------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10470E+00 :EFG001: EFG = 4.21088 *10**21 V / m**2 V20 TOT/SRF= 3.64673 -0.07168 V22 TOT/SRF= -0.01166 0.00014 V22M TOT/SRF= -0.05856 -0.00032 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.11710 -0.05856 0.00000 -2.16514 0.00000 0.00000 -0.05856 -2.09378 0.00000 0.00000 -2.04573 0.00000 0.00000 0.00000 4.21088 0.00000 0.00000 4.21088 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8205 0.0000 0.8205 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.4 :ETA001: ASYMM. ETA = 0.02836 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10474E+00 :EFG002: EFG = 4.86501 *10**21 V / m**2 V20 TOT/SRF= 4.21323 -0.06939 V22 TOT/SRF= 0.02263 -0.00008 V22M TOT/SRF= 0.05891 0.00032 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.40988 0.05891 0.00000 -2.36939 0.00000 0.00000 0.05891 -2.45514 0.00000 0.00000 -2.49562 0.00000 0.00000 0.00000 4.86501 0.00000 0.00000 4.86501 MAIN DIRECTIONS OF THE EFG 1.0000 -0.6871 0.0000 0.6871 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.5 :ETA002: ASYMM. ETA = 0.02595 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23924E+00 :EFG003: EFG = 6.51262 *10**21 V / m**2 V20 TOT/SRF= -5.55071 -0.03582 V22 TOT/SRF= 0.00161 -0.00005 V22M TOT/SRF= 3.30791 0.02746 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20631 3.30791 0.00000 6.51262 0.00000 0.00000 3.30791 3.20310 0.00000 0.00000 -0.10321 0.00000 0.00000 0.00000 -6.40941 0.00000 0.00000 -6.40941 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9995 0.0000 0.9995 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 45.0 :ETA003: ASYMM. ETA = 0.96830 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.53802 *10**21 V / m**2 V20 TOT/SRF= -5.55900 -0.03575 V22 TOT/SRF= -0.00427 0.00005 V22M TOT/SRF= 3.32853 0.02734 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20522 3.32853 0.00000 -0.11904 0.00000 0.00000 3.32853 3.21376 0.00000 0.00000 6.53802 0.00000 0.00000 0.00000 -6.41898 0.00000 0.00000 -6.41898 MAIN DIRECTIONS OF THE EFG 1.0000 0.9987 0.0000 -0.9987 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.96359 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23908E+00 :EFG005: EFG = 6.50061 *10**21 V / m**2 V20 TOT/SRF= -5.54986 -0.03571 V22 TOT/SRF= 0.01670 0.00023 V22M TOT/SRF= -3.29636 -0.02732 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.22091 -3.29636 0.00000 6.50061 0.00000 0.00000 -3.29636 3.18751 0.00000 0.00000 -0.09219 0.00000 0.00000 0.00000 -6.40842 0.00000 0.00000 -6.40842 MAIN DIRECTIONS OF THE EFG 1.0000 0.9949 0.0000 -0.9949 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97164 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23947E+00 :EFG006: EFG = 6.54507 *10**21 V / m**2 V20 TOT/SRF= -5.56655 -0.03587 V22 TOT/SRF= -0.01963 -0.00022 V22M TOT/SRF= -3.33117 -0.02744 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19422 -3.33117 0.00000 -0.11738 0.00000 0.00000 -3.33117 3.23348 0.00000 0.00000 6.54507 0.00000 0.00000 0.00000 -6.42770 0.00000 0.00000 -6.42770 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9941 0.0000 0.9941 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.8 :ETA006: ASYMM. ETA = 0.96413 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68794E+00 :EFG007: EFG = 8.22853 *10**21 V / m**2 V20 TOT/SRF= 7.12611 0.51762 V22 TOT/SRF= 0.00037 0.00007 V22M TOT/SRF= 0.07665 0.00090 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11389 0.07665 0.00000 -4.03761 0.00000 0.00000 0.07665 -4.11464 0.00000 0.00000 -4.19092 0.00000 0.00000 0.00000 8.22853 0.00000 0.00000 8.22853 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9952 0.0000 0.9952 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01863 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68777E+00 :EFG008: EFG = 8.26669 *10**21 V / m**2 V20 TOT/SRF= 7.15916 0.51814 V22 TOT/SRF= 0.00803 0.00003 V22M TOT/SRF= 0.04530 0.00081 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12532 0.04530 0.00000 -4.08734 0.00000 0.00000 0.04530 -4.14137 0.00000 0.00000 -4.17935 0.00000 0.00000 0.00000 8.26669 0.00000 0.00000 8.26669 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8384 0.0000 0.8384 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 40.0 :ETA008: ASYMM. ETA = 0.01113 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68751E+00 :EFG009: EFG = 8.21814 *10**21 V / m**2 V20 TOT/SRF= 7.11712 0.51771 V22 TOT/SRF= -0.00185 0.00014 V22M TOT/SRF= -0.04664 -0.00075 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11092 -0.04664 0.00000 -4.15575 0.00000 0.00000 -0.04664 -4.10723 0.00000 0.00000 -4.06240 0.00000 0.00000 0.00000 8.21814 0.00000 0.00000 8.21814 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9612 0.0000 0.9612 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 43.9 :ETA009: ASYMM. ETA = 0.01136 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68810E+00 :EFG010: EFG = 8.27378 *10**21 V / m**2 V20 TOT/SRF= 7.16530 0.51798 V22 TOT/SRF= 0.00313 -0.00012 V22M TOT/SRF= -0.07743 -0.00099 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.13376 -0.07743 0.00000 -4.05940 0.00000 0.00000 -0.07743 -4.14003 0.00000 0.00000 -4.21438 0.00000 0.00000 0.00000 8.27378 0.00000 0.00000 8.27378 MAIN DIRECTIONS OF THE EFG 1.0000 0.9603 0.0000 -0.9603 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.8 :ETA010: ASYMM. ETA = 0.01873 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55236E+00 :EFG011: EFG = 12.70143 *10**21 V / m**2 V20 TOT/SRF= -5.91075 -0.47963 V22 TOT/SRF= 0.00233 0.00006 V22M TOT/SRF= -9.28883 -0.87286 V21 TOT/SRF= -0.08417 -0.00084 V21M TOT/SRF= -0.11487 -0.00143 3.41490 -9.28883 -0.08417 12.70143 0.00000 0.00000 -9.28883 3.41025 -0.11487 0.00000 -5.85582 0.00000 -0.08417 -0.11487 -6.82515 0.00000 0.00000 -6.84561 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1019 -0.9998 0.9999 0.1035 0.0016 -0.2053 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07793 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55253E+00 :EFG012: EFG = 12.71155 *10**21 V / m**2 V20 TOT/SRF= -5.94989 -0.48017 V22 TOT/SRF= -0.00181 -0.00007 V22M TOT/SRF= -9.27631 -0.87290 V21 TOT/SRF= 0.05930 0.00063 V21M TOT/SRF= 0.11079 0.00136 3.43336 -9.27631 0.05930 12.71155 0.00000 0.00000 -9.27631 3.43699 0.11079 0.00000 -5.82727 0.00000 0.05930 0.11079 -6.87035 0.00000 0.00000 -6.88428 MAIN DIRECTIONS OF THE EFG -0.9998 1.0000 -0.0802 1.0000 0.9994 -0.0828 0.0026 0.1630 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 134.9 :ETA012: ASYMM. ETA = 0.08315 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 25.209493409 0.000000000 0.000000000 -25.209493409 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.551755160 0.000000000 0.000000000 31.551755160 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.415475892 0.000000000 0.000000000 -91.415475892 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.157259610 0.000000000 0.000000000 -84.157259610 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 92.290922817 0.000000000 0.000000000 -92.290922817 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.982334046 0.000000000 0.000000000 -84.982334046 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 350.433646502 0.000000000 0.000000000 -350.433646502 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 351.266808037 0.000000000 0.000000000 -351.266808037 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 349.858945882 0.000000000 0.000000000 -349.858945882 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 351.802629107 0.000000000 0.000000000 -351.802629107 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 340.967640291 241.336512581 240.846918132 2.895072891 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.444396729 239.774265681 240.262754313 -2.146829771 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1261434E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1261434E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1262578E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1262578E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4543486E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4543486E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4548632E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4548632E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4541831E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4541831E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4548985E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4548985E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8322744E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8322744E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8291101E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8291101E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8314365E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8314365E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8301742E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8301742E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1460193E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1460193E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1461365E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1461365E-02 :DEN : DENSITY INTEGRAL = -154607.79546283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62176 0.62176 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01777 -1.01799 :VZERO:v0,v0c,v0x 0.16715 0.62176 -0.45461 v5,v5c,v5x 0.16715 0.62176 -0.45461 :VZERY:v0,v0c,v0x -1.94248 -1.01777 -0.92471 v5,v5c,v5x -1.94269 -1.01799 -0.92470 :VZERX:v0,v0c,v0x -0.06896 0.52200 -0.59096 v5,v5c,v5x -0.06896 0.52200 -0.59096 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6825 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 144 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 156 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.707 3 4 146 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6824 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9932 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 168 LOCAL ORBITAL :E1_0003: E( 1)= -0.6123 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 177 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 166 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 176 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9934 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 171 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9929 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 169 LOCAL ORBITAL :E1_0006: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 194 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6797 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6800 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 199 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6793 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 194 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7702 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 201 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7699 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 197 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984192 -6.2984165 -6.2984163 -6.2984139 -6.2981168 :EIG00006: -6.2981167 -6.2981153 -6.2981152 -3.6850995 -3.6850938 :EIG00011: -3.6850840 -3.6850823 -3.6850640 -3.6850606 -3.6850426 :EIG00016: -3.6850352 -3.6849837 -3.6849757 -3.6849734 -3.6849702 :EIG00021: -3.6849640 -3.6849532 -3.6849508 -3.6849343 -3.6849292 :EIG00026: -3.6849283 -3.6849238 -3.6849218 -3.6847918 -3.6847898 :EIG00031: -3.6847811 -3.6847519 -3.6782851 -3.6782816 -3.6782785 :EIG00036: -3.6782687 -3.6782185 -3.6782117 -3.6782107 -3.6782072 :EIG00041: -3.6769677 -3.6769604 -3.6769587 -3.6769544 -3.6769522 :EIG00046: -3.6769448 -3.6769399 -3.6769237 -3.6768744 -3.6768668 :EIG00051: -3.6768635 -3.6768498 -3.6768479 -3.6768416 -3.6768409 :EIG00056: -3.6768379 -3.6679759 -3.6679726 -3.6679685 -3.6679593 :EIG00061: -3.6679398 -3.6679301 -3.6679138 -3.6678937 -3.1244363 :EIG00066: -3.1244358 -3.1244128 -3.1244120 -3.1243549 -3.1243521 :EIG00071: -3.1243311 -3.1243289 -3.1230757 -3.1230528 -3.1230434 :EIG00076: -3.1230296 -3.1229912 -3.1229665 -3.1229606 -3.1229475 :EIG00081: -3.1186587 -3.1186502 -3.1186467 -3.1186202 -3.1181615 :EIG00086: -3.1181608 -3.1181581 -3.1181332 -1.9415427 -1.9412917 :EIG00091: -1.9408713 -1.9405041 -1.9377116 -1.9373565 -1.9369792 :EIG00096: -1.9368529 -1.9367373 -1.9367270 -1.9366598 -1.9365361 :EIG00101: -1.9358263 -1.9358254 -1.9358156 -1.9358154 -0.8931539 :EIG00106: -0.8923542 -0.8912397 -0.8904682 -0.8340534 -0.8340497 :EIG00111: -0.8339552 -0.8339522 -0.8016480 -0.8016046 -0.8014513 :EIG00116: -0.8013707 -0.8005906 -0.8005786 -0.8003684 -0.8003636 :EIG00121: -0.7471204 -0.7459280 -0.7416371 -0.7413017 -0.7412166 :EIG00126: -0.7392162 -0.7392076 -0.7339615 -0.7250568 -0.7229392 :EIG00131: -0.7228980 -0.7219672 -0.7205181 -0.7204944 -0.7196050 :EIG00136: -0.7194888 -0.6441674 -0.6441659 -0.6416437 -0.6416242 :EIG00141: -0.6372105 -0.6371727 -0.6321918 -0.6321769 -0.6277550 :EIG00146: -0.6277493 -0.6257862 -0.6257726 -0.6236380 -0.6236041 :EIG00151: -0.6223204 -0.6222765 -0.6200180 -0.6198998 -0.6176431 :EIG00156: -0.6174481 -0.6144137 -0.6141608 -0.6140624 -0.6118648 :EIG00161: -0.6090252 -0.6078346 -0.6042058 -0.6023222 -0.6016719 :EIG00166: -0.6013556 -0.6012983 -0.6010713 -0.6002536 -0.5980462 :EIG00171: -0.5979477 -0.5969393 -0.5964265 -0.5960337 -0.5960161 :EIG00176: -0.5947452 -0.5919776 -0.5919453 -0.5896345 -0.5895897 :EIG00181: -0.5799482 -0.5747691 -0.5739956 -0.5731233 -0.0333378 :EIG00186: -0.0333254 -0.0332466 -0.0332297 -0.0286634 -0.0286504 :EIG00191: -0.0285706 -0.0285585 0.0584010 0.0584081 0.0597208 :EIG00196: 0.0597211 0.1404378 0.1404570 0.1413217 0.1413857 :EIG00201: 0.1431809 0.1432356 0.1442232 0.1442338 0.1613412 :EIG00206: 0.1617763 0.1638606 0.1663551 0.1693649 0.1693670 :EIG00211: 0.1727237 0.1727262 0.1872273 0.1874403 0.1879890 :EIG00216: 0.1885928 0.1917996 0.1921567 0.1926515 0.1930351 :EIG00221: 0.2249597 0.2341062 0.2448450 0.2496546 0.2687181 :EIG00226: 0.2688062 0.2692811 0.2693086 0.2697457 0.2701807 :EIG00231: 0.2707012 0.2724407 0.3100604 0.3103609 0.3174327 :EIG00236: 0.3185161 0.3318397 0.3318932 0.3334003 0.3341810 :EIG00241: 0.3356150 0.3357197 0.3365315 0.3378286 0.3379267 :EIG00246: 0.3385775 0.3394608 0.3436576 0.3446097 0.3461497 :EIG00251: 0.3469108 0.3474988 0.3539983 0.3601163 0.3602400 :EIG00256: 0.3630989 0.3643406 0.3686350 0.3718861 0.3723609 :EIG00261: 0.3735042 0.3756822 0.3794964 0.3814944 0.3816330 :EIG00266: 0.3844934 0.3861774 0.3907174 0.3927799 0.3935808 :EIG00271: 0.3954174 0.3958445 0.3961674 0.3977996 0.3990147 :EIG00276: 0.3994871 0.3996718 0.3998447 0.4021872 0.4027514 :EIG00281: 0.4082325 0.4083330 0.4148476 0.4148612 0.4812319 :EIG00286: 0.4812669 0.4874389 0.4876226 0.4960527 0.4962505 :EIG00291: 0.5011006 0.5012981 0.5017618 0.5017771 0.5021748 :EIG00296: 0.5022437 0.5774165 0.5777248 0.5780797 0.5784774 :EIG00301: 0.5793187 0.5802095 0.5803792 0.5805683 0.6606197 :EIG00306: 0.6606342 0.6614220 0.6615527 0.6856052 0.6904339 :EIG00311: 0.6931796 0.6933442 0.7648075 0.7679863 0.7720710 :EIG00316: 0.7778533 0.7835037 0.7837244 0.7874761 0.7901730 :EIG00321: 0.7908889 0.7971890 0.8001083 0.8155767 0.8407810 :EIG00326: 0.8408145 0.8562071 0.8562696 0.8809283 0.8810012 :EIG00331: 0.8844161 0.8969558 0.9019716 0.9027476 0.9042338 :EIG00336: 0.9128012 0.9202756 0.9229685 0.9404635 0.9583195 :EIG00341: 0.9674501 0.9676108 0.9676262 0.9678243 0.9694167 :EIG00346: 0.9696122 0.9700832 0.9705486 0.9852785 1.0017679 :EIG00351: 1.0032098 1.0047045 1.0061111 1.0065527 1.0160022 :EIG00356: 1.0166038 1.0170851 1.0171112 1.0220978 1.0223358 :EIG00361: 1.0223493 1.0224234 1.0276240 1.0306561 1.0322357 :EIG00366: 1.0399356 1.0470797 1.0534212 1.0562135 1.0563437 :EIG00371: 1.0772667 1.0778379 1.0921450 1.1005101 1.1099552 :EIG00376: 1.1156890 1.1237542 1.1250015 1.1419528 1.1463417 :EIG00381: 1.1464053 1.1487278 1.1494332 1.1519718 1.1596459 :EIG00386: 1.1717122 1.1722792 1.1742769 1.1751050 1.1755902 :EIG00391: 1.1766858 1.1769781 1.1776422 1.1786266 1.1788643 :EIG00396: 1.1806426 1.1892554 1.1894435 1.1900647 1.1929984 :EIG00401: 1.1930506 1.1934332 1.1938267 1.1947137 1.2014412 :EIG00406: 1.2080912 1.2136649 1.2160662 1.2441630 1.2448873 :EIG00411: 1.2769252 1.2790642 1.2817985 1.2853944 1.2874286 :EIG00416: 1.2956684 1.2985892 1.3107159 1.3245262 1.3274777 :EIG00421: 1.3351729 1.3385546 1.3408212 1.3417711 1.3446846 :EIG00426: 1.3593185 1.3603833 1.3905695 1.4082023 1.4082583 :EIG00431: 1.4083657 1.4083709 1.4231938 1.4233128 1.4416478 :EIG00436: 1.4433063 1.4617635 1.4654522 1.4661134 1.4716109 :EIG00441: 1.4720732 1.4735207 1.4875711 1.4931722 1.4951449 :EIG00446: 1.4980053 1.4998055 1.5147447 1.5293143 1.5357920 :EIG00451: 1.5384707 1.5442369 1.5583289 1.5607432 1.5622470 :EIG00456: 1.5630220 1.5632056 1.5676986 1.5692584 1.5699751 :EIG00461: 1.5726807 1.5733005 1.5751217 1.5752259 1.5948574 :EIG00466: 1.5969564 1.6148465 1.6198212 1.6238635 1.6362469 :EIG00471: 1.6505907 1.6509367 1.6606443 1.6712058 1.6771613 :EIG00476: 1.6826919 1.6832062 1.6861119 1.6878073 1.7016281 :EIG00481: 1.7133895 1.7191173 1.7274923 1.7491832 1.7717333 :EIG00486: 1.7745448 1.8006157 1.8009070 1.8044453 1.8056390 :EIG00491: 1.8213810 1.8229612 1.8286250 1.8318986 1.8320551 :EIG00496: 1.8515501 1.8568386 1.8579926 1.8690556 1.8795102 :EIG00501: 1.8950810 1.9016648 1.9023958 1.9077203 1.9112292 :EIG00506: 1.9114597 1.9257947 1.9407545 1.9441151 1.9470235 :EIG00511: 1.9487613 1.9499994 1.9606841 1.9617525 1.9725754 :EIG00516: 1.9787764 1.9801396 1.9825133 1.9867162 1.9964703 :EIG00521: 2.0051390 2.0114083 2.0120588 2.0122527 2.0187896 :EIG00526: 2.0190036 2.0231736 2.0277316 2.0297387 2.0308731 :EIG00531: 2.0336726 2.0361668 2.0400174 2.0410556 2.0412333 :EIG00536: 2.0443314 2.0477000 2.0506601 2.0555258 2.0589428 :EIG00541: 2.0606470 2.0697681 2.0775301 2.0784070 2.0852698 :EIG00546: 2.0868448 2.0899343 2.0931924 2.0974037 2.0993239 :EIG00551: 2.1021684 2.1032189 2.1036080 2.1107084 2.1112004 :EIG00556: 2.1149151 2.1155997 2.1164352 2.1165768 2.1265044 :EIG00561: 2.1277073 2.1292810 2.1299406 2.1414387 2.1427245 :EIG00566: 2.1448710 2.1487000 2.1554737 2.1646712 2.1708703 :EIG00571: 2.1737288 2.1817449 2.1957052 2.1972630 2.2056756 :EIG00576: 2.2272267 2.2536740 2.2556623 2.2622104 2.2649717 :EIG00581: 2.2652457 2.2715808 2.2730528 2.2765684 2.2785298 :EIG00586: 2.2787116 2.2797388 2.2951506 2.2960895 2.2981484 :EIG00591: 2.2982891 2.3057164 2.3073940 2.3120730 2.3130940 :EIG00596: 2.3167847 2.3172735 2.3178811 2.3322489 2.3348396 :EIG00601: 2.3431336 2.3484735 2.3493688 2.3508591 2.3570964 :EIG00606: 2.3577317 2.3592570 2.3615243 2.3617566 2.3631269 :EIG00611: 2.3685235 2.3732686 2.3798511 2.3813092 2.3886748 :EIG00616: 2.3923737 2.3996397 2.3998041 2.4006238 2.4025853 :EIG00621: 2.4066750 2.4125488 2.4135376 2.4152850 2.4172180 :EIG00626: 2.4186839 2.4233669 2.4234619 2.4367693 2.4367918 :EIG00631: 2.4403994 2.4420131 2.4460626 2.4468643 2.4599494 :EIG00636: 2.4629710 2.4639210 2.4642799 2.4729712 2.4754929 :EIG00641: 2.4770314 2.4796874 2.4816695 2.4861254 2.4889372 :EIG00646: 2.4890167 2.4958064 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984192 -6.2984192 -6.2984165 -6.2984165 -6.2984163 -6.2984163 -6.2984139 -6.2984139 -6.2981168 -6.2981168 -6.2981167 -6.2981167 -6.2981153 -6.2981153 -6.2981152 -6.2981152 -3.8133257 -3.8133257 -3.8133123 -3.8133123 -3.8133048 -3.8133048 -3.8132762 -3.8132762 -3.8131747 -3.8131747 -3.8131704 -3.8131704 -3.8131655 -3.8131655 -3.8131604 -3.8131604 -3.8131419 -3.8131419 -3.8131393 -3.8131393 -3.8131329 -3.8131329 -3.8131174 -3.8131174 -3.8129636 -3.8129636 -3.8129600 -3.8129600 -3.8129583 -3.8129583 -3.8129523 -3.8129523 -3.8042911 -3.8042911 -3.8042829 -3.8042829 -3.8042786 -3.8042786 -3.8042652 -3.8042652 -3.8042358 -3.8042358 -3.8042322 -3.8042322 -3.8042294 -3.8042294 -3.8042140 -3.8042140 -3.7062257 -3.7062257 -3.7060677 -3.7060677 -3.7059460 -3.7059460 -3.7059235 -3.7059234 -3.7052026 -3.7052026 -3.7050820 -3.7050820 -3.7050758 -3.7050758 -3.7049149 -3.7049148 -3.5866043 -3.5866043 -3.5865833 -3.5865833 -3.5865685 -3.5865685 -3.5865485 -3.5865485 -3.5865176 -3.5865176 -3.5865074 -3.5865074 -3.5865048 -3.5865048 -3.5865025 -3.5865025 -3.5825256 -3.5825256 -3.5825156 -3.5825156 -3.5825132 -3.5825132 -3.5824879 -3.5824879 -3.5824124 -3.5824124 -3.5824082 -3.5824082 -3.5824072 -3.5824072 -3.5823931 -3.5823931 -3.5814031 -3.5814031 -3.5813993 -3.5813993 -3.5813932 -3.5813932 -3.5813830 -3.5813830 -3.5812242 -3.5812242 -3.5812197 -3.5812197 -3.5812162 -3.5812162 -3.5812064 -3.5812064 -3.5737898 -3.5737898 -3.5737811 -3.5737811 -3.5737751 -3.5737751 -3.5737652 -3.5737652 -3.5737514 -3.5737514 -3.5737475 -3.5737475 -3.5737407 -3.5737407 -3.5737219 -3.5737219 -2.8440757 -2.8440757 -2.8440196 -2.8440196 -2.8439875 -2.8439875 -2.8439282 -2.8439282 -2.8414829 -2.8414829 -2.8414405 -2.8414405 -2.8414313 -2.8414313 -2.8414200 -2.8414200 -2.8387532 -2.8387532 -2.8386830 -2.8386830 -2.8386482 -2.8386481 -2.8386240 -2.8386240 -2.8383448 -2.8383448 -2.8383097 -2.8383097 -2.8382635 -2.8382635 -2.8382479 -2.8382479 -1.9415425 -1.9415425 -1.9412904 -1.9412904 -1.9408682 -1.9408681 -1.9404990 -1.9404990 -1.9377111 -1.9377111 -1.9373544 -1.9373544 -1.9369763 -1.9369763 -1.9368512 -1.9368512 -1.9367372 -1.9367372 -1.9367268 -1.9367268 -1.9366588 -1.9366588 -1.9365331 -1.9365331 -1.9358263 -1.9358263 -1.9358254 -1.9358254 -1.9358155 -1.9358155 -1.9358154 -1.9358154 -0.8935881 -0.8935881 -0.8927895 -0.8927895 -0.8916804 -0.8916804 -0.8909156 -0.8909156 -0.8347270 -0.8347270 -0.8347240 -0.8347240 -0.8346238 -0.8346238 -0.8346223 -0.8346223 -0.8043846 -0.8043846 -0.8043592 -0.8043592 -0.8043206 -0.8043206 -0.8042752 -0.8042752 -0.7980593 -0.7980593 -0.7980330 -0.7980330 -0.7980029 -0.7980029 -0.7979923 -0.7979923 -0.7486884 -0.7486884 -0.7476815 -0.7476815 -0.7434867 -0.7434867 -0.7422829 -0.7422829 -0.7422587 -0.7422587 -0.7402997 -0.7402997 -0.7402810 -0.7402810 -0.7360216 -0.7360216 -0.7259720 -0.7259720 -0.7245866 -0.7245866 -0.7245419 -0.7245419 -0.7237475 -0.7237475 -0.7224935 -0.7224935 -0.7224415 -0.7224415 -0.7207255 -0.7207255 -0.7205175 -0.7205175 -0.6760438 -0.6760438 -0.6760392 -0.6760392 -0.6743044 -0.6743044 -0.6742514 -0.6742514 -0.6639615 -0.6639615 -0.6636008 -0.6636008 -0.6628379 -0.6628379 -0.6614991 -0.6614991 -0.6593913 -0.6593913 -0.6589467 -0.6589467 -0.6572997 -0.6572997 -0.6568752 -0.6568752 -0.6551914 -0.6551914 -0.6550930 -0.6550930 -0.6545771 -0.6545771 -0.6544210 -0.6544209 -0.6110093 -0.6110093 -0.6110057 -0.6110057 -0.6108746 -0.6108746 -0.6108713 -0.6108713 -0.5946296 -0.5946296 -0.5945002 -0.5945002 -0.5939840 -0.5939840 -0.5935820 -0.5935820 -0.5924421 -0.5924421 -0.5917213 -0.5917213 -0.5915578 -0.5915578 -0.5902138 -0.5902138 -0.5852181 -0.5852181 -0.5846829 -0.5846829 -0.5844620 -0.5844620 -0.5835392 -0.5835392 -0.5823232 -0.5823232 -0.5813958 -0.5813958 -0.5795964 -0.5795964 -0.5785956 -0.5785956 -0.5779614 -0.5779614 -0.5774059 -0.5774059 -0.5758700 -0.5758700 -0.5751156 -0.5751156 -0.5724832 -0.5724832 -0.5723943 -0.5723942 -0.5716831 -0.5716831 -0.5715290 -0.5715290 -0.5646335 -0.5646335 -0.5593129 -0.5593128 -0.5573489 -0.5573488 -0.5572352 -0.5572352 -0.0346453 -0.0346453 -0.0346341 -0.0346341 -0.0345179 -0.0345179 -0.0345045 -0.0345045 -0.0313557 -0.0313557 -0.0313433 -0.0313433 -0.0312276 -0.0312276 -0.0312157 -0.0312157 0.0589457 0.0589457 0.0589534 0.0589534 0.0603201 0.0603201 0.0603217 0.0603217 0.1327043 0.1327043 0.1327057 0.1327057 0.1329713 0.1329713 0.1329889 0.1329889 0.1462287 0.1462287 0.1462880 0.1462880 0.1464506 0.1464506 0.1465063 0.1465063 0.1580009 0.1580009 0.1583207 0.1583207 0.1600921 0.1600921 0.1622084 0.1622085 0.1725778 0.1725778 0.1728207 0.1728207 0.1734584 0.1734584 0.1739446 0.1739446 0.1748728 0.1748728 0.1755570 0.1755570 0.1758189 0.1758189 0.1758522 0.1758523 0.2056289 0.2056289 0.2059476 0.2059476 0.2065051 0.2065051 0.2069981 0.2069981 0.2285460 0.2285460 0.2366425 0.2366425 0.2455389 0.2455389 0.2490681 0.2490681 0.2603294 0.2603294 0.2607725 0.2607725 0.2628847 0.2628847 0.2650310 0.2650310 0.2731057 0.2731057 0.2733924 0.2733924 0.2740592 0.2740592 0.2743423 0.2743423 0.3098776 0.3098776 0.3102095 0.3102095 0.3169822 0.3169822 0.3181378 0.3181378 0.3313144 0.3313144 0.3317678 0.3317678 0.3333935 0.3333935 0.3338741 0.3338741 0.3339121 0.3339121 0.3344559 0.3344559 0.3357590 0.3357590 0.3370009 0.3370010 0.3388318 0.3388318 0.3394877 0.3394877 0.3401761 0.3401762 0.3442742 0.3442742 0.3448150 0.3448150 0.3456126 0.3456126 0.3465733 0.3465733 0.3475160 0.3475160 0.3542662 0.3542662 0.3583503 0.3583503 0.3586806 0.3586806 0.3615805 0.3615805 0.3626766 0.3626766 0.3691467 0.3691467 0.3720244 0.3720244 0.3724249 0.3724249 0.3734834 0.3734834 0.3757219 0.3757219 0.3779696 0.3779696 0.3799675 0.3799675 0.3807839 0.3807839 0.3842772 0.3842772 0.3847322 0.3847322 0.3906476 0.3906476 0.3920986 0.3920986 0.3925852 0.3925852 0.3947373 0.3947373 0.3950122 0.3950122 0.3969821 0.3969821 0.3970928 0.3970928 0.3989936 0.3989936 0.3999575 0.3999575 0.4001824 0.4001824 0.4010363 0.4010364 0.4021727 0.4021727 0.4037749 0.4037749 0.4082019 0.4082019 0.4083779 0.4083779 0.4148069 0.4148069 0.4149199 0.4149199 0.4707319 0.4707319 0.4771326 0.4771326 0.4848224 0.4848224 0.4885652 0.4885652 0.4903491 0.4903491 0.4939352 0.4939352 0.4985259 0.4985259 0.5007052 0.5007052 0.5085562 0.5085563 0.5094235 0.5094235 0.5125508 0.5125508 0.5159938 0.5159938 0.5613994 0.5613994 0.5620197 0.5620197 0.5626130 0.5626130 0.5628038 0.5628038 0.5922907 0.5922907 0.5929528 0.5929528 0.5934783 0.5934783 0.5935451 0.5935451 0.6645386 0.6645386 0.6645841 0.6645841 0.6653216 0.6653216 0.6653427 0.6653427 0.6900580 0.6900580 0.6952004 0.6952004 0.6982290 0.6982290 0.6985288 0.6985288 0.7648114 0.7648114 0.7683536 0.7683536 0.7720895 0.7720895 0.7780175 0.7780175 0.7840200 0.7840200 0.7865019 0.7865019 0.7918335 0.7918335 0.7945533 0.7945533 0.7950095 0.7950095 0.7972485 0.7972485 0.8015241 0.8015241 0.8156217 0.8156218 0.8408385 0.8408385 0.8408888 0.8408888 0.8563404 0.8563404 0.8564172 0.8564172 0.8810997 0.8810997 0.8811918 0.8811918 0.8844072 0.8844072 0.8968881 0.8968881 0.9021717 0.9021717 0.9029593 0.9029593 0.9042410 0.9042410 0.9127713 0.9127713 0.9202847 0.9202847 0.9229537 0.9229537 0.9404755 0.9404755 0.9583381 0.9583381 0.9674285 0.9674286 0.9676015 0.9676015 0.9676636 0.9676636 0.9678146 0.9678146 0.9732817 0.9732817 0.9735121 0.9735121 0.9739974 0.9739974 0.9744539 0.9744539 0.9852966 0.9852966 1.0017341 1.0017341 1.0032226 1.0032226 1.0046017 1.0046017 1.0059522 1.0059522 1.0065246 1.0065246 1.0159445 1.0159445 1.0160645 1.0160645 1.0173801 1.0173801 1.0182792 1.0182792 1.0222175 1.0222175 1.0223903 1.0223903 1.0226312 1.0226312 1.0226970 1.0226970 1.0277658 1.0277658 1.0307404 1.0307404 1.0324580 1.0324580 1.0401438 1.0401438 1.0473709 1.0473709 1.0535808 1.0535808 1.0563342 1.0563342 1.0565079 1.0565079 1.0772653 1.0772653 1.0779292 1.0779292 1.0921362 1.0921362 1.1005022 1.1005022 1.1099227 1.1099227 1.1156086 1.1156086 1.1229225 1.1229225 1.1257994 1.1257994 1.1420764 1.1420764 1.1461310 1.1461310 1.1462787 1.1462787 1.1489098 1.1489098 1.1496590 1.1496590 1.1524201 1.1524201 1.1598728 1.1598728 1.1717533 1.1717533 1.1722539 1.1722539 1.1743349 1.1743350 1.1747935 1.1747935 1.1758261 1.1758261 1.1768437 1.1768437 1.1768876 1.1768876 1.1777865 1.1777865 1.1787804 1.1787804 1.1789637 1.1789637 1.1806922 1.1806922 1.1890819 1.1890819 1.1894080 1.1894080 1.1900738 1.1900738 1.1928220 1.1928220 1.1931711 1.1931711 1.1934747 1.1934747 1.1938877 1.1938877 1.1949229 1.1949229 1.2014417 1.2014417 1.2083729 1.2083729 1.2135261 1.2135261 1.2164180 1.2164180 1.2441086 1.2441086 1.2450223 1.2450223 1.2769190 1.2769190 1.2790733 1.2790733 1.2817776 1.2817776 1.2854060 1.2854060 1.2874014 1.2874014 1.2956883 1.2956883 1.2986110 1.2986110 1.3107301 1.3107301 1.3245005 1.3245005 1.3274114 1.3274114 1.3352166 1.3352166 1.3385237 1.3385237 1.3408455 1.3408455 1.3417919 1.3417919 1.3447036 1.3447036 1.3592975 1.3592975 1.3603833 1.3603833 1.3905859 1.3905859 1.4082469 1.4082469 1.4082602 1.4082602 1.4084039 1.4084039 1.4084207 1.4084207 1.4222320 1.4222320 1.4223276 1.4223276 1.4401371 1.4401371 1.4426657 1.4426657 1.4604087 1.4604087 1.4656331 1.4656331 1.4665814 1.4665814 1.4700121 1.4700122 1.4713768 1.4713768 1.4721561 1.4721561 1.4825973 1.4825973 1.4877836 1.4877836 1.4938752 1.4938752 1.4948392 1.4948392 1.4968334 1.4968334 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233912 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1677 5.9739 5.044614.0399 1.0272 1.0272 1.0246 0.6742 1.2469 0.7316 1.2700 1.2704 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0259 -6.1901 5.8360 -3.1134 0.3541 -0.2327 13.9992 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1418 0.1994 0.1379 0.2275 4.6905 0.4186 0.0407 0.2531 QXX QXY QYY QZZ UP TO R :VZZ001: -2.34838 0.00834 -2.38817 4.73656 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044414.0399 1.0271 1.0271 1.0246 0.6742 1.2463 0.7312 1.2705 1.2705 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0261 -6.1896 5.8359 -3.1134 0.3532 -0.2333 13.9992 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1416 0.1997 0.1379 0.2274 4.6912 0.4187 0.0407 0.2529 QXX QXY QYY QZZ UP TO R :VZZ002: -2.27838 -0.00788 -2.25868 4.53705 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537799 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7791 1.7791 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9182 -1.9331 5.2538 -0.6194 0.0105 -0.4384 0.0016 -0.6009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0337 0.2988 0.1542 0.2928 0.1502 0.2842 0.0127 0.2878 QXX QXY QYY QZZ UP TO R :VZZ003: 3.19798 3.28118 3.19331 -6.39129 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538099 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7792 1.7790 1.7395 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9182 -1.9329 5.2538 -0.6192 0.0102 -0.4496 0.0016 -0.6026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0336 0.2999 0.1543 0.2931 0.1508 0.2847 0.0127 0.2872 QXX QXY QYY QZZ UP TO R :VZZ004: 3.19009 3.30747 3.20314 -6.39323 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537795 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9182 -1.9333 5.2537 -0.6195 0.0104 -0.4406 0.0016 -0.6042 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0338 0.2983 0.1543 0.2929 0.1502 0.2840 0.0127 0.2877 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20957 -3.27746 3.17559 -6.38516 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538086 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7789 1.7792 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9182 -1.9328 5.2538 -0.6191 0.0102 -0.4498 0.0016 -0.6033 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0336 0.3003 0.1543 0.2929 0.1509 0.2847 0.0127 0.2868 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18238 -3.30997 3.21852 -6.40090 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568412 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8525 0.0140 0.0034 1.3347 1.3347 1.2089 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6672 -0.7120 0.1618 -0.1336 0.0033 -1.0111 0.0008 -1.3422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0301 0.2335 3.6907 0.2595 0.0108 0.3748 0.0026 0.3868 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80851 0.07755 -3.80621 7.61471 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.569304 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8535 0.0141 0.0034 1.3353 1.3355 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6672 -0.7122 0.1621 -0.1335 0.0033 -1.0114 0.0008 -1.3447 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0301 0.2331 3.6914 0.2593 0.0108 0.3751 0.0026 0.3871 QXX QXY QYY QZZ UP TO R :VZZ008: -3.83225 0.04565 -3.84132 7.67357 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.569247 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8533 0.0140 0.0034 1.3350 1.3351 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6672 -0.7125 0.1588 -0.1358 0.0033 -1.0128 0.0008 -1.3435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0302 0.2347 3.6946 0.2594 0.0108 0.3750 0.0026 0.3871 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80975 -0.04676 -3.81388 7.62363 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568553 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8528 0.0140 0.0034 1.3350 1.3351 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6672 -0.7119 0.1616 -0.1337 0.0033 -1.0115 0.0008 -1.3433 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0301 0.2329 3.6912 0.2592 0.0108 0.3748 0.0026 0.3869 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82649 -0.07916 -3.83354 7.66003 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.696815 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9508 0.0381 0.0098 1.3126 1.3125 1.4040 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6567 -0.8120 0.1437 -0.2487 0.0071 -1.4630 0.0019 -2.0700 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0378 0.2573 3.8071 0.2803 0.0309 0.4213 0.0078 0.3889 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12496 -8.35797 3.12927 -6.25423 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.696153 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9502 0.0381 0.0098 1.3124 1.3124 1.4036 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6567 -0.8118 0.1456 -0.2457 0.0071 -1.4628 0.0019 -2.0713 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0377 0.2565 3.8046 0.2797 0.0309 0.4212 0.0078 0.3885 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12332 -8.35603 3.11756 -6.24089 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.011391 :SUM : SUM OF EIGENVALUES = -765.972931134 :XSUM : SUM OF EIGENVALUES = -766.539609630 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.107945707 Phidc= 93.8115461816 Eimp-TrlogGimp= -42.9549876599 Tr(Sigma*G)/2-Phidc= -50.7036004746 = 17.520994345 sum_i Sigma_oo(i)*n(i)/2= 43.3549231679 *n/2= 44.0662619341 :EORB -29.813169803 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 19.635573167 0.000000000 0.000000000 19.635573167 :1S 001: 1S -5586.650996396 Ry :2S 001: 2S -975.842495660 Ry :2PP001: 2P* -934.622984405 Ry :2P 001: 2P -814.978306705 Ry :3S 001: 3S -227.561838673 Ry :3PP001: 3P* -209.124166906 Ry :3P 001: 3P -182.924733077 Ry :3DD001: 3D* -152.196498120 Ry :3D 001: 3D -146.535781205 Ry :4S 001: 4S -47.857443426 Ry :4PP001: 4P* -40.081254967 Ry :4P 001: 4P -33.884805563 Ry :4DD001: 4D* -21.153284085 Ry :4D 001: 4D -20.003136441 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.659870795 0.000000000 0.000000000 -24.659870795 :1S 002: 1S -5586.650978694 Ry :2S 002: 2S -975.842474061 Ry :2PP002: 2P* -934.622963026 Ry :2P 002: 2P -814.978285110 Ry :3S 002: 3S -227.561818774 Ry :3PP002: 3P* -209.124147006 Ry :3P 002: 3P -182.924713099 Ry :3DD002: 3D* -152.196477812 Ry :3D 002: 3D -146.535760930 Ry :4S 002: 4S -47.857418657 Ry :4PP002: 4P* -40.081230079 Ry :4P 002: 4P -33.884779811 Ry :4DD002: 4D* -21.153257992 Ry :4D 002: 4D -20.003110078 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.346389457 0.000000000 0.000000000 94.346389457 :1S 003: 1S -1169.831952911 Ry :2S 003: 2S -157.442592108 Ry :2PP003: 2P* -143.180858310 Ry :2P 003: 2P -138.152848049 Ry :3S 003: 3S -23.441443260 Ry :3PP003: 3P* -18.262664659 Ry :3P 003: 3P -17.491901326 Ry :3DD003: 3D* -8.405057854 Ry :3D 003: 3D -8.270563653 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.688274623 0.000000000 0.000000000 86.688274623 :1S 004: 1S -1169.831796676 Ry :2S 004: 2S -157.442420777 Ry :2PP004: 2P* -143.180688314 Ry :2P 004: 2P -138.152677784 Ry :3S 004: 3S -23.441270098 Ry :3PP004: 3P* -18.262491302 Ry :3P 004: 3P -17.491727807 Ry :3DD004: 3D* -8.404883122 Ry :3D 004: 3D -8.270388861 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 95.111298520 0.000000000 0.000000000 95.111298520 :1S 005: 1S -1169.832132976 Ry :2S 005: 2S -157.442771126 Ry :2PP005: 2P* -143.181037480 Ry :2P 005: 2P -138.153027191 Ry :3S 005: 3S -23.441620353 Ry :3PP005: 3P* -18.262841741 Ry :3P 005: 3P -17.492078341 Ry :3DD005: 3D* -8.405234850 Ry :3D 005: 3D -8.270740623 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 87.663860331 0.000000000 0.000000000 87.663860331 :1S 006: 1S -1169.831712235 Ry :2S 006: 2S -157.442338108 Ry :2PP006: 2P* -143.180605443 Ry :2P 006: 2P -138.152594952 Ry :3S 006: 3S -23.441189113 Ry :3PP006: 3P* -18.262410340 Ry :3P 006: 3P -17.491646912 Ry :3DD006: 3D* -8.404802324 Ry :3D 006: 3D -8.270308088 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.982584788 0.000000000 0.000000000 265.982584788 :1S 007: 1S -36.591270121 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.691709785 0.000000000 0.000000000 266.691709785 :1S 008: 1S -36.591509010 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.914201076 0.000000000 0.000000000 265.914201076 :1S 009: 1S -36.591757007 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.760611684 0.000000000 0.000000000 266.760611684 :1S 010: 1S -36.591129536 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 255.265726459 -180.582748505 -180.407460365 -1.900076757 :1S 011: 1S -36.637760782 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.348816874 -179.761740219 -179.935775055 1.467737753 :1S 012: 1S -36.637468284 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.723029 0.000000 5496468.982492 5504166.705521 :RTO002: 2 7697.667030 0.000000 5496468.989561 5504166.656591 :RTO003: 3 163.937324 0.000000 72195.838311 72359.775635 :RTO004: 4 163.917681 0.000000 72195.839065 72359.756745 :RTO005: 5 163.937754 0.000000 72195.838440 72359.776194 :RTO006: 6 163.917355 0.000000 72195.838911 72359.756267 :RTO007: 7 15.118688 0.000000 304.084611 319.203299 :RTO008: 8 15.118157 0.000000 304.084668 319.202825 :RTO009: 9 15.119251 0.000000 304.084578 319.203829 :RTO010: 10 15.117334 0.000000 304.084700 319.202034 :RTO011: 11 14.964429 0.000000 304.064636 319.029065 :RTO012: 12 14.963720 0.000000 304.064658 319.028378 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2882514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2338984 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2336444 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376260 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379262 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376221 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379128 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5684117 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5693043 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5692473 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5685527 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6968152 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6961531 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00858 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2768153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335300 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2337329 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376847 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378826 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376414 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379115 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5689433 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5688897 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688032 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5690103 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6966142 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6967692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013291 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000641 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000525 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000422 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000541 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0005448 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0004854 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0005163 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0004631 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0014576 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0021618 :DIS : CHARGE DISTANCE ( 0.0021618 for atom 12 spin 1) 0.0008757 :BIG check (qbig,qrms,qtot) 0.721D-03 0.814D-03 0.876D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.46175 DISTAN 2.208E-02 % :CHARG: CLM CHARGE /ATOM 70.45964 DISTAN 1.807E-03 % Step History 1 3.5000E-02 1.0000E+00 1.0000E+00 1.0000E+00 :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2769151 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2337298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376826 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378841 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376408 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379115 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5689247 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689042 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688188 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689943 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6966212 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6967476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.27584597 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.574 0.000 0.000 -5.574 partial forces :FOR002: 2.ATOM 6.892 0.000 0.000 6.892 partial forces :FOR003: 3.ATOM 2.931 0.000 0.000 2.931 partial forces :FOR004: 4.ATOM 2.531 0.000 0.000 2.531 partial forces :FOR005: 5.ATOM 2.820 0.000 0.000 2.820 partial forces :FOR006: 6.ATOM 2.682 0.000 0.000 2.682 partial forces :FOR007: 7.ATOM 84.451 0.000 0.000 -84.451 partial forces :FOR008: 8.ATOM 84.575 0.000 0.000 -84.575 partial forces :FOR009: 9.ATOM 83.945 0.000 0.000 -83.945 partial forces :FOR010: 10.ATOM 85.042 0.000 0.000 -85.042 partial forces :FOR011: 11.ATOM 85.703 60.754 60.439 0.995 partial forces :FOR012: 12.ATOM 85.096 60.013 60.327 -0.679 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.574 partial forces :FCA002: 2.ATOM 0.000 0.000 6.892 partial forces :FCA003: 3.ATOM 0.000 0.000 2.931 partial forces :FCA004: 4.ATOM 0.000 0.000 2.531 partial forces :FCA005: 5.ATOM 0.000 0.000 2.820 partial forces :FCA006: 6.ATOM 0.000 0.000 2.682 partial forces :FCA007: 7.ATOM 0.000 0.000 -84.451 partial forces :FCA008: 8.ATOM 0.000 0.000 -84.575 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.945 partial forces :FCA010: 10.ATOM 0.000 0.000 -85.042 partial forces :FCA011: 11.ATOM 60.754 60.439 0.995 partial forces :FCA012: 12.ATOM 60.013 60.327 -0.679 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.573920242 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.891884365 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.930913565 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.531015013 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.820375703 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.681526285 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -84.451061714 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -84.575098252 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.944744806 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -85.042017423 partial forces :FGL011: 11.ATOM 60.753764076 60.439457767 0.994996134 partial forces :FGL012: 12.ATOM 60.012525462 60.326979258 -0.679092018 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10469E+00 :EFG001: EFG = 4.22530 *10**21 V / m**2 V20 TOT/SRF= 3.65922 -0.07162 V22 TOT/SRF= -0.01055 0.00014 V22M TOT/SRF= -0.05620 -0.00029 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.12320 -0.05620 0.00000 -2.16984 0.00000 0.00000 -0.05620 -2.10210 0.00000 0.00000 -2.05546 0.00000 0.00000 0.00000 4.22530 0.00000 0.00000 4.22530 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8298 0.0000 0.8298 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.7 :ETA001: ASYMM. ETA = 0.02707 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10473E+00 :EFG002: EFG = 4.84954 *10**21 V / m**2 V20 TOT/SRF= 4.19983 -0.06946 V22 TOT/SRF= 0.02149 -0.00008 V22M TOT/SRF= 0.05657 0.00029 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.40328 0.05657 0.00000 -2.36426 0.00000 0.00000 0.05657 -2.44626 0.00000 0.00000 -2.48528 0.00000 0.00000 0.00000 4.84954 0.00000 0.00000 4.84954 MAIN DIRECTIONS OF THE EFG 1.0000 -0.6898 0.0000 0.6898 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.6 :ETA002: ASYMM. ETA = 0.02495 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23923E+00 :EFG003: EFG = 6.51257 *10**21 V / m**2 V20 TOT/SRF= -5.55099 -0.03581 V22 TOT/SRF= 0.00164 -0.00004 V22M TOT/SRF= 3.30771 0.02745 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20650 3.30771 0.00000 6.51257 0.00000 0.00000 3.30771 3.20323 0.00000 0.00000 -0.10284 0.00000 0.00000 0.00000 -6.40973 0.00000 0.00000 -6.40973 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9995 0.0000 0.9995 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 45.0 :ETA003: ASYMM. ETA = 0.96842 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.53804 *10**21 V / m**2 V20 TOT/SRF= -5.55905 -0.03575 V22 TOT/SRF= -0.00436 0.00004 V22M TOT/SRF= 3.32852 0.02734 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20516 3.32852 0.00000 -0.11900 0.00000 0.00000 3.32852 3.21388 0.00000 0.00000 6.53804 0.00000 0.00000 0.00000 -6.41904 0.00000 0.00000 -6.41904 MAIN DIRECTIONS OF THE EFG 1.0000 0.9987 0.0000 -0.9987 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.96360 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23908E+00 :EFG005: EFG = 6.50076 *10**21 V / m**2 V20 TOT/SRF= -5.54998 -0.03571 V22 TOT/SRF= 0.01671 0.00022 V22M TOT/SRF= -3.29643 -0.02732 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.22099 -3.29643 0.00000 6.50076 0.00000 0.00000 -3.29643 3.18757 0.00000 0.00000 -0.09219 0.00000 0.00000 0.00000 -6.40857 0.00000 0.00000 -6.40857 MAIN DIRECTIONS OF THE EFG 1.0000 0.9949 0.0000 -0.9949 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97164 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23947E+00 :EFG006: EFG = 6.54507 *10**21 V / m**2 V20 TOT/SRF= -5.56656 -0.03586 V22 TOT/SRF= -0.01958 -0.00021 V22M TOT/SRF= -3.33115 -0.02743 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19428 -3.33115 0.00000 -0.11735 0.00000 0.00000 -3.33115 3.23343 0.00000 0.00000 6.54507 0.00000 0.00000 0.00000 -6.42771 0.00000 0.00000 -6.42771 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9941 0.0000 0.9941 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.8 :ETA006: ASYMM. ETA = 0.96414 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68792E+00 :EFG007: EFG = 8.22909 *10**21 V / m**2 V20 TOT/SRF= 7.12660 0.51761 V22 TOT/SRF= 0.00033 0.00007 V22M TOT/SRF= 0.07670 0.00090 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11422 0.07670 0.00000 -4.03784 0.00000 0.00000 0.07670 -4.11487 0.00000 0.00000 -4.19124 0.00000 0.00000 0.00000 8.22909 0.00000 0.00000 8.22909 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9958 0.0000 0.9958 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01864 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68778E+00 :EFG008: EFG = 8.26796 *10**21 V / m**2 V20 TOT/SRF= 7.16027 0.51813 V22 TOT/SRF= 0.00790 0.00002 V22M TOT/SRF= 0.04533 0.00081 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12609 0.04533 0.00000 -4.08797 0.00000 0.00000 0.04533 -4.14188 0.00000 0.00000 -4.17999 0.00000 0.00000 0.00000 8.26796 0.00000 0.00000 8.26796 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8409 0.0000 0.8409 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 40.1 :ETA008: ASYMM. ETA = 0.01113 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68753E+00 :EFG009: EFG = 8.21937 *10**21 V / m**2 V20 TOT/SRF= 7.11819 0.51769 V22 TOT/SRF= -0.00171 0.00014 V22M TOT/SRF= -0.04666 -0.00075 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11139 -0.04666 0.00000 -4.15638 0.00000 0.00000 -0.04666 -4.10798 0.00000 0.00000 -4.06299 0.00000 0.00000 0.00000 8.21937 0.00000 0.00000 8.21937 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9641 0.0000 0.9641 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.0 :ETA009: ASYMM. ETA = 0.01136 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68809E+00 :EFG010: EFG = 8.27434 *10**21 V / m**2 V20 TOT/SRF= 7.16579 0.51798 V22 TOT/SRF= 0.00315 -0.00012 V22M TOT/SRF= -0.07750 -0.00098 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.13403 -0.07750 0.00000 -4.05961 0.00000 0.00000 -0.07750 -4.14032 0.00000 0.00000 -4.21473 0.00000 0.00000 0.00000 8.27434 0.00000 0.00000 8.27434 MAIN DIRECTIONS OF THE EFG 1.0000 0.9602 0.0000 -0.9602 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.8 :ETA010: ASYMM. ETA = 0.01875 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55237E+00 :EFG011: EFG = 12.70319 *10**21 V / m**2 V20 TOT/SRF= -5.91189 -0.47963 V22 TOT/SRF= 0.00217 0.00006 V22M TOT/SRF= -9.28993 -0.87285 V21 TOT/SRF= -0.08385 -0.00084 V21M TOT/SRF= -0.11481 -0.00143 3.41540 -9.28993 -0.08385 12.70319 0.00000 0.00000 -9.28993 3.41106 -0.11481 0.00000 -5.85636 0.00000 -0.08385 -0.11481 -6.82647 0.00000 0.00000 -6.84683 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1016 -0.9998 0.9999 0.1032 0.0016 -0.2048 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07797 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55252E+00 :EFG012: EFG = 12.71265 *10**21 V / m**2 V20 TOT/SRF= -5.94926 -0.48015 V22 TOT/SRF= -0.00165 -0.00007 V22M TOT/SRF= -9.27778 -0.87289 V21 TOT/SRF= 0.05986 0.00064 V21M TOT/SRF= 0.11099 0.00136 3.43315 -9.27778 0.05986 12.71265 0.00000 0.00000 -9.27778 3.43645 0.11099 0.00000 -5.82895 0.00000 0.05986 0.11099 -6.86961 0.00000 0.00000 -6.88370 MAIN DIRECTIONS OF THE EFG -0.9998 1.0000 -0.0808 1.0000 0.9994 -0.0834 0.0026 0.1641 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 134.9 :ETA012: ASYMM. ETA = 0.08297 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 25.363544780 0.000000000 0.000000000 -25.363544780 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.622631018 0.000000000 0.000000000 31.622631018 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.432197510 0.000000000 0.000000000 -91.432197510 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.119686579 0.000000000 0.000000000 -84.119686579 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 92.204279788 0.000000000 0.000000000 -92.204279788 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.926440231 0.000000000 0.000000000 -84.926440231 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 350.367297407 0.000000000 0.000000000 -350.367297407 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 351.216555818 0.000000000 0.000000000 -351.216555818 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 349.810068059 0.000000000 0.000000000 -349.810068059 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 351.745686444 0.000000000 0.000000000 -351.745686444 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 340.870387014 241.262881210 240.783295120 2.871878192 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.437313412 239.773999516 240.252666785 -2.185176317 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1261178E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1261178E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1262289E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1262289E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4543120E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4543120E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4548330E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4548330E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4541562E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4541562E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4548649E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4548649E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8319630E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8319630E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8288195E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8288195E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8311460E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8311460E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8298652E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8298652E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1459636E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1459636E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1460757E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1460757E-02 :DEN : DENSITY INTEGRAL = -154607.78066535 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62176 0.62176 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01778 -1.01798 :VZERO:v0,v0c,v0x 0.16714 0.62176 -0.45461 v5,v5c,v5x 0.16714 0.62176 -0.45461 :VZERY:v0,v0c,v0x -1.94249 -1.01778 -0.92471 v5,v5c,v5x -1.94268 -1.01798 -0.92470 :VZERX:v0,v0c,v0x -0.06896 0.52200 -0.59096 v5,v5c,v5x -0.06896 0.52200 -0.59096 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 152 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6825 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 146 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 150 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.707 3 4 145 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6825 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9932 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0003: E( 1)= -0.6123 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 168 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 173 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9934 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9929 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 168 LOCAL ORBITAL :E1_0006: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 197 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6797 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6799 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 193 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6794 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7702 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 196 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7700 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 193 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984178 -6.2984151 -6.2984149 -6.2984125 -6.2981157 :EIG00006: -6.2981156 -6.2981142 -6.2981141 -3.6851090 -3.6851031 :EIG00011: -3.6850933 -3.6850917 -3.6850749 -3.6850714 -3.6850533 :EIG00016: -3.6850462 -3.6849963 -3.6849876 -3.6849875 -3.6849829 :EIG00021: -3.6849741 -3.6849672 -3.6849614 -3.6849505 -3.6849447 :EIG00026: -3.6849445 -3.6849396 -3.6849327 -3.6848073 -3.6848050 :EIG00031: -3.6847966 -3.6847674 -3.6782979 -3.6782945 -3.6782914 :EIG00036: -3.6782816 -3.6782308 -3.6782240 -3.6782231 -3.6782195 :EIG00041: -3.6769771 -3.6769696 -3.6769678 -3.6769636 -3.6769618 :EIG00046: -3.6769545 -3.6769495 -3.6769334 -3.6768899 -3.6768824 :EIG00051: -3.6768790 -3.6768656 -3.6768639 -3.6768575 -3.6768568 :EIG00056: -3.6768538 -3.6679862 -3.6679831 -3.6679793 -3.6679704 :EIG00061: -3.6679538 -3.6679438 -3.6679272 -3.6679068 -3.1244300 :EIG00066: -3.1244295 -3.1244067 -3.1244057 -3.1243542 -3.1243513 :EIG00071: -3.1243304 -3.1243281 -3.1230723 -3.1230496 -3.1230399 :EIG00076: -3.1230261 -3.1229930 -3.1229685 -3.1229625 -3.1229495 :EIG00081: -3.1186439 -3.1186352 -3.1186316 -3.1186052 -3.1181693 :EIG00086: -3.1181688 -3.1181661 -3.1181413 -1.9415426 -1.9412913 :EIG00091: -1.9408717 -1.9405043 -1.9377111 -1.9373555 -1.9369809 :EIG00096: -1.9368544 -1.9367373 -1.9367264 -1.9366597 -1.9365351 :EIG00101: -1.9358266 -1.9358254 -1.9358161 -1.9358159 -0.8931687 :EIG00106: -0.8923692 -0.8912549 -0.8904836 -0.8340700 -0.8340663 :EIG00111: -0.8339718 -0.8339689 -0.8016519 -0.8016101 -0.8014807 :EIG00116: -0.8013976 -0.8005968 -0.8005842 -0.8003970 -0.8003927 :EIG00121: -0.7471178 -0.7459247 -0.7416205 -0.7413013 -0.7412298 :EIG00126: -0.7392138 -0.7392071 -0.7339606 -0.7250541 -0.7229306 :EIG00131: -0.7228985 -0.7219725 -0.7205088 -0.7204876 -0.7196109 :EIG00136: -0.7194942 -0.6441674 -0.6441659 -0.6416437 -0.6416242 :EIG00141: -0.6372106 -0.6371729 -0.6321919 -0.6321773 -0.6277550 :EIG00146: -0.6277494 -0.6257849 -0.6257735 -0.6236359 -0.6236057 :EIG00151: -0.6223204 -0.6222766 -0.6200180 -0.6199001 -0.6176432 :EIG00156: -0.6174483 -0.6144138 -0.6141608 -0.6140626 -0.6118648 :EIG00161: -0.6090253 -0.6078345 -0.6042060 -0.6023233 -0.6016731 :EIG00166: -0.6013577 -0.6013001 -0.6010718 -0.6002545 -0.5980465 :EIG00171: -0.5979480 -0.5969412 -0.5964278 -0.5960356 -0.5960178 :EIG00176: -0.5947462 -0.5919789 -0.5919466 -0.5896358 -0.5895909 :EIG00181: -0.5799500 -0.5747707 -0.5739973 -0.5731250 -0.0333410 :EIG00186: -0.0333289 -0.0332631 -0.0332459 -0.0286661 -0.0286530 :EIG00191: -0.0285865 -0.0285746 0.0583932 0.0584002 0.0597127 :EIG00196: 0.0597131 0.1404332 0.1404524 0.1413156 0.1413796 :EIG00201: 0.1431758 0.1432305 0.1442167 0.1442273 0.1613441 :EIG00206: 0.1617793 0.1638641 0.1663586 0.1693665 0.1693684 :EIG00211: 0.1727256 0.1727276 0.1872152 0.1874245 0.1879745 :EIG00216: 0.1885774 0.1917864 0.1921416 0.1926373 0.1930191 :EIG00221: 0.2249508 0.2340979 0.2448375 0.2496479 0.2687212 :EIG00226: 0.2688063 0.2692818 0.2693116 0.2697447 0.2701837 :EIG00231: 0.2707041 0.2724378 0.3100513 0.3103518 0.3174201 :EIG00236: 0.3185039 0.3318384 0.3318923 0.3333882 0.3341755 :EIG00241: 0.3356090 0.3357116 0.3365245 0.3378216 0.3379207 :EIG00246: 0.3385719 0.3394466 0.3436415 0.3446012 0.3461420 :EIG00251: 0.3469035 0.3474899 0.3539833 0.3601173 0.3602409 :EIG00256: 0.3630966 0.3643378 0.3686260 0.3718814 0.3723568 :EIG00261: 0.3735000 0.3756736 0.3794944 0.3814905 0.3816287 :EIG00266: 0.3844876 0.3861702 0.3907170 0.3927793 0.3935753 :EIG00271: 0.3954140 0.3958398 0.3961635 0.3977976 0.3990107 :EIG00276: 0.3994817 0.3996680 0.3998391 0.4021850 0.4027504 :EIG00281: 0.4082293 0.4083297 0.4148436 0.4148572 0.4812342 :EIG00286: 0.4812694 0.4874412 0.4876250 0.4960551 0.4962529 :EIG00291: 0.5011030 0.5013004 0.5017599 0.5017753 0.5021730 :EIG00296: 0.5022420 0.5774140 0.5777191 0.5780757 0.5784720 :EIG00301: 0.5793149 0.5802065 0.5803755 0.5805626 0.6606163 :EIG00306: 0.6606308 0.6614186 0.6615491 0.6856061 0.6904345 :EIG00311: 0.6931798 0.6933443 0.7648076 0.7679848 0.7720710 :EIG00316: 0.7778520 0.7835047 0.7837239 0.7874778 0.7901745 :EIG00321: 0.7908903 0.7971879 0.8001078 0.8155756 0.8407807 :EIG00326: 0.8408142 0.8562069 0.8562694 0.8809282 0.8810011 :EIG00331: 0.8844158 0.8969551 0.9019718 0.9027477 0.9042327 :EIG00336: 0.9128000 0.9202744 0.9229668 0.9404621 0.9583182 :EIG00341: 0.9674507 0.9676114 0.9676268 0.9678249 0.9694071 :EIG00346: 0.9696026 0.9700734 0.9705386 0.9852763 1.0017664 :EIG00351: 1.0032086 1.0047034 1.0061100 1.0065511 1.0160016 :EIG00356: 1.0166038 1.0170844 1.0171103 1.0220966 1.0223346 :EIG00361: 1.0223481 1.0224222 1.0276245 1.0306541 1.0322360 :EIG00366: 1.0399356 1.0470794 1.0534194 1.0562121 1.0563422 :EIG00371: 1.0772651 1.0778362 1.0921454 1.1005103 1.1099552 :EIG00376: 1.1156890 1.1237526 1.1249999 1.1419524 1.1463403 :EIG00381: 1.1464043 1.1487261 1.1494326 1.1519709 1.1596458 :EIG00386: 1.1717123 1.1722780 1.1742753 1.1751045 1.1755899 :EIG00391: 1.1766852 1.1769780 1.1776416 1.1786256 1.1788639 :EIG00396: 1.1806418 1.1892553 1.1894434 1.1900646 1.1929987 :EIG00401: 1.1930497 1.1934329 1.1938263 1.1947127 1.2014402 :EIG00406: 1.2080897 1.2136634 1.2160645 1.2441615 1.2448857 :EIG00411: 1.2769246 1.2790640 1.2817969 1.2853941 1.2874275 :EIG00416: 1.2956672 1.2985879 1.3107137 1.3245241 1.3274758 :EIG00421: 1.3351709 1.3385528 1.3408187 1.3417687 1.3446821 :EIG00426: 1.3593164 1.3603812 1.3905664 1.4081947 1.4082507 :EIG00431: 1.4083581 1.4083632 1.4231934 1.4233123 1.4416472 :EIG00436: 1.4433057 1.4617624 1.4654514 1.4661113 1.4716102 :EIG00441: 1.4720725 1.4735155 1.4875664 1.4931684 1.4951450 :EIG00446: 1.4980058 1.4998049 1.5147450 1.5293147 1.5357917 :EIG00451: 1.5384703 1.5442362 1.5583268 1.5607414 1.5622455 :EIG00456: 1.5630211 1.5632048 1.5676978 1.5692577 1.5699743 :EIG00461: 1.5726796 1.5732988 1.5751190 1.5752231 1.5948546 :EIG00466: 1.5969538 1.6148449 1.6198186 1.6238622 1.6362457 :EIG00471: 1.6505879 1.6509348 1.6606406 1.6712052 1.6771605 :EIG00476: 1.6826887 1.6832024 1.6861101 1.6878065 1.7016273 :EIG00481: 1.7133888 1.7191168 1.7274917 1.7491822 1.7717330 :EIG00486: 1.7745444 1.8006157 1.8009070 1.8044453 1.8056389 :EIG00491: 1.8213810 1.8229613 1.8286242 1.8318987 1.8320552 :EIG00496: 1.8515496 1.8568386 1.8579924 1.8690555 1.8795102 :EIG00501: 1.8950808 1.9016645 1.9023957 1.9077201 1.9112293 :EIG00506: 1.9114599 1.9257947 1.9407547 1.9441140 1.9470242 :EIG00511: 1.9487622 1.9500002 1.9606829 1.9617524 1.9725747 :EIG00516: 1.9787759 1.9801391 1.9825133 1.9867158 1.9964695 :EIG00521: 2.0051385 2.0114080 2.0120590 2.0122522 2.0187895 :EIG00526: 2.0190027 2.0231735 2.0277309 2.0297384 2.0308721 :EIG00531: 2.0336726 2.0361668 2.0400172 2.0410560 2.0412338 :EIG00536: 2.0443317 2.0477002 2.0506605 2.0555254 2.0589426 :EIG00541: 2.0606472 2.0697683 2.0775298 2.0784068 2.0852698 :EIG00546: 2.0868449 2.0899342 2.0931923 2.0974040 2.0993235 :EIG00551: 2.1021684 2.1032183 2.1036076 2.1107082 2.1112006 :EIG00556: 2.1149148 2.1155992 2.1164348 2.1165754 2.1265038 :EIG00561: 2.1277059 2.1292801 2.1299399 2.1414377 2.1427234 :EIG00566: 2.1448704 2.1486994 2.1554734 2.1646700 2.1708699 :EIG00571: 2.1737286 2.1817430 2.1957053 2.1972631 2.2056757 :EIG00576: 2.2272272 2.2536739 2.2556623 2.2622100 2.2649716 :EIG00581: 2.2652458 2.2715807 2.2730527 2.2765681 2.2785299 :EIG00586: 2.2787113 2.2797382 2.2951507 2.2960888 2.2981479 :EIG00591: 2.2982892 2.3057159 2.3073937 2.3120729 2.3130942 :EIG00596: 2.3167847 2.3172736 2.3178809 2.3322489 2.3348394 :EIG00601: 2.3431335 2.3484737 2.3493691 2.3508590 2.3570965 :EIG00606: 2.3577318 2.3592576 2.3615245 2.3617566 2.3631271 :EIG00611: 2.3685239 2.3732688 2.3798516 2.3813093 2.3886748 :EIG00616: 2.3923737 2.3996389 2.3998037 2.4006235 2.4025844 :EIG00621: 2.4066746 2.4125489 2.4135375 2.4152846 2.4172175 :EIG00626: 2.4186835 2.4233669 2.4234611 2.4367694 2.4367914 :EIG00631: 2.4403991 2.4420130 2.4460621 2.4468640 2.4599491 :EIG00636: 2.4629706 2.4639207 2.4642797 2.4729706 2.4754924 :EIG00641: 2.4770305 2.4796872 2.4816693 2.4861250 2.4889365 :EIG00646: 2.4890161 2.4958059 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984178 -6.2984178 -6.2984151 -6.2984151 -6.2984149 -6.2984149 -6.2984125 -6.2984125 -6.2981157 -6.2981157 -6.2981156 -6.2981156 -6.2981142 -6.2981142 -6.2981141 -6.2981141 -3.8133360 -3.8133360 -3.8133224 -3.8133224 -3.8133149 -3.8133149 -3.8132863 -3.8132863 -3.8131849 -3.8131849 -3.8131810 -3.8131810 -3.8131768 -3.8131768 -3.8131690 -3.8131690 -3.8131545 -3.8131545 -3.8131513 -3.8131513 -3.8131440 -3.8131440 -3.8131317 -3.8131317 -3.8129819 -3.8129819 -3.8129783 -3.8129783 -3.8129767 -3.8129767 -3.8129707 -3.8129707 -3.8043017 -3.8043017 -3.8042933 -3.8042933 -3.8042889 -3.8042889 -3.8042756 -3.8042756 -3.8042504 -3.8042504 -3.8042469 -3.8042469 -3.8042442 -3.8042442 -3.8042287 -3.8042287 -3.7062236 -3.7062235 -3.7060656 -3.7060655 -3.7059439 -3.7059439 -3.7059213 -3.7059213 -3.7052005 -3.7052005 -3.7050797 -3.7050796 -3.7050740 -3.7050739 -3.7049128 -3.7049127 -3.5866167 -3.5866167 -3.5865957 -3.5865957 -3.5865809 -3.5865809 -3.5865608 -3.5865608 -3.5865298 -3.5865298 -3.5865197 -3.5865197 -3.5865171 -3.5865171 -3.5865146 -3.5865146 -3.5825374 -3.5825374 -3.5825273 -3.5825273 -3.5825249 -3.5825249 -3.5824995 -3.5824995 -3.5824255 -3.5824255 -3.5824212 -3.5824212 -3.5824203 -3.5824203 -3.5824063 -3.5824063 -3.5814108 -3.5814108 -3.5814070 -3.5814070 -3.5814009 -3.5814009 -3.5813907 -3.5813907 -3.5812419 -3.5812419 -3.5812374 -3.5812374 -3.5812340 -3.5812340 -3.5812241 -3.5812241 -3.5738005 -3.5738005 -3.5737914 -3.5737914 -3.5737856 -3.5737856 -3.5737761 -3.5737761 -3.5737651 -3.5737651 -3.5737612 -3.5737612 -3.5737545 -3.5737545 -3.5737354 -3.5737354 -2.8440726 -2.8440726 -2.8440166 -2.8440166 -2.8439845 -2.8439845 -2.8439252 -2.8439252 -2.8414813 -2.8414813 -2.8414389 -2.8414389 -2.8414297 -2.8414297 -2.8414184 -2.8414184 -2.8387462 -2.8387462 -2.8386763 -2.8386762 -2.8386422 -2.8386422 -2.8386180 -2.8386179 -2.8383436 -2.8383436 -2.8383094 -2.8383094 -2.8382641 -2.8382641 -2.8382485 -2.8382485 -1.9415424 -1.9415424 -1.9412901 -1.9412901 -1.9408686 -1.9408686 -1.9404992 -1.9404992 -1.9377106 -1.9377106 -1.9373533 -1.9373533 -1.9369781 -1.9369781 -1.9368528 -1.9368528 -1.9367372 -1.9367372 -1.9367262 -1.9367262 -1.9366587 -1.9366587 -1.9365321 -1.9365321 -1.9358266 -1.9358266 -1.9358254 -1.9358254 -1.9358161 -1.9358161 -1.9358159 -1.9358159 -0.8936028 -0.8936028 -0.8928045 -0.8928045 -0.8916956 -0.8916956 -0.8909310 -0.8909310 -0.8347434 -0.8347434 -0.8347404 -0.8347404 -0.8346403 -0.8346403 -0.8346388 -0.8346388 -0.8043996 -0.8043996 -0.8043763 -0.8043763 -0.8043373 -0.8043373 -0.8042927 -0.8042927 -0.7980747 -0.7980747 -0.7980476 -0.7980476 -0.7980210 -0.7980210 -0.7980100 -0.7980100 -0.7486859 -0.7486859 -0.7476787 -0.7476787 -0.7434806 -0.7434806 -0.7422826 -0.7422826 -0.7422616 -0.7422616 -0.7402982 -0.7402982 -0.7402801 -0.7402801 -0.7360208 -0.7360208 -0.7259692 -0.7259692 -0.7245785 -0.7245785 -0.7245429 -0.7245429 -0.7237531 -0.7237531 -0.7224890 -0.7224890 -0.7224384 -0.7224384 -0.7207276 -0.7207276 -0.7205195 -0.7205195 -0.6760439 -0.6760439 -0.6760393 -0.6760393 -0.6743044 -0.6743044 -0.6742513 -0.6742513 -0.6639613 -0.6639613 -0.6636005 -0.6636005 -0.6628382 -0.6628382 -0.6614995 -0.6614995 -0.6593929 -0.6593929 -0.6589488 -0.6589488 -0.6573009 -0.6573009 -0.6568769 -0.6568769 -0.6551915 -0.6551915 -0.6550930 -0.6550930 -0.6545774 -0.6545774 -0.6544216 -0.6544216 -0.6110092 -0.6110092 -0.6110058 -0.6110058 -0.6108744 -0.6108744 -0.6108714 -0.6108714 -0.5946297 -0.5946297 -0.5945006 -0.5945006 -0.5939843 -0.5939843 -0.5935819 -0.5935819 -0.5924423 -0.5924423 -0.5917207 -0.5917207 -0.5915592 -0.5915592 -0.5902151 -0.5902151 -0.5852182 -0.5852182 -0.5846831 -0.5846831 -0.5844622 -0.5844622 -0.5835392 -0.5835392 -0.5823240 -0.5823240 -0.5813967 -0.5813967 -0.5795973 -0.5795973 -0.5785966 -0.5785966 -0.5779622 -0.5779622 -0.5774072 -0.5774072 -0.5758709 -0.5758709 -0.5751166 -0.5751166 -0.5724835 -0.5724835 -0.5723962 -0.5723962 -0.5716818 -0.5716818 -0.5715325 -0.5715325 -0.5646348 -0.5646348 -0.5593141 -0.5593141 -0.5573502 -0.5573502 -0.5572365 -0.5572365 -0.0346456 -0.0346456 -0.0346346 -0.0346346 -0.0345369 -0.0345369 -0.0345233 -0.0345233 -0.0313557 -0.0313557 -0.0313432 -0.0313432 -0.0312462 -0.0312462 -0.0312343 -0.0312343 0.0589378 0.0589378 0.0589455 0.0589455 0.0603120 0.0603120 0.0603136 0.0603136 0.1327004 0.1327004 0.1327018 0.1327018 0.1329670 0.1329670 0.1329846 0.1329846 0.1462228 0.1462228 0.1462822 0.1462822 0.1464445 0.1464445 0.1465002 0.1465002 0.1580036 0.1580036 0.1583232 0.1583232 0.1600946 0.1600946 0.1622111 0.1622111 0.1725747 0.1725747 0.1728217 0.1728217 0.1734490 0.1734490 0.1739313 0.1739313 0.1748597 0.1748597 0.1755438 0.1755438 0.1758192 0.1758192 0.1758525 0.1758525 0.2056143 0.2056143 0.2059329 0.2059329 0.2064903 0.2064903 0.2069831 0.2069832 0.2285368 0.2285368 0.2366343 0.2366343 0.2455328 0.2455329 0.2490641 0.2490641 0.2603310 0.2603310 0.2607733 0.2607734 0.2628838 0.2628838 0.2650294 0.2650294 0.2731064 0.2731064 0.2733939 0.2733939 0.2740609 0.2740609 0.2743408 0.2743408 0.3098679 0.3098680 0.3101999 0.3101999 0.3169691 0.3169691 0.3181250 0.3181250 0.3313125 0.3313125 0.3317665 0.3317665 0.3333836 0.3333836 0.3338696 0.3338696 0.3339051 0.3339051 0.3344494 0.3344494 0.3357532 0.3357532 0.3369958 0.3369958 0.3388240 0.3388240 0.3394818 0.3394818 0.3401643 0.3401643 0.3442593 0.3442593 0.3448065 0.3448065 0.3456055 0.3456055 0.3465665 0.3465666 0.3475069 0.3475069 0.3542518 0.3542518 0.3583505 0.3583505 0.3586806 0.3586806 0.3615770 0.3615770 0.3626727 0.3626727 0.3691380 0.3691381 0.3720198 0.3720198 0.3724209 0.3724209 0.3734793 0.3734793 0.3757136 0.3757136 0.3779663 0.3779663 0.3799621 0.3799621 0.3807786 0.3807786 0.3842688 0.3842688 0.3847267 0.3847267 0.3906472 0.3906472 0.3920983 0.3920983 0.3925791 0.3925791 0.3947334 0.3947334 0.3950086 0.3950086 0.3969817 0.3969817 0.3970878 0.3970878 0.3989902 0.3989902 0.3999517 0.3999517 0.4001770 0.4001770 0.4010327 0.4010327 0.4021705 0.4021705 0.4037734 0.4037734 0.4081987 0.4081987 0.4083746 0.4083746 0.4148030 0.4148030 0.4149159 0.4149159 0.4707341 0.4707341 0.4771348 0.4771348 0.4848246 0.4848246 0.4885670 0.4885671 0.4903514 0.4903514 0.4939365 0.4939365 0.4985260 0.4985260 0.5007047 0.5007047 0.5085547 0.5085547 0.5094226 0.5094226 0.5125511 0.5125511 0.5159948 0.5159948 0.5613950 0.5613950 0.5620152 0.5620152 0.5626086 0.5626086 0.5627993 0.5627993 0.5922868 0.5922868 0.5929491 0.5929491 0.5934746 0.5934746 0.5935413 0.5935413 0.6645353 0.6645353 0.6645808 0.6645808 0.6653182 0.6653182 0.6653394 0.6653394 0.6900590 0.6900590 0.6952010 0.6952010 0.6982293 0.6982293 0.6985289 0.6985289 0.7648115 0.7648115 0.7683521 0.7683521 0.7720894 0.7720894 0.7780162 0.7780162 0.7840194 0.7840194 0.7865026 0.7865026 0.7918352 0.7918352 0.7945547 0.7945547 0.7950109 0.7950109 0.7972474 0.7972474 0.8015239 0.8015239 0.8156206 0.8156206 0.8408382 0.8408382 0.8408884 0.8408884 0.8563402 0.8563402 0.8564169 0.8564169 0.8810996 0.8810996 0.8811917 0.8811917 0.8844069 0.8844069 0.8968873 0.8968873 0.9021718 0.9021718 0.9029594 0.9029594 0.9042400 0.9042400 0.9127701 0.9127701 0.9202835 0.9202835 0.9229520 0.9229520 0.9404741 0.9404741 0.9583368 0.9583368 0.9674291 0.9674291 0.9676021 0.9676021 0.9676641 0.9676641 0.9678151 0.9678151 0.9732722 0.9732722 0.9735026 0.9735026 0.9739878 0.9739878 0.9744440 0.9744440 0.9852944 0.9852944 1.0017327 1.0017327 1.0032214 1.0032214 1.0046006 1.0046006 1.0059511 1.0059511 1.0065230 1.0065230 1.0159440 1.0159440 1.0160638 1.0160638 1.0173792 1.0173792 1.0182789 1.0182789 1.0222163 1.0222163 1.0223891 1.0223891 1.0226300 1.0226300 1.0226957 1.0226957 1.0277663 1.0277663 1.0307385 1.0307385 1.0324583 1.0324583 1.0401438 1.0401438 1.0473706 1.0473706 1.0535790 1.0535790 1.0563328 1.0563328 1.0565064 1.0565064 1.0772637 1.0772637 1.0779275 1.0779275 1.0921366 1.0921366 1.1005024 1.1005024 1.1099227 1.1099227 1.1156086 1.1156086 1.1229210 1.1229210 1.1257978 1.1257978 1.1420760 1.1420760 1.1461304 1.1461304 1.1462770 1.1462770 1.1489082 1.1489082 1.1496584 1.1496584 1.1524192 1.1524192 1.1598726 1.1598726 1.1717533 1.1717533 1.1722528 1.1722528 1.1743334 1.1743334 1.1747929 1.1747929 1.1758258 1.1758258 1.1768434 1.1768434 1.1768871 1.1768871 1.1777859 1.1777859 1.1787796 1.1787796 1.1789631 1.1789631 1.1806914 1.1806914 1.1890817 1.1890817 1.1894079 1.1894079 1.1900736 1.1900736 1.1928216 1.1928216 1.1931708 1.1931708 1.1934744 1.1934744 1.1938874 1.1938874 1.1949220 1.1949220 1.2014407 1.2014407 1.2083713 1.2083713 1.2135246 1.2135246 1.2164164 1.2164164 1.2441070 1.2441070 1.2450207 1.2450207 1.2769184 1.2769184 1.2790732 1.2790732 1.2817759 1.2817759 1.2854057 1.2854057 1.2874003 1.2874003 1.2956870 1.2956870 1.2986097 1.2986097 1.3107278 1.3107278 1.3244984 1.3244984 1.3274096 1.3274096 1.3352147 1.3352147 1.3385220 1.3385220 1.3408430 1.3408430 1.3417894 1.3417894 1.3447010 1.3447010 1.3592955 1.3592955 1.3603813 1.3603813 1.3905827 1.3905827 1.4082393 1.4082393 1.4082527 1.4082527 1.4083963 1.4083963 1.4084131 1.4084131 1.4222316 1.4222316 1.4223271 1.4223271 1.4401365 1.4401365 1.4426650 1.4426650 1.4604076 1.4604076 1.4656317 1.4656317 1.4665799 1.4665799 1.4700072 1.4700072 1.4713760 1.4713760 1.4721553 1.4721553 1.4825934 1.4825934 1.4877819 1.4877819 1.4938737 1.4938737 1.4948388 1.4948388 1.4968329 1.4968329 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.235079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1677 5.9739 5.045714.0399 1.0272 1.0272 1.0246 0.6742 1.2479 0.7317 1.2700 1.2704 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0259 -6.1900 5.8383 -3.1122 0.1849 -0.4198 14.0001 -3.6775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1417 0.1973 0.1356 0.2202 4.8608 0.4213 0.0398 0.2494 QXX QXY QYY QZZ UP TO R :VZZ001: -2.39697 0.00844 -2.43538 4.83236 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.234857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.045614.0399 1.0271 1.0271 1.0246 0.6742 1.2473 0.7314 1.2705 1.2705 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0256 -6.1911 5.8384 -3.1121 0.1822 -0.4256 14.0001 -3.6775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1421 0.1962 0.1355 0.2200 4.8633 0.4213 0.0398 0.2493 QXX QXY QYY QZZ UP TO R :VZZ002: -2.32856 -0.00801 -2.31032 4.63888 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537796 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7791 1.7395 0.0461 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -1.9315 5.2505 -0.6197 0.0126 -0.3701 0.0017 -0.5690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0322 0.2899 0.1575 0.2972 0.1481 0.2815 0.0126 0.2858 QXX QXY QYY QZZ UP TO R :VZZ003: 3.19798 3.28229 3.19219 -6.39017 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538088 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7790 1.7395 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9200 -1.9311 5.2511 -0.6195 0.0127 -0.3669 0.0017 -0.5647 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0318 0.2908 0.1570 0.2959 0.1484 0.2818 0.0126 0.2849 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18928 3.30885 3.20347 -6.39275 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537865 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7790 1.7397 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9198 -1.9317 5.2505 -0.6199 0.0126 -0.3697 0.0017 -0.5694 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0322 0.2898 0.1576 0.2973 0.1481 0.2815 0.0126 0.2853 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20860 -3.27875 3.17601 -6.38461 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538099 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7789 1.7792 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9200 -1.9310 5.2512 -0.6194 0.0126 -0.3689 0.0017 -0.5645 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0318 0.2912 0.1569 0.2958 0.1485 0.2813 0.0126 0.2845 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18238 -3.31109 3.21711 -6.39949 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568576 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8527 0.0140 0.0034 1.3348 1.3348 1.2090 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6684 -0.7116 0.2131 -0.1098 0.0028 -1.1699 0.0007 -1.5922 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0290 0.2282 3.6397 0.2608 0.0112 0.3905 0.0027 0.4017 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80933 0.07762 -3.80720 7.61652 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.569335 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8535 0.0141 0.0034 1.3354 1.3355 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6683 -0.7118 0.2120 -0.1102 0.0028 -1.1725 0.0007 -1.5948 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0290 0.2276 3.6415 0.2606 0.0112 0.3904 0.0027 0.4020 QXX QXY QYY QZZ UP TO R :VZZ008: -3.83290 0.04552 -3.84183 7.67473 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.569279 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8534 0.0140 0.0034 1.3350 1.3351 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6683 -0.7120 0.2111 -0.1106 0.0028 -1.1780 0.0007 -1.5996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0291 0.2281 3.6423 0.2601 0.0112 0.3903 0.0027 0.4016 QXX QXY QYY QZZ UP TO R :VZZ009: -3.81042 -0.04671 -3.81448 7.62490 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568695 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8529 0.0140 0.0034 1.3351 1.3352 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6684 -0.7114 0.2138 -0.1094 0.0028 -1.1662 0.0007 -1.5871 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0289 0.2272 3.6391 0.2605 0.0112 0.3905 0.0027 0.4020 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82759 -0.07918 -3.83468 7.66227 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697113 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0381 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6568 -0.8119 0.1917 -0.1917 0.0061 -1.7019 0.0017 -2.3081 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0376 0.2578 3.7594 0.2723 0.0320 0.4152 0.0080 0.3891 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12872 -8.36047 3.13278 -6.26150 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.696581 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9506 0.0381 0.0098 1.3125 1.3125 1.4038 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6568 -0.8117 0.1913 -0.1919 0.0061 -1.7027 0.0017 -2.3093 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0376 0.2584 3.7593 0.2723 0.0320 0.4153 0.0080 0.3891 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12748 -8.35896 3.12196 -6.24944 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.031029 :SUM : SUM OF EIGENVALUES = -765.964043366 :XSUM : SUM OF EIGENVALUES = -766.539472089 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.118563143 Phidc= 93.8198619869 Eimp-TrlogGimp= -42.9395189707 Tr(Sigma*G)/2-Phidc= -50.7012988438 = 17.5232007733 sum_i Sigma_oo(i)*n(i)/2= 43.3618609071 *n/2= 44.0757179121 :EORB -29.811816469 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 19.771903562 0.000000000 0.000000000 19.771903562 :1S 001: 1S -5586.651030302 Ry :2S 001: 2S -975.842528646 Ry :2PP001: 2P* -934.623017562 Ry :2P 001: 2P -814.978339740 Ry :3S 001: 3S -227.561868306 Ry :3PP001: 3P* -209.124196917 Ry :3P 001: 3P -182.924762373 Ry :3DD001: 3D* -152.196528478 Ry :3D 001: 3D -146.535811381 Ry :4S 001: 4S -47.857458626 Ry :4PP001: 4P* -40.081269982 Ry :4P 001: 4P -33.884818616 Ry :4DD001: 4D* -21.153296702 Ry :4D 001: 4D -20.003148462 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.693171895 0.000000000 0.000000000 -24.693171895 :1S 002: 1S -5586.651016716 Ry :2S 002: 2S -975.842511007 Ry :2PP002: 2P* -934.623000213 Ry :2P 002: 2P -814.978322132 Ry :3S 002: 3S -227.561851783 Ry :3PP002: 3P* -209.124180421 Ry :3P 002: 3P -182.924745776 Ry :3DD002: 3D* -152.196511623 Ry :3D 002: 3D -146.535794544 Ry :4S 002: 4S -47.857437535 Ry :4PP002: 4P* -40.081248782 Ry :4P 002: 4P -33.884796614 Ry :4DD002: 4D* -21.153274365 Ry :4D 002: 4D -20.003125870 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.360188157 0.000000000 0.000000000 94.360188157 :1S 003: 1S -1169.831963688 Ry :2S 003: 2S -157.442602582 Ry :2PP003: 2P* -143.180868834 Ry :2P 003: 2P -138.152858564 Ry :3S 003: 3S -23.441453116 Ry :3PP003: 3P* -18.262674517 Ry :3P 003: 3P -17.491911167 Ry :3DD003: 3D* -8.405067710 Ry :3D 003: 3D -8.270573503 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.661901396 0.000000000 0.000000000 86.661901396 :1S 004: 1S -1169.831794213 Ry :2S 004: 2S -157.442418375 Ry :2PP004: 2P* -143.180685902 Ry :2P 004: 2P -138.152675374 Ry :3S 004: 3S -23.441267672 Ry :3PP004: 3P* -18.262488876 Ry :3P 004: 3P -17.491725381 Ry :3DD004: 3D* -8.404880704 Ry :3D 004: 3D -8.270386444 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 95.043000544 0.000000000 0.000000000 95.043000544 :1S 005: 1S -1169.832127989 Ry :2S 005: 2S -157.442765931 Ry :2PP005: 2P* -143.181032318 Ry :2P 005: 2P -138.153022023 Ry :3S 005: 3S -23.441614752 Ry :3PP005: 3P* -18.262836142 Ry :3P 005: 3P -17.492072730 Ry :3DD005: 3D* -8.405229249 Ry :3D 005: 3D -8.270735019 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 87.610408232 0.000000000 0.000000000 87.610408232 :1S 006: 1S -1169.831713361 Ry :2S 006: 2S -157.442339039 Ry :2PP006: 2P* -143.180606403 Ry :2P 006: 2P -138.152595907 Ry :3S 006: 3S -23.441189659 Ry :3PP006: 3P* -18.262410887 Ry :3P 006: 3P -17.491647448 Ry :3DD006: 3D* -8.404802869 Ry :3D 006: 3D -8.270308630 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.969623751 0.000000000 0.000000000 265.969623751 :1S 007: 1S -36.591310975 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.685438219 0.000000000 0.000000000 266.685438219 :1S 008: 1S -36.591472629 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.906849814 0.000000000 0.000000000 265.906849814 :1S 009: 1S -36.591712542 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.749288670 0.000000000 0.000000000 266.749288670 :1S 010: 1S -36.591158701 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 255.230065619 -180.553670361 -180.386183450 -1.892970032 :1S 011: 1S -36.637796078 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.358922065 -179.772673004 -179.938987722 1.485924759 :1S 012: 1S -36.637563191 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.700910 0.000000 5496468.997685 5504166.698595 :RTO002: 2 7697.676276 0.000000 5496469.004764 5504166.681040 :RTO003: 3 163.937616 0.000000 72195.838347 72359.775963 :RTO004: 4 163.917973 0.000000 72195.839065 72359.757038 :RTO005: 5 163.938198 0.000000 72195.838464 72359.776662 :RTO006: 6 163.917569 0.000000 72195.838935 72359.756504 :RTO007: 7 15.118705 0.000000 304.084622 319.203327 :RTO008: 8 15.117956 0.000000 304.084655 319.202611 :RTO009: 9 15.119144 0.000000 304.084564 319.203708 :RTO010: 10 15.117350 0.000000 304.084709 319.202060 :RTO011: 11 14.964343 0.000000 304.064684 319.029027 :RTO012: 12 14.963988 0.000000 304.064727 319.028716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2906922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2350654 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2348431 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376226 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379154 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376923 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379257 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5685757 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5693348 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5692786 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5686950 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971130 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6965806 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.02804 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2769151 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2337298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376826 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378841 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376408 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379115 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5689247 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689042 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688188 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689943 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6966212 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6967476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016650 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014192 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000630 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000400 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000461 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000502 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0003352 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0004905 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0005202 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0002830 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0012168 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0016645 :DIS : CHARGE DISTANCE ( 0.0016650 for atom 1 spin 1) 0.0007625 :BIG check (qbig,qrms,qtot) 0.555D-03 0.707D-03 0.762D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.46178 DISTAN 2.315E-02 % :CHARG: CLM CHARGE /ATOM 70.45964 DISTAN 1.778E-03 % Step History 1 3.5000E-02 1.0000E+00 1.0000E+00 0.0000E+00 :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.018 Reduce 0.500 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2768652 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335364 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2337313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376837 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376411 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379115 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5689340 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5688969 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688110 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5690023 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6966177 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6967584 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.26266189 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.592 0.000 0.000 -5.592 partial forces :FOR002: 2.ATOM 6.929 0.000 0.000 6.929 partial forces :FOR003: 3.ATOM 2.928 0.000 0.000 2.928 partial forces :FOR004: 4.ATOM 2.542 0.000 0.000 2.542 partial forces :FOR005: 5.ATOM 2.839 0.000 0.000 2.839 partial forces :FOR006: 6.ATOM 2.684 0.000 0.000 2.684 partial forces :FOR007: 7.ATOM 84.398 0.000 0.000 -84.398 partial forces :FOR008: 8.ATOM 84.531 0.000 0.000 -84.531 partial forces :FOR009: 9.ATOM 83.903 0.000 0.000 -83.903 partial forces :FOR010: 10.ATOM 84.996 0.000 0.000 -84.996 partial forces :FOR011: 11.ATOM 85.641 60.709 60.397 0.979 partial forces :FOR012: 12.ATOM 85.079 60.001 60.314 -0.699 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.592 partial forces :FCA002: 2.ATOM 0.000 0.000 6.929 partial forces :FCA003: 3.ATOM 0.000 0.000 2.928 partial forces :FCA004: 4.ATOM 0.000 0.000 2.542 partial forces :FCA005: 5.ATOM 0.000 0.000 2.839 partial forces :FCA006: 6.ATOM 0.000 0.000 2.684 partial forces :FCA007: 7.ATOM 0.000 0.000 -84.398 partial forces :FCA008: 8.ATOM 0.000 0.000 -84.531 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.903 partial forces :FCA010: 10.ATOM 0.000 0.000 -84.996 partial forces :FCA011: 11.ATOM 60.709 60.397 0.979 partial forces :FCA012: 12.ATOM 60.001 60.314 -0.699 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.591641218 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.929459123 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.927990647 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.542214817 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.838720756 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.683968001 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -84.397673656 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -84.531117599 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.903218245 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -84.996397774 partial forces :FGL011: 11.ATOM 60.709210849 60.397111670 0.978908160 partial forces :FGL012: 12.ATOM 60.001326512 60.313679063 -0.699251558 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10469E+00 :EFG001: EFG = 4.21809 *10**21 V / m**2 V20 TOT/SRF= 3.65297 -0.07165 V22 TOT/SRF= -0.01110 0.00014 V22M TOT/SRF= -0.05738 -0.00031 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.12015 -0.05738 0.00000 -2.16749 0.00000 0.00000 -0.05738 -2.09794 0.00000 0.00000 -2.05060 0.00000 0.00000 0.00000 4.21809 0.00000 0.00000 4.21809 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8250 0.0000 0.8250 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.5 :ETA001: ASYMM. ETA = 0.02771 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10473E+00 :EFG002: EFG = 4.85728 *10**21 V / m**2 V20 TOT/SRF= 4.20653 -0.06943 V22 TOT/SRF= 0.02206 -0.00008 V22M TOT/SRF= 0.05774 0.00030 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.40658 0.05774 0.00000 -2.36683 0.00000 0.00000 0.05774 -2.45070 0.00000 0.00000 -2.49045 0.00000 0.00000 0.00000 4.85728 0.00000 0.00000 4.85728 MAIN DIRECTIONS OF THE EFG 1.0000 -0.6884 0.0000 0.6884 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.5 :ETA002: ASYMM. ETA = 0.02545 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23923E+00 :EFG003: EFG = 6.51260 *10**21 V / m**2 V20 TOT/SRF= -5.55085 -0.03582 V22 TOT/SRF= 0.00162 -0.00004 V22M TOT/SRF= 3.30781 0.02746 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20641 3.30781 0.00000 6.51260 0.00000 0.00000 3.30781 3.20316 0.00000 0.00000 -0.10303 0.00000 0.00000 0.00000 -6.40957 0.00000 0.00000 -6.40957 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9995 0.0000 0.9995 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 45.0 :ETA003: ASYMM. ETA = 0.96836 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.53803 *10**21 V / m**2 V20 TOT/SRF= -5.55903 -0.03575 V22 TOT/SRF= -0.00431 0.00005 V22M TOT/SRF= 3.32853 0.02734 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20519 3.32853 0.00000 -0.11902 0.00000 0.00000 3.32853 3.21382 0.00000 0.00000 6.53803 0.00000 0.00000 0.00000 -6.41901 0.00000 0.00000 -6.41901 MAIN DIRECTIONS OF THE EFG 1.0000 0.9987 0.0000 -0.9987 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.96359 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23908E+00 :EFG005: EFG = 6.50068 *10**21 V / m**2 V20 TOT/SRF= -5.54992 -0.03571 V22 TOT/SRF= 0.01671 0.00022 V22M TOT/SRF= -3.29639 -0.02732 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.22095 -3.29639 0.00000 6.50068 0.00000 0.00000 -3.29639 3.18754 0.00000 0.00000 -0.09219 0.00000 0.00000 0.00000 -6.40849 0.00000 0.00000 -6.40849 MAIN DIRECTIONS OF THE EFG 1.0000 0.9949 0.0000 -0.9949 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97164 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23947E+00 :EFG006: EFG = 6.54507 *10**21 V / m**2 V20 TOT/SRF= -5.56656 -0.03586 V22 TOT/SRF= -0.01960 -0.00021 V22M TOT/SRF= -3.33116 -0.02744 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19425 -3.33116 0.00000 -0.11736 0.00000 0.00000 -3.33116 3.23346 0.00000 0.00000 6.54507 0.00000 0.00000 0.00000 -6.42771 0.00000 0.00000 -6.42771 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9941 0.0000 0.9941 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.8 :ETA006: ASYMM. ETA = 0.96414 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68793E+00 :EFG007: EFG = 8.22881 *10**21 V / m**2 V20 TOT/SRF= 7.12636 0.51761 V22 TOT/SRF= 0.00035 0.00007 V22M TOT/SRF= 0.07668 0.00090 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11405 0.07668 0.00000 -4.03773 0.00000 0.00000 0.07668 -4.11475 0.00000 0.00000 -4.19108 0.00000 0.00000 0.00000 8.22881 0.00000 0.00000 8.22881 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9955 0.0000 0.9955 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01864 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68777E+00 :EFG008: EFG = 8.26733 *10**21 V / m**2 V20 TOT/SRF= 7.15971 0.51813 V22 TOT/SRF= 0.00796 0.00002 V22M TOT/SRF= 0.04531 0.00081 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12570 0.04531 0.00000 -4.08765 0.00000 0.00000 0.04531 -4.14162 0.00000 0.00000 -4.17967 0.00000 0.00000 0.00000 8.26733 0.00000 0.00000 8.26733 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8396 0.0000 0.8396 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 40.0 :ETA008: ASYMM. ETA = 0.01113 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68752E+00 :EFG009: EFG = 8.21876 *10**21 V / m**2 V20 TOT/SRF= 7.11765 0.51770 V22 TOT/SRF= -0.00178 0.00014 V22M TOT/SRF= -0.04665 -0.00075 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11115 -0.04665 0.00000 -4.15606 0.00000 0.00000 -0.04665 -4.10760 0.00000 0.00000 -4.06269 0.00000 0.00000 0.00000 8.21876 0.00000 0.00000 8.21876 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9627 0.0000 0.9627 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 43.9 :ETA009: ASYMM. ETA = 0.01136 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68810E+00 :EFG010: EFG = 8.27406 *10**21 V / m**2 V20 TOT/SRF= 7.16555 0.51798 V22 TOT/SRF= 0.00314 -0.00012 V22M TOT/SRF= -0.07746 -0.00098 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.13389 -0.07746 0.00000 -4.05951 0.00000 0.00000 -0.07746 -4.14017 0.00000 0.00000 -4.21456 0.00000 0.00000 0.00000 8.27406 0.00000 0.00000 8.27406 MAIN DIRECTIONS OF THE EFG 1.0000 0.9603 0.0000 -0.9603 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.8 :ETA010: ASYMM. ETA = 0.01874 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55237E+00 :EFG011: EFG = 12.70231 *10**21 V / m**2 V20 TOT/SRF= -5.91132 -0.47963 V22 TOT/SRF= 0.00225 0.00006 V22M TOT/SRF= -9.28938 -0.87286 V21 TOT/SRF= -0.08401 -0.00084 V21M TOT/SRF= -0.11484 -0.00143 3.41515 -9.28938 -0.08401 12.70231 0.00000 0.00000 -9.28938 3.41066 -0.11484 0.00000 -5.85609 0.00000 -0.08401 -0.11484 -6.82581 0.00000 0.00000 -6.84622 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1017 -0.9998 0.9999 0.1033 0.0016 -0.2050 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07795 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55253E+00 :EFG012: EFG = 12.71210 *10**21 V / m**2 V20 TOT/SRF= -5.94957 -0.48016 V22 TOT/SRF= -0.00173 -0.00007 V22M TOT/SRF= -9.27705 -0.87290 V21 TOT/SRF= 0.05958 0.00063 V21M TOT/SRF= 0.11089 0.00136 3.43326 -9.27705 0.05958 12.71210 0.00000 0.00000 -9.27705 3.43672 0.11089 0.00000 -5.82811 0.00000 0.05958 0.11089 -6.86998 0.00000 0.00000 -6.88399 MAIN DIRECTIONS OF THE EFG -0.9998 1.0000 -0.0805 1.0000 0.9994 -0.0831 0.0026 0.1636 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 134.9 :ETA012: ASYMM. ETA = 0.08306 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 25.286519101 0.000000000 0.000000000 -25.286519101 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.587193088 0.000000000 0.000000000 31.587193088 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.423832141 0.000000000 0.000000000 -91.423832141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.138468534 0.000000000 0.000000000 -84.138468534 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 92.247596744 0.000000000 0.000000000 -92.247596744 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.954382581 0.000000000 0.000000000 -84.954382581 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 350.400473352 0.000000000 0.000000000 -350.400473352 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 351.241683324 0.000000000 0.000000000 -351.241683324 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 349.834508367 0.000000000 0.000000000 -349.834508367 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 351.774159172 0.000000000 0.000000000 -351.774159172 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 340.919013706 241.299697076 240.815106807 2.883475542 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.440854765 239.774132779 240.257710729 -2.166003044 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1261306E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1261306E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1262434E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1262434E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4543303E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4543303E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4548481E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4548481E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4541696E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4541696E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4548817E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4548817E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8321187E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8321187E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8289648E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8289648E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8312913E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8312913E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8300197E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8300197E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1459914E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1459914E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1461061E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1461061E-02 :DEN : DENSITY INTEGRAL = -154607.78806357 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62176 0.62176 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01777 -1.01798 :VZERO:v0,v0c,v0x 0.16715 0.62176 -0.45461 v5,v5c,v5x 0.16715 0.62176 -0.45461 :VZERY:v0,v0c,v0x -1.94248 -1.01777 -0.92471 v5,v5c,v5x -1.94269 -1.01798 -0.92470 :VZERX:v0,v0c,v0x -0.06896 0.52200 -0.59096 v5,v5c,v5x -0.06896 0.52200 -0.59096 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 149 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 152 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6825 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 145 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.707 3 4 144 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6824 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 138 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9932 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 168 LOCAL ORBITAL :E1_0003: E( 1)= -0.6123 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 171 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9934 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9929 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 168 LOCAL ORBITAL :E1_0006: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6797 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 194 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6800 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 191 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6793 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 193 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7702 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 197 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7700 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 192 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984185 -6.2984158 -6.2984156 -6.2984132 -6.2981163 :EIG00006: -6.2981162 -6.2981148 -6.2981147 -3.6851042 -3.6850984 :EIG00011: -3.6850886 -3.6850870 -3.6850695 -3.6850660 -3.6850479 :EIG00016: -3.6850407 -3.6849899 -3.6849816 -3.6849805 -3.6849766 :EIG00021: -3.6849690 -3.6849602 -3.6849561 -3.6849424 -3.6849368 :EIG00026: -3.6849364 -3.6849315 -3.6849276 -3.6847995 -3.6847974 :EIG00031: -3.6847888 -3.6847596 -3.6782915 -3.6782880 -3.6782850 :EIG00036: -3.6782751 -3.6782247 -3.6782179 -3.6782169 -3.6782133 :EIG00041: -3.6769724 -3.6769650 -3.6769633 -3.6769590 -3.6769570 :EIG00046: -3.6769497 -3.6769447 -3.6769286 -3.6768821 -3.6768746 :EIG00051: -3.6768713 -3.6768577 -3.6768559 -3.6768495 -3.6768489 :EIG00056: -3.6768458 -3.6679811 -3.6679778 -3.6679739 -3.6679648 :EIG00061: -3.6679468 -3.6679370 -3.6679205 -3.6679003 -3.1244331 :EIG00066: -3.1244326 -3.1244097 -3.1244088 -3.1243546 -3.1243517 :EIG00071: -3.1243308 -3.1243285 -3.1230740 -3.1230512 -3.1230416 :EIG00076: -3.1230279 -3.1229921 -3.1229675 -3.1229616 -3.1229485 :EIG00081: -3.1186513 -3.1186427 -3.1186392 -3.1186127 -3.1181654 :EIG00086: -3.1181648 -3.1181621 -3.1181372 -1.9415426 -1.9412915 :EIG00091: -1.9408715 -1.9405042 -1.9377113 -1.9373560 -1.9369801 :EIG00096: -1.9368536 -1.9367373 -1.9367267 -1.9366597 -1.9365356 :EIG00101: -1.9358265 -1.9358254 -1.9358158 -1.9358156 -0.8931613 :EIG00106: -0.8923617 -0.8912473 -0.8904759 -0.8340617 -0.8340580 :EIG00111: -0.8339635 -0.8339605 -0.8016499 -0.8016072 -0.8014660 :EIG00116: -0.8013842 -0.8005936 -0.8005814 -0.8003828 -0.8003782 :EIG00121: -0.7471191 -0.7459263 -0.7416287 -0.7413015 -0.7412233 :EIG00126: -0.7392150 -0.7392074 -0.7339610 -0.7250554 -0.7229348 :EIG00131: -0.7228983 -0.7219699 -0.7205134 -0.7204909 -0.7196080 :EIG00136: -0.7194916 -0.6441674 -0.6441659 -0.6416437 -0.6416242 :EIG00141: -0.6372105 -0.6371728 -0.6321918 -0.6321771 -0.6277550 :EIG00146: -0.6277493 -0.6257856 -0.6257731 -0.6236369 -0.6236049 :EIG00151: -0.6223204 -0.6222765 -0.6200180 -0.6198999 -0.6176431 :EIG00156: -0.6174482 -0.6144138 -0.6141608 -0.6140625 -0.6118648 :EIG00161: -0.6090253 -0.6078346 -0.6042059 -0.6023227 -0.6016725 :EIG00166: -0.6013566 -0.6012992 -0.6010715 -0.6002541 -0.5980463 :EIG00171: -0.5979479 -0.5969402 -0.5964272 -0.5960346 -0.5960169 :EIG00176: -0.5947457 -0.5919782 -0.5919460 -0.5896352 -0.5895903 :EIG00181: -0.5799491 -0.5747699 -0.5739965 -0.5731241 -0.0333394 :EIG00186: -0.0333271 -0.0332548 -0.0332378 -0.0286648 -0.0286517 :EIG00191: -0.0285786 -0.0285665 0.0583971 0.0584041 0.0597168 :EIG00196: 0.0597171 0.1404355 0.1404548 0.1413186 0.1413827 :EIG00201: 0.1431784 0.1432331 0.1442199 0.1442305 0.1613426 :EIG00206: 0.1617778 0.1638623 0.1663569 0.1693657 0.1693676 :EIG00211: 0.1727247 0.1727269 0.1872213 0.1874324 0.1879817 :EIG00216: 0.1885851 0.1917930 0.1921491 0.1926444 0.1930271 :EIG00221: 0.2249553 0.2341020 0.2448413 0.2496513 0.2687197 :EIG00226: 0.2688062 0.2692814 0.2693101 0.2697452 0.2701822 :EIG00231: 0.2707026 0.2724393 0.3100558 0.3103563 0.3174264 :EIG00236: 0.3185100 0.3318390 0.3318928 0.3333943 0.3341782 :EIG00241: 0.3356120 0.3357156 0.3365280 0.3378251 0.3379237 :EIG00246: 0.3385747 0.3394537 0.3436496 0.3446055 0.3461458 :EIG00251: 0.3469071 0.3474944 0.3539908 0.3601168 0.3602404 :EIG00256: 0.3630978 0.3643392 0.3686305 0.3718838 0.3723589 :EIG00261: 0.3735021 0.3756779 0.3794954 0.3814924 0.3816309 :EIG00266: 0.3844905 0.3861738 0.3907172 0.3927796 0.3935780 :EIG00271: 0.3954157 0.3958422 0.3961654 0.3977986 0.3990127 :EIG00276: 0.3994844 0.3996699 0.3998419 0.4021861 0.4027509 :EIG00281: 0.4082309 0.4083313 0.4148456 0.4148592 0.4812330 :EIG00286: 0.4812681 0.4874400 0.4876238 0.4960539 0.4962517 :EIG00291: 0.5011018 0.5012993 0.5017608 0.5017762 0.5021739 :EIG00296: 0.5022428 0.5774153 0.5777220 0.5780777 0.5784747 :EIG00301: 0.5793168 0.5802080 0.5803774 0.5805654 0.6606180 :EIG00306: 0.6606325 0.6614203 0.6615509 0.6856056 0.6904342 :EIG00311: 0.6931797 0.6933443 0.7648076 0.7679856 0.7720710 :EIG00316: 0.7778526 0.7835042 0.7837242 0.7874769 0.7901738 :EIG00321: 0.7908896 0.7971885 0.8001081 0.8155762 0.8407808 :EIG00326: 0.8408144 0.8562070 0.8562695 0.8809283 0.8810012 :EIG00331: 0.8844159 0.8969555 0.9019717 0.9027477 0.9042332 :EIG00336: 0.9128006 0.9202750 0.9229677 0.9404628 0.9583189 :EIG00341: 0.9674504 0.9676111 0.9676265 0.9678246 0.9694119 :EIG00346: 0.9696074 0.9700783 0.9705436 0.9852774 1.0017672 :EIG00351: 1.0032092 1.0047039 1.0061105 1.0065519 1.0160019 :EIG00356: 1.0166038 1.0170848 1.0171108 1.0220972 1.0223352 :EIG00361: 1.0223487 1.0224228 1.0276242 1.0306551 1.0322359 :EIG00366: 1.0399356 1.0470796 1.0534203 1.0562128 1.0563430 :EIG00371: 1.0772659 1.0778370 1.0921452 1.1005102 1.1099552 :EIG00376: 1.1156890 1.1237534 1.1250007 1.1419526 1.1463410 :EIG00381: 1.1464048 1.1487270 1.1494329 1.1519714 1.1596459 :EIG00386: 1.1717123 1.1722786 1.1742761 1.1751047 1.1755900 :EIG00391: 1.1766855 1.1769780 1.1776419 1.1786261 1.1788641 :EIG00396: 1.1806422 1.1892553 1.1894434 1.1900646 1.1929986 :EIG00401: 1.1930502 1.1934331 1.1938265 1.1947132 1.2014407 :EIG00406: 1.2080905 1.2136642 1.2160654 1.2441622 1.2448865 :EIG00411: 1.2769249 1.2790641 1.2817977 1.2853942 1.2874280 :EIG00416: 1.2956678 1.2985885 1.3107148 1.3245252 1.3274768 :EIG00421: 1.3351719 1.3385537 1.3408199 1.3417699 1.3446833 :EIG00426: 1.3593174 1.3603822 1.3905679 1.4081985 1.4082545 :EIG00431: 1.4083619 1.4083671 1.4231936 1.4233125 1.4416475 :EIG00436: 1.4433060 1.4617629 1.4654518 1.4661123 1.4716105 :EIG00441: 1.4720729 1.4735181 1.4875687 1.4931703 1.4951450 :EIG00446: 1.4980056 1.4998052 1.5147448 1.5293145 1.5357918 :EIG00451: 1.5384705 1.5442365 1.5583278 1.5607423 1.5622462 :EIG00456: 1.5630215 1.5632052 1.5676982 1.5692580 1.5699747 :EIG00461: 1.5726802 1.5732997 1.5751203 1.5752245 1.5948560 :EIG00466: 1.5969551 1.6148457 1.6198199 1.6238629 1.6362463 :EIG00471: 1.6505893 1.6509357 1.6606425 1.6712055 1.6771609 :EIG00476: 1.6826903 1.6832043 1.6861110 1.6878069 1.7016277 :EIG00481: 1.7133892 1.7191171 1.7274920 1.7491827 1.7717331 :EIG00486: 1.7745446 1.8006157 1.8009070 1.8044453 1.8056390 :EIG00491: 1.8213810 1.8229612 1.8286246 1.8318987 1.8320551 :EIG00496: 1.8515498 1.8568386 1.8579925 1.8690556 1.8795102 :EIG00501: 1.8950809 1.9016646 1.9023958 1.9077202 1.9112293 :EIG00506: 1.9114598 1.9257947 1.9407546 1.9441146 1.9470238 :EIG00511: 1.9487618 1.9499998 1.9606835 1.9617524 1.9725750 :EIG00516: 1.9787762 1.9801394 1.9825133 1.9867160 1.9964699 :EIG00521: 2.0051388 2.0114081 2.0120589 2.0122524 2.0187895 :EIG00526: 2.0190031 2.0231736 2.0277312 2.0297385 2.0308726 :EIG00531: 2.0336726 2.0361668 2.0400173 2.0410558 2.0412335 :EIG00536: 2.0443316 2.0477001 2.0506603 2.0555256 2.0589427 :EIG00541: 2.0606471 2.0697682 2.0775299 2.0784069 2.0852698 :EIG00546: 2.0868448 2.0899343 2.0931924 2.0974039 2.0993237 :EIG00551: 2.1021684 2.1032186 2.1036078 2.1107083 2.1112005 :EIG00556: 2.1149149 2.1155994 2.1164350 2.1165761 2.1265041 :EIG00561: 2.1277066 2.1292806 2.1299403 2.1414382 2.1427239 :EIG00566: 2.1448707 2.1486997 2.1554735 2.1646706 2.1708701 :EIG00571: 2.1737287 2.1817439 2.1957053 2.1972630 2.2056757 :EIG00576: 2.2272269 2.2536739 2.2556623 2.2622102 2.2649716 :EIG00581: 2.2652457 2.2715807 2.2730527 2.2765682 2.2785298 :EIG00586: 2.2787114 2.2797385 2.2951507 2.2960892 2.2981482 :EIG00591: 2.2982891 2.3057162 2.3073938 2.3120729 2.3130941 :EIG00596: 2.3167847 2.3172736 2.3178810 2.3322489 2.3348395 :EIG00601: 2.3431336 2.3484736 2.3493689 2.3508590 2.3570964 :EIG00606: 2.3577318 2.3592573 2.3615244 2.3617566 2.3631270 :EIG00611: 2.3685237 2.3732687 2.3798513 2.3813092 2.3886748 :EIG00616: 2.3923737 2.3996393 2.3998039 2.4006236 2.4025848 :EIG00621: 2.4066748 2.4125489 2.4135376 2.4152848 2.4172178 :EIG00626: 2.4186837 2.4233669 2.4234615 2.4367693 2.4367916 :EIG00631: 2.4403992 2.4420131 2.4460623 2.4468642 2.4599492 :EIG00636: 2.4629708 2.4639209 2.4642798 2.4729709 2.4754926 :EIG00641: 2.4770309 2.4796873 2.4816694 2.4861252 2.4889369 :EIG00646: 2.4890164 2.4958061 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984185 -6.2984185 -6.2984158 -6.2984158 -6.2984156 -6.2984156 -6.2984132 -6.2984132 -6.2981163 -6.2981163 -6.2981162 -6.2981162 -6.2981148 -6.2981148 -6.2981147 -6.2981147 -3.8133309 -3.8133309 -3.8133173 -3.8133173 -3.8133098 -3.8133098 -3.8132813 -3.8132813 -3.8131797 -3.8131797 -3.8131756 -3.8131756 -3.8131710 -3.8131710 -3.8131647 -3.8131647 -3.8131483 -3.8131483 -3.8131454 -3.8131454 -3.8131386 -3.8131386 -3.8131246 -3.8131246 -3.8129727 -3.8129727 -3.8129692 -3.8129692 -3.8129675 -3.8129675 -3.8129615 -3.8129615 -3.8042964 -3.8042964 -3.8042881 -3.8042881 -3.8042838 -3.8042838 -3.8042704 -3.8042704 -3.8042431 -3.8042431 -3.8042395 -3.8042395 -3.8042368 -3.8042368 -3.8042213 -3.8042213 -3.7062246 -3.7062246 -3.7060666 -3.7060666 -3.7059450 -3.7059449 -3.7059224 -3.7059223 -3.7052016 -3.7052015 -3.7050809 -3.7050808 -3.7050749 -3.7050748 -3.7049138 -3.7049138 -3.5866105 -3.5866105 -3.5865895 -3.5865895 -3.5865747 -3.5865747 -3.5865546 -3.5865546 -3.5865237 -3.5865237 -3.5865136 -3.5865136 -3.5865110 -3.5865110 -3.5865086 -3.5865086 -3.5825315 -3.5825315 -3.5825215 -3.5825215 -3.5825190 -3.5825190 -3.5824937 -3.5824937 -3.5824190 -3.5824190 -3.5824147 -3.5824147 -3.5824138 -3.5824138 -3.5823997 -3.5823997 -3.5814070 -3.5814070 -3.5814032 -3.5814032 -3.5813970 -3.5813970 -3.5813869 -3.5813869 -3.5812331 -3.5812330 -3.5812286 -3.5812285 -3.5812251 -3.5812251 -3.5812153 -3.5812153 -3.5737951 -3.5737951 -3.5737862 -3.5737862 -3.5737804 -3.5737804 -3.5737707 -3.5737707 -3.5737583 -3.5737583 -3.5737544 -3.5737544 -3.5737476 -3.5737476 -3.5737287 -3.5737287 -2.8440742 -2.8440742 -2.8440181 -2.8440181 -2.8439860 -2.8439860 -2.8439267 -2.8439267 -2.8414821 -2.8414821 -2.8414397 -2.8414397 -2.8414305 -2.8414305 -2.8414192 -2.8414192 -2.8387497 -2.8387497 -2.8386796 -2.8386796 -2.8386452 -2.8386452 -2.8386210 -2.8386209 -2.8383442 -2.8383442 -2.8383096 -2.8383096 -2.8382638 -2.8382638 -2.8382482 -2.8382482 -1.9415424 -1.9415424 -1.9412903 -1.9412903 -1.9408684 -1.9408684 -1.9404991 -1.9404991 -1.9377109 -1.9377109 -1.9373538 -1.9373538 -1.9369772 -1.9369772 -1.9368520 -1.9368520 -1.9367372 -1.9367372 -1.9367265 -1.9367265 -1.9366587 -1.9366587 -1.9365326 -1.9365326 -1.9358265 -1.9358265 -1.9358254 -1.9358254 -1.9358158 -1.9358158 -1.9358156 -1.9358156 -0.8935954 -0.8935954 -0.8927970 -0.8927970 -0.8916880 -0.8916880 -0.8909233 -0.8909233 -0.8347352 -0.8347352 -0.8347322 -0.8347322 -0.8346320 -0.8346320 -0.8346305 -0.8346305 -0.8043921 -0.8043921 -0.8043678 -0.8043678 -0.8043289 -0.8043289 -0.8042840 -0.8042840 -0.7980670 -0.7980670 -0.7980403 -0.7980403 -0.7980120 -0.7980120 -0.7980012 -0.7980012 -0.7486871 -0.7486871 -0.7476800 -0.7476800 -0.7434836 -0.7434836 -0.7422828 -0.7422828 -0.7422602 -0.7422602 -0.7402989 -0.7402989 -0.7402806 -0.7402806 -0.7360212 -0.7360212 -0.7259706 -0.7259706 -0.7245825 -0.7245825 -0.7245425 -0.7245425 -0.7237504 -0.7237504 -0.7224912 -0.7224912 -0.7224399 -0.7224399 -0.7207266 -0.7207266 -0.7205185 -0.7205185 -0.6760438 -0.6760438 -0.6760393 -0.6760393 -0.6743044 -0.6743044 -0.6742513 -0.6742513 -0.6639614 -0.6639614 -0.6636006 -0.6636006 -0.6628381 -0.6628381 -0.6614993 -0.6614993 -0.6593921 -0.6593921 -0.6589478 -0.6589478 -0.6573003 -0.6573003 -0.6568761 -0.6568761 -0.6551914 -0.6551914 -0.6550930 -0.6550930 -0.6545773 -0.6545772 -0.6544213 -0.6544213 -0.6110092 -0.6110092 -0.6110058 -0.6110058 -0.6108745 -0.6108745 -0.6108714 -0.6108714 -0.5946296 -0.5946296 -0.5945004 -0.5945004 -0.5939841 -0.5939841 -0.5935819 -0.5935819 -0.5924422 -0.5924422 -0.5917210 -0.5917210 -0.5915585 -0.5915585 -0.5902144 -0.5902144 -0.5852182 -0.5852182 -0.5846830 -0.5846830 -0.5844621 -0.5844621 -0.5835392 -0.5835392 -0.5823236 -0.5823236 -0.5813962 -0.5813962 -0.5795968 -0.5795968 -0.5785961 -0.5785961 -0.5779618 -0.5779618 -0.5774065 -0.5774065 -0.5758705 -0.5758705 -0.5751161 -0.5751161 -0.5724833 -0.5724833 -0.5723952 -0.5723952 -0.5716825 -0.5716825 -0.5715308 -0.5715307 -0.5646341 -0.5646341 -0.5593135 -0.5593135 -0.5573495 -0.5573495 -0.5572359 -0.5572359 -0.0346454 -0.0346454 -0.0346343 -0.0346343 -0.0345274 -0.0345274 -0.0345139 -0.0345139 -0.0313557 -0.0313557 -0.0313432 -0.0313432 -0.0312369 -0.0312369 -0.0312250 -0.0312250 0.0589418 0.0589418 0.0589494 0.0589494 0.0603160 0.0603160 0.0603177 0.0603177 0.1327024 0.1327024 0.1327038 0.1327038 0.1329691 0.1329691 0.1329868 0.1329868 0.1462257 0.1462257 0.1462851 0.1462851 0.1464475 0.1464475 0.1465032 0.1465032 0.1580023 0.1580023 0.1583220 0.1583220 0.1600934 0.1600934 0.1622098 0.1622098 0.1725763 0.1725763 0.1728212 0.1728212 0.1734537 0.1734537 0.1739379 0.1739379 0.1748663 0.1748663 0.1755505 0.1755505 0.1758190 0.1758190 0.1758524 0.1758524 0.2056216 0.2056216 0.2059402 0.2059403 0.2064977 0.2064977 0.2069906 0.2069906 0.2285414 0.2285414 0.2366384 0.2366384 0.2455359 0.2455359 0.2490661 0.2490661 0.2603302 0.2603302 0.2607729 0.2607729 0.2628842 0.2628843 0.2650302 0.2650302 0.2731060 0.2731060 0.2733932 0.2733932 0.2740601 0.2740601 0.2743415 0.2743416 0.3098728 0.3098728 0.3102047 0.3102047 0.3169756 0.3169756 0.3181314 0.3181314 0.3313135 0.3313135 0.3317671 0.3317671 0.3333885 0.3333885 0.3338718 0.3338718 0.3339086 0.3339086 0.3344527 0.3344527 0.3357561 0.3357561 0.3369984 0.3369984 0.3388279 0.3388279 0.3394847 0.3394847 0.3401702 0.3401702 0.3442668 0.3442668 0.3448108 0.3448108 0.3456091 0.3456091 0.3465699 0.3465699 0.3475115 0.3475115 0.3542590 0.3542590 0.3583504 0.3583504 0.3586806 0.3586806 0.3615787 0.3615787 0.3626747 0.3626747 0.3691424 0.3691424 0.3720221 0.3720221 0.3724229 0.3724229 0.3734814 0.3734814 0.3757177 0.3757177 0.3779679 0.3779680 0.3799648 0.3799648 0.3807812 0.3807812 0.3842730 0.3842730 0.3847294 0.3847294 0.3906474 0.3906474 0.3920985 0.3920985 0.3925821 0.3925821 0.3947354 0.3947354 0.3950104 0.3950104 0.3969819 0.3969819 0.3970903 0.3970903 0.3989919 0.3989919 0.3999546 0.3999546 0.4001797 0.4001797 0.4010345 0.4010345 0.4021716 0.4021716 0.4037742 0.4037742 0.4082003 0.4082003 0.4083762 0.4083762 0.4148049 0.4148049 0.4149179 0.4149179 0.4707330 0.4707330 0.4771337 0.4771337 0.4848235 0.4848235 0.4885661 0.4885661 0.4903502 0.4903502 0.4939358 0.4939358 0.4985259 0.4985259 0.5007049 0.5007049 0.5085555 0.5085555 0.5094231 0.5094231 0.5125509 0.5125509 0.5159943 0.5159943 0.5613972 0.5613972 0.5620174 0.5620174 0.5626108 0.5626108 0.5628016 0.5628016 0.5922888 0.5922888 0.5929510 0.5929510 0.5934765 0.5934765 0.5935432 0.5935432 0.6645370 0.6645370 0.6645824 0.6645824 0.6653199 0.6653199 0.6653410 0.6653410 0.6900585 0.6900585 0.6952007 0.6952007 0.6982291 0.6982291 0.6985289 0.6985289 0.7648115 0.7648115 0.7683528 0.7683528 0.7720895 0.7720895 0.7780168 0.7780169 0.7840197 0.7840197 0.7865022 0.7865022 0.7918344 0.7918344 0.7945540 0.7945540 0.7950102 0.7950102 0.7972480 0.7972480 0.8015240 0.8015240 0.8156212 0.8156212 0.8408384 0.8408384 0.8408886 0.8408886 0.8563403 0.8563403 0.8564171 0.8564171 0.8810997 0.8810997 0.8811917 0.8811917 0.8844070 0.8844070 0.8968877 0.8968877 0.9021718 0.9021718 0.9029593 0.9029593 0.9042405 0.9042405 0.9127707 0.9127707 0.9202841 0.9202841 0.9229529 0.9229529 0.9404748 0.9404748 0.9583375 0.9583375 0.9674288 0.9674288 0.9676018 0.9676018 0.9676639 0.9676639 0.9678149 0.9678149 0.9732769 0.9732769 0.9735074 0.9735074 0.9739926 0.9739926 0.9744490 0.9744490 0.9852955 0.9852955 1.0017334 1.0017334 1.0032220 1.0032220 1.0046011 1.0046011 1.0059516 1.0059516 1.0065238 1.0065238 1.0159442 1.0159442 1.0160641 1.0160641 1.0173797 1.0173797 1.0182791 1.0182791 1.0222169 1.0222169 1.0223897 1.0223897 1.0226306 1.0226306 1.0226964 1.0226964 1.0277660 1.0277660 1.0307395 1.0307395 1.0324581 1.0324581 1.0401438 1.0401438 1.0473707 1.0473707 1.0535799 1.0535799 1.0563335 1.0563335 1.0565071 1.0565071 1.0772645 1.0772645 1.0779284 1.0779284 1.0921364 1.0921364 1.1005023 1.1005023 1.1099227 1.1099227 1.1156086 1.1156086 1.1229217 1.1229217 1.1257986 1.1257986 1.1420762 1.1420762 1.1461307 1.1461307 1.1462778 1.1462778 1.1489090 1.1489090 1.1496587 1.1496587 1.1524196 1.1524196 1.1598727 1.1598727 1.1717533 1.1717533 1.1722534 1.1722534 1.1743342 1.1743342 1.1747932 1.1747932 1.1758260 1.1758260 1.1768435 1.1768435 1.1768874 1.1768874 1.1777862 1.1777862 1.1787800 1.1787800 1.1789634 1.1789634 1.1806918 1.1806918 1.1890818 1.1890818 1.1894079 1.1894079 1.1900737 1.1900737 1.1928218 1.1928218 1.1931710 1.1931710 1.1934746 1.1934746 1.1938876 1.1938876 1.1949224 1.1949224 1.2014412 1.2014412 1.2083721 1.2083721 1.2135254 1.2135254 1.2164172 1.2164172 1.2441078 1.2441078 1.2450215 1.2450215 1.2769187 1.2769187 1.2790733 1.2790733 1.2817767 1.2817767 1.2854059 1.2854059 1.2874009 1.2874009 1.2956876 1.2956876 1.2986104 1.2986104 1.3107290 1.3107290 1.3244995 1.3244995 1.3274105 1.3274105 1.3352157 1.3352157 1.3385229 1.3385229 1.3408443 1.3408443 1.3417906 1.3417906 1.3447023 1.3447023 1.3592965 1.3592965 1.3603823 1.3603823 1.3905843 1.3905843 1.4082431 1.4082431 1.4082564 1.4082564 1.4084001 1.4084001 1.4084169 1.4084169 1.4222318 1.4222318 1.4223273 1.4223273 1.4401368 1.4401368 1.4426653 1.4426654 1.4604081 1.4604081 1.4656324 1.4656324 1.4665806 1.4665806 1.4700097 1.4700097 1.4713764 1.4713764 1.4721557 1.4721557 1.4825954 1.4825954 1.4877827 1.4877828 1.4938744 1.4938744 1.4948390 1.4948390 1.4968331 1.4968331 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.234061 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1677 5.9739 5.044714.0399 1.0272 1.0272 1.0246 0.6742 1.2467 0.7315 1.2702 1.2705 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0250 -6.1930 5.8364 -3.1132 0.4207 -0.1998 13.9994 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1427 0.1952 0.1375 0.2194 4.6241 0.4137 0.0405 0.2567 QXX QXY QYY QZZ UP TO R :VZZ001: -2.32927 0.00830 -2.36828 4.69755 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044514.0399 1.0271 1.0271 1.0246 0.6742 1.2461 0.7311 1.2707 1.2707 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0250 -6.1929 5.8364 -3.1132 0.4194 -0.2002 13.9994 -3.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1427 0.1962 0.1375 0.2189 4.6251 0.4137 0.0405 0.2563 QXX QXY QYY QZZ UP TO R :VZZ002: -2.26016 -0.00785 -2.24128 4.50144 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537890 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9185 -1.9328 5.2491 -0.6199 0.0114 -0.4045 0.0016 -0.5887 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.2963 0.1590 0.3017 0.1492 0.2840 0.0127 0.2882 QXX QXY QYY QZZ UP TO R :VZZ003: 3.19791 3.28264 3.19249 -6.39040 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538116 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7792 1.7790 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9187 -1.9324 5.2490 -0.6197 0.0114 -0.4047 0.0016 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0331 0.2978 0.1591 0.3018 0.1497 0.2847 0.0126 0.2873 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18965 3.30930 3.20346 -6.39311 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537780 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7789 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9185 -1.9330 5.2489 -0.6201 0.0115 -0.4038 0.0016 -0.5904 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0335 0.2954 0.1591 0.3016 0.1492 0.2841 0.0127 0.2876 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20909 -3.27908 3.17561 -6.38470 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538115 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7789 1.7792 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9187 -1.9323 5.2490 -0.6197 0.0114 -0.4045 0.0016 -0.5935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0331 0.2984 0.1591 0.3016 0.1497 0.2841 0.0126 0.2873 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18231 -3.31167 3.21798 -6.40029 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568494 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8526 0.0140 0.0034 1.3348 1.3347 1.2090 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6675 -0.7119 0.1706 -0.1293 0.0034 -0.9787 0.0008 -1.3194 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0299 0.2268 3.6820 0.2642 0.0107 0.3677 0.0026 0.3784 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80854 0.07757 -3.80626 7.61480 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.569337 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8535 0.0141 0.0034 1.3354 1.3355 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6675 -0.7121 0.1632 -0.1337 0.0034 -0.9791 0.0008 -1.3171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0298 0.2262 3.6903 0.2653 0.0107 0.3683 0.0026 0.3793 QXX QXY QYY QZZ UP TO R :VZZ008: -3.83220 0.04555 -3.84127 7.67347 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.569262 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8534 0.0140 0.0034 1.3350 1.3351 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6674 -0.7124 0.1696 -0.1299 0.0034 -0.9814 0.0008 -1.3208 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0299 0.2270 3.6838 0.2634 0.0107 0.3676 0.0026 0.3784 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80968 -0.04670 -3.81372 7.62340 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568641 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8529 0.0140 0.0034 1.3351 1.3352 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6675 -0.7117 0.1647 -0.1329 0.0034 -0.9782 0.0008 -1.3149 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0298 0.2246 3.6882 0.2652 0.0107 0.3679 0.0026 0.3792 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82665 -0.07917 -3.83382 7.66046 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697129 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9511 0.0381 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6568 -0.8120 0.1409 -0.2529 0.0071 -1.4729 0.0019 -2.0566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0377 0.2613 3.8102 0.2766 0.0310 0.4204 0.0078 0.3875 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12931 -8.36137 3.13349 -6.26280 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.696517 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9506 0.0380 0.0098 1.3124 1.3125 1.4038 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6568 -0.8118 0.1423 -0.2505 0.0071 -1.4732 0.0019 -2.0576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0377 0.2612 3.8083 0.2764 0.0310 0.4204 0.0078 0.3873 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12790 -8.35966 3.12227 -6.25017 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.020133 :SUM : SUM OF EIGENVALUES = -765.968070733 :XSUM : SUM OF EIGENVALUES = -766.553481593 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.124957929 Phidc= 93.8462297147 Eimp-TrlogGimp= -42.9486648161 Tr(Sigma*G)/2-Phidc= -50.7212717856 = 17.5243918819 sum_i Sigma_oo(i)*n(i)/2= 43.366532639 *n/2= 44.0911020417 :EORB -29.8235603432 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 19.703738366 0.000000000 0.000000000 19.703738366 :1S 001: 1S -5586.651013350 Ry :2S 001: 2S -975.842512154 Ry :2PP001: 2P* -934.623000984 Ry :2P 001: 2P -814.978323223 Ry :3S 001: 3S -227.561853490 Ry :3PP001: 3P* -209.124181912 Ry :3P 001: 3P -182.924747726 Ry :3DD001: 3D* -152.196513300 Ry :3D 001: 3D -146.535796294 Ry :4S 001: 4S -47.857451027 Ry :4PP001: 4P* -40.081262475 Ry :4P 001: 4P -33.884812090 Ry :4DD001: 4D* -21.153290394 Ry :4D 001: 4D -20.003142452 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.676521345 0.000000000 0.000000000 -24.676521345 :1S 002: 1S -5586.650997706 Ry :2S 002: 2S -975.842492535 Ry :2PP002: 2P* -934.622981620 Ry :2P 002: 2P -814.978303622 Ry :3S 002: 3S -227.561835279 Ry :3PP002: 3P* -209.124163714 Ry :3P 002: 3P -182.924729438 Ry :3DD002: 3D* -152.196494718 Ry :3D 002: 3D -146.535777738 Ry :4S 002: 4S -47.857428096 Ry :4PP002: 4P* -40.081239431 Ry :4P 002: 4P -33.884788213 Ry :4DD002: 4D* -21.153266179 Ry :4D 002: 4D -20.003117975 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.353285447 0.000000000 0.000000000 94.353285447 :1S 003: 1S -1169.831958299 Ry :2S 003: 2S -157.442597345 Ry :2PP003: 2P* -143.180863572 Ry :2P 003: 2P -138.152853306 Ry :3S 003: 3S -23.441448188 Ry :3PP003: 3P* -18.262669588 Ry :3P 003: 3P -17.491906247 Ry :3DD003: 3D* -8.405062782 Ry :3D 003: 3D -8.270568578 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.675084649 0.000000000 0.000000000 86.675084649 :1S 004: 1S -1169.831795445 Ry :2S 004: 2S -157.442419576 Ry :2PP004: 2P* -143.180687108 Ry :2P 004: 2P -138.152676579 Ry :3S 004: 3S -23.441268885 Ry :3PP004: 3P* -18.262490089 Ry :3P 004: 3P -17.491726594 Ry :3DD004: 3D* -8.404881913 Ry :3D 004: 3D -8.270387653 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 95.077146174 0.000000000 0.000000000 95.077146174 :1S 005: 1S -1169.832130483 Ry :2S 005: 2S -157.442768529 Ry :2PP005: 2P* -143.181034899 Ry :2P 005: 2P -138.153024607 Ry :3S 005: 3S -23.441617553 Ry :3PP005: 3P* -18.262838941 Ry :3P 005: 3P -17.492075536 Ry :3DD005: 3D* -8.405232050 Ry :3D 005: 3D -8.270737821 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 87.637130923 0.000000000 0.000000000 87.637130923 :1S 006: 1S -1169.831712798 Ry :2S 006: 2S -157.442338573 Ry :2PP006: 2P* -143.180605923 Ry :2P 006: 2P -138.152595430 Ry :3S 006: 3S -23.441189386 Ry :3PP006: 3P* -18.262410613 Ry :3P 006: 3P -17.491647180 Ry :3DD006: 3D* -8.404802597 Ry :3D 006: 3D -8.270308359 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.976104621 0.000000000 0.000000000 265.976104621 :1S 007: 1S -36.591290548 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.688574351 0.000000000 0.000000000 266.688574351 :1S 008: 1S -36.591490820 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.910525793 0.000000000 0.000000000 265.910525793 :1S 009: 1S -36.591734774 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.754950523 0.000000000 0.000000000 266.754950523 :1S 010: 1S -36.591144119 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 255.247896064 -180.568209477 -180.396821953 -1.896523394 :1S 011: 1S -36.637778430 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.353869356 -179.767206657 -179.937381432 1.476831258 :1S 012: 1S -36.637515738 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.689624 0.000000 5496468.990087 5504166.679711 :RTO002: 2 7697.666777 0.000000 5496468.997163 5504166.663940 :RTO003: 3 163.937785 0.000000 72195.838329 72359.776114 :RTO004: 4 163.917929 0.000000 72195.839065 72359.756994 :RTO005: 5 163.938144 0.000000 72195.838452 72359.776596 :RTO006: 6 163.917567 0.000000 72195.838923 72359.756490 :RTO007: 7 15.118528 0.000000 304.084617 319.203145 :RTO008: 8 15.118072 0.000000 304.084662 319.202734 :RTO009: 9 15.119029 0.000000 304.084571 319.203600 :RTO010: 10 15.117358 0.000000 304.084705 319.202063 :RTO011: 11 14.964481 0.000000 304.064660 319.029141 :RTO012: 12 14.963766 0.000000 304.064693 319.028459 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2888497 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2340476 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2338097 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5377170 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379433 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376072 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379420 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5684941 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5693367 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5692617 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5686411 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971293 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6965173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01722 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2768652 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335364 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2337313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376837 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376411 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379115 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5689340 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5688969 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688110 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5690023 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6966177 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6967584 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013665 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000529 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000538 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000525 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000529 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0004390 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0005062 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0005177 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0003542 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0012416 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0017700 :DIS : CHARGE DISTANCE ( 0.0017700 for atom 12 spin 1) 0.0007687 :BIG check (qbig,qrms,qtot) 0.590D-03 0.704D-03 0.769D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.46176 DISTAN 1.945E-02 % :CHARG: CLM CHARGE /ATOM 70.45964 DISTAN 1.736E-03 % Step History 1 3.5000E-02 1.0158E+00 1.0000E+00 5.0000E-01 2 1.7500E-02 1.0000E+00 1.0000E+00 1.0000E+00 :INFO : Number of Memory Steps 2 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.020186E-02 0.000000E+00 2.027386E-02 3.326531E-01 1.696656E+00 0.000000E+00 2 -2.126943E-10 0.000000E+00 9.928004E-03 1.667347E+00 3.335463E-01 0.000000E+00 :INFO : / 0.223D+02 0.552D+02 :INFO : Ratio Explained 4.239E-04 Expected diagonalization 1.1967E+00 1.6967E-01 :INFO : Singular value 1.697E+00 Weight 9.901E-01 Projections -1.644E-03 1.575E-03 :INFO : Singular value 3.335E-01 Weight 7.944E-01 Projections 5.787E-04 -7.473E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 86.58 2.230E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 90.63 6.875E+04 :INFOA : Angle MSEC to MSR1 Cauchy -0.28 :INFO : Bounds 0.182D-01 0.200D+00 0.150D+00 0.182D-01 :DIRM : MEMORY 2/8 RESCALE 9.35 RED 0.906 PRED 1.000 NEXT 0.999 COND 3.87E-01 :INFOA : Angle MSEC to MSR1 Full 0.27 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.131E-04 |PRATT|= 1.356E-02 ANGLE= 1.1 DEGREES :DIRQ : |MSR1|= 3.393E-04 |PRATT|= 1.468E-02 ANGLE= 0.8 DEGREES :DIR : |MSR1|= 4.617E-04 |PRATT|= 1.999E-02 ANGLE= 1.0 DEGREES :MIX : MSR1 REGULARIZATION: 1.70E-01 GREED: 0.018 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2767415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2337341 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376843 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378847 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376404 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379122 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5689238 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689071 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688214 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689939 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6966293 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6967526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.27990441 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.583 0.000 0.000 -5.583 partial forces :FOR002: 2.ATOM 6.911 0.000 0.000 6.911 partial forces :FOR003: 3.ATOM 2.929 0.000 0.000 2.929 partial forces :FOR004: 4.ATOM 2.537 0.000 0.000 2.537 partial forces :FOR005: 5.ATOM 2.830 0.000 0.000 2.830 partial forces :FOR006: 6.ATOM 2.683 0.000 0.000 2.683 partial forces :FOR007: 7.ATOM 84.424 0.000 0.000 -84.424 partial forces :FOR008: 8.ATOM 84.553 0.000 0.000 -84.553 partial forces :FOR009: 9.ATOM 83.924 0.000 0.000 -83.924 partial forces :FOR010: 10.ATOM 85.019 0.000 0.000 -85.019 partial forces :FOR011: 11.ATOM 85.672 60.731 60.418 0.987 partial forces :FOR012: 12.ATOM 85.087 60.007 60.320 -0.689 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.583 partial forces :FCA002: 2.ATOM 0.000 0.000 6.911 partial forces :FCA003: 3.ATOM 0.000 0.000 2.929 partial forces :FCA004: 4.ATOM 0.000 0.000 2.537 partial forces :FCA005: 5.ATOM 0.000 0.000 2.830 partial forces :FCA006: 6.ATOM 0.000 0.000 2.683 partial forces :FCA007: 7.ATOM 0.000 0.000 -84.424 partial forces :FCA008: 8.ATOM 0.000 0.000 -84.553 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.924 partial forces :FCA010: 10.ATOM 0.000 0.000 -85.019 partial forces :FCA011: 11.ATOM 60.731 60.418 0.987 partial forces :FCA012: 12.ATOM 60.007 60.320 -0.689 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.582780735 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.910671743 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.929453306 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.536616115 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.829549430 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.682748342 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -84.424368731 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -84.553108973 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.923982574 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -85.019208649 partial forces :FGL011: 11.ATOM 60.731487599 60.418284854 0.986952148 partial forces :FGL012: 12.ATOM 60.006926122 60.320329297 -0.689171786 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10469E+00 :EFG001: EFG = 4.22671 *10**21 V / m**2 V20 TOT/SRF= 3.66044 -0.07161 V22 TOT/SRF= -0.01039 0.00014 V22M TOT/SRF= -0.05586 -0.00029 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.12375 -0.05586 0.00000 -2.17017 0.00000 0.00000 -0.05586 -2.10296 0.00000 0.00000 -2.05654 0.00000 0.00000 0.00000 4.22671 0.00000 0.00000 4.22671 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8311 0.0000 0.8311 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.7 :ETA001: ASYMM. ETA = 0.02688 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10473E+00 :EFG002: EFG = 4.84659 *10**21 V / m**2 V20 TOT/SRF= 4.19727 -0.06947 V22 TOT/SRF= 0.02133 -0.00008 V22M TOT/SRF= 0.05622 0.00029 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.40197 0.05622 0.00000 -2.36317 0.00000 0.00000 0.05622 -2.44463 0.00000 0.00000 -2.48343 0.00000 0.00000 0.00000 4.84659 0.00000 0.00000 4.84659 MAIN DIRECTIONS OF THE EFG 1.0000 -0.6901 0.0000 0.6901 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.6 :ETA002: ASYMM. ETA = 0.02481 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23923E+00 :EFG003: EFG = 6.51259 *10**21 V / m**2 V20 TOT/SRF= -5.55101 -0.03581 V22 TOT/SRF= 0.00165 -0.00004 V22M TOT/SRF= 3.30771 0.02745 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20653 3.30771 0.00000 6.51259 0.00000 0.00000 3.30771 3.20323 0.00000 0.00000 -0.10283 0.00000 0.00000 0.00000 -6.40976 0.00000 0.00000 -6.40976 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9995 0.0000 0.9995 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 45.0 :ETA003: ASYMM. ETA = 0.96842 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.53809 *10**21 V / m**2 V20 TOT/SRF= -5.55906 -0.03575 V22 TOT/SRF= -0.00438 0.00004 V22M TOT/SRF= 3.32856 0.02734 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20514 3.32856 0.00000 -0.11904 0.00000 0.00000 3.32856 3.21390 0.00000 0.00000 6.53809 0.00000 0.00000 0.00000 -6.41905 0.00000 0.00000 -6.41905 MAIN DIRECTIONS OF THE EFG 1.0000 0.9987 0.0000 -0.9987 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.96359 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23908E+00 :EFG005: EFG = 6.50081 *10**21 V / m**2 V20 TOT/SRF= -5.54999 -0.03572 V22 TOT/SRF= 0.01671 0.00022 V22M TOT/SRF= -3.29648 -0.02732 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.22100 -3.29648 0.00000 6.50081 0.00000 0.00000 -3.29648 3.18758 0.00000 0.00000 -0.09223 0.00000 0.00000 0.00000 -6.40858 0.00000 0.00000 -6.40858 MAIN DIRECTIONS OF THE EFG 1.0000 0.9949 0.0000 -0.9949 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97162 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23947E+00 :EFG006: EFG = 6.54510 *10**21 V / m**2 V20 TOT/SRF= -5.56655 -0.03586 V22 TOT/SRF= -0.01956 -0.00021 V22M TOT/SRF= -3.33119 -0.02743 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19429 -3.33119 0.00000 -0.11739 0.00000 0.00000 -3.33119 3.23341 0.00000 0.00000 6.54510 0.00000 0.00000 0.00000 -6.42770 0.00000 0.00000 -6.42770 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9941 0.0000 0.9941 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.8 :ETA006: ASYMM. ETA = 0.96413 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68792E+00 :EFG007: EFG = 8.22917 *10**21 V / m**2 V20 TOT/SRF= 7.12667 0.51761 V22 TOT/SRF= 0.00032 0.00007 V22M TOT/SRF= 0.07671 0.00090 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11427 0.07671 0.00000 -4.03788 0.00000 0.00000 0.07671 -4.11491 0.00000 0.00000 -4.19129 0.00000 0.00000 0.00000 8.22917 0.00000 0.00000 8.22917 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9958 0.0000 0.9958 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01864 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68778E+00 :EFG008: EFG = 8.26815 *10**21 V / m**2 V20 TOT/SRF= 7.16043 0.51812 V22 TOT/SRF= 0.00788 0.00002 V22M TOT/SRF= 0.04533 0.00081 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12620 0.04533 0.00000 -4.08807 0.00000 0.00000 0.04533 -4.14195 0.00000 0.00000 -4.18008 0.00000 0.00000 0.00000 8.26815 0.00000 0.00000 8.26815 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8412 0.0000 0.8412 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 40.1 :ETA008: ASYMM. ETA = 0.01113 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68753E+00 :EFG009: EFG = 8.21955 *10**21 V / m**2 V20 TOT/SRF= 7.11834 0.51769 V22 TOT/SRF= -0.00169 0.00014 V22M TOT/SRF= -0.04666 -0.00075 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11146 -0.04666 0.00000 -4.15647 0.00000 0.00000 -0.04666 -4.10809 0.00000 0.00000 -4.06308 0.00000 0.00000 0.00000 8.21955 0.00000 0.00000 8.21955 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9645 0.0000 0.9645 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.0 :ETA009: ASYMM. ETA = 0.01136 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68809E+00 :EFG010: EFG = 8.27444 *10**21 V / m**2 V20 TOT/SRF= 7.16587 0.51798 V22 TOT/SRF= 0.00315 -0.00012 V22M TOT/SRF= -0.07751 -0.00098 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.13407 -0.07751 0.00000 -4.05965 0.00000 0.00000 -0.07751 -4.14037 0.00000 0.00000 -4.21479 0.00000 0.00000 0.00000 8.27444 0.00000 0.00000 8.27444 MAIN DIRECTIONS OF THE EFG 1.0000 0.9602 0.0000 -0.9602 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.8 :ETA010: ASYMM. ETA = 0.01875 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55237E+00 :EFG011: EFG = 12.70362 *10**21 V / m**2 V20 TOT/SRF= -5.91223 -0.47963 V22 TOT/SRF= 0.00215 0.00006 V22M TOT/SRF= -9.29017 -0.87285 V21 TOT/SRF= -0.08380 -0.00084 V21M TOT/SRF= -0.11481 -0.00143 3.41557 -9.29017 -0.08380 12.70362 0.00000 0.00000 -9.29017 3.41128 -0.11481 0.00000 -5.85642 0.00000 -0.08380 -0.11481 -6.82685 0.00000 0.00000 -6.84720 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1015 -0.9998 0.9999 0.1031 0.0016 -0.2047 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07799 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55252E+00 :EFG012: EFG = 12.71300 *10**21 V / m**2 V20 TOT/SRF= -5.94934 -0.48014 V22 TOT/SRF= -0.00163 -0.00007 V22M TOT/SRF= -9.27808 -0.87289 V21 TOT/SRF= 0.05995 0.00064 V21M TOT/SRF= 0.11103 0.00136 3.43323 -9.27808 0.05995 12.71300 0.00000 0.00000 -9.27808 3.43648 0.11103 0.00000 -5.82918 0.00000 0.05995 0.11103 -6.86970 0.00000 0.00000 -6.88382 MAIN DIRECTIONS OF THE EFG -0.9998 1.0000 -0.0809 1.0000 0.9994 -0.0835 0.0026 0.1643 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 134.9 :ETA012: ASYMM. ETA = 0.08296 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 25.402302398 0.000000000 0.000000000 -25.402302398 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.607483702 0.000000000 0.000000000 31.607483702 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.463994898 0.000000000 0.000000000 -91.463994898 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.143313896 0.000000000 0.000000000 -84.143313896 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 92.231464332 0.000000000 0.000000000 -92.231464332 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.957743383 0.000000000 0.000000000 -84.957743383 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 350.354158033 0.000000000 0.000000000 -350.354158033 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 351.205202072 0.000000000 0.000000000 -351.205202072 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 349.796922309 0.000000000 0.000000000 -349.796922309 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 351.731736222 0.000000000 0.000000000 -351.731736222 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 340.859623986 241.254558083 240.776410243 2.870842831 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.440961647 239.777268193 240.254529466 -2.188417873 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1261143E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1261143E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1262250E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1262250E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4543078E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4543078E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4548298E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4548298E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4541534E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4541534E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4548612E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4548612E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8319196E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8319196E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8287792E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8287792E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8311057E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8311057E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8298217E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8298217E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1459553E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1459553E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1460667E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1460667E-02 :DEN : DENSITY INTEGRAL = -154607.78153154 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62175 0.62175 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01778 -1.01798 :VZERO:v0,v0c,v0x 0.16714 0.62175 -0.45461 v5,v5c,v5x 0.16714 0.62175 -0.45461 :VZERY:v0,v0c,v0x -1.94249 -1.01778 -0.92471 v5,v5c,v5x -1.94268 -1.01798 -0.92470 :VZERX:v0,v0c,v0x -0.06896 0.52200 -0.59096 v5,v5c,v5x -0.06896 0.52200 -0.59096 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 154 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6825 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 150 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.707 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6824 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 146 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9932 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 168 LOCAL ORBITAL :E1_0003: E( 1)= -0.6123 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 166 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 170 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9934 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 173 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9929 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0006: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 179 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6797 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6799 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6794 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7702 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7700 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 194 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984140 -6.2984113 -6.2984111 -6.2984087 -6.2981120 :EIG00006: -6.2981119 -6.2981104 -6.2981104 -3.6851053 -3.6850993 :EIG00011: -3.6850894 -3.6850878 -3.6850712 -3.6850677 -3.6850495 :EIG00016: -3.6850426 -3.6849944 -3.6849857 -3.6849855 -3.6849807 :EIG00021: -3.6849717 -3.6849654 -3.6849591 -3.6849490 -3.6849432 :EIG00026: -3.6849429 -3.6849381 -3.6849303 -3.6848037 -3.6848016 :EIG00031: -3.6847930 -3.6847639 -3.6782958 -3.6782924 -3.6782893 :EIG00036: -3.6782796 -3.6782272 -3.6782205 -3.6782195 -3.6782158 :EIG00041: -3.6769730 -3.6769654 -3.6769636 -3.6769594 -3.6769576 :EIG00046: -3.6769503 -3.6769453 -3.6769293 -3.6768884 -3.6768810 :EIG00051: -3.6768777 -3.6768642 -3.6768626 -3.6768561 -3.6768555 :EIG00056: -3.6768524 -3.6679820 -3.6679792 -3.6679756 -3.6679669 :EIG00061: -3.6679521 -3.6679419 -3.6679250 -3.6679045 -3.1244260 :EIG00066: -3.1244256 -3.1244027 -3.1244017 -3.1243510 -3.1243481 :EIG00071: -3.1243271 -3.1243248 -3.1230688 -3.1230461 -3.1230364 :EIG00076: -3.1230226 -3.1229902 -3.1229657 -3.1229597 -3.1229467 :EIG00081: -3.1186385 -3.1186298 -3.1186262 -3.1185997 -3.1181666 :EIG00086: -3.1181662 -3.1181635 -3.1181387 -1.9415440 -1.9412928 :EIG00091: -1.9408731 -1.9405057 -1.9377125 -1.9373570 -1.9369822 :EIG00096: -1.9368558 -1.9367387 -1.9367278 -1.9366611 -1.9365364 :EIG00101: -1.9358279 -1.9358268 -1.9358175 -1.9358173 -0.8931660 :EIG00106: -0.8923665 -0.8912522 -0.8904808 -0.8340671 -0.8340634 :EIG00111: -0.8339689 -0.8339659 -0.8016478 -0.8016061 -0.8014791 :EIG00116: -0.8013957 -0.8005928 -0.8005802 -0.8003953 -0.8003910 :EIG00121: -0.7471188 -0.7459257 -0.7416200 -0.7413025 -0.7412325 :EIG00126: -0.7392146 -0.7392082 -0.7339617 -0.7250549 -0.7229310 :EIG00131: -0.7228999 -0.7219744 -0.7205090 -0.7204880 -0.7196126 :EIG00136: -0.7194959 -0.6441688 -0.6441673 -0.6416451 -0.6416256 :EIG00141: -0.6372120 -0.6371743 -0.6321933 -0.6321786 -0.6277564 :EIG00146: -0.6277508 -0.6257865 -0.6257747 -0.6236376 -0.6236068 :EIG00151: -0.6223218 -0.6222780 -0.6200194 -0.6199014 -0.6176445 :EIG00156: -0.6174496 -0.6144151 -0.6141621 -0.6140640 -0.6118663 :EIG00161: -0.6090265 -0.6078358 -0.6042071 -0.6023243 -0.6016740 :EIG00166: -0.6013588 -0.6013011 -0.6010730 -0.6002556 -0.5980476 :EIG00171: -0.5979491 -0.5969422 -0.5964288 -0.5960366 -0.5960188 :EIG00176: -0.5947473 -0.5919798 -0.5919475 -0.5896367 -0.5895918 :EIG00181: -0.5799508 -0.5747715 -0.5739982 -0.5731258 -0.0333375 :EIG00186: -0.0333254 -0.0332609 -0.0332437 -0.0286625 -0.0286494 :EIG00191: -0.0285843 -0.0285723 0.0583956 0.0584026 0.0597152 :EIG00196: 0.0597155 0.1404353 0.1404546 0.1413176 0.1413816 :EIG00201: 0.1431779 0.1432327 0.1442188 0.1442294 0.1613441 :EIG00206: 0.1617795 0.1638643 0.1663589 0.1693665 0.1693683 :EIG00211: 0.1727257 0.1727276 0.1872182 0.1874271 0.1879773 :EIG00216: 0.1885801 0.1917893 0.1921443 0.1926401 0.1930218 :EIG00221: 0.2249522 0.2340993 0.2448390 0.2496496 0.2687223 :EIG00226: 0.2688074 0.2692829 0.2693126 0.2697458 0.2701847 :EIG00231: 0.2707051 0.2724389 0.3100526 0.3103531 0.3174221 :EIG00236: 0.3185057 0.3318382 0.3318920 0.3333899 0.3341760 :EIG00241: 0.3356111 0.3357134 0.3365263 0.3378238 0.3379213 :EIG00246: 0.3385724 0.3394490 0.3436444 0.3446024 0.3461434 :EIG00251: 0.3469047 0.3474910 0.3539857 0.3601173 0.3602410 :EIG00256: 0.3630970 0.3643386 0.3686271 0.3718814 0.3723566 :EIG00261: 0.3734999 0.3756745 0.3794950 0.3814911 0.3816295 :EIG00266: 0.3844881 0.3861719 0.3907164 0.3927792 0.3935751 :EIG00271: 0.3954140 0.3958400 0.3961633 0.3977975 0.3990106 :EIG00276: 0.3994822 0.3996680 0.3998394 0.4021845 0.4027496 :EIG00281: 0.4082290 0.4083294 0.4148435 0.4148571 0.4812346 :EIG00286: 0.4812697 0.4874416 0.4876253 0.4960555 0.4962533 :EIG00291: 0.5011035 0.5013010 0.5017628 0.5017782 0.5021758 :EIG00296: 0.5022447 0.5774169 0.5777217 0.5780785 0.5784747 :EIG00301: 0.5793175 0.5802092 0.5803782 0.5805650 0.6606194 :EIG00306: 0.6606338 0.6614216 0.6615522 0.6856076 0.6904363 :EIG00311: 0.6931820 0.6933465 0.7648060 0.7679843 0.7720693 :EIG00316: 0.7778511 0.7835053 0.7837227 0.7874792 0.7901759 :EIG00321: 0.7908914 0.7971866 0.8001071 0.8155740 0.8407794 :EIG00326: 0.8408129 0.8562056 0.8562681 0.8809268 0.8809997 :EIG00331: 0.8844145 0.8969539 0.9019703 0.9027462 0.9042323 :EIG00336: 0.9127989 0.9202739 0.9229658 0.9404615 0.9583174 :EIG00341: 0.9674495 0.9676102 0.9676256 0.9678237 0.9694103 :EIG00346: 0.9696058 0.9700767 0.9705420 0.9852764 1.0017659 :EIG00351: 1.0032077 1.0047024 1.0061089 1.0065506 1.0160004 :EIG00356: 1.0166025 1.0170832 1.0171091 1.0220956 1.0223336 :EIG00361: 1.0223471 1.0224212 1.0276230 1.0306541 1.0322346 :EIG00366: 1.0399342 1.0470781 1.0534196 1.0562117 1.0563418 :EIG00371: 1.0772647 1.0778358 1.0921441 1.1005091 1.1099540 :EIG00376: 1.1156878 1.1237520 1.1249992 1.1419514 1.1463396 :EIG00381: 1.1464034 1.1487254 1.1494317 1.1519701 1.1596447 :EIG00386: 1.1717111 1.1722771 1.1742744 1.1751033 1.1755887 :EIG00391: 1.1766840 1.1769767 1.1776407 1.1786246 1.1788626 :EIG00396: 1.1806408 1.1892540 1.1894421 1.1900635 1.1929978 :EIG00401: 1.1930485 1.1934317 1.1938255 1.1947117 1.2014393 :EIG00406: 1.2080888 1.2136626 1.2160637 1.2441607 1.2448850 :EIG00411: 1.2769238 1.2790632 1.2817963 1.2853932 1.2874267 :EIG00416: 1.2956669 1.2985875 1.3107139 1.3245233 1.3274751 :EIG00421: 1.3351701 1.3385519 1.3408179 1.3417679 1.3446821 :EIG00426: 1.3593156 1.3603804 1.3905662 1.4081967 1.4082527 :EIG00431: 1.4083601 1.4083653 1.4231924 1.4233113 1.4416463 :EIG00436: 1.4433048 1.4617617 1.4654505 1.4661115 1.4716092 :EIG00441: 1.4720715 1.4735160 1.4875670 1.4931689 1.4951446 :EIG00446: 1.4980054 1.4998042 1.5147449 1.5293144 1.5357911 :EIG00451: 1.5384694 1.5442356 1.5583268 1.5607417 1.5622459 :EIG00456: 1.5630214 1.5632054 1.5676984 1.5692580 1.5699748 :EIG00461: 1.5726802 1.5732995 1.5751193 1.5752234 1.5948546 :EIG00466: 1.5969538 1.6148447 1.6198187 1.6238619 1.6362453 :EIG00471: 1.6505878 1.6509346 1.6606408 1.6712049 1.6771598 :EIG00476: 1.6826884 1.6832022 1.6861095 1.6878058 1.7016265 :EIG00481: 1.7133885 1.7191162 1.7274911 1.7491818 1.7717325 :EIG00486: 1.7745439 1.8006153 1.8009066 1.8044449 1.8056386 :EIG00491: 1.8213805 1.8229608 1.8286240 1.8318982 1.8320546 :EIG00496: 1.8515492 1.8568378 1.8579918 1.8690550 1.8795097 :EIG00501: 1.8950804 1.9016639 1.9023952 1.9077195 1.9112291 :EIG00506: 1.9114596 1.9257943 1.9407541 1.9441135 1.9470235 :EIG00511: 1.9487615 1.9499996 1.9606823 1.9617519 1.9725742 :EIG00516: 1.9787754 1.9801387 1.9825128 1.9867151 1.9964687 :EIG00521: 2.0051377 2.0114072 2.0120584 2.0122516 2.0187888 :EIG00526: 2.0190023 2.0231725 2.0277302 2.0297375 2.0308713 :EIG00531: 2.0336714 2.0361656 2.0400163 2.0410556 2.0412326 :EIG00536: 2.0443306 2.0476996 2.0506593 2.0555247 2.0589417 :EIG00541: 2.0606472 2.0697680 2.0775290 2.0784059 2.0852688 :EIG00546: 2.0868440 2.0899334 2.0931916 2.0974030 2.0993228 :EIG00551: 2.1021673 2.1032180 2.1036066 2.1107074 2.1111996 :EIG00556: 2.1149138 2.1155985 2.1164340 2.1165752 2.1265040 :EIG00561: 2.1277056 2.1292799 2.1299397 2.1414381 2.1427226 :EIG00566: 2.1448700 2.1486990 2.1554730 2.1646694 2.1708693 :EIG00571: 2.1737280 2.1817421 2.1957044 2.1972621 2.2056746 :EIG00576: 2.2272263 2.2536732 2.2556618 2.2622093 2.2649708 :EIG00581: 2.2652449 2.2715799 2.2730518 2.2765672 2.2785291 :EIG00586: 2.2787105 2.2797375 2.2951500 2.2960881 2.2981470 :EIG00591: 2.2982884 2.3057151 2.3073927 2.3120720 2.3130938 :EIG00596: 2.3167837 2.3172726 2.3178804 2.3322479 2.3348385 :EIG00601: 2.3431330 2.3484729 2.3493685 2.3508582 2.3570956 :EIG00606: 2.3577308 2.3592569 2.3615234 2.3617556 2.3631264 :EIG00611: 2.3685232 2.3732677 2.3798507 2.3813084 2.3886737 :EIG00616: 2.3923726 2.3996385 2.3998030 2.4006228 2.4025837 :EIG00621: 2.4066738 2.4125481 2.4135366 2.4152841 2.4172169 :EIG00626: 2.4186828 2.4233658 2.4234604 2.4367687 2.4367906 :EIG00631: 2.4403983 2.4420120 2.4460614 2.4468634 2.4599483 :EIG00636: 2.4629698 2.4639199 2.4642789 2.4729701 2.4754915 :EIG00641: 2.4770302 2.4796864 2.4816684 2.4861242 2.4889358 :EIG00646: 2.4890153 2.4958050 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984140 -6.2984140 -6.2984113 -6.2984113 -6.2984111 -6.2984111 -6.2984087 -6.2984087 -6.2981120 -6.2981120 -6.2981119 -6.2981119 -6.2981104 -6.2981104 -6.2981104 -6.2981104 -3.8133336 -3.8133336 -3.8133200 -3.8133200 -3.8133125 -3.8133125 -3.8132839 -3.8132839 -3.8131809 -3.8131809 -3.8131771 -3.8131771 -3.8131729 -3.8131729 -3.8131649 -3.8131648 -3.8131508 -3.8131508 -3.8131474 -3.8131474 -3.8131401 -3.8131401 -3.8131281 -3.8131281 -3.8129809 -3.8129809 -3.8129774 -3.8129774 -3.8129758 -3.8129758 -3.8129699 -3.8129699 -3.8042978 -3.8042978 -3.8042892 -3.8042892 -3.8042848 -3.8042848 -3.8042716 -3.8042716 -3.8042488 -3.8042488 -3.8042453 -3.8042453 -3.8042426 -3.8042426 -3.8042271 -3.8042271 -3.7062199 -3.7062198 -3.7060618 -3.7060618 -3.7059402 -3.7059402 -3.7059176 -3.7059176 -3.7051968 -3.7051967 -3.7050759 -3.7050758 -3.7050704 -3.7050704 -3.7049091 -3.7049090 -3.5866140 -3.5866140 -3.5865930 -3.5865930 -3.5865782 -3.5865782 -3.5865581 -3.5865581 -3.5865268 -3.5865268 -3.5865168 -3.5865168 -3.5865143 -3.5865143 -3.5865114 -3.5865114 -3.5825351 -3.5825351 -3.5825252 -3.5825252 -3.5825227 -3.5825227 -3.5824974 -3.5824974 -3.5824219 -3.5824219 -3.5824176 -3.5824176 -3.5824167 -3.5824167 -3.5824025 -3.5824025 -3.5814065 -3.5814065 -3.5814027 -3.5814027 -3.5813965 -3.5813965 -3.5813864 -3.5813864 -3.5812409 -3.5812409 -3.5812363 -3.5812363 -3.5812330 -3.5812330 -3.5812231 -3.5812231 -3.5737967 -3.5737967 -3.5737873 -3.5737873 -3.5737816 -3.5737816 -3.5737725 -3.5737725 -3.5737632 -3.5737632 -3.5737593 -3.5737593 -3.5737526 -3.5737526 -3.5737333 -3.5737333 -2.8440692 -2.8440692 -2.8440132 -2.8440132 -2.8439810 -2.8439810 -2.8439218 -2.8439218 -2.8414781 -2.8414781 -2.8414357 -2.8414357 -2.8414265 -2.8414265 -2.8414152 -2.8414152 -2.8387421 -2.8387421 -2.8386722 -2.8386721 -2.8386382 -2.8386381 -2.8386140 -2.8386139 -2.8383400 -2.8383400 -2.8383060 -2.8383060 -2.8382607 -2.8382607 -2.8382452 -2.8382451 -1.9415438 -1.9415438 -1.9412916 -1.9412916 -1.9408699 -1.9408699 -1.9405006 -1.9405006 -1.9377121 -1.9377121 -1.9373548 -1.9373548 -1.9369794 -1.9369794 -1.9368542 -1.9368542 -1.9367386 -1.9367386 -1.9367276 -1.9367276 -1.9366601 -1.9366601 -1.9365334 -1.9365334 -1.9358279 -1.9358279 -1.9358268 -1.9358268 -1.9358175 -1.9358175 -1.9358173 -1.9358173 -0.8936002 -0.8936002 -0.8928018 -0.8928018 -0.8916928 -0.8916928 -0.8909282 -0.8909282 -0.8347405 -0.8347405 -0.8347375 -0.8347375 -0.8346374 -0.8346374 -0.8346359 -0.8346359 -0.8043965 -0.8043965 -0.8043734 -0.8043734 -0.8043344 -0.8043344 -0.8042898 -0.8042898 -0.7980719 -0.7980719 -0.7980448 -0.7980448 -0.7980186 -0.7980186 -0.7980075 -0.7980075 -0.7486869 -0.7486869 -0.7476797 -0.7476797 -0.7434812 -0.7434812 -0.7422838 -0.7422838 -0.7422631 -0.7422631 -0.7402991 -0.7402991 -0.7402810 -0.7402810 -0.7360220 -0.7360220 -0.7259700 -0.7259700 -0.7245789 -0.7245789 -0.7245442 -0.7245442 -0.7237549 -0.7237549 -0.7224896 -0.7224896 -0.7224392 -0.7224392 -0.7207290 -0.7207290 -0.7205207 -0.7205207 -0.6760452 -0.6760452 -0.6760406 -0.6760406 -0.6743057 -0.6743057 -0.6742526 -0.6742526 -0.6639626 -0.6639626 -0.6636017 -0.6636017 -0.6628394 -0.6628394 -0.6615008 -0.6615008 -0.6593938 -0.6593938 -0.6589497 -0.6589497 -0.6573019 -0.6573019 -0.6568779 -0.6568779 -0.6551928 -0.6551928 -0.6550944 -0.6550944 -0.6545786 -0.6545786 -0.6544229 -0.6544229 -0.6110106 -0.6110106 -0.6110072 -0.6110072 -0.6108759 -0.6108759 -0.6108728 -0.6108728 -0.5946311 -0.5946311 -0.5945019 -0.5945019 -0.5939855 -0.5939855 -0.5935833 -0.5935833 -0.5924436 -0.5924436 -0.5917220 -0.5917220 -0.5915606 -0.5915606 -0.5902162 -0.5902162 -0.5852196 -0.5852196 -0.5846844 -0.5846844 -0.5844635 -0.5844635 -0.5835406 -0.5835406 -0.5823251 -0.5823251 -0.5813978 -0.5813978 -0.5795983 -0.5795983 -0.5785976 -0.5785976 -0.5779632 -0.5779632 -0.5774083 -0.5774083 -0.5758719 -0.5758719 -0.5751177 -0.5751177 -0.5724845 -0.5724845 -0.5723973 -0.5723973 -0.5716828 -0.5716828 -0.5715337 -0.5715337 -0.5646357 -0.5646357 -0.5593151 -0.5593151 -0.5573512 -0.5573512 -0.5572375 -0.5572375 -0.0346417 -0.0346417 -0.0346307 -0.0346307 -0.0345350 -0.0345350 -0.0345213 -0.0345213 -0.0313518 -0.0313518 -0.0313393 -0.0313393 -0.0312442 -0.0312442 -0.0312324 -0.0312324 0.0589402 0.0589402 0.0589479 0.0589479 0.0603144 0.0603144 0.0603161 0.0603161 0.1327024 0.1327024 0.1327037 0.1327037 0.1329689 0.1329689 0.1329866 0.1329866 0.1462249 0.1462249 0.1462842 0.1462842 0.1464466 0.1464466 0.1465023 0.1465023 0.1580037 0.1580037 0.1583234 0.1583234 0.1600950 0.1600950 0.1622115 0.1622115 0.1725756 0.1725756 0.1728219 0.1728219 0.1734509 0.1734509 0.1739338 0.1739338 0.1748622 0.1748623 0.1755465 0.1755465 0.1758195 0.1758195 0.1758528 0.1758528 0.2056170 0.2056170 0.2059356 0.2059356 0.2064931 0.2064931 0.2069859 0.2069859 0.2285384 0.2285384 0.2366358 0.2366358 0.2455344 0.2455344 0.2490657 0.2490657 0.2603321 0.2603321 0.2607745 0.2607745 0.2628850 0.2628850 0.2650307 0.2650307 0.2731076 0.2731076 0.2733951 0.2733951 0.2740621 0.2740621 0.2743420 0.2743420 0.3098694 0.3098694 0.3102013 0.3102013 0.3169712 0.3169712 0.3181270 0.3181270 0.3313126 0.3313126 0.3317664 0.3317664 0.3333852 0.3333852 0.3338708 0.3338708 0.3339063 0.3339063 0.3344510 0.3344510 0.3357547 0.3357547 0.3369977 0.3369977 0.3388254 0.3388254 0.3394827 0.3394827 0.3401663 0.3401663 0.3442619 0.3442619 0.3448077 0.3448077 0.3456066 0.3456066 0.3465675 0.3465676 0.3475081 0.3475081 0.3542541 0.3542541 0.3583505 0.3583505 0.3586807 0.3586807 0.3615776 0.3615776 0.3626736 0.3626736 0.3691391 0.3691391 0.3720198 0.3720198 0.3724207 0.3724207 0.3734792 0.3734792 0.3757144 0.3757144 0.3779668 0.3779668 0.3799629 0.3799629 0.3807794 0.3807794 0.3842703 0.3842704 0.3847270 0.3847270 0.3906466 0.3906466 0.3920982 0.3920982 0.3925789 0.3925789 0.3947335 0.3947335 0.3950084 0.3950084 0.3969817 0.3969817 0.3970872 0.3970872 0.3989900 0.3989900 0.3999521 0.3999521 0.4001774 0.4001774 0.4010326 0.4010326 0.4021700 0.4021700 0.4037728 0.4037728 0.4081984 0.4081984 0.4083743 0.4083743 0.4148028 0.4148028 0.4149158 0.4149158 0.4707342 0.4707342 0.4771350 0.4771350 0.4848249 0.4848249 0.4885679 0.4885679 0.4903517 0.4903517 0.4939377 0.4939377 0.4985278 0.4985278 0.5007068 0.5007068 0.5085572 0.5085572 0.5094248 0.5094248 0.5125527 0.5125527 0.5159961 0.5159961 0.5613976 0.5613976 0.5620178 0.5620178 0.5626112 0.5626112 0.5628019 0.5628019 0.5922895 0.5922895 0.5929518 0.5929518 0.5934773 0.5934773 0.5935440 0.5935440 0.6645383 0.6645383 0.6645838 0.6645838 0.6653212 0.6653212 0.6653424 0.6653424 0.6900605 0.6900605 0.6952029 0.6952029 0.6982314 0.6982314 0.6985311 0.6985312 0.7648099 0.7648099 0.7683516 0.7683516 0.7720878 0.7720878 0.7780153 0.7780153 0.7840179 0.7840179 0.7865028 0.7865028 0.7918366 0.7918366 0.7945562 0.7945562 0.7950122 0.7950122 0.7972462 0.7972462 0.8015236 0.8015236 0.8156190 0.8156190 0.8408369 0.8408369 0.8408872 0.8408872 0.8563389 0.8563389 0.8564156 0.8564156 0.8810983 0.8810983 0.8811903 0.8811903 0.8844056 0.8844056 0.8968861 0.8968861 0.9021703 0.9021703 0.9029579 0.9029579 0.9042396 0.9042396 0.9127690 0.9127690 0.9202830 0.9202830 0.9229510 0.9229510 0.9404735 0.9404735 0.9583360 0.9583360 0.9674279 0.9674280 0.9676009 0.9676009 0.9676630 0.9676630 0.9678140 0.9678140 0.9732754 0.9732754 0.9735058 0.9735058 0.9739910 0.9739910 0.9744474 0.9744474 0.9852945 0.9852945 1.0017322 1.0017322 1.0032205 1.0032205 1.0045996 1.0045996 1.0059500 1.0059500 1.0065225 1.0065225 1.0159427 1.0159427 1.0160626 1.0160626 1.0173781 1.0173781 1.0182777 1.0182777 1.0222153 1.0222153 1.0223881 1.0223881 1.0226290 1.0226290 1.0226947 1.0226947 1.0277648 1.0277648 1.0307385 1.0307385 1.0324568 1.0324568 1.0401424 1.0401424 1.0473693 1.0473693 1.0535792 1.0535792 1.0563324 1.0563324 1.0565060 1.0565060 1.0772633 1.0772633 1.0779271 1.0779271 1.0921353 1.0921353 1.1005011 1.1005011 1.1099215 1.1099215 1.1156073 1.1156073 1.1229203 1.1229203 1.1257972 1.1257972 1.1420750 1.1420750 1.1461294 1.1461294 1.1462763 1.1462763 1.1489075 1.1489075 1.1496575 1.1496575 1.1524183 1.1524183 1.1598715 1.1598715 1.1717521 1.1717521 1.1722519 1.1722519 1.1743325 1.1743325 1.1747918 1.1747918 1.1758247 1.1758247 1.1768423 1.1768423 1.1768858 1.1768858 1.1777850 1.1777850 1.1787786 1.1787786 1.1789619 1.1789619 1.1806904 1.1806904 1.1890805 1.1890805 1.1894066 1.1894066 1.1900725 1.1900725 1.1928205 1.1928205 1.1931698 1.1931698 1.1934732 1.1934732 1.1938865 1.1938865 1.1949210 1.1949210 1.2014398 1.2014398 1.2083705 1.2083705 1.2135238 1.2135238 1.2164155 1.2164155 1.2441063 1.2441063 1.2450199 1.2450199 1.2769176 1.2769176 1.2790724 1.2790724 1.2817754 1.2817754 1.2854049 1.2854049 1.2873995 1.2873995 1.2956867 1.2956867 1.2986093 1.2986093 1.3107281 1.3107281 1.3244976 1.3244976 1.3274088 1.3274088 1.3352138 1.3352139 1.3385211 1.3385211 1.3408423 1.3408423 1.3417886 1.3417886 1.3447011 1.3447011 1.3592947 1.3592947 1.3603805 1.3603805 1.3905825 1.3905825 1.4082413 1.4082413 1.4082547 1.4082547 1.4083983 1.4083983 1.4084151 1.4084151 1.4222306 1.4222306 1.4223262 1.4223262 1.4401356 1.4401356 1.4426641 1.4426641 1.4604070 1.4604070 1.4656313 1.4656313 1.4665796 1.4665796 1.4700078 1.4700078 1.4713751 1.4713751 1.4721544 1.4721544 1.4825939 1.4825940 1.4877821 1.4877821 1.4938737 1.4938737 1.4948387 1.4948387 1.4968324 1.4968324 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233554 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1677 5.9739 5.044214.0399 1.0272 1.0272 1.0246 0.6741 1.2463 0.7314 1.2703 1.2706 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0290 -6.1806 5.8401 -3.1113 0.2362 -0.3348 13.9999 -3.6775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1386 0.2075 0.1338 0.2172 4.8080 0.4267 0.0400 0.2495 QXX QXY QYY QZZ UP TO R :VZZ001: -2.30456 0.00838 -2.34256 4.64712 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233335 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044114.0399 1.0271 1.0271 1.0246 0.6742 1.2457 0.7310 1.2707 1.2707 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0289 -6.1811 5.8402 -3.1112 0.2364 -0.3344 13.9999 -3.6775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1388 0.2070 0.1337 0.2174 4.8076 0.4266 0.0400 0.2495 QXX QXY QYY QZZ UP TO R :VZZ002: -2.23635 -0.00790 -2.21847 4.45482 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537815 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7791 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9185 -1.9328 5.2500 -0.6198 0.0114 -0.4061 0.0017 -0.5593 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.2948 0.1580 0.2946 0.1493 0.2789 0.0126 0.2793 QXX QXY QYY QZZ UP TO R :VZZ003: 3.19822 3.28293 3.19198 -6.39019 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538110 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7792 1.7790 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9184 -1.9327 5.2500 -0.6196 0.0110 -0.4203 0.0017 -0.5640 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0334 0.2962 0.1581 0.2952 0.1501 0.2782 0.0126 0.2780 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18929 3.30970 3.20397 -6.39326 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537902 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7790 1.7397 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9185 -1.9329 5.2500 -0.6200 0.0114 -0.4055 0.0017 -0.5569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0334 0.2954 0.1581 0.2946 0.1493 0.2788 0.0126 0.2789 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20873 -3.27937 3.17598 -6.38472 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538136 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7792 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9184 -1.9326 5.2500 -0.6195 0.0110 -0.4178 0.0017 -0.5654 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0334 0.2961 0.1581 0.2956 0.1501 0.2781 0.0126 0.2782 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18249 -3.31191 3.21744 -6.39992 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568504 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6973 3.8527 0.0140 0.0034 1.3348 1.3347 1.2090 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6689 -0.7114 0.1783 -0.1250 0.0030 -1.1202 0.0007 -1.5157 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0285 0.2241 3.6744 0.2548 0.0111 0.3787 0.0027 0.3906 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80846 0.07760 -3.80613 7.61459 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.569268 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8534 0.0141 0.0034 1.3353 1.3355 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6691 -0.7114 0.1848 -0.1219 0.0030 -1.1181 0.0007 -1.5198 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0282 0.2222 3.6687 0.2554 0.0111 0.3785 0.0027 0.3906 QXX QXY QYY QZZ UP TO R :VZZ008: -3.83183 0.04550 -3.84096 7.67279 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.569210 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8533 0.0140 0.0034 1.3350 1.3350 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6689 -0.7117 0.1810 -0.1237 0.0030 -1.1208 0.0007 -1.5142 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0285 0.2230 3.6723 0.2548 0.0111 0.3783 0.0027 0.3904 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80945 -0.04670 -3.81337 7.62282 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568662 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8529 0.0140 0.0034 1.3351 1.3352 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6691 -0.7111 0.1848 -0.1219 0.0030 -1.1171 0.0007 -1.5196 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0282 0.2234 3.6681 0.2555 0.0111 0.3790 0.0027 0.3909 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82655 -0.07915 -3.83385 7.66040 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697118 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6575 -0.8116 0.2056 -0.1811 0.0064 -1.6340 0.0018 -2.1798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0369 0.2660 3.7455 0.2752 0.0317 0.4295 0.0079 0.4000 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13078 -8.36013 3.13480 -6.26558 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.696578 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9506 0.0380 0.0098 1.3124 1.3125 1.4039 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6575 -0.8114 0.2059 -0.1808 0.0064 -1.6349 0.0018 -2.1803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0370 0.2660 3.7448 0.2752 0.0317 0.4296 0.0079 0.3998 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12961 -8.35868 3.12413 -6.25374 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.015168 :SUM : SUM OF EIGENVALUES = -765.971400931 :XSUM : SUM OF EIGENVALUES = -766.550212186 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1289827053 Phidc= 93.8228943777 Eimp-TrlogGimp= -42.9320049379 Tr(Sigma*G)/2-Phidc= -50.6939116725 = 17.5252360986 sum_i Sigma_oo(i)*n(i)/2= 43.3692323322 *n/2= 44.0822620757 :EORB -29.807472892 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 19.801096293 0.000000000 0.000000000 19.801096293 :1S 001: 1S -5586.651027303 Ry :2S 001: 2S -975.842525630 Ry :2PP001: 2P* -934.623014530 Ry :2P 001: 2P -814.978336715 Ry :3S 001: 3S -227.561865339 Ry :3PP001: 3P* -209.124193960 Ry :3P 001: 3P -182.924759387 Ry :3DD001: 3D* -152.196525519 Ry :3D 001: 3D -146.535808418 Ry :4S 001: 4S -47.857454782 Ry :4PP001: 4P* -40.081266126 Ry :4P 001: 4P -33.884814637 Ry :4DD001: 4D* -21.153292701 Ry :4D 001: 4D -20.003144425 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.682227044 0.000000000 0.000000000 -24.682227044 :1S 002: 1S -5586.651018013 Ry :2S 002: 2S -975.842512285 Ry :2PP002: 2P* -934.623001482 Ry :2P 002: 2P -814.978323405 Ry :3S 002: 3S -227.561852844 Ry :3PP002: 3P* -209.124181521 Ry :3P 002: 3P -182.924746792 Ry :3DD002: 3D* -152.196512753 Ry :3D 002: 3D -146.535795655 Ry :4S 002: 4S -47.857436570 Ry :4PP002: 4P* -40.081247788 Ry :4P 002: 4P -33.884795332 Ry :4DD002: 4D* -21.153273020 Ry :4D 002: 4D -20.003124438 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.383920697 0.000000000 0.000000000 94.383920697 :1S 003: 1S -1169.831963638 Ry :2S 003: 2S -157.442602657 Ry :2PP003: 2P* -143.180868888 Ry :2P 003: 2P -138.152858621 Ry :3S 003: 3S -23.441453392 Ry :3PP003: 3P* -18.262674792 Ry :3P 003: 3P -17.491911448 Ry :3DD003: 3D* -8.405067989 Ry :3D 003: 3D -8.270573784 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.679586366 0.000000000 0.000000000 86.679586366 :1S 004: 1S -1169.831794871 Ry :2S 004: 2S -157.442419041 Ry :2PP004: 2P* -143.180686566 Ry :2P 004: 2P -138.152676038 Ry :3S 004: 3S -23.441268363 Ry :3PP004: 3P* -18.262489567 Ry :3P 004: 3P -17.491726073 Ry :3DD004: 3D* -8.404881396 Ry :3D 004: 3D -8.270387135 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 95.062616968 0.000000000 0.000000000 95.062616968 :1S 005: 1S -1169.832130489 Ry :2S 005: 2S -157.442768347 Ry :2PP005: 2P* -143.181034747 Ry :2P 005: 2P -138.153024450 Ry :3S 005: 3S -23.441617058 Ry :3PP005: 3P* -18.262838448 Ry :3P 005: 3P -17.492075033 Ry :3DD005: 3D* -8.405231552 Ry :3D 005: 3D -8.270737321 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 87.631722528 0.000000000 0.000000000 87.631722528 :1S 006: 1S -1169.831715177 Ry :2S 006: 2S -157.442340860 Ry :2PP006: 2P* -143.180608222 Ry :2P 006: 2P -138.152597726 Ry :3S 006: 3S -23.441191504 Ry :3PP006: 3P* -18.262412732 Ry :3P 006: 3P -17.491649293 Ry :3DD006: 3D* -8.404804714 Ry :3D 006: 3D -8.270310475 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.966492734 0.000000000 0.000000000 265.966492734 :1S 007: 1S -36.591315191 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.683130670 0.000000000 0.000000000 266.683130670 :1S 008: 1S -36.591468224 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.903875622 0.000000000 0.000000000 265.903875622 :1S 009: 1S -36.591709291 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.745977096 0.000000000 0.000000000 266.745977096 :1S 010: 1S -36.591162566 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 255.225923192 -180.550187959 -180.383811998 -1.892581910 :1S 011: 1S -36.637789195 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.361723035 -179.775192570 -179.940411964 1.488094185 :1S 012: 1S -36.637562381 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.703993 0.000000 5496468.998487 5504166.702480 :RTO002: 2 7697.677062 0.000000 5496469.006753 5504166.683815 :RTO003: 3 163.937634 0.000000 72195.838336 72359.775970 :RTO004: 4 163.917924 0.000000 72195.839064 72359.756988 :RTO005: 5 163.938219 0.000000 72195.838471 72359.776690 :RTO006: 6 163.917487 0.000000 72195.838934 72359.756422 :RTO007: 7 15.118485 0.000000 304.084622 319.203107 :RTO008: 8 15.117863 0.000000 304.084653 319.202516 :RTO009: 9 15.119092 0.000000 304.084562 319.203655 :RTO010: 10 15.117500 0.000000 304.084709 319.202209 :RTO011: 11 14.964361 0.000000 304.064685 319.029046 :RTO012: 12 14.963792 0.000000 304.064731 319.028523 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2878099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335406 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2333212 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376418 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379368 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5377293 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379634 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5685044 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5692676 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5692100 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5686623 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971177 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6965778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01248 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2767415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335491 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2337341 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376843 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378847 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376404 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379122 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5689238 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689071 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688214 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689939 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6966293 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6967526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013065 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000544 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000503 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000700 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000585 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0004123 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0004107 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0004390 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0003188 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0012163 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0016615 :DIS : CHARGE DISTANCE ( 0.0016615 for atom 12 spin 1) 0.0007270 :BIG check (qbig,qrms,qtot) 0.554D-03 0.669D-03 0.727D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.46176 DISTAN 1.968E-02 % :CHARG: CLM CHARGE /ATOM 70.45964 DISTAN 1.680E-03 % Step History 1 3.5000E-02 1.0158E+00 1.0000E+00 5.0000E-01 2 1.7500E-02 9.0588E-01 1.0000E+00 1.0000E+00 3 1.8213E-02 1.0000E+00 9.9916E-01 1.0000E+00 :INFO : Number of Memory Steps 3 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.486842E-02 0.000000E+00 4.881813E-02 1.991012E+00 2.007651E+00 0.000000E+00 2 1.848621E-02 0.000000E+00 6.386132E-03 9.903742E-01 1.041243E+00 0.000000E+00 3 -9.956967E-11 0.000000E+00 1.815037E-02 1.861351E-02 2.446047E-02 0.000000E+00 :INFO : / 0.961D+01 0.363D+02 :INFO : Ratio Explained 4.185E-03 Expected diagonalization 2.2294E+00 1.4598E-01 :INFO : Singular value 2.008E+00 Weight 9.947E-01 Projections -6.693E-03 1.517E-03 :INFO : Singular value 1.041E+00 Weight 9.807E-01 Projections 3.215E-03 6.732E-03 :INFO : Singular value 2.446E-02 Weight 2.731E-02 Projections -1.982E-03 -3.384E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 75.92 1.164E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 80.08 2.694E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.20 :INFO : Bounds 0.187D-01 0.200D+00 0.156D+00 0.187D-01 :DIRM : MEMORY 3/8 RESCALE 9.43 RED 0.988 PRED 0.999 NEXT 0.959 COND 6.62E-01 :INFOA : Angle MSEC to MSR1 Full 4.64 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.027E-03 |PRATT|= 1.384E-02 ANGLE= 8.6 DEGREES :DIRQ : |MSR1|= 1.088E-03 |PRATT|= 1.421E-02 ANGLE= 4.5 DEGREES :DIR : |MSR1|= 1.496E-03 |PRATT|= 1.983E-02 ANGLE= 6.8 DEGREES :MIX : MSR1 REGULARIZATION: 1.46E-01 GREED: 0.019 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2764956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335695 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2337229 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376825 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378887 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376439 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379152 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688916 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689367 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688528 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689678 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6966658 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6967364 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.26640614 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.601 0.000 0.000 -5.601 partial forces :FOR002: 2.ATOM 6.925 0.000 0.000 6.925 partial forces :FOR003: 3.ATOM 2.920 0.000 0.000 2.920 partial forces :FOR004: 4.ATOM 2.536 0.000 0.000 2.536 partial forces :FOR005: 5.ATOM 2.831 0.000 0.000 2.831 partial forces :FOR006: 6.ATOM 2.674 0.000 0.000 2.674 partial forces :FOR007: 7.ATOM 84.388 0.000 0.000 -84.388 partial forces :FOR008: 8.ATOM 84.522 0.000 0.000 -84.522 partial forces :FOR009: 9.ATOM 83.893 0.000 0.000 -83.893 partial forces :FOR010: 10.ATOM 84.986 0.000 0.000 -84.986 partial forces :FOR011: 11.ATOM 85.634 60.704 60.393 0.978 partial forces :FOR012: 12.ATOM 85.080 60.002 60.314 -0.700 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.601 partial forces :FCA002: 2.ATOM 0.000 0.000 6.925 partial forces :FCA003: 3.ATOM 0.000 0.000 2.920 partial forces :FCA004: 4.ATOM 0.000 0.000 2.536 partial forces :FCA005: 5.ATOM 0.000 0.000 2.831 partial forces :FCA006: 6.ATOM 0.000 0.000 2.674 partial forces :FCA007: 7.ATOM 0.000 0.000 -84.388 partial forces :FCA008: 8.ATOM 0.000 0.000 -84.522 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.893 partial forces :FCA010: 10.ATOM 0.000 0.000 -84.986 partial forces :FCA011: 11.ATOM 60.704 60.393 0.978 partial forces :FCA012: 12.ATOM 60.002 60.314 -0.700 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.601206105 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.925256658 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.919925799 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.536272470 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.831152636 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.673979145 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -84.387665299 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -84.522071402 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.893046687 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -84.985759126 partial forces :FGL011: 11.ATOM 60.704370124 60.392598245 0.978260921 partial forces :FGL012: 12.ATOM 60.002075623 60.314117502 -0.700323688 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10469E+00 :EFG001: EFG = 4.25268 *10**21 V / m**2 V20 TOT/SRF= 3.68293 -0.07151 V22 TOT/SRF= -0.00812 0.00014 V22M TOT/SRF= -0.05092 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.13446 -0.05092 0.00000 -2.17790 0.00000 0.00000 -0.05092 -2.11822 0.00000 0.00000 -2.07478 0.00000 0.00000 0.00000 4.25268 0.00000 0.00000 4.25268 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8531 0.0000 0.8531 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 40.5 :ETA001: ASYMM. ETA = 0.02425 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10471E+00 :EFG002: EFG = 4.81024 *10**21 V / m**2 V20 TOT/SRF= 4.16579 -0.06962 V22 TOT/SRF= 0.01899 -0.00008 V22M TOT/SRF= 0.05129 0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.38613 0.05129 0.00000 -2.35043 0.00000 0.00000 0.05129 -2.42411 0.00000 0.00000 -2.45981 0.00000 0.00000 0.00000 4.81024 0.00000 0.00000 4.81024 MAIN DIRECTIONS OF THE EFG 1.0000 -0.6961 0.0000 0.6961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.8 :ETA002: ASYMM. ETA = 0.02274 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23921E+00 :EFG003: EFG = 6.51257 *10**21 V / m**2 V20 TOT/SRF= -5.55153 -0.03580 V22 TOT/SRF= 0.00177 -0.00002 V22M TOT/SRF= 3.30739 0.02744 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20694 3.30739 0.00000 6.51257 0.00000 0.00000 3.30739 3.20341 0.00000 0.00000 -0.10221 0.00000 0.00000 0.00000 -6.41035 0.00000 0.00000 -6.41035 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9995 0.0000 0.9995 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 45.0 :ETA003: ASYMM. ETA = 0.96861 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.53828 *10**21 V / m**2 V20 TOT/SRF= -5.55917 -0.03576 V22 TOT/SRF= -0.00461 0.00002 V22M TOT/SRF= 3.32870 0.02735 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20498 3.32870 0.00000 -0.11911 0.00000 0.00000 3.32870 3.21419 0.00000 0.00000 6.53828 0.00000 0.00000 0.00000 -6.41917 0.00000 0.00000 -6.41917 MAIN DIRECTIONS OF THE EFG 1.0000 0.9986 0.0000 -0.9986 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.96356 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23909E+00 :EFG005: EFG = 6.50122 *10**21 V / m**2 V20 TOT/SRF= -5.55022 -0.03572 V22 TOT/SRF= 0.01669 0.00020 V22M TOT/SRF= -3.29676 -0.02733 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.22111 -3.29676 0.00000 6.50122 0.00000 0.00000 -3.29676 3.18773 0.00000 0.00000 -0.09237 0.00000 0.00000 0.00000 -6.40885 0.00000 0.00000 -6.40885 MAIN DIRECTIONS OF THE EFG 1.0000 0.9949 0.0000 -0.9949 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97158 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23947E+00 :EFG006: EFG = 6.54518 *10**21 V / m**2 V20 TOT/SRF= -5.56653 -0.03585 V22 TOT/SRF= -0.01941 -0.00019 V22M TOT/SRF= -3.33128 -0.02742 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19443 -3.33128 0.00000 -0.11750 0.00000 0.00000 -3.33128 3.23325 0.00000 0.00000 6.54518 0.00000 0.00000 0.00000 -6.42768 0.00000 0.00000 -6.42768 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9942 0.0000 0.9942 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.8 :ETA006: ASYMM. ETA = 0.96409 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68787E+00 :EFG007: EFG = 8.23036 *10**21 V / m**2 V20 TOT/SRF= 7.12770 0.51760 V22 TOT/SRF= 0.00022 0.00008 V22M TOT/SRF= 0.07680 0.00091 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11495 0.07680 0.00000 -4.03838 0.00000 0.00000 0.07680 -4.11540 0.00000 0.00000 -4.19198 0.00000 0.00000 0.00000 8.23036 0.00000 0.00000 8.23036 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9971 0.0000 0.9971 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01866 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68781E+00 :EFG008: EFG = 8.27080 *10**21 V / m**2 V20 TOT/SRF= 7.16273 0.51809 V22 TOT/SRF= 0.00761 0.00000 V22M TOT/SRF= 0.04537 0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12780 0.04537 0.00000 -4.08939 0.00000 0.00000 0.04537 -4.14301 0.00000 0.00000 -4.18141 0.00000 0.00000 0.00000 8.27080 0.00000 0.00000 8.27080 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8463 0.0000 0.8463 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 40.2 :ETA008: ASYMM. ETA = 0.01113 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68757E+00 :EFG009: EFG = 8.22210 *10**21 V / m**2 V20 TOT/SRF= 7.12054 0.51766 V22 TOT/SRF= -0.00140 0.00014 V22M TOT/SRF= -0.04671 -0.00076 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11244 -0.04671 0.00000 -4.15778 0.00000 0.00000 -0.04671 -4.10965 0.00000 0.00000 -4.06432 0.00000 0.00000 0.00000 8.22210 0.00000 0.00000 8.22210 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9706 0.0000 0.9706 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.1 :ETA009: ASYMM. ETA = 0.01137 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68807E+00 :EFG010: EFG = 8.27566 *10**21 V / m**2 V20 TOT/SRF= 7.16693 0.51797 V22 TOT/SRF= 0.00318 -0.00011 V22M TOT/SRF= -0.07765 -0.00098 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.13465 -0.07765 0.00000 -4.06011 0.00000 0.00000 -0.07765 -4.14101 0.00000 0.00000 -4.21555 0.00000 0.00000 0.00000 8.27566 0.00000 0.00000 8.27566 MAIN DIRECTIONS OF THE EFG 1.0000 0.9599 0.0000 -0.9599 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.8 :ETA010: ASYMM. ETA = 0.01878 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55239E+00 :EFG011: EFG = 12.70787 *10**21 V / m**2 V20 TOT/SRF= -5.91526 -0.47965 V22 TOT/SRF= 0.00183 0.00006 V22M TOT/SRF= -9.29267 -0.87284 V21 TOT/SRF= -0.08315 -0.00084 V21M TOT/SRF= -0.11473 -0.00143 3.41701 -9.29267 -0.08315 12.70787 0.00000 0.00000 -9.29267 3.41335 -0.11473 0.00000 -5.85737 0.00000 -0.08315 -0.11473 -6.83035 0.00000 0.00000 -6.85050 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1009 -0.9998 0.9999 0.1025 0.0016 -0.2034 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07815 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55250E+00 :EFG012: EFG = 12.71594 *10**21 V / m**2 V20 TOT/SRF= -5.94871 -0.48010 V22 TOT/SRF= -0.00129 -0.00006 V22M TOT/SRF= -9.28139 -0.87288 V21 TOT/SRF= 0.06115 0.00065 V21M TOT/SRF= 0.11151 0.00137 3.43320 -9.28139 0.06115 12.71594 0.00000 0.00000 -9.28139 3.43578 0.11151 0.00000 -5.83252 0.00000 0.06115 0.11151 -6.86898 0.00000 0.00000 -6.88343 MAIN DIRECTIONS OF THE EFG -0.9998 1.0000 -0.0820 1.0000 0.9994 -0.0846 0.0026 0.1665 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 134.9 :ETA012: ASYMM. ETA = 0.08265 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 25.689883275 0.000000000 0.000000000 -25.689883275 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.768854681 0.000000000 0.000000000 31.768854681 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.579445027 0.000000000 0.000000000 -91.579445027 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.145924987 0.000000000 0.000000000 -84.145924987 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 92.116927702 0.000000000 0.000000000 -92.116927702 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.903663605 0.000000000 0.000000000 -84.903663605 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 350.212765894 0.000000000 0.000000000 -350.212765894 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 351.097520963 0.000000000 0.000000000 -351.097520963 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 349.696594289 0.000000000 0.000000000 -349.696594289 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 351.613350001 0.000000000 0.000000000 -351.613350001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 340.673883069 241.113089250 240.655821796 2.819261123 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.443181425 239.788720706 240.245478508 -2.269998884 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1260612E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1260612E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1261649E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1261649E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4542357E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4542357E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4547709E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4547709E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4541009E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4541009E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4547955E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4547955E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8312740E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8312740E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8281780E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8281780E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8305042E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8305042E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8291790E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8291790E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1458387E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1458387E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1459397E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1459397E-02 :DEN : DENSITY INTEGRAL = -154607.75031677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62174 0.62174 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01780 -1.01796 :VZERO:v0,v0c,v0x 0.16713 0.62174 -0.45461 v5,v5c,v5x 0.16713 0.62174 -0.45461 :VZERY:v0,v0c,v0x -1.94251 -1.01780 -0.92471 v5,v5c,v5x -1.94266 -1.01796 -0.92470 :VZERX:v0,v0c,v0x -0.06896 0.52200 -0.59096 v5,v5c,v5x -0.06896 0.52200 -0.59096 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6825 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 153 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.707 3 4 146 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6825 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9932 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.6124 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 177 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 162 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 173 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9934 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9929 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 166 LOCAL ORBITAL :E1_0006: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 178 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 194 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6799 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 197 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6794 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7702 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 194 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7700 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 193 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984172 -6.2984145 -6.2984143 -6.2984119 -6.2981157 :EIG00006: -6.2981156 -6.2981142 -6.2981141 -3.6851311 -3.6851244 :EIG00011: -3.6851142 -3.6851128 -3.6850990 -3.6850954 -3.6850766 :EIG00016: -3.6850708 -3.6850290 -3.6850220 -3.6850194 -3.6850097 :EIG00021: -3.6850040 -3.6849964 -3.6849914 -3.6849867 -3.6849832 :EIG00026: -3.6849826 -3.6849776 -3.6849567 -3.6848386 -3.6848360 :EIG00031: -3.6848279 -3.6847987 -3.6783290 -3.6783259 -3.6783227 :EIG00036: -3.6783131 -3.6782566 -3.6782501 -3.6782491 -3.6782453 :EIG00041: -3.6769971 -3.6769889 -3.6769870 -3.6769829 -3.6769815 :EIG00046: -3.6769746 -3.6769694 -3.6769538 -3.6769280 -3.6769208 :EIG00051: -3.6769176 -3.6769046 -3.6769035 -3.6768963 -3.6768960 :EIG00056: -3.6768929 -3.6680073 -3.6680062 -3.6680032 -3.6679954 :EIG00061: -3.6679883 -3.6679767 -3.6679585 -3.6679375 -3.1244205 :EIG00066: -3.1244202 -3.1243977 -3.1243962 -3.1243566 -3.1243533 :EIG00071: -3.1243326 -3.1243302 -3.1230689 -3.1230467 -3.1230364 :EIG00076: -3.1230224 -3.1230006 -3.1229765 -3.1229705 -3.1229576 :EIG00081: -3.1186116 -3.1186024 -3.1185988 -3.1185722 -3.1181856 :EIG00086: -3.1181854 -3.1181828 -3.1181581 -1.9415451 -1.9412934 :EIG00091: -1.9408753 -1.9405075 -1.9377127 -1.9373561 -1.9369867 :EIG00096: -1.9368595 -1.9367399 -1.9367281 -1.9366625 -1.9365363 :EIG00101: -1.9358297 -1.9358282 -1.9358198 -1.9358195 -0.8931832 :EIG00106: -0.8923839 -0.8912698 -0.8904987 -0.8340864 -0.8340827 :EIG00111: -0.8339883 -0.8339854 -0.8016447 -0.8016062 -0.8015218 :EIG00116: -0.8014319 -0.8005942 -0.8005803 -0.8004344 -0.8004312 :EIG00121: -0.7471166 -0.7459227 -0.7415935 -0.7413036 -0.7412577 :EIG00126: -0.7392127 -0.7392091 -0.7339623 -0.7250523 -0.7229195 :EIG00131: -0.7229027 -0.7219848 -0.7204958 -0.7204796 -0.7196237 :EIG00136: -0.7195062 -0.6441703 -0.6441688 -0.6416467 -0.6416272 :EIG00141: -0.6372137 -0.6371760 -0.6321950 -0.6321806 -0.6277579 :EIG00146: -0.6277527 -0.6257850 -0.6257788 -0.6236342 -0.6236126 :EIG00151: -0.6223236 -0.6222798 -0.6200211 -0.6199035 -0.6176461 :EIG00156: -0.6174515 -0.6144167 -0.6141635 -0.6140658 -0.6118678 :EIG00161: -0.6090278 -0.6078369 -0.6042085 -0.6023267 -0.6016763 :EIG00166: -0.6013627 -0.6013050 -0.6010750 -0.6002580 -0.5980489 :EIG00171: -0.5979506 -0.5969458 -0.5964315 -0.5960403 -0.5960222 :EIG00176: -0.5947500 -0.5919825 -0.5919501 -0.5896393 -0.5895942 :EIG00181: -0.5799541 -0.5747747 -0.5740015 -0.5731290 -0.0333376 :EIG00186: -0.0333265 -0.0332857 -0.0332674 -0.0286631 -0.0286497 :EIG00191: -0.0286089 -0.0285974 0.0583858 0.0583928 0.0597052 :EIG00196: 0.0597055 0.1404303 0.1404495 0.1413102 0.1413743 :EIG00201: 0.1431721 0.1432268 0.1442109 0.1442215 0.1613468 :EIG00206: 0.1617826 0.1638681 0.1663626 0.1693671 0.1693686 :EIG00211: 0.1727268 0.1727280 0.1872038 0.1874076 0.1879598 :EIG00216: 0.1885612 0.1917734 0.1921258 0.1926230 0.1930022 :EIG00221: 0.2249416 0.2340893 0.2448300 0.2496416 0.2687254 :EIG00226: 0.2688070 0.2692831 0.2693154 0.2697441 0.2701876 :EIG00231: 0.2707078 0.2724350 0.3100416 0.3103421 0.3174073 :EIG00236: 0.3184912 0.3318359 0.3318899 0.3333752 0.3341689 :EIG00241: 0.3356029 0.3357022 0.3365168 0.3378141 0.3379137 :EIG00246: 0.3385651 0.3394323 0.3436255 0.3445916 0.3461332 :EIG00251: 0.3468950 0.3474797 0.3539681 0.3601166 0.3602401 :EIG00256: 0.3630925 0.3643338 0.3686160 0.3718746 0.3723506 :EIG00261: 0.3734937 0.3756634 0.3794911 0.3814851 0.3816231 :EIG00266: 0.3844805 0.3861622 0.3907148 0.3927775 0.3935669 :EIG00271: 0.3954090 0.3958336 0.3961572 0.3977942 0.3990042 :EIG00276: 0.3994746 0.3996624 0.3998314 0.4021804 0.4027469 :EIG00281: 0.4082240 0.4083245 0.4148376 0.4148513 0.4812360 :EIG00286: 0.4812712 0.4874430 0.4876268 0.4960571 0.4962549 :EIG00291: 0.5011051 0.5013024 0.5017575 0.5017728 0.5021705 :EIG00296: 0.5022396 0.5774142 0.5777142 0.5780737 0.5784677 :EIG00301: 0.5793125 0.5802055 0.5803736 0.5805572 0.6606129 :EIG00306: 0.6606273 0.6614150 0.6615455 0.6856077 0.6904363 :EIG00311: 0.6931817 0.6933461 0.7648037 0.7679806 0.7720668 :EIG00316: 0.7778475 0.7835055 0.7837199 0.7874806 0.7901771 :EIG00321: 0.7908922 0.7971830 0.8001044 0.8155699 0.8407769 :EIG00326: 0.8408104 0.8562031 0.8562656 0.8809245 0.8809973 :EIG00331: 0.8844124 0.8969511 0.9019680 0.9027439 0.9042301 :EIG00336: 0.9127955 0.9202712 0.9229621 0.9404585 0.9583142 :EIG00341: 0.9674485 0.9676093 0.9676246 0.9678227 0.9693961 :EIG00346: 0.9695915 0.9700622 0.9705273 0.9852730 1.0017630 :EIG00351: 1.0032046 1.0046993 1.0061057 1.0065474 1.0159977 :EIG00356: 1.0166005 1.0170801 1.0171060 1.0220921 1.0223302 :EIG00361: 1.0223436 1.0224177 1.0276216 1.0306510 1.0322329 :EIG00366: 1.0399321 1.0470756 1.0534170 1.0562090 1.0563390 :EIG00371: 1.0772617 1.0778327 1.0921428 1.1005075 1.1099521 :EIG00376: 1.1156858 1.1237489 1.1249960 1.1419495 1.1463369 :EIG00381: 1.1464006 1.1487221 1.1494296 1.1519677 1.1596430 :EIG00386: 1.1717095 1.1722743 1.1742711 1.1751011 1.1755867 :EIG00391: 1.1766818 1.1769748 1.1776385 1.1786220 1.1788603 :EIG00396: 1.1806383 1.1892521 1.1894403 1.1900616 1.1929970 :EIG00401: 1.1930455 1.1934297 1.1938234 1.1947090 1.2014366 :EIG00406: 1.2080856 1.2136595 1.2160603 1.2441574 1.2448816 :EIG00411: 1.2769217 1.2790618 1.2817930 1.2853915 1.2874240 :EIG00416: 1.2956642 1.2985848 1.3107104 1.3245192 1.3274713 :EIG00421: 1.3351659 1.3385480 1.3408132 1.3417632 1.3446782 :EIG00426: 1.3593116 1.3603763 1.3905615 1.4081869 1.4082429 :EIG00431: 1.4083503 1.4083554 1.4231903 1.4233092 1.4416439 :EIG00436: 1.4433024 1.4617590 1.4654478 1.4661083 1.4716066 :EIG00441: 1.4720690 1.4735092 1.4875608 1.4931639 1.4951435 :EIG00446: 1.4980049 1.4998017 1.5147444 1.5293138 1.5357893 :EIG00451: 1.5384670 1.5442331 1.5583235 1.5607388 1.5622434 :EIG00456: 1.5630196 1.5632036 1.5676968 1.5692564 1.5699731 :EIG00461: 1.5726781 1.5732966 1.5751151 1.5752192 1.5948504 :EIG00466: 1.5969498 1.6148417 1.6198148 1.6238593 1.6362426 :EIG00471: 1.6505835 1.6509311 1.6606353 1.6712030 1.6771574 :EIG00476: 1.6826834 1.6831964 1.6861058 1.6878034 1.7016239 :EIG00481: 1.7133867 1.7191142 1.7274890 1.7491800 1.7717307 :EIG00486: 1.7745421 1.8006142 1.8009055 1.8044438 1.8056374 :EIG00491: 1.8213794 1.8229597 1.8286223 1.8318970 1.8320534 :EIG00496: 1.8515477 1.8568365 1.8579904 1.8690536 1.8795082 :EIG00501: 1.8950792 1.9016621 1.9023936 1.9077178 1.9112282 :EIG00506: 1.9114587 1.9257930 1.9407526 1.9441113 1.9470228 :EIG00511: 1.9487611 1.9499991 1.9606798 1.9617507 1.9725722 :EIG00516: 1.9787736 1.9801369 1.9825114 1.9867133 1.9964664 :EIG00521: 2.0051357 2.0114053 2.0120572 2.0122496 2.0187873 :EIG00526: 2.0190000 2.0231705 2.0277278 2.0297353 2.0308686 :EIG00531: 2.0336694 2.0361636 2.0400143 2.0410547 2.0412309 :EIG00536: 2.0443288 2.0476984 2.0506576 2.0555226 2.0589396 :EIG00541: 2.0606467 2.0697671 2.0775269 2.0784037 2.0852671 :EIG00546: 2.0868423 2.0899314 2.0931898 2.0974014 2.0993208 :EIG00551: 2.1021653 2.1032161 2.1036042 2.1107053 2.1111977 :EIG00556: 2.1149115 2.1155964 2.1164316 2.1165728 2.1265021 :EIG00561: 2.1277029 2.1292777 2.1299375 2.1414357 2.1427196 :EIG00566: 2.1448677 2.1486968 2.1554714 2.1646666 2.1708671 :EIG00571: 2.1737261 2.1817379 2.1957026 2.1972602 2.2056729 :EIG00576: 2.2272253 2.2536717 2.2556608 2.2622073 2.2649688 :EIG00581: 2.2652434 2.2715781 2.2730498 2.2765650 2.2785276 :EIG00586: 2.2787085 2.2797353 2.2951486 2.2960858 2.2981447 :EIG00591: 2.2982871 2.3057127 2.3073906 2.3120702 2.3130929 :EIG00596: 2.3167818 2.3172709 2.3178785 2.3322462 2.3348364 :EIG00601: 2.3431311 2.3484714 2.3493673 2.3508565 2.3570942 :EIG00606: 2.3577292 2.3592562 2.3615218 2.3617535 2.3631251 :EIG00611: 2.3685220 2.3732661 2.3798496 2.3813068 2.3886720 :EIG00616: 2.3923708 2.3996362 2.3998008 2.4006208 2.4025813 :EIG00621: 2.4066718 2.4125466 2.4135347 2.4152822 2.4172145 :EIG00626: 2.4186806 2.4233641 2.4234578 2.4367673 2.4367885 :EIG00631: 2.4403963 2.4420101 2.4460592 2.4468616 2.4599465 :EIG00636: 2.4629678 2.4639180 2.4642773 2.4729676 2.4754894 :EIG00641: 2.4770274 2.4796847 2.4816666 2.4861223 2.4889337 :EIG00646: 2.4890130 2.4958029 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984172 -6.2984172 -6.2984145 -6.2984145 -6.2984143 -6.2984143 -6.2984119 -6.2984119 -6.2981157 -6.2981157 -6.2981156 -6.2981156 -6.2981142 -6.2981142 -6.2981141 -6.2981141 -3.8133613 -3.8133613 -3.8133474 -3.8133474 -3.8133398 -3.8133398 -3.8133112 -3.8133112 -3.8132086 -3.8132086 -3.8132058 -3.8132058 -3.8132021 -3.8132021 -3.8131882 -3.8131882 -3.8131788 -3.8131788 -3.8131741 -3.8131741 -3.8131658 -3.8131658 -3.8131597 -3.8131597 -3.8130269 -3.8130269 -3.8130232 -3.8130232 -3.8130219 -3.8130219 -3.8130162 -3.8130162 -3.8043246 -3.8043246 -3.8043148 -3.8043148 -3.8043101 -3.8043101 -3.8042977 -3.8042977 -3.8042863 -3.8042863 -3.8042828 -3.8042828 -3.8042806 -3.8042806 -3.8042648 -3.8042648 -3.7062213 -3.7062213 -3.7060633 -3.7060632 -3.7059417 -3.7059416 -3.7059191 -3.7059190 -3.7051983 -3.7051983 -3.7050767 -3.7050766 -3.7050726 -3.7050726 -3.7049106 -3.7049105 -3.5866456 -3.5866456 -3.5866249 -3.5866249 -3.5866103 -3.5866103 -3.5865900 -3.5865900 -3.5865570 -3.5865570 -3.5865476 -3.5865476 -3.5865451 -3.5865451 -3.5865407 -3.5865407 -3.5825660 -3.5825660 -3.5825560 -3.5825560 -3.5825535 -3.5825535 -3.5825283 -3.5825283 -3.5824526 -3.5824526 -3.5824484 -3.5824484 -3.5824474 -3.5824474 -3.5824333 -3.5824333 -3.5814276 -3.5814276 -3.5814236 -3.5814236 -3.5814172 -3.5814172 -3.5814073 -3.5814073 -3.5812858 -3.5812858 -3.5812809 -3.5812809 -3.5812778 -3.5812778 -3.5812679 -3.5812679 -3.5738240 -3.5738240 -3.5738128 -3.5738128 -3.5738080 -3.5738080 -3.5738014 -3.5738014 -3.5737977 -3.5737977 -3.5737940 -3.5737940 -3.5737877 -3.5737877 -3.5737671 -3.5737671 -2.8440701 -2.8440701 -2.8440140 -2.8440140 -2.8439819 -2.8439819 -2.8439226 -2.8439226 -2.8414816 -2.8414816 -2.8414393 -2.8414393 -2.8414301 -2.8414301 -2.8414189 -2.8414189 -2.8387329 -2.8387329 -2.8386635 -2.8386634 -2.8386308 -2.8386308 -2.8386067 -2.8386066 -2.8383413 -2.8383413 -2.8383094 -2.8383094 -2.8382658 -2.8382658 -2.8382503 -2.8382503 -1.9415448 -1.9415448 -1.9412921 -1.9412921 -1.9408722 -1.9408722 -1.9405024 -1.9405024 -1.9377123 -1.9377123 -1.9373539 -1.9373539 -1.9369839 -1.9369839 -1.9368579 -1.9368579 -1.9367398 -1.9367398 -1.9367280 -1.9367280 -1.9366615 -1.9366615 -1.9365333 -1.9365333 -1.9358297 -1.9358297 -1.9358282 -1.9358282 -1.9358198 -1.9358198 -1.9358195 -1.9358195 -0.8936173 -0.8936173 -0.8928191 -0.8928191 -0.8917104 -0.8917104 -0.8909460 -0.8909460 -0.8347597 -0.8347597 -0.8347567 -0.8347567 -0.8346566 -0.8346566 -0.8346551 -0.8346551 -0.8044131 -0.8044131 -0.8043936 -0.8043936 -0.8043536 -0.8043536 -0.8043103 -0.8043103 -0.7980895 -0.7980895 -0.7980610 -0.7980610 -0.7980406 -0.7980406 -0.7980287 -0.7980287 -0.7486850 -0.7486850 -0.7476773 -0.7476773 -0.7434737 -0.7434737 -0.7422853 -0.7422853 -0.7422694 -0.7422694 -0.7402985 -0.7402985 -0.7402810 -0.7402810 -0.7360227 -0.7360227 -0.7259672 -0.7259672 -0.7245685 -0.7245685 -0.7245471 -0.7245471 -0.7237656 -0.7237656 -0.7224841 -0.7224841 -0.7224361 -0.7224361 -0.7207342 -0.7207342 -0.7205255 -0.7205255 -0.6760468 -0.6760468 -0.6760422 -0.6760422 -0.6743071 -0.6743071 -0.6742540 -0.6742540 -0.6639636 -0.6639636 -0.6636027 -0.6636027 -0.6628412 -0.6628412 -0.6615028 -0.6615028 -0.6593969 -0.6593969 -0.6589537 -0.6589537 -0.6573046 -0.6573046 -0.6568813 -0.6568813 -0.6551941 -0.6551941 -0.6550959 -0.6550959 -0.6545804 -0.6545804 -0.6544255 -0.6544255 -0.6110119 -0.6110119 -0.6110088 -0.6110088 -0.6108771 -0.6108771 -0.6108745 -0.6108745 -0.5946329 -0.5946329 -0.5945039 -0.5945039 -0.5939871 -0.5939870 -0.5935845 -0.5935845 -0.5924453 -0.5924453 -0.5917221 -0.5917221 -0.5915646 -0.5915646 -0.5902194 -0.5902194 -0.5852211 -0.5852211 -0.5846860 -0.5846860 -0.5844652 -0.5844652 -0.5835421 -0.5835421 -0.5823274 -0.5823274 -0.5814002 -0.5814002 -0.5796006 -0.5796006 -0.5786000 -0.5786000 -0.5779653 -0.5779653 -0.5774114 -0.5774114 -0.5758742 -0.5758742 -0.5751202 -0.5751202 -0.5724857 -0.5724857 -0.5724014 -0.5724014 -0.5716809 -0.5716809 -0.5715411 -0.5715411 -0.5646385 -0.5646385 -0.5593179 -0.5593179 -0.5573541 -0.5573541 -0.5572404 -0.5572404 -0.0346367 -0.0346367 -0.0346263 -0.0346263 -0.0345646 -0.0345646 -0.0345504 -0.0345504 -0.0313469 -0.0313469 -0.0313343 -0.0313343 -0.0312738 -0.0312738 -0.0312622 -0.0312622 0.0589303 0.0589303 0.0589380 0.0589380 0.0603043 0.0603043 0.0603059 0.0603059 0.1326977 0.1326977 0.1326991 0.1326991 0.1329638 0.1329638 0.1329815 0.1329815 0.1462180 0.1462180 0.1462774 0.1462774 0.1464394 0.1464394 0.1464951 0.1464951 0.1580061 0.1580061 0.1583256 0.1583256 0.1600973 0.1600973 0.1622140 0.1622140 0.1725710 0.1725710 0.1728222 0.1728222 0.1734393 0.1734393 0.1739175 0.1739175 0.1748462 0.1748462 0.1755306 0.1755306 0.1758188 0.1758188 0.1758522 0.1758522 0.2055992 0.2055992 0.2059177 0.2059177 0.2064751 0.2064751 0.2069678 0.2069678 0.2285274 0.2285274 0.2366259 0.2366259 0.2455271 0.2455271 0.2490606 0.2490606 0.2603333 0.2603334 0.2607749 0.2607749 0.2628835 0.2628835 0.2650283 0.2650283 0.2731077 0.2731077 0.2733961 0.2733961 0.2740633 0.2740633 0.2743396 0.2743396 0.3098578 0.3098578 0.3101898 0.3101898 0.3169558 0.3169558 0.3181119 0.3181120 0.3313094 0.3313094 0.3317639 0.3317640 0.3333729 0.3333729 0.3338654 0.3338654 0.3338962 0.3338962 0.3344420 0.3344421 0.3357465 0.3357466 0.3369901 0.3369901 0.3388154 0.3388154 0.3394749 0.3394749 0.3401521 0.3401521 0.3442442 0.3442442 0.3447970 0.3447970 0.3455971 0.3455971 0.3465585 0.3465585 0.3474966 0.3474966 0.3542370 0.3542370 0.3583488 0.3583488 0.3586788 0.3586788 0.3615719 0.3615719 0.3626675 0.3626675 0.3691283 0.3691283 0.3720131 0.3720131 0.3724149 0.3724149 0.3734731 0.3734731 0.3757038 0.3757038 0.3779614 0.3779614 0.3799553 0.3799553 0.3807718 0.3807718 0.3842594 0.3842594 0.3847198 0.3847198 0.3906449 0.3906450 0.3920970 0.3920970 0.3925699 0.3925699 0.3947278 0.3947278 0.3950031 0.3950031 0.3969813 0.3969813 0.3970785 0.3970785 0.3989847 0.3989847 0.3999440 0.3999440 0.4001698 0.4001698 0.4010268 0.4010268 0.4021660 0.4021660 0.4037695 0.4037695 0.4081934 0.4081934 0.4083693 0.4083693 0.4147970 0.4147970 0.4149100 0.4149100 0.4707354 0.4707354 0.4771362 0.4771362 0.4848262 0.4848262 0.4885685 0.4885685 0.4903531 0.4903531 0.4939374 0.4939374 0.4985257 0.4985257 0.5007036 0.5007036 0.5085527 0.5085527 0.5094212 0.5094212 0.5125510 0.5125510 0.5159956 0.5159956 0.5613919 0.5613919 0.5620121 0.5620121 0.5626055 0.5626055 0.5627962 0.5627962 0.5922844 0.5922844 0.5929467 0.5929467 0.5934722 0.5934722 0.5935388 0.5935388 0.6645320 0.6645320 0.6645775 0.6645775 0.6653147 0.6653147 0.6653360 0.6653360 0.6900607 0.6900607 0.6952029 0.6952030 0.6982312 0.6982312 0.6985308 0.6985308 0.7648076 0.7648076 0.7683479 0.7683479 0.7720852 0.7720852 0.7780117 0.7780117 0.7840148 0.7840148 0.7865023 0.7865023 0.7918380 0.7918380 0.7945573 0.7945573 0.7950133 0.7950133 0.7972425 0.7972425 0.8015215 0.8015215 0.8156149 0.8156150 0.8408344 0.8408344 0.8408847 0.8408847 0.8563364 0.8563364 0.8564132 0.8564132 0.8810959 0.8810959 0.8811879 0.8811879 0.8844035 0.8844035 0.8968833 0.8968834 0.9021681 0.9021681 0.9029556 0.9029556 0.9042373 0.9042374 0.9127656 0.9127656 0.9202803 0.9202803 0.9229473 0.9229473 0.9404705 0.9404705 0.9583328 0.9583328 0.9674270 0.9674270 0.9676000 0.9676000 0.9676620 0.9676620 0.9678130 0.9678130 0.9732615 0.9732615 0.9734918 0.9734918 0.9739768 0.9739768 0.9744329 0.9744329 0.9852911 0.9852911 1.0017292 1.0017292 1.0032174 1.0032174 1.0045966 1.0045966 1.0059469 1.0059469 1.0065193 1.0065193 1.0159400 1.0159400 1.0160598 1.0160598 1.0173750 1.0173750 1.0182753 1.0182753 1.0222119 1.0222119 1.0223846 1.0223846 1.0226256 1.0226256 1.0226913 1.0226913 1.0277633 1.0277633 1.0307355 1.0307355 1.0324551 1.0324551 1.0401403 1.0401403 1.0473667 1.0473667 1.0535766 1.0535766 1.0563297 1.0563297 1.0565032 1.0565032 1.0772603 1.0772603 1.0779241 1.0779241 1.0921341 1.0921341 1.1004995 1.1004995 1.1099196 1.1099196 1.1156054 1.1156054 1.1229173 1.1229173 1.1257940 1.1257940 1.1420731 1.1420731 1.1461274 1.1461274 1.1462728 1.1462728 1.1489042 1.1489042 1.1496554 1.1496554 1.1524159 1.1524159 1.1598698 1.1598698 1.1717505 1.1717505 1.1722490 1.1722490 1.1743292 1.1743292 1.1747895 1.1747895 1.1758227 1.1758227 1.1768405 1.1768405 1.1768833 1.1768834 1.1777828 1.1777828 1.1787761 1.1787761 1.1789595 1.1789595 1.1806878 1.1806878 1.1890786 1.1890786 1.1894048 1.1894048 1.1900706 1.1900706 1.1928184 1.1928185 1.1931680 1.1931680 1.1934711 1.1934711 1.1938846 1.1938846 1.1949184 1.1949184 1.2014371 1.2014371 1.2083672 1.2083672 1.2135207 1.2135207 1.2164121 1.2164121 1.2441030 1.2441030 1.2450165 1.2450165 1.2769155 1.2769155 1.2790709 1.2790709 1.2817720 1.2817720 1.2854032 1.2854032 1.2873968 1.2873968 1.2956840 1.2956840 1.2986066 1.2986066 1.3107245 1.3107245 1.3244935 1.3244935 1.3274050 1.3274050 1.3352097 1.3352098 1.3385172 1.3385172 1.3408376 1.3408376 1.3417839 1.3417839 1.3446972 1.3446972 1.3592907 1.3592907 1.3603764 1.3603764 1.3905778 1.3905778 1.4082315 1.4082315 1.4082449 1.4082449 1.4083885 1.4083885 1.4084052 1.4084052 1.4222285 1.4222285 1.4223240 1.4223240 1.4401332 1.4401332 1.4426617 1.4426617 1.4604043 1.4604043 1.4656284 1.4656284 1.4665766 1.4665766 1.4700013 1.4700013 1.4713725 1.4713725 1.4721518 1.4721518 1.4825887 1.4825887 1.4877792 1.4877792 1.4938710 1.4938710 1.4948374 1.4948374 1.4968304 1.4968304 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231776 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.042514.0399 1.0272 1.0272 1.0246 0.6741 1.2462 0.7313 1.2695 1.2698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0320 -6.1717 5.8428 -3.1098 0.2326 -0.3398 14.0002 -3.6775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1357 0.1959 0.1311 0.2128 4.8099 0.4248 0.0397 0.2537 QXX QXY QYY QZZ UP TO R :VZZ001: -2.33425 0.00853 -2.37033 4.70459 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.231627 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.042314.0399 1.0271 1.0271 1.0246 0.6742 1.2457 0.7310 1.2699 1.2699 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0320 -6.1718 5.8427 -3.1099 0.2326 -0.3399 14.0002 -3.6775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1357 0.1957 0.1311 0.2123 4.8098 0.4247 0.0397 0.2538 QXX QXY QYY QZZ UP TO R :VZZ002: -2.26997 -0.00822 -2.25521 4.52519 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537822 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7791 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9186 -1.9328 5.2498 -0.6198 0.0104 -0.4425 0.0016 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0334 0.2902 0.1582 0.2967 0.1503 0.2784 0.0127 0.2827 QXX QXY QYY QZZ UP TO R :VZZ003: 3.19902 3.28310 3.19023 -6.38924 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538124 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7792 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9185 -1.9326 5.2499 -0.6196 0.0103 -0.4448 0.0016 -0.5926 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0333 0.2939 0.1582 0.2961 0.1508 0.2795 0.0126 0.2820 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18835 3.31013 3.20564 -6.39398 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537852 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9186 -1.9329 5.2496 -0.6200 0.0103 -0.4445 0.0016 -0.5914 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0334 0.2900 0.1584 0.2963 0.1503 0.2785 0.0127 0.2827 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20774 -3.27999 3.17725 -6.38499 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538125 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7792 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9185 -1.9325 5.2498 -0.6196 0.0103 -0.4436 0.0016 -0.5900 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0333 0.2940 0.1583 0.2964 0.1507 0.2797 0.0126 0.2818 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18318 -3.31182 3.21576 -6.39894 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568652 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6973 3.8528 0.0140 0.0034 1.3348 1.3348 1.2090 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6688 -0.7115 0.1592 -0.1374 0.0029 -1.1303 0.0007 -1.5338 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0285 0.2174 3.6936 0.2575 0.0111 0.3779 0.0027 0.3903 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80890 0.07756 -3.80673 7.61563 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.569187 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8534 0.0140 0.0034 1.3353 1.3354 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6690 -0.7114 0.1731 -0.1286 0.0029 -1.1287 0.0007 -1.5360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0283 0.2179 3.6803 0.2586 0.0111 0.3784 0.0027 0.3904 QXX QXY QYY QZZ UP TO R :VZZ008: -3.83159 0.04551 -3.84056 7.67216 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.569110 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8532 0.0140 0.0034 1.3350 1.3350 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6689 -0.7117 0.1582 -0.1382 0.0029 -1.1306 0.0007 -1.5327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0285 0.2171 3.6950 0.2574 0.0111 0.3779 0.0027 0.3902 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80972 -0.04689 -3.81331 7.62303 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568754 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8530 0.0140 0.0034 1.3351 1.3352 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6690 -0.7112 0.1719 -0.1291 0.0029 -1.1297 0.0007 -1.5365 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0283 0.2187 3.6810 0.2586 0.0111 0.3785 0.0027 0.3905 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82731 -0.07898 -3.83477 7.66208 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697165 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9512 0.0380 0.0097 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6576 -0.8116 0.2220 -0.1693 0.0063 -1.6471 0.0018 -2.1710 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0368 0.2615 3.7292 0.2742 0.0317 0.4276 0.0079 0.3975 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13054 -8.36119 3.13407 -6.26461 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.696814 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9509 0.0380 0.0097 1.3125 1.3126 1.4040 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6576 -0.8114 0.2208 -0.1700 0.0063 -1.6459 0.0018 -2.1698 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0368 0.2605 3.7301 0.2740 0.0317 0.4276 0.0079 0.3973 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13002 -8.36054 3.12507 -6.25509 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 599.999071 :SUM : SUM OF EIGENVALUES = -765.983041093 :XSUM : SUM OF EIGENVALUES = -766.582366555 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1261332051 Phidc= 93.8267647664 Eimp-TrlogGimp= -42.9050655797 Tr(Sigma*G)/2-Phidc= -50.7006315614 = 17.5247821148 sum_i Sigma_oo(i)*n(i)/2= 43.3668589375 *n/2= 44.0829385808 :EORB -29.8114241141 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 20.064479891 0.000000000 0.000000000 20.064479891 :1S 001: 1S -5586.651098421 Ry :2S 001: 2S -975.842594927 Ry :2PP001: 2P* -934.623084153 Ry :2P 001: 2P -814.978406101 Ry :3S 001: 3S -227.561928216 Ry :3PP001: 3P* -209.124257566 Ry :3P 001: 3P -182.924821615 Ry :3DD001: 3D* -152.196589788 Ry :3D 001: 3D -146.535872336 Ry :4S 001: 4S -47.857489682 Ry :4PP001: 4P* -40.081300665 Ry :4P 001: 4P -33.884845364 Ry :4DD001: 4D* -21.153322576 Ry :4D 001: 4D -20.003173142 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.758564868 0.000000000 0.000000000 -24.758564868 :1S 002: 1S -5586.651104306 Ry :2S 002: 2S -975.842596534 Ry :2PP002: 2P* -934.623086185 Ry :2P 002: 2P -814.978407795 Ry :3S 002: 3S -227.561929220 Ry :3PP002: 3P* -209.124258724 Ry :3P 002: 3P -182.924822476 Ry :3DD002: 3D* -152.196590759 Ry :3D 002: 3D -146.535873258 Ry :4S 002: 4S -47.857483331 Ry :4PP002: 4P* -40.081294172 Ry :4P 002: 4P -33.884837695 Ry :4DD002: 4D* -21.153314466 Ry :4D 002: 4D -20.003164654 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.472452951 0.000000000 0.000000000 94.472452951 :1S 003: 1S -1169.831986635 Ry :2S 003: 2S -157.442625234 Ry :2PP003: 2P* -143.180891532 Ry :2P 003: 2P -138.152881253 Ry :3S 003: 3S -23.441475079 Ry :3PP003: 3P* -18.262696483 Ry :3P 003: 3P -17.491933113 Ry :3DD003: 3D* -8.405089678 Ry :3D 003: 3D -8.270595464 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.684540593 0.000000000 0.000000000 86.684540593 :1S 004: 1S -1169.831794264 Ry :2S 004: 2S -157.442418545 Ry :2PP004: 2P* -143.180686051 Ry :2P 004: 2P -138.152675526 Ry :3S 004: 3S -23.441267871 Ry :3PP004: 3P* -18.262489075 Ry :3P 004: 3P -17.491725581 Ry :3DD004: 3D* -8.404880918 Ry :3D 004: 3D -8.270386658 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.969978821 0.000000000 0.000000000 94.969978821 :1S 005: 1S -1169.832116134 Ry :2S 005: 2S -157.442753993 Ry :2PP005: 2P* -143.181020389 Ry :2P 005: 2P -138.153010092 Ry :3S 005: 3S -23.441602614 Ry :3PP005: 3P* -18.262824003 Ry :3P 005: 3P -17.492060586 Ry :3DD005: 3D* -8.405217115 Ry :3D 005: 3D -8.270722883 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 87.566292371 0.000000000 0.000000000 87.566292371 :1S 006: 1S -1169.831715286 Ry :2S 006: 2S -157.442340792 Ry :2PP006: 2P* -143.180608176 Ry :2P 006: 2P -138.152597675 Ry :3S 006: 3S -23.441191064 Ry :3PP006: 3P* -18.262412292 Ry :3P 006: 3P -17.491648842 Ry :3DD006: 3D* -8.404804276 Ry :3D 006: 3D -8.270310033 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.937879757 0.000000000 0.000000000 265.937879757 :1S 007: 1S -36.591394736 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.668270845 0.000000000 0.000000000 266.668270845 :1S 008: 1S -36.591402839 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.887911592 0.000000000 0.000000000 265.887911592 :1S 009: 1S -36.591624982 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.722135534 0.000000000 0.000000000 266.722135534 :1S 010: 1S -36.591213514 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 255.155883285 -180.492684771 -180.342430483 -1.877041982 :1S 011: 1S -36.637828202 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.386775398 -179.800725315 -179.949993102 1.526648552 :1S 012: 1S -36.637710642 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.703377 0.000000 5496469.027965 5504166.731343 :RTO002: 2 7697.665275 0.000000 5496469.038435 5504166.703710 :RTO003: 3 163.937657 0.000000 72195.838388 72359.776045 :RTO004: 4 163.917981 0.000000 72195.839063 72359.757044 :RTO005: 5 163.938026 0.000000 72195.838478 72359.776504 :RTO006: 6 163.917488 0.000000 72195.838960 72359.756448 :RTO007: 7 15.118569 0.000000 304.084639 319.203208 :RTO008: 8 15.117704 0.000000 304.084628 319.202331 :RTO009: 9 15.119007 0.000000 304.084536 319.203543 :RTO010: 10 15.117411 0.000000 304.084722 319.202132 :RTO011: 11 14.964554 0.000000 304.064768 319.029322 :RTO012: 12 14.964116 0.000000 304.064851 319.028967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2831350 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2317626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2316136 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376489 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379513 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376791 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379522 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5686522 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5691869 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5691102 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5687544 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971647 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6968143 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.99621 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2764956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335695 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2337229 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376825 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378887 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376439 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379152 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688916 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689367 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688528 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689678 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6966658 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6967364 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017733 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019228 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000469 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000523 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000356 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000509 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0002053 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0002678 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0002708 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001831 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0010853 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0012809 :DIS : CHARGE DISTANCE ( 0.0019228 for atom 2 spin 1) 0.0006815 :BIG check (qbig,qrms,qtot) 0.641D-03 0.674D-03 0.682D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.46177 DISTAN 2.866E-02 % :CHARG: CLM CHARGE /ATOM 70.45964 DISTAN 1.567E-03 % Step History 1 3.5000E-02 1.0158E+00 1.0000E+00 5.0000E-01 2 1.7500E-02 9.0588E-01 1.0000E+00 1.0000E+00 3 1.8213E-02 9.8849E-01 9.9916E-01 1.0000E+00 4 1.8686E-02 1.0000E+00 9.5946E-01 1.0000E+00 :INFO : Number of Memory Steps 4 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 7.292437E-02 0.000000E+00 4.394408E-02 3.823951E+00 3.887640E+00 0.000000E+00 2 5.437534E-03 0.000000E+00 5.439875E-03 8.676258E-04 1.188478E-01 0.000000E+00 3 6.410028E-04 0.000000E+00 1.583858E-02 1.047332E-01 7.148270E-02 0.000000E+00 4 -7.932457E-12 0.000000E+00 1.378037E-02 7.044780E-02 1.032546E-03 0.000000E+00 :INFO : / 0.810D+01 0.524D+02 :INFO : Ratio Explained 7.109E-04 Expected diagonalization 9.4117E-01 1.1105E-02 :INFO : Singular value 3.888E+00 Weight 1.000E+00 Projections -2.794E-02 -5.266E-03 :INFO : Singular value 1.188E-01 Weight 9.913E-01 Projections 3.000E-02 -3.945E-02 :INFO : Singular value 7.148E-02 Weight 9.764E-01 Projections 5.836E-03 1.120E-02 :INFO : Singular value 1.033E-03 Weight 8.571E-03 Projections 2.912E-03 3.705E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 58.56 2.491E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 60.09 3.271E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.172D-01 0.200D+00 0.206D+00 0.172D-01 :DIRM : MEMORY 4/8 RESCALE 8.68 RED 1.195 PRED 0.959 NEXT 0.729 COND 9.68E-01 :INFOA : Angle MSEC to MSR1 Full 6.58 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.675E-03 |PRATT|= 1.856E-02 ANGLE= 40.7 DEGREES :DIRQ : |MSR1|= 1.888E-03 |PRATT|= 1.325E-02 ANGLE= 22.2 DEGREES :DIR : |MSR1|= 2.524E-03 |PRATT|= 2.280E-02 ANGLE= 35.7 DEGREES :MIX : MSR1 REGULARIZATION: 1.11E-02 GREED: 0.017 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2762835 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335841 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2336837 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376788 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378955 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376469 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379190 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688384 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689877 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5689065 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689233 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6967256 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6967071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.27595987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.625 0.000 0.000 -5.625 partial forces :FOR002: 2.ATOM 7.010 0.000 0.000 7.010 partial forces :FOR003: 3.ATOM 2.893 0.000 0.000 2.893 partial forces :FOR004: 4.ATOM 2.539 0.000 0.000 2.539 partial forces :FOR005: 5.ATOM 2.853 0.000 0.000 2.853 partial forces :FOR006: 6.ATOM 2.663 0.000 0.000 2.663 partial forces :FOR007: 7.ATOM 84.275 0.000 0.000 -84.275 partial forces :FOR008: 8.ATOM 84.429 0.000 0.000 -84.429 partial forces :FOR009: 9.ATOM 83.809 0.000 0.000 -83.809 partial forces :FOR010: 10.ATOM 84.891 0.000 0.000 -84.891 partial forces :FOR011: 11.ATOM 85.519 60.620 60.313 0.942 partial forces :FOR012: 12.ATOM 85.057 59.988 60.295 -0.743 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.625 partial forces :FCA002: 2.ATOM 0.000 0.000 7.010 partial forces :FCA003: 3.ATOM 0.000 0.000 2.893 partial forces :FCA004: 4.ATOM 0.000 0.000 2.539 partial forces :FCA005: 5.ATOM 0.000 0.000 2.853 partial forces :FCA006: 6.ATOM 0.000 0.000 2.663 partial forces :FCA007: 7.ATOM 0.000 0.000 -84.275 partial forces :FCA008: 8.ATOM 0.000 0.000 -84.429 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.809 partial forces :FCA010: 10.ATOM 0.000 0.000 -84.891 partial forces :FCA011: 11.ATOM 60.620 60.313 0.942 partial forces :FCA012: 12.ATOM 59.988 60.295 -0.743 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.625403384 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 7.010289813 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.893007924 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.538615606 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.853051119 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.662628766 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -84.274886137 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -84.429250118 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.808682697 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -84.891214467 partial forces :FGL011: 11.ATOM 60.620404479 60.313391313 0.942219141 partial forces :FGL012: 12.ATOM 59.987995391 60.295485406 -0.743350332 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10469E+00 :EFG001: EFG = 4.30355 *10**21 V / m**2 V20 TOT/SRF= 3.72699 -0.07130 V22 TOT/SRF= -0.00416 0.00014 V22M TOT/SRF= -0.04228 -0.00016 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.15593 -0.04228 0.00000 -2.19426 0.00000 0.00000 -0.04228 -2.14762 0.00000 0.00000 -2.10929 0.00000 0.00000 0.00000 4.30355 0.00000 0.00000 4.30355 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9065 0.0000 0.9065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 42.2 :ETA001: ASYMM. ETA = 0.01974 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10470E+00 :EFG002: EFG = 4.75232 *10**21 V / m**2 V20 TOT/SRF= 4.11563 -0.06987 V22 TOT/SRF= 0.01493 -0.00009 V22M TOT/SRF= 0.04266 0.00015 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.36123 0.04266 0.00000 -2.33097 0.00000 0.00000 0.04266 -2.39109 0.00000 0.00000 -2.42135 0.00000 0.00000 0.00000 4.75232 0.00000 0.00000 4.75232 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7095 0.0000 0.7095 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 35.4 :ETA002: ASYMM. ETA = 0.01902 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23918E+00 :EFG003: EFG = 6.51250 *10**21 V / m**2 V20 TOT/SRF= -5.55243 -0.03579 V22 TOT/SRF= 0.00199 0.00001 V22M TOT/SRF= 3.30680 0.02742 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20768 3.30680 0.00000 6.51250 0.00000 0.00000 3.30680 3.20371 0.00000 0.00000 -0.10110 0.00000 0.00000 0.00000 -6.41139 0.00000 0.00000 -6.41139 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9994 0.0000 0.9994 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 45.0 :ETA003: ASYMM. ETA = 0.96895 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.53860 *10**21 V / m**2 V20 TOT/SRF= -5.55936 -0.03578 V22 TOT/SRF= -0.00503 -0.00001 V22M TOT/SRF= 3.32889 0.02736 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20467 3.32889 0.00000 -0.11920 0.00000 0.00000 3.32889 3.21473 0.00000 0.00000 6.53860 0.00000 0.00000 0.00000 -6.41940 0.00000 0.00000 -6.41940 MAIN DIRECTIONS OF THE EFG 1.0000 0.9985 0.0000 -0.9985 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.96354 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23912E+00 :EFG005: EFG = 6.50192 *10**21 V / m**2 V20 TOT/SRF= -5.55064 -0.03574 V22 TOT/SRF= 0.01664 0.00017 V22M TOT/SRF= -3.29722 -0.02735 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.22131 -3.29722 0.00000 6.50192 0.00000 0.00000 -3.29722 3.18802 0.00000 0.00000 -0.09259 0.00000 0.00000 0.00000 -6.40933 0.00000 0.00000 -6.40933 MAIN DIRECTIONS OF THE EFG 1.0000 0.9950 0.0000 -0.9950 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97152 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23947E+00 :EFG006: EFG = 6.54527 *10**21 V / m**2 V20 TOT/SRF= -5.56648 -0.03583 V22 TOT/SRF= -0.01912 -0.00016 V22M TOT/SRF= -3.33141 -0.02741 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19469 -3.33141 0.00000 -0.11766 0.00000 0.00000 -3.33141 3.23293 0.00000 0.00000 6.54527 0.00000 0.00000 0.00000 -6.42762 0.00000 0.00000 -6.42762 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9943 0.0000 0.9943 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.8 :ETA006: ASYMM. ETA = 0.96405 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68781E+00 :EFG007: EFG = 8.23249 *10**21 V / m**2 V20 TOT/SRF= 7.12955 0.51758 V22 TOT/SRF= 0.00006 0.00010 V22M TOT/SRF= 0.07697 0.00092 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11619 0.07697 0.00000 -4.03928 0.00000 0.00000 0.07697 -4.11630 0.00000 0.00000 -4.19322 0.00000 0.00000 0.00000 8.23249 0.00000 0.00000 8.23249 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9992 0.0000 0.9992 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 45.0 :ETA007: ASYMM. ETA = 0.01870 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68785E+00 :EFG008: EFG = 8.27547 *10**21 V / m**2 V20 TOT/SRF= 7.16677 0.51805 V22 TOT/SRF= 0.00713 -0.00002 V22M TOT/SRF= 0.04546 0.00079 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.13061 0.04546 0.00000 -4.09173 0.00000 0.00000 0.04546 -4.14486 0.00000 0.00000 -4.18375 0.00000 0.00000 0.00000 8.27547 0.00000 0.00000 8.27547 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8554 0.0000 0.8554 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 40.5 :ETA008: ASYMM. ETA = 0.01112 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68764E+00 :EFG009: EFG = 8.22661 *10**21 V / m**2 V20 TOT/SRF= 7.12445 0.51762 V22 TOT/SRF= -0.00089 0.00013 V22M TOT/SRF= -0.04679 -0.00077 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11419 -0.04679 0.00000 -4.16010 0.00000 0.00000 -0.04679 -4.11241 0.00000 0.00000 -4.06651 0.00000 0.00000 0.00000 8.22661 0.00000 0.00000 8.22661 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9812 0.0000 0.9812 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.5 :ETA009: ASYMM. ETA = 0.01138 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68803E+00 :EFG010: EFG = 8.27787 *10**21 V / m**2 V20 TOT/SRF= 7.16885 0.51796 V22 TOT/SRF= 0.00323 -0.00009 V22M TOT/SRF= -0.07790 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.13571 -0.07790 0.00000 -4.06097 0.00000 0.00000 -0.07790 -4.14216 0.00000 0.00000 -4.21691 0.00000 0.00000 0.00000 8.27787 0.00000 0.00000 8.27787 MAIN DIRECTIONS OF THE EFG 1.0000 0.9594 0.0000 -0.9594 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.8 :ETA010: ASYMM. ETA = 0.01884 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55242E+00 :EFG011: EFG = 12.71517 *10**21 V / m**2 V20 TOT/SRF= -5.92033 -0.47968 V22 TOT/SRF= 0.00128 0.00005 V22M TOT/SRF= -9.29704 -0.87283 V21 TOT/SRF= -0.08198 -0.00083 V21M TOT/SRF= -0.11455 -0.00143 3.41938 -9.29704 -0.08198 12.71517 0.00000 0.00000 -9.29704 3.41683 -0.11455 0.00000 -5.85916 0.00000 -0.08198 -0.11455 -6.83621 0.00000 0.00000 -6.85600 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0997 -0.9999 0.9998 0.1014 0.0017 -0.2011 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07840 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55247E+00 :EFG012: EFG = 12.72099 *10**21 V / m**2 V20 TOT/SRF= -5.94742 -0.48003 V22 TOT/SRF= -0.00071 -0.00005 V22M TOT/SRF= -9.28718 -0.87286 V21 TOT/SRF= 0.06321 0.00067 V21M TOT/SRF= 0.11229 0.00139 3.43303 -9.28718 0.06321 12.72099 0.00000 0.00000 -9.28718 3.43446 0.11229 0.00000 -5.83847 0.00000 0.06321 0.11229 -6.86749 0.00000 0.00000 -6.88252 MAIN DIRECTIONS OF THE EFG -0.9999 1.0000 -0.0840 1.0000 0.9995 -0.0865 0.0025 0.1705 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 134.9 :ETA012: ASYMM. ETA = 0.08207 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 26.271944835 0.000000000 0.000000000 -26.271944835 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.984236822 0.000000000 0.000000000 31.984236822 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.712002310 0.000000000 0.000000000 -91.712002310 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.085232555 0.000000000 0.000000000 -84.085232555 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.883642457 0.000000000 0.000000000 -91.883642457 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.779339185 0.000000000 0.000000000 -84.779339185 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 350.000086865 0.000000000 0.000000000 -350.000086865 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.943516456 0.000000000 0.000000000 -350.943516456 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 349.549045120 0.000000000 0.000000000 -349.549045120 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 351.434329754 0.000000000 0.000000000 -351.434329754 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 340.357645862 240.871339187 240.451316879 2.736652343 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.455040493 239.814814594 240.234876032 -2.404902315 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1259677E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1259677E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1260590E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1260590E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4541088E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4541088E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4546665E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4546665E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4540079E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4540079E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4546791E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4546791E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8301339E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8301339E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8271164E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8271164E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8294408E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8294408E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8280429E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8280429E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1456345E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1456345E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1457172E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1457172E-02 :DEN : DENSITY INTEGRAL = -154607.68520765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62173 0.62173 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01783 -1.01793 :VZERO:v0,v0c,v0x 0.16712 0.62173 -0.45461 v5,v5c,v5x 0.16712 0.62173 -0.45461 :VZERY:v0,v0c,v0x -1.94254 -1.01783 -0.92471 v5,v5c,v5x -1.94263 -1.01793 -0.92470 :VZERX:v0,v0c,v0x -0.06895 0.52201 -0.59096 v5,v5c,v5x -0.06895 0.52201 -0.59096 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 148 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 147 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 151 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0003: E( 1)= -0.6124 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 166 LOCAL ORBITAL :E1_0004: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 176 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9929 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0006: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6797 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 197 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984405 -6.2984378 -6.2984376 -6.2984352 -6.2981394 :EIG00006: -6.2981393 -6.2981379 -6.2981378 -3.6851989 -3.6851910 :EIG00011: -3.6851808 -3.6851788 -3.6851687 -3.6851653 -3.6851461 :EIG00016: -3.6851421 -3.6851075 -3.6851021 -3.6850991 -3.6850859 :EIG00021: -3.6850793 -3.6850770 -3.6850706 -3.6850696 -3.6850693 :EIG00026: -3.6850620 -3.6850495 -3.6850226 -3.6849221 -3.6849185 :EIG00031: -3.6849114 -3.6848822 -3.6784070 -3.6784041 -3.6784009 :EIG00036: -3.6783914 -3.6783294 -3.6783232 -3.6783221 -3.6783181 :EIG00041: -3.6770610 -3.6770511 -3.6770490 -3.6770450 -3.6770438 :EIG00046: -3.6770375 -3.6770321 -3.6770180 -3.6770145 -3.6770084 :EIG00051: -3.6770052 -3.6769934 -3.6769931 -3.6769849 -3.6769841 :EIG00056: -3.6769816 -3.6680776 -3.6680756 -3.6680744 -3.6680683 :EIG00061: -3.6680677 -3.6680535 -3.6680341 -3.6680127 -3.1244258 :EIG00066: -3.1244254 -3.1244045 -3.1244015 -3.1243807 -3.1243762 :EIG00071: -3.1243565 -3.1243537 -3.1230822 -3.1230619 -3.1230496 :EIG00076: -3.1230353 -3.1230303 -3.1230077 -3.1230019 -3.1229892 :EIG00081: -3.1185852 -3.1185750 -3.1185713 -3.1185445 -3.1182398 :EIG00086: -3.1182387 -3.1182372 -3.1182128 -1.9415448 -1.9412928 :EIG00091: -1.9408759 -1.9405078 -1.9377117 -1.9373541 -1.9369909 :EIG00096: -1.9368635 -1.9367397 -1.9367265 -1.9366618 -1.9365331 :EIG00101: -1.9358298 -1.9358277 -1.9358209 -1.9358203 -0.8932155 :EIG00106: -0.8924165 -0.8913030 -0.8905322 -0.8341226 -0.8341189 :EIG00111: -0.8340246 -0.8340216 -0.8016554 -0.8016161 -0.8015920 :EIG00116: -0.8014847 -0.8006121 -0.8005958 -0.8004913 -0.8004892 :EIG00121: -0.7471118 -0.7459170 -0.7415579 -0.7413018 -0.7412879 :EIG00126: -0.7392091 -0.7392077 -0.7339605 -0.7250479 -0.7229044 :EIG00131: -0.7229029 -0.7219934 -0.7204777 -0.7204702 -0.7196336 :EIG00136: -0.7195145 -0.6441704 -0.6441689 -0.6416469 -0.6416274 :EIG00141: -0.6372142 -0.6371765 -0.6321958 -0.6321813 -0.6277582 :EIG00146: -0.6277533 -0.6257826 -0.6257804 -0.6236296 -0.6236161 :EIG00151: -0.6223240 -0.6222803 -0.6200216 -0.6199042 -0.6176464 :EIG00156: -0.6174520 -0.6144169 -0.6141636 -0.6140663 -0.6118680 :EIG00161: -0.6090280 -0.6078367 -0.6042089 -0.6023291 -0.6016788 :EIG00166: -0.6013676 -0.6013089 -0.6010758 -0.6002598 -0.5980493 :EIG00171: -0.5979513 -0.5969499 -0.5964345 -0.5960446 -0.5960256 :EIG00176: -0.5947520 -0.5919854 -0.5919528 -0.5896420 -0.5895966 :EIG00181: -0.5799580 -0.5747781 -0.5740050 -0.5731325 -0.0333457 :EIG00186: -0.0333383 -0.0333325 -0.0333080 -0.0286732 -0.0286601 :EIG00191: -0.0286513 -0.0286444 0.0583652 0.0583723 0.0596843 :EIG00196: 0.0596846 0.1404151 0.1404343 0.1412925 0.1413566 :EIG00201: 0.1431558 0.1432106 0.1441925 0.1442031 0.1613482 :EIG00206: 0.1617841 0.1638703 0.1663646 0.1693657 0.1693671 :EIG00211: 0.1727259 0.1727264 0.1871726 0.1873726 0.1879262 :EIG00216: 0.1885266 0.1917411 0.1920916 0.1925896 0.1929669 :EIG00221: 0.2249212 0.2340698 0.2448114 0.2496239 0.2687246 :EIG00226: 0.2688012 0.2692781 0.2693142 0.2697367 0.2701865 :EIG00231: 0.2707066 0.2724243 0.3100209 0.3103216 0.3173795 :EIG00236: 0.3184642 0.3318322 0.3318865 0.3333488 0.3341562 :EIG00241: 0.3355835 0.3356812 0.3364972 0.3377935 0.3379003 :EIG00246: 0.3385523 0.3394013 0.3435901 0.3445719 0.3461140 :EIG00251: 0.3468770 0.3474596 0.3539357 0.3601143 0.3602376 :EIG00256: 0.3630839 0.3643237 0.3685964 0.3718640 0.3723418 :EIG00261: 0.3734842 0.3756445 0.3794832 0.3814738 0.3816110 :EIG00266: 0.3844675 0.3861433 0.3907133 0.3927738 0.3935554 :EIG00271: 0.3954009 0.3958231 0.3961484 0.3977894 0.3989936 :EIG00276: 0.3994615 0.3996548 0.3998183 0.4021756 0.4027448 :EIG00281: 0.4082168 0.4083175 0.4148287 0.4148429 0.4812351 :EIG00286: 0.4812706 0.4874420 0.4876260 0.4960563 0.4962542 :EIG00291: 0.5011041 0.5013010 0.5017399 0.5017552 0.5021531 :EIG00296: 0.5022226 0.5773989 0.5776932 0.5780555 0.5784474 :EIG00301: 0.5792948 0.5801895 0.5803561 0.5805365 0.6605934 :EIG00306: 0.6606078 0.6613954 0.6615258 0.6856007 0.6904281 :EIG00311: 0.6931725 0.6933364 0.7648027 0.7679749 0.7720652 :EIG00316: 0.7778429 0.7835012 0.7837167 0.7874758 0.7901718 :EIG00321: 0.7908873 0.7971791 0.8000999 0.8155660 0.8407750 :EIG00326: 0.8408085 0.8562013 0.8562638 0.8809229 0.8809957 :EIG00331: 0.8844109 0.8969485 0.9019668 0.9027426 0.9042267 :EIG00336: 0.9127917 0.9202673 0.9229574 0.9404544 0.9583103 :EIG00341: 0.9674486 0.9676095 0.9676247 0.9678227 0.9693639 :EIG00346: 0.9695591 0.9700294 0.9704941 0.9852670 1.0017588 :EIG00351: 1.0032013 1.0046962 1.0061025 1.0065429 1.0159952 :EIG00356: 1.0165989 1.0170775 1.0171030 1.0220879 1.0223260 :EIG00361: 1.0223394 1.0224134 1.0276217 1.0306459 1.0322325 :EIG00366: 1.0399308 1.0470735 1.0534122 1.0562053 1.0563353 :EIG00371: 1.0772578 1.0778286 1.0921428 1.1005069 1.1099511 :EIG00376: 1.1156846 1.1237452 1.1249919 1.1419483 1.1463331 :EIG00381: 1.1463984 1.1487181 1.1494278 1.1519652 1.1596423 :EIG00386: 1.1717088 1.1722714 1.1742674 1.1750993 1.1755854 :EIG00391: 1.1766801 1.1769741 1.1776362 1.1786196 1.1788587 :EIG00396: 1.1806359 1.1892514 1.1894396 1.1900601 1.1929964 :EIG00401: 1.1930432 1.1934284 1.1938215 1.1947059 1.2014335 :EIG00406: 1.2080818 1.2136557 1.2160563 1.2441535 1.2448775 :EIG00411: 1.2769199 1.2790610 1.2817883 1.2853904 1.2874210 :EIG00416: 1.2956601 1.2985808 1.3107036 1.3245140 1.3274666 :EIG00421: 1.3351608 1.3385433 1.3408071 1.3417571 1.3446715 :EIG00426: 1.3593063 1.3603709 1.3905543 1.4081656 1.4082216 :EIG00431: 1.4083290 1.4083340 1.4231883 1.4233072 1.4416416 :EIG00436: 1.4433000 1.4617554 1.4654450 1.4661023 1.4716041 :EIG00441: 1.4720664 1.4734965 1.4875490 1.4931543 1.4951420 :EIG00446: 1.4980039 1.4997987 1.5147427 1.5293122 1.5357867 :EIG00451: 1.5384644 1.5442297 1.5583183 1.5607335 1.5622384 :EIG00456: 1.5630160 1.5631992 1.5676921 1.5692528 1.5699686 :EIG00461: 1.5726725 1.5732900 1.5751074 1.5752111 1.5948436 :EIG00466: 1.5969434 1.6148372 1.6198081 1.6238558 1.6362389 :EIG00471: 1.6505767 1.6509249 1.6606263 1.6711997 1.6771548 :EIG00476: 1.6826757 1.6831873 1.6861010 1.6878003 1.7016209 :EIG00481: 1.7133846 1.7191116 1.7274864 1.7491784 1.7717281 :EIG00486: 1.7745396 1.8006121 1.8009035 1.8044417 1.8056354 :EIG00491: 1.8213776 1.8229580 1.8286200 1.8318952 1.8320516 :EIG00496: 1.8515456 1.8568351 1.8579889 1.8690518 1.8795063 :EIG00501: 1.8950771 1.9016595 1.9023913 1.9077151 1.9112264 :EIG00506: 1.9114570 1.9257907 1.9407506 1.9441082 1.9470220 :EIG00511: 1.9487607 1.9499987 1.9606765 1.9617485 1.9725692 :EIG00516: 1.9787711 1.9801344 1.9825091 1.9867110 1.9964637 :EIG00521: 2.0051337 2.0114030 2.0120555 2.0122471 2.0187854 :EIG00526: 2.0189966 2.0231688 2.0277246 2.0297333 2.0308650 :EIG00531: 2.0336681 2.0361622 2.0400121 2.0410534 2.0412298 :EIG00536: 2.0443274 2.0476966 2.0506567 2.0555201 2.0589372 :EIG00541: 2.0606447 2.0697656 2.0775241 2.0784010 2.0852656 :EIG00546: 2.0868407 2.0899288 2.0931876 2.0973995 2.0993186 :EIG00551: 2.1021638 2.1032134 2.1036018 2.1107029 2.1111959 :EIG00556: 2.1149092 2.1155941 2.1164290 2.1165696 2.1264980 :EIG00561: 2.1276995 2.1292743 2.1299343 2.1414307 2.1427160 :EIG00566: 2.1448645 2.1486937 2.1554685 2.1646626 2.1708646 :EIG00571: 2.1737237 2.1817325 2.1957010 2.1972586 2.2056722 :EIG00576: 2.2272243 2.2536700 2.2556594 2.2622050 2.2649666 :EIG00581: 2.2652422 2.2715758 2.2730474 2.2765624 2.2785261 :EIG00586: 2.2787064 2.2797329 2.2951471 2.2960831 2.2981427 :EIG00591: 2.2982857 2.3057103 2.3073887 2.3120684 2.3130916 :EIG00596: 2.3167805 2.3172696 2.3178760 2.3322447 2.3348344 :EIG00601: 2.3431284 2.3484701 2.3493658 2.3508545 2.3570932 :EIG00606: 2.3577280 2.3592556 2.3615209 2.3617518 2.3631239 :EIG00611: 2.3685207 2.3732648 2.3798487 2.3813051 2.3886708 :EIG00616: 2.3923694 2.3996327 2.3997981 2.4006183 2.4025783 :EIG00621: 2.4066694 2.4125451 2.4135329 2.4152792 2.4172114 :EIG00626: 2.4186778 2.4233628 2.4234548 2.4367654 2.4367865 :EIG00631: 2.4403939 2.4420084 2.4460563 2.4468590 2.4599446 :EIG00636: 2.4629658 2.4639161 2.4642758 2.4729638 2.4754872 :EIG00641: 2.4770227 2.4796830 2.4816651 2.4861210 2.4889313 :EIG00646: 2.4890108 2.4958010 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984405 -6.2984405 -6.2984378 -6.2984378 -6.2984376 -6.2984376 -6.2984352 -6.2984352 -6.2981394 -6.2981394 -6.2981393 -6.2981393 -6.2981379 -6.2981379 -6.2981378 -6.2981378 -3.8134304 -3.8134304 -3.8134159 -3.8134159 -3.8134081 -3.8134081 -3.8133793 -3.8133793 -3.8132853 -3.8132853 -3.8132832 -3.8132832 -3.8132801 -3.8132801 -3.8132568 -3.8132567 -3.8132431 -3.8132431 -3.8132382 -3.8132382 -3.8132312 -3.8132312 -3.8132245 -3.8132245 -3.8131236 -3.8131236 -3.8131197 -3.8131197 -3.8131188 -3.8131188 -3.8131139 -3.8131139 -3.8043948 -3.8043948 -3.8043814 -3.8043814 -3.8043756 -3.8043756 -3.8043708 -3.8043708 -3.8043681 -3.8043681 -3.8043650 -3.8043650 -3.8043625 -3.8043625 -3.8043477 -3.8043477 -3.7062405 -3.7062405 -3.7060824 -3.7060824 -3.7059609 -3.7059609 -3.7059382 -3.7059382 -3.7052175 -3.7052175 -3.7050950 -3.7050950 -3.7050928 -3.7050928 -3.7049299 -3.7049298 -3.5867216 -3.5867216 -3.5867014 -3.5867014 -3.5866873 -3.5866873 -3.5866667 -3.5866667 -3.5866294 -3.5866294 -3.5866213 -3.5866213 -3.5866185 -3.5866185 -3.5866117 -3.5866117 -3.5826399 -3.5826399 -3.5826299 -3.5826299 -3.5826274 -3.5826274 -3.5826021 -3.5826021 -3.5825281 -3.5825281 -3.5825238 -3.5825238 -3.5825229 -3.5825229 -3.5825088 -3.5825088 -3.5814848 -3.5814848 -3.5814802 -3.5814802 -3.5814733 -3.5814733 -3.5814642 -3.5814642 -3.5813815 -3.5813815 -3.5813757 -3.5813757 -3.5813731 -3.5813731 -3.5813634 -3.5813634 -3.5738962 -3.5738962 -3.5738825 -3.5738825 -3.5738799 -3.5738799 -3.5738770 -3.5738770 -3.5738721 -3.5738721 -3.5738696 -3.5738696 -3.5738640 -3.5738640 -3.5738423 -3.5738423 -2.8440855 -2.8440855 -2.8440294 -2.8440294 -2.8439973 -2.8439973 -2.8439379 -2.8439379 -2.8415008 -2.8415008 -2.8414585 -2.8414585 -2.8414494 -2.8414494 -2.8414382 -2.8414382 -2.8387355 -2.8387355 -2.8386674 -2.8386674 -2.8386365 -2.8386364 -2.8386132 -2.8386131 -2.8383600 -2.8383599 -2.8383323 -2.8383322 -2.8382919 -2.8382919 -2.8382765 -2.8382765 -1.9415446 -1.9415446 -1.9412916 -1.9412916 -1.9408728 -1.9408728 -1.9405026 -1.9405026 -1.9377112 -1.9377112 -1.9373519 -1.9373519 -1.9369881 -1.9369881 -1.9368619 -1.9368619 -1.9367396 -1.9367396 -1.9367264 -1.9367264 -1.9366608 -1.9366608 -1.9365301 -1.9365301 -1.9358298 -1.9358298 -1.9358277 -1.9358277 -1.9358209 -1.9358209 -1.9358203 -1.9358203 -0.8936493 -0.8936493 -0.8928515 -0.8928515 -0.8917434 -0.8917434 -0.8909793 -0.8909793 -0.8347954 -0.8347954 -0.8347924 -0.8347924 -0.8346925 -0.8346925 -0.8346910 -0.8346910 -0.8044467 -0.8044467 -0.8044312 -0.8044312 -0.8043898 -0.8043898 -0.8043476 -0.8043476 -0.7981232 -0.7981232 -0.7980928 -0.7980928 -0.7980788 -0.7980788 -0.7980654 -0.7980654 -0.7486806 -0.7486806 -0.7476723 -0.7476723 -0.7434632 -0.7434632 -0.7422844 -0.7422844 -0.7422744 -0.7422744 -0.7402965 -0.7402965 -0.7402789 -0.7402789 -0.7360211 -0.7360211 -0.7259628 -0.7259628 -0.7245576 -0.7245576 -0.7245450 -0.7245450 -0.7237748 -0.7237748 -0.7224757 -0.7224757 -0.7224318 -0.7224318 -0.7207375 -0.7207375 -0.7205284 -0.7205284 -0.6760472 -0.6760472 -0.6760426 -0.6760426 -0.6743073 -0.6743073 -0.6742540 -0.6742540 -0.6639635 -0.6639635 -0.6636022 -0.6636022 -0.6628419 -0.6628419 -0.6615038 -0.6615038 -0.6594001 -0.6594001 -0.6589586 -0.6589586 -0.6573073 -0.6573072 -0.6568853 -0.6568853 -0.6551943 -0.6551943 -0.6550962 -0.6550962 -0.6545808 -0.6545808 -0.6544268 -0.6544268 -0.6110120 -0.6110120 -0.6110089 -0.6110089 -0.6108771 -0.6108771 -0.6108748 -0.6108748 -0.5946336 -0.5946336 -0.5945052 -0.5945052 -0.5939874 -0.5939874 -0.5935843 -0.5935843 -0.5924457 -0.5924457 -0.5917202 -0.5917202 -0.5915686 -0.5915686 -0.5902225 -0.5902225 -0.5852216 -0.5852216 -0.5846864 -0.5846864 -0.5844657 -0.5844657 -0.5835422 -0.5835422 -0.5823291 -0.5823291 -0.5814021 -0.5814021 -0.5796027 -0.5796027 -0.5786022 -0.5786021 -0.5779671 -0.5779671 -0.5774144 -0.5774144 -0.5758760 -0.5758760 -0.5751223 -0.5751223 -0.5724864 -0.5724864 -0.5724055 -0.5724055 -0.5716756 -0.5716756 -0.5715512 -0.5715512 -0.5646413 -0.5646413 -0.5593206 -0.5593206 -0.5573569 -0.5573569 -0.5572432 -0.5572432 -0.0346361 -0.0346361 -0.0346286 -0.0346286 -0.0346199 -0.0346199 -0.0346007 -0.0346007 -0.0313470 -0.0313470 -0.0313349 -0.0313349 -0.0313252 -0.0313252 -0.0313181 -0.0313181 0.0589096 0.0589096 0.0589173 0.0589173 0.0602832 0.0602832 0.0602848 0.0602848 0.1326836 0.1326836 0.1326850 0.1326850 0.1329490 0.1329490 0.1329667 0.1329667 0.1462007 0.1462007 0.1462601 0.1462601 0.1464218 0.1464218 0.1464776 0.1464776 0.1580067 0.1580067 0.1583256 0.1583256 0.1600973 0.1600973 0.1622140 0.1622140 0.1725598 0.1725598 0.1728200 0.1728200 0.1734164 0.1734164 0.1738861 0.1738861 0.1748152 0.1748152 0.1754993 0.1754993 0.1758151 0.1758151 0.1758485 0.1758485 0.2055653 0.2055653 0.2058836 0.2058836 0.2064408 0.2064408 0.2069333 0.2069333 0.2285062 0.2285062 0.2366062 0.2366062 0.2455106 0.2455106 0.2490472 0.2490472 0.2603295 0.2603295 0.2607702 0.2607702 0.2628760 0.2628761 0.2650193 0.2650193 0.2731026 0.2731026 0.2733921 0.2733921 0.2740596 0.2740596 0.2743309 0.2743310 0.3098360 0.3098360 0.3101681 0.3101681 0.3169268 0.3169268 0.3180835 0.3180836 0.3313035 0.3313035 0.3317593 0.3317593 0.3333502 0.3333502 0.3338533 0.3338533 0.3338775 0.3338775 0.3344242 0.3344242 0.3357300 0.3357300 0.3369730 0.3369730 0.3387964 0.3387964 0.3394601 0.3394601 0.3401259 0.3401259 0.3442111 0.3442111 0.3447774 0.3447774 0.3455801 0.3455801 0.3465419 0.3465419 0.3474761 0.3474762 0.3542057 0.3542057 0.3583453 0.3583453 0.3586747 0.3586747 0.3615612 0.3615612 0.3626557 0.3626557 0.3691093 0.3691093 0.3720026 0.3720026 0.3724065 0.3724065 0.3734638 0.3734638 0.3756857 0.3756857 0.3779517 0.3779517 0.3799415 0.3799415 0.3807580 0.3807580 0.3842385 0.3842385 0.3847077 0.3847077 0.3906434 0.3906434 0.3920940 0.3920940 0.3925575 0.3925575 0.3947188 0.3947188 0.3949954 0.3949954 0.3969801 0.3969801 0.3970668 0.3970668 0.3989766 0.3989766 0.3999308 0.3999308 0.4001574 0.4001574 0.4010180 0.4010180 0.4021616 0.4021616 0.4037660 0.4037660 0.4081863 0.4081863 0.4083622 0.4083622 0.4147882 0.4147882 0.4149013 0.4149013 0.4707347 0.4707347 0.4771354 0.4771354 0.4848254 0.4848254 0.4885652 0.4885652 0.4903521 0.4903521 0.4939317 0.4939317 0.4985158 0.4985158 0.5006911 0.5006911 0.5085375 0.5085375 0.5094080 0.5094081 0.5125421 0.5125421 0.5159893 0.5159893 0.5613733 0.5613733 0.5619936 0.5619936 0.5625869 0.5625869 0.5627776 0.5627776 0.5922663 0.5922663 0.5929288 0.5929289 0.5934544 0.5934544 0.5935208 0.5935208 0.6645128 0.6645128 0.6645584 0.6645584 0.6652953 0.6652953 0.6653168 0.6653168 0.6900540 0.6900540 0.6951950 0.6951950 0.6982221 0.6982221 0.6985213 0.6985213 0.7648065 0.7648066 0.7683421 0.7683421 0.7720836 0.7720836 0.7780071 0.7780071 0.7840119 0.7840119 0.7864981 0.7864981 0.7918331 0.7918331 0.7945519 0.7945519 0.7950081 0.7950081 0.7972386 0.7972386 0.8015168 0.8015168 0.8156110 0.8156110 0.8408325 0.8408325 0.8408827 0.8408828 0.8563346 0.8563346 0.8564114 0.8564114 0.8810943 0.8810943 0.8811863 0.8811863 0.8844019 0.8844019 0.8968807 0.8968807 0.9021668 0.9021668 0.9029543 0.9029543 0.9042340 0.9042340 0.9127618 0.9127618 0.9202764 0.9202764 0.9229426 0.9229426 0.9404664 0.9404664 0.9583289 0.9583289 0.9674270 0.9674270 0.9676001 0.9676001 0.9676621 0.9676621 0.9678130 0.9678130 0.9732298 0.9732298 0.9734599 0.9734599 0.9739444 0.9739444 0.9744001 0.9744001 0.9852851 0.9852851 1.0017251 1.0017251 1.0032140 1.0032140 1.0045934 1.0045934 1.0059437 1.0059437 1.0065148 1.0065148 1.0159377 1.0159377 1.0160571 1.0160571 1.0173720 1.0173720 1.0182734 1.0182734 1.0222076 1.0222076 1.0223804 1.0223804 1.0226213 1.0226213 1.0226870 1.0226870 1.0277634 1.0277634 1.0307305 1.0307305 1.0324545 1.0324545 1.0401390 1.0401390 1.0473646 1.0473646 1.0535718 1.0535718 1.0563260 1.0563260 1.0564995 1.0564995 1.0772563 1.0772563 1.0779200 1.0779200 1.0921340 1.0921340 1.1004989 1.1004989 1.1099186 1.1099186 1.1156041 1.1156041 1.1229134 1.1229134 1.1257900 1.1257900 1.1420719 1.1420719 1.1461254 1.1461254 1.1462687 1.1462687 1.1489002 1.1489002 1.1496536 1.1496536 1.1524136 1.1524136 1.1598691 1.1598691 1.1717498 1.1717498 1.1722461 1.1722461 1.1743256 1.1743256 1.1747877 1.1747877 1.1758214 1.1758214 1.1768396 1.1768396 1.1768815 1.1768815 1.1777808 1.1777808 1.1787738 1.1787738 1.1789577 1.1789577 1.1806854 1.1806855 1.1890778 1.1890778 1.1894041 1.1894041 1.1900691 1.1900691 1.1928170 1.1928170 1.1931662 1.1931662 1.1934698 1.1934698 1.1938827 1.1938827 1.1949156 1.1949156 1.2014341 1.2014341 1.2083634 1.2083634 1.2135169 1.2135169 1.2164081 1.2164081 1.2440991 1.2440991 1.2450125 1.2450125 1.2769137 1.2769137 1.2790702 1.2790702 1.2817674 1.2817674 1.2854020 1.2854020 1.2873939 1.2873939 1.2956799 1.2956799 1.2986026 1.2986026 1.3107178 1.3107178 1.3244883 1.3244883 1.3274004 1.3274004 1.3352047 1.3352047 1.3385125 1.3385125 1.3408314 1.3408315 1.3417778 1.3417778 1.3446905 1.3446905 1.3592854 1.3592854 1.3603710 1.3603710 1.3905707 1.3905707 1.4082102 1.4082102 1.4082237 1.4082237 1.4083673 1.4083673 1.4083839 1.4083839 1.4222264 1.4222264 1.4223218 1.4223218 1.4401308 1.4401308 1.4426592 1.4426592 1.4604005 1.4604005 1.4656242 1.4656242 1.4665720 1.4665720 1.4699890 1.4699891 1.4713698 1.4713698 1.4721491 1.4721491 1.4825784 1.4825784 1.4877735 1.4877735 1.4938660 1.4938660 1.4948346 1.4948346 1.4968274 1.4968274 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.234110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.044814.0399 1.0272 1.0272 1.0246 0.6741 1.2476 0.7316 1.2699 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0326 -6.1697 5.8414 -3.1106 0.2472 -0.3216 14.0005 -3.6775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1350 0.1948 0.1325 0.2138 4.7976 0.4228 0.0394 0.2513 QXX QXY QYY QZZ UP TO R :VZZ001: -2.38686 0.00855 -2.41855 4.80541 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.234070 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044814.0399 1.0271 1.0271 1.0246 0.6743 1.2472 0.7313 1.2701 1.2703 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0325 -6.1701 5.8413 -3.1106 0.2454 -0.3236 14.0005 -3.6775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1351 0.1943 0.1326 0.2142 4.7994 0.4226 0.0394 0.2513 QXX QXY QYY QZZ UP TO R :VZZ002: -2.32932 -0.00869 -2.31959 4.64891 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537799 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7791 1.7791 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9183 -1.9331 5.2493 -0.6199 0.0096 -0.4773 0.0016 -0.6013 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0337 0.2959 0.1587 0.2964 0.1511 0.2805 0.0127 0.2839 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20033 3.28243 3.18741 -6.38775 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538046 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9182 -1.9329 5.2494 -0.6197 0.0096 -0.4741 0.0016 -0.6016 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0336 0.2967 0.1587 0.2956 0.1514 0.2811 0.0127 0.2831 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18664 3.31036 3.20823 -6.39487 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537793 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9182 -1.9332 5.2492 -0.6200 0.0095 -0.4806 0.0016 -0.6020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0338 0.2953 0.1588 0.2961 0.1512 0.2805 0.0127 0.2835 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20598 -3.28008 3.17958 -6.38556 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538079 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7792 1.7395 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9183 -1.9328 5.2495 -0.6196 0.0097 -0.4714 0.0016 -0.6005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0335 0.2970 0.1586 0.2961 0.1514 0.2812 0.0127 0.2834 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18427 -3.31118 3.21262 -6.39689 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568844 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6682 -0.7118 0.1413 -0.1500 0.0028 -1.1719 0.0007 -1.5759 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0292 0.2159 3.7116 0.2578 0.0112 0.3787 0.0027 0.3911 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80870 0.07771 -3.80710 7.61580 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568990 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6681 -0.7117 0.1328 -0.1583 0.0028 -1.1766 0.0007 -1.5816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0292 0.2148 3.7203 0.2575 0.0112 0.3785 0.0027 0.3909 QXX QXY QYY QZZ UP TO R :VZZ008: -3.83060 0.04534 -3.83921 7.66981 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568858 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2090 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6681 -0.7119 0.1367 -0.1542 0.0028 -1.1787 0.0007 -1.5832 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0293 0.2157 3.7163 0.2578 0.0112 0.3783 0.0027 0.3908 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80907 -0.04697 -3.81245 7.62152 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568868 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6682 -0.7116 0.1381 -0.1531 0.0028 -1.1706 0.0007 -1.5747 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0291 0.2160 3.7150 0.2576 0.0112 0.3790 0.0027 0.3913 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82790 -0.07886 -3.83557 7.66347 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697117 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0381 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6576 -0.8115 0.2516 -0.1531 0.0065 -1.6102 0.0019 -2.0842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0368 0.2585 3.6995 0.2760 0.0316 0.4214 0.0078 0.3954 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13019 -8.35962 3.13300 -6.26319 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697115 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0381 0.0098 1.3126 1.3127 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6576 -0.8115 0.2527 -0.1526 0.0065 -1.6096 0.0019 -2.0818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0368 0.2591 3.6984 0.2764 0.0316 0.4215 0.0078 0.3955 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13079 -8.36031 3.12685 -6.25764 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.024054 :SUM : SUM OF EIGENVALUES = -765.987727237 :XSUM : SUM OF EIGENVALUES = -766.559034400 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1295718279 Phidc= 93.8318064907 Eimp-TrlogGimp= -42.9548808858 Tr(Sigma*G)/2-Phidc= -50.7022346628 = 17.5253423336 sum_i Sigma_oo(i)*n(i)/2= 43.3702996685 *n/2= 44.0867166361 :EORB -29.8123667204 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 20.572584054 0.000000000 0.000000000 20.572584054 :1S 001: 1S -5586.651246942 Ry :2S 001: 2S -975.842740045 Ry :2PP001: 2P* -934.623229932 Ry :2P 001: 2P -814.978551410 Ry :3S 001: 3S -227.562061124 Ry :3PP001: 3P* -209.124391818 Ry :3P 001: 3P -182.924953355 Ry :3DD001: 3D* -152.196725290 Ry :3D 001: 3D -146.536007187 Ry :4S 001: 4S -47.857572392 Ry :4PP001: 4P* -40.081382729 Ry :4P 001: 4P -33.884920590 Ry :4DD001: 4D* -21.153396255 Ry :4D 001: 4D -20.003244737 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.852007601 0.000000000 0.000000000 -24.852007601 :1S 002: 1S -5586.651275851 Ry :2S 002: 2S -975.842764303 Ry :2PP002: 2P* -934.623254829 Ry :2P 002: 2P -814.978575845 Ry :3S 002: 3S -227.562082450 Ry :3PP002: 3P* -209.124413446 Ry :3P 002: 3P -182.924974483 Ry :3DD002: 3D* -152.196746955 Ry :3D 002: 3D -146.536028724 Ry :4S 002: 4S -47.857584362 Ry :4PP002: 4P* -40.081394542 Ry :4P 002: 4P -33.884930987 Ry :4DD002: 4D* -21.153406125 Ry :4D 002: 4D -20.003254142 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.575287100 0.000000000 0.000000000 94.575287100 :1S 003: 1S -1169.832021536 Ry :2S 003: 2S -157.442659342 Ry :2PP003: 2P* -143.180925767 Ry :2P 003: 2P -138.152915465 Ry :3S 003: 3S -23.441507542 Ry :3PP003: 3P* -18.262728952 Ry :3P 003: 3P -17.491965534 Ry :3DD003: 3D* -8.405122143 Ry :3D 003: 3D -8.270627912 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.645173382 0.000000000 0.000000000 86.645173382 :1S 004: 1S -1169.831787726 Ry :2S 004: 2S -157.442412192 Ry :2PP004: 2P* -143.180679667 Ry :2P 004: 2P -138.152669146 Ry :3S 004: 3S -23.441261502 Ry :3PP004: 3P* -18.262482705 Ry :3P 004: 3P -17.491719211 Ry :3DD004: 3D* -8.404874573 Ry :3D 004: 3D -8.270380313 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.783297557 0.000000000 0.000000000 94.783297557 :1S 005: 1S -1169.832094401 Ry :2S 005: 2S -157.442731942 Ry :2PP005: 2P* -143.180998383 Ry :2P 005: 2P -138.152988077 Ry :3S 005: 3S -23.441579901 Ry :3PP005: 3P* -18.262801293 Ry :3P 005: 3P -17.492037856 Ry :3DD005: 3D* -8.405194408 Ry :3D 005: 3D -8.270700169 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 87.430048053 0.000000000 0.000000000 87.430048053 :1S 006: 1S -1169.831716030 Ry :2S 006: 2S -157.442341096 Ry :2PP006: 2P* -143.180608539 Ry :2P 006: 2P -138.152598027 Ry :3S 006: 3S -23.441190494 Ry :3PP006: 3P* -18.262411723 Ry :3P 006: 3P -17.491648246 Ry :3DD006: 3D* -8.404803706 Ry :3D 006: 3D -8.270309454 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.896878123 0.000000000 0.000000000 265.896878123 :1S 007: 1S -36.591522370 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.650888132 0.000000000 0.000000000 266.650888132 :1S 008: 1S -36.591286091 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.867419680 0.000000000 0.000000000 265.867419680 :1S 009: 1S -36.591480853 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.688062171 0.000000000 0.000000000 266.688062171 :1S 010: 1S -36.591300710 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 255.037049821 -180.394665076 -180.272663811 -1.851560494 :1S 011: 1S -36.637904191 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.433769433 -179.847672203 -179.968950669 1.592050884 :1S 012: 1S -36.637970528 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.720959 0.000000 5496469.081235 5504166.802194 :RTO002: 2 7697.701345 0.000000 5496469.094658 5504166.796003 :RTO003: 3 163.937617 0.000000 72195.838486 72359.776103 :RTO004: 4 163.917993 0.000000 72195.839064 72359.757057 :RTO005: 5 163.938024 0.000000 72195.838520 72359.776544 :RTO006: 6 163.917284 0.000000 72195.839017 72359.756301 :RTO007: 7 15.118953 0.000000 304.084666 319.203619 :RTO008: 8 15.117684 0.000000 304.084584 319.202268 :RTO009: 9 15.118763 0.000000 304.084491 319.203254 :RTO010: 10 15.117599 0.000000 304.084743 319.202342 :RTO011: 11 14.964422 0.000000 304.064915 319.029337 :RTO012: 12 14.964511 0.000000 304.065060 319.029571 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2877387 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2340960 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2340560 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376257 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378734 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376203 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379064 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688444 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689900 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688583 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5688680 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971170 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.02055 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2762835 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335841 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2336837 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376788 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378955 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376469 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379190 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688384 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689877 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5689065 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689233 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6967256 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6967071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008099 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006666 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000450 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000348 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000368 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000405 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001507 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000835 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001331 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000954 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0009225 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008121 :DIS : CHARGE DISTANCE ( 0.0009225 for atom 11 spin 1) 0.0003975 :BIG check (qbig,qrms,qtot) 0.307D-03 0.387D-03 0.398D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.46182 DISTAN 1.527E-02 % :CHARG: CLM CHARGE /ATOM 70.45963 DISTAN 1.265E-03 % Step History 1 3.5000E-02 1.0158E+00 1.0000E+00 5.0000E-01 2 1.7500E-02 9.0588E-01 1.0000E+00 1.0000E+00 3 1.8213E-02 9.8849E-01 9.9916E-01 1.0000E+00 4 1.8686E-02 1.1949E+00 9.5946E-01 1.0000E+00 5 1.7226E-02 1.0000E+00 7.2898E-01 1.0000E+00 :INFO : Number of Memory Steps 5 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.074277E+00 0.000000E+00 2.228620E-01 3.432605E+00 4.264826E+00 0.000000E+00 2 1.339463E-02 0.000000E+00 2.788856E-01 1.419987E+00 1.671404E+00 0.000000E+00 3 7.309704E-12 0.000000E+00 3.513195E-01 1.169999E-01 1.197005E-01 0.000000E+00 4 7.639042E-04 1.175783E-04 1.982846E-01 2.935558E-02 3.220741E-02 0.000000E+00 5 7.639042E-04 -1.175783E-04 3.784781E-02 1.052944E-03 1.060925E-03 0.000000E+00 :INFO : / 0.262D+01 0.320D+01 :INFO : Ratio Explained 8.752E-06 Expected diagonalization 2.6058E+00 2.5000E-04 :INFO : Singular value 4.267E+00 Weight 1.000E+00 Projections 1.166E-02 3.433E-03 :INFO : Singular value 1.670E+00 Weight 1.000E+00 Projections -2.828E-02 8.861E-03 :INFO : Singular value 1.197E-01 Weight 1.000E+00 Projections 3.207E-03 -1.402E-02 :INFO : Singular value 3.221E-02 Weight 9.999E-01 Projections 8.819E-03 -4.048E-02 :INFO : Singular value 1.061E-03 Weight 9.474E-01 Projections -3.024E-02 -3.646E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 77.65 1.022E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 79.07 1.026E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.200D-01 0.200D+00 0.248D+00 0.200D-01 :DIRM : MEMORY 5/8 RESCALE 8.80 RED 0.637 PRED 0.729 NEXT 0.605 COND 1.96E-01 :INFOA : Angle MSEC to MSR1 Full 0.22 :INFOA : Angle SubSpace to MSR1 0.09 1.373E-01 16 Limited by Atoms F by Step T :DIRP : |MSR1|= 5.194E-03 |PRATT|= 1.002E-02 ANGLE= 34.5 DEGREES :DIRQ : |MSR1|= 5.846E-03 |PRATT|= 1.069E-02 ANGLE= 22.5 DEGREES :DIR : |MSR1|= 7.820E-03 |PRATT|= 1.466E-02 ANGLE= 28.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.020 LMStep 0.939 Step CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2749305 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2336492 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335913 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376718 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379140 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376529 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379315 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5686901 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5691273 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5690489 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5687977 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6969299 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6966665 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.26744759 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.699 0.000 0.000 -5.699 partial forces :FOR002: 2.ATOM 7.132 0.000 0.000 7.132 partial forces :FOR003: 3.ATOM 2.863 0.000 0.000 2.863 partial forces :FOR004: 4.ATOM 2.560 0.000 0.000 2.560 partial forces :FOR005: 5.ATOM 2.900 0.000 0.000 2.900 partial forces :FOR006: 6.ATOM 2.651 0.000 0.000 2.651 partial forces :FOR007: 7.ATOM 84.103 0.000 0.000 -84.103 partial forces :FOR008: 8.ATOM 84.293 0.000 0.000 -84.293 partial forces :FOR009: 9.ATOM 83.682 0.000 0.000 -83.682 partial forces :FOR010: 10.ATOM 84.746 0.000 0.000 -84.746 partial forces :FOR011: 11.ATOM 85.321 60.477 60.179 0.885 partial forces :FOR012: 12.ATOM 85.022 59.967 60.266 -0.813 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.699 partial forces :FCA002: 2.ATOM 0.000 0.000 7.132 partial forces :FCA003: 3.ATOM 0.000 0.000 2.863 partial forces :FCA004: 4.ATOM 0.000 0.000 2.560 partial forces :FCA005: 5.ATOM 0.000 0.000 2.900 partial forces :FCA006: 6.ATOM 0.000 0.000 2.651 partial forces :FCA007: 7.ATOM 0.000 0.000 -84.103 partial forces :FCA008: 8.ATOM 0.000 0.000 -84.293 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.682 partial forces :FCA010: 10.ATOM 0.000 0.000 -84.746 partial forces :FCA011: 11.ATOM 60.477 60.179 0.885 partial forces :FCA012: 12.ATOM 59.967 60.266 -0.813 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.699360781 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 7.132229221 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.863284790 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.559940827 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.899655100 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.650708868 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -84.103208742 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -84.292628324 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.681625440 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -84.746267583 partial forces :FGL011: 11.ATOM 60.476674111 60.178653068 0.885091849 partial forces :FGL012: 12.ATOM 59.967142391 60.265925363 -0.812851431 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10468E+00 :EFG001: EFG = 4.45655 *10**21 V / m**2 V20 TOT/SRF= 3.85949 -0.07066 V22 TOT/SRF= 0.00806 0.00012 V22M TOT/SRF= -0.01515 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.22022 -0.01515 0.00000 -2.21111 0.00000 0.00000 -0.01515 -2.23633 0.00000 0.00000 -2.24544 0.00000 0.00000 0.00000 4.45655 0.00000 0.00000 4.45655 MAIN DIRECTIONS OF THE EFG 1.0000 0.6009 0.0000 -0.6009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 31.0 :ETA001: ASYMM. ETA = 0.00770 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.56599 *10**21 V / m**2 V20 TOT/SRF= 3.95427 -0.07062 V22 TOT/SRF= 0.00244 -0.00008 V22M TOT/SRF= 0.01552 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.28056 0.01552 0.00000 -2.26728 0.00000 0.00000 0.01552 -2.28544 0.00000 0.00000 -2.29871 0.00000 0.00000 0.00000 4.56599 0.00000 0.00000 4.56599 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8551 0.0000 0.8551 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 40.5 :ETA002: ASYMM. ETA = 0.00688 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23909E+00 :EFG003: EFG = 6.51227 *10**21 V / m**2 V20 TOT/SRF= -5.55509 -0.03575 V22 TOT/SRF= 0.00291 0.00011 V22M TOT/SRF= 3.30504 0.02737 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21014 3.30504 0.00000 6.51227 0.00000 0.00000 3.30504 3.20433 0.00000 0.00000 -0.09781 0.00000 0.00000 0.00000 -6.41447 0.00000 0.00000 -6.41447 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9991 0.0000 0.9991 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 45.0 :ETA003: ASYMM. ETA = 0.96996 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.53984 *10**21 V / m**2 V20 TOT/SRF= -5.56009 -0.03582 V22 TOT/SRF= -0.00658 -0.00011 V22M TOT/SRF= 3.32971 0.02740 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20354 3.32971 0.00000 -0.11960 0.00000 0.00000 3.32971 3.21670 0.00000 0.00000 6.53984 0.00000 0.00000 0.00000 -6.42024 0.00000 0.00000 -6.42024 MAIN DIRECTIONS OF THE EFG 1.0000 0.9980 0.0000 -0.9980 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96342 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23917E+00 :EFG005: EFG = 6.50432 *10**21 V / m**2 V20 TOT/SRF= -5.55199 -0.03578 V22 TOT/SRF= 0.01630 0.00008 V22M TOT/SRF= -3.29883 -0.02740 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.22174 -3.29883 0.00000 6.50432 0.00000 0.00000 -3.29883 3.18915 0.00000 0.00000 -0.09343 0.00000 0.00000 0.00000 -6.41089 0.00000 0.00000 -6.41089 MAIN DIRECTIONS OF THE EFG 1.0000 0.9951 0.0000 -0.9951 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97127 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23946E+00 :EFG006: EFG = 6.54560 *10**21 V / m**2 V20 TOT/SRF= -5.56616 -0.03579 V22 TOT/SRF= -0.01802 -0.00006 V22M TOT/SRF= -3.33192 -0.02737 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19560 -3.33192 0.00000 -0.11835 0.00000 0.00000 -3.33192 3.23165 0.00000 0.00000 6.54560 0.00000 0.00000 0.00000 -6.42725 0.00000 0.00000 -6.42725 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9946 0.0000 0.9946 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.8 :ETA006: ASYMM. ETA = 0.96384 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68761E+00 :EFG007: EFG = 8.23909 *10**21 V / m**2 V20 TOT/SRF= 7.13527 0.51753 V22 TOT/SRF= -0.00045 0.00013 V22M TOT/SRF= 0.07750 0.00097 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11999 0.07750 0.00000 -4.19705 0.00000 0.00000 0.07750 -4.11910 0.00000 0.00000 -4.04205 0.00000 0.00000 0.00000 8.23909 0.00000 0.00000 8.23909 MAIN DIRECTIONS OF THE EFG 1.0000 0.9942 0.0000 -0.9942 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.8 :ETA007: ASYMM. ETA = 0.01881 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68797E+00 :EFG008: EFG = 8.28979 *10**21 V / m**2 V20 TOT/SRF= 7.17917 0.51789 V22 TOT/SRF= 0.00562 -0.00009 V22M TOT/SRF= 0.04569 0.00076 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.13928 0.04569 0.00000 -4.09886 0.00000 0.00000 0.04569 -4.15052 0.00000 0.00000 -4.19093 0.00000 0.00000 0.00000 8.28979 0.00000 0.00000 8.28979 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8845 0.0000 0.8845 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 41.5 :ETA008: ASYMM. ETA = 0.01111 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68782E+00 :EFG009: EFG = 8.24049 *10**21 V / m**2 V20 TOT/SRF= 7.13647 0.51748 V22 TOT/SRF= 0.00068 0.00012 V22M TOT/SRF= -0.04704 -0.00082 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11956 -0.04704 0.00000 -4.07320 0.00000 0.00000 -0.04704 -4.12093 0.00000 0.00000 -4.16729 0.00000 0.00000 0.00000 8.24049 0.00000 0.00000 8.24049 MAIN DIRECTIONS OF THE EFG 1.0000 0.9856 0.0000 -0.9856 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.6 :ETA009: ASYMM. ETA = 0.01142 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68791E+00 :EFG010: EFG = 8.28485 *10**21 V / m**2 V20 TOT/SRF= 7.17489 0.51793 V22 TOT/SRF= 0.00340 -0.00005 V22M TOT/SRF= -0.07869 -0.00093 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.13902 -0.07869 0.00000 -4.06367 0.00000 0.00000 -0.07869 -4.14583 0.00000 0.00000 -4.22118 0.00000 0.00000 0.00000 8.28485 0.00000 0.00000 8.28485 MAIN DIRECTIONS OF THE EFG 1.0000 0.9577 0.0000 -0.9577 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.8 :ETA010: ASYMM. ETA = 0.01901 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55253E+00 :EFG011: EFG = 12.73850 *10**21 V / m**2 V20 TOT/SRF= -5.93684 -0.47976 V22 TOT/SRF= -0.00042 0.00003 V22M TOT/SRF= -9.31083 -0.87279 V21 TOT/SRF= -0.07841 -0.00081 V21M TOT/SRF= -0.11411 -0.00142 3.42722 -9.31083 -0.07841 12.73850 0.00000 0.00000 -9.31083 3.42806 -0.11411 0.00000 -5.86449 0.00000 -0.07841 -0.11411 -6.85528 0.00000 0.00000 -6.87401 MAIN DIRECTIONS OF THE EFG -0.9999 1.0000 0.0962 1.0000 0.9996 0.0981 -0.0018 -0.1943 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07925 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55241E+00 :EFG012: EFG = 12.73761 *10**21 V / m**2 V20 TOT/SRF= -5.94433 -0.47980 V22 TOT/SRF= 0.00106 -0.00003 V22M TOT/SRF= -9.30560 -0.87280 V21 TOT/SRF= 0.06974 0.00073 V21M TOT/SRF= 0.11486 0.00144 3.43302 -9.30560 0.06974 12.73761 0.00000 0.00000 -9.30560 3.43090 0.11486 0.00000 -5.85672 0.00000 0.06974 0.11486 -6.86392 0.00000 0.00000 -6.88089 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0905 -0.9999 0.9997 -0.0928 -0.0023 0.1832 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.08040 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 28.311924353 0.000000000 0.000000000 -28.311924353 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 32.408262088 0.000000000 0.000000000 32.408262088 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 92.295085648 0.000000000 0.000000000 -92.295085648 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.076102979 0.000000000 0.000000000 -84.076102979 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.444280901 0.000000000 0.000000000 -91.444280901 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.662602193 0.000000000 0.000000000 -84.662602193 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 349.285439816 0.000000000 0.000000000 -349.285439816 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.411941305 0.000000000 0.000000000 -350.411941305 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 349.021664308 0.000000000 0.000000000 -349.021664308 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.807150156 0.000000000 0.000000000 -350.807150156 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.373274852 240.117082920 239.816037388 2.504872226 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.496154518 239.900517423 240.203134327 -2.799094907 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1256764E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1256764E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1257277E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1257277E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4537153E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4537153E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4543417E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4543417E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4537172E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4537172E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4543183E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4543183E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8265747E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8265747E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8238109E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8238109E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8261226E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8261226E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8244845E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8244845E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1449961E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1449961E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1450219E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1450219E-02 :DEN : DENSITY INTEGRAL = -154607.50604326 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62168 0.62168 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01793 -1.01784 :VZERO:v0,v0c,v0x 0.16707 0.62168 -0.45461 v5,v5c,v5x 0.16707 0.62168 -0.45461 :VZERY:v0,v0c,v0x -1.94264 -1.01793 -0.92471 v5,v5c,v5x -1.94255 -1.01784 -0.92471 :VZERX:v0,v0c,v0x -0.06894 0.52201 -0.59096 v5,v5c,v5x -0.06894 0.52201 -0.59096 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 151 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6828 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9934 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 166 LOCAL ORBITAL :E1_0004: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 175 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 171 LOCAL ORBITAL :E1_0005: E( 1)= -0.6124 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9929 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 167 LOCAL ORBITAL :E1_0006: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 176 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6800 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 189 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6794 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 187 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7704 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984847 -6.2984820 -6.2984818 -6.2984795 -6.2981824 :EIG00006: -6.2981823 -6.2981808 -6.2981808 -3.6854000 -3.6853896 :EIG00011: -3.6853858 -3.6853806 -3.6853755 -3.6853709 -3.6853552 :EIG00016: -3.6853536 -3.6852907 -3.6852880 -3.6852853 -3.6852837 :EIG00021: -3.6852802 -3.6852732 -3.6852728 -3.6852637 -3.6852467 :EIG00026: -3.6852268 -3.6852150 -3.6851870 -3.6851422 -3.6851337 :EIG00031: -3.6851315 -3.6851024 -3.6786104 -3.6786081 -3.6786048 :EIG00036: -3.6785957 -3.6785170 -3.6785115 -3.6785101 -3.6785056 :EIG00041: -3.6772592 -3.6772489 -3.6772451 -3.6772397 -3.6772364 :EIG00046: -3.6772342 -3.6772304 -3.6772214 -3.6772033 -3.6772004 :EIG00051: -3.6771957 -3.6771931 -3.6771901 -3.6771835 -3.6771829 :EIG00056: -3.6771721 -3.6682906 -3.6682861 -3.6682806 -3.6682702 :EIG00061: -3.6682343 -3.6682256 -3.6682110 -3.6681919 -3.1244390 :EIG00066: -3.1244377 -3.1244273 -3.1244230 -3.1244134 -3.1244083 :EIG00071: -3.1243965 -3.1243924 -3.1231062 -3.1230970 -3.1230745 :EIG00076: -3.1230715 -3.1230605 -3.1230554 -3.1230518 -3.1230406 :EIG00081: -3.1184889 -3.1184673 -3.1184621 -3.1184320 -3.1183714 :EIG00086: -3.1183703 -3.1183589 -3.1183491 -1.9415547 -1.9413040 :EIG00091: -1.9408829 -1.9405161 -1.9377219 -1.9373669 -1.9370050 :EIG00096: -1.9368814 -1.9367486 -1.9367327 -1.9366655 -1.9365322 :EIG00101: -1.9358368 -1.9358331 -1.9358297 -1.9358279 -0.8932895 :EIG00106: -0.8924913 -0.8913789 -0.8906089 -0.8342054 -0.8342017 :EIG00111: -0.8341077 -0.8341047 -0.8018178 -0.8017722 -0.8015898 :EIG00116: -0.8015124 -0.8007595 -0.8007476 -0.8005085 -0.8005035 :EIG00121: -0.7471156 -0.7459222 -0.7416048 -0.7413031 -0.7412420 :EIG00126: -0.7392143 -0.7392098 -0.7339624 -0.7250568 -0.7229240 :EIG00131: -0.7229005 -0.7219778 -0.7205064 -0.7204865 -0.7196197 :EIG00136: -0.7194995 -0.6441794 -0.6441777 -0.6416562 -0.6416365 :EIG00141: -0.6372237 -0.6371860 -0.6322072 -0.6321904 -0.6277687 :EIG00146: -0.6277626 -0.6257997 -0.6257782 -0.6236487 -0.6236109 :EIG00151: -0.6223332 -0.6222898 -0.6200329 -0.6199129 -0.6176561 :EIG00156: -0.6174608 -0.6144259 -0.6141718 -0.6140755 -0.6118768 :EIG00161: -0.6090366 -0.6078445 -0.6042188 -0.6023435 -0.6016950 :EIG00166: -0.6013875 -0.6013224 -0.6010837 -0.6002713 -0.5980585 :EIG00171: -0.5979618 -0.5969666 -0.5964512 -0.5960619 -0.5960391 :EIG00176: -0.5947623 -0.5919991 -0.5919658 -0.5896554 -0.5896091 :EIG00181: -0.5799733 -0.5747928 -0.5740200 -0.5731472 -0.0334514 :EIG00186: -0.0334387 -0.0333417 -0.0333251 -0.0287759 -0.0287631 :EIG00191: -0.0286646 -0.0286523 0.0583232 0.0583302 0.0596414 :EIG00196: 0.0596418 0.1403795 0.1403988 0.1412601 0.1413239 :EIG00201: 0.1431207 0.1431754 0.1441599 0.1441704 0.1613467 :EIG00206: 0.1617817 0.1638681 0.1663635 0.1693655 0.1693673 :EIG00211: 0.1727252 0.1727259 0.1870828 0.1873044 0.1878484 :EIG00216: 0.1884552 0.1916560 0.1920178 0.1925092 0.1928966 :EIG00221: 0.2248717 0.2340226 0.2447676 0.2495841 0.2687277 :EIG00226: 0.2687911 0.2692703 0.2693168 0.2697217 0.2701889 :EIG00231: 0.2707093 0.2724007 0.3099693 0.3102700 0.3173124 :EIG00236: 0.3183983 0.3318151 0.3318692 0.3332885 0.3341206 :EIG00241: 0.3355308 0.3356423 0.3364529 0.3377483 0.3378649 :EIG00246: 0.3385174 0.3393292 0.3435079 0.3445198 0.3460682 :EIG00251: 0.3468323 0.3474080 0.3538591 0.3601045 0.3602277 :EIG00256: 0.3630601 0.3642978 0.3685467 0.3718296 0.3723137 :EIG00261: 0.3734533 0.3755951 0.3794608 0.3814431 0.3815798 :EIG00266: 0.3844319 0.3860992 0.3906976 0.3927482 0.3935307 :EIG00271: 0.3953719 0.3957934 0.3961222 0.3977681 0.3989564 :EIG00276: 0.3994238 0.3996362 0.3997841 0.4021589 0.4027323 :EIG00281: 0.4081910 0.4082933 0.4147990 0.4148150 0.4812327 :EIG00286: 0.4812686 0.4874395 0.4876237 0.4960541 0.4962521 :EIG00291: 0.5011019 0.5012980 0.5017082 0.5017235 0.5021215 :EIG00296: 0.5021919 0.5773602 0.5776591 0.5780166 0.5784132 :EIG00301: 0.5792610 0.5801560 0.5803203 0.5805080 0.6605575 :EIG00306: 0.6605718 0.6613590 0.6614891 0.6855898 0.6904161 :EIG00311: 0.6931594 0.6933229 0.7647903 0.7679558 0.7720515 :EIG00316: 0.7778245 0.7834922 0.7837010 0.7874696 0.7901645 :EIG00321: 0.7908795 0.7971602 0.8000830 0.8155448 0.8407619 :EIG00326: 0.8407955 0.8561882 0.8562507 0.8809098 0.8809826 :EIG00331: 0.8843999 0.8969347 0.9019536 0.9027293 0.9042153 :EIG00336: 0.9127753 0.9202536 0.9229392 0.9404393 0.9582944 :EIG00341: 0.9674423 0.9676032 0.9676183 0.9678161 0.9692928 :EIG00346: 0.9694878 0.9699571 0.9704209 0.9852520 1.0017445 :EIG00351: 1.0031869 1.0046804 1.0060877 1.0065281 1.0159797 :EIG00356: 1.0165847 1.0170646 1.0170885 1.0220696 1.0223078 :EIG00361: 1.0223211 1.0223950 1.0276133 1.0306324 1.0322227 :EIG00366: 1.0399194 1.0470600 1.0534007 1.0561933 1.0563236 :EIG00371: 1.0772444 1.0778157 1.0921354 1.1004979 1.1099411 :EIG00376: 1.1156741 1.1237310 1.1249773 1.1419387 1.1463159 :EIG00381: 1.1463893 1.1487030 1.1494179 1.1519539 1.1596335 :EIG00386: 1.1716989 1.1722578 1.1742516 1.1750873 1.1755750 :EIG00391: 1.1766689 1.1769645 1.1776240 1.1786067 1.1788473 :EIG00396: 1.1806233 1.1892419 1.1894304 1.1900500 1.1929848 :EIG00401: 1.1930333 1.1934177 1.1938121 1.1946922 1.2014198 :EIG00406: 1.2080661 1.2136404 1.2160401 1.2441378 1.2448616 :EIG00411: 1.2769102 1.2790545 1.2817722 1.2853825 1.2874083 :EIG00416: 1.2956473 1.2985680 1.3106873 1.3244944 1.3274486 :EIG00421: 1.3351412 1.3385244 1.3407851 1.3417350 1.3446540 :EIG00426: 1.3592865 1.3603510 1.3905335 1.4081184 1.4081746 :EIG00431: 1.4082818 1.4082869 1.4231769 1.4232958 1.4416290 :EIG00436: 1.4432876 1.4617416 1.4654311 1.4660882 1.4715909 :EIG00441: 1.4720532 1.4734647 1.4875201 1.4931314 1.4951356 :EIG00446: 1.4979997 1.4997866 1.5147383 1.5293071 1.5357769 :EIG00451: 1.5384521 1.5442172 1.5583054 1.5607213 1.5622276 :EIG00456: 1.5630101 1.5631924 1.5676846 1.5692462 1.5699604 :EIG00461: 1.5726619 1.5732760 1.5750877 1.5751915 1.5948253 :EIG00466: 1.5969259 1.6148240 1.6197909 1.6238449 1.6362269 :EIG00471: 1.6505576 1.6509073 1.6606026 1.6711898 1.6771429 :EIG00476: 1.6826531 1.6831616 1.6860845 1.6877881 1.7016079 :EIG00481: 1.7133776 1.7191008 1.7274758 1.7491723 1.7717179 :EIG00486: 1.7745298 1.8006051 1.8008965 1.8044347 1.8056284 :EIG00491: 1.8213709 1.8229514 1.8286135 1.8318875 1.8320441 :EIG00496: 1.8515388 1.8568281 1.8579819 1.8690445 1.8794988 :EIG00501: 1.8950703 1.9016490 1.9023831 1.9077048 1.9112209 :EIG00506: 1.9114516 1.9257831 1.9407422 1.9440978 1.9470167 :EIG00511: 1.9487567 1.9499949 1.9606647 1.9617412 1.9725586 :EIG00516: 1.9787619 1.9801257 1.9825004 1.9867009 1.9964515 :EIG00521: 2.0051234 2.0113923 2.0120467 2.0122372 2.0187760 :EIG00526: 2.0189854 2.0231580 2.0277117 2.0297220 2.0308510 :EIG00531: 2.0336570 2.0361507 2.0400009 2.0410471 2.0412200 :EIG00536: 2.0443168 2.0476882 2.0506465 2.0555093 2.0589258 :EIG00541: 2.0606398 2.0697607 2.0775123 2.0783888 2.0852557 :EIG00546: 2.0868308 2.0899165 2.0931778 2.0973889 2.0993089 :EIG00551: 2.1021533 2.1032050 2.1035895 2.1106918 2.1111848 :EIG00556: 2.1148963 2.1155846 2.1164170 2.1165608 2.1264892 :EIG00561: 2.1276890 2.1292645 2.1299242 2.1414201 2.1427018 :EIG00566: 2.1448539 2.1486831 2.1554593 2.1646485 2.1708543 :EIG00571: 2.1737142 2.1817125 2.1956912 2.1972485 2.2056624 :EIG00576: 2.2272165 2.2536618 2.2556537 2.2621948 2.2649561 :EIG00581: 2.2652343 2.2715658 2.2730364 2.2765509 2.2785178 :EIG00586: 2.2786962 2.2797224 2.2951390 2.2960718 2.2981313 :EIG00591: 2.2982782 2.3056988 2.3073778 2.3120587 2.3130864 :EIG00596: 2.3167710 2.3172603 2.3178667 2.3322349 2.3348235 :EIG00601: 2.3431185 2.3484615 2.3493592 2.3508452 2.3570856 :EIG00606: 2.3577187 2.3592503 2.3615117 2.3617411 2.3631169 :EIG00611: 2.3685132 2.3732553 2.3798414 2.3812959 2.3886616 :EIG00616: 2.3923597 2.3996207 2.3997867 2.4006077 2.4025669 :EIG00621: 2.4066585 2.4125364 2.4135229 2.4152688 2.4171995 :EIG00626: 2.4186667 2.4233528 2.4234430 2.4367549 2.4367778 :EIG00631: 2.4403833 2.4419982 2.4460450 2.4468491 2.4599351 :EIG00636: 2.4629558 2.4639063 2.4642677 2.4729509 2.4754766 :EIG00641: 2.4770085 2.4796742 2.4816561 2.4861123 2.4889205 :EIG00646: 2.4890006 2.4957907 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984847 -6.2984847 -6.2984820 -6.2984820 -6.2984818 -6.2984818 -6.2984795 -6.2984795 -6.2981824 -6.2981824 -6.2981823 -6.2981823 -6.2981808 -6.2981808 -6.2981808 -6.2981808 -3.8136069 -3.8136069 -3.8135894 -3.8135894 -3.8135808 -3.8135808 -3.8135513 -3.8135513 -3.8134977 -3.8134977 -3.8134938 -3.8134938 -3.8134929 -3.8134929 -3.8134685 -3.8134684 -3.8134315 -3.8134315 -3.8134266 -3.8134266 -3.8134180 -3.8134180 -3.8134103 -3.8134103 -3.8133458 -3.8133458 -3.8133412 -3.8133412 -3.8133403 -3.8133403 -3.8133376 -3.8133376 -3.8046070 -3.8046070 -3.8045991 -3.8045990 -3.8045948 -3.8045948 -3.8045814 -3.8045814 -3.8045458 -3.8045458 -3.8045421 -3.8045421 -3.8045392 -3.8045392 -3.8045238 -3.8045238 -3.7062723 -3.7062723 -3.7061144 -3.7061144 -3.7059926 -3.7059925 -3.7059700 -3.7059700 -3.7052493 -3.7052492 -3.7051284 -3.7051284 -3.7051225 -3.7051225 -3.7049615 -3.7049614 -3.5869238 -3.5869238 -3.5869060 -3.5869060 -3.5868935 -3.5868935 -3.5868725 -3.5868725 -3.5868132 -3.5868132 -3.5868077 -3.5868077 -3.5868045 -3.5868045 -3.5867918 -3.5867918 -3.5828303 -3.5828303 -3.5828200 -3.5828200 -3.5828175 -3.5828175 -3.5827919 -3.5827919 -3.5827241 -3.5827241 -3.5827196 -3.5827196 -3.5827188 -3.5827187 -3.5827051 -3.5827051 -3.5816600 -3.5816600 -3.5816529 -3.5816529 -3.5816441 -3.5816441 -3.5816386 -3.5816386 -3.5816058 -3.5816058 -3.5815965 -3.5815965 -3.5815944 -3.5815944 -3.5815866 -3.5815866 -3.5741059 -3.5741059 -3.5740985 -3.5740985 -3.5740922 -3.5740922 -3.5740805 -3.5740805 -3.5740445 -3.5740445 -3.5740402 -3.5740402 -3.5740333 -3.5740333 -3.5740161 -3.5740161 -2.8441118 -2.8441118 -2.8440557 -2.8440557 -2.8440236 -2.8440236 -2.8439642 -2.8439642 -2.8415326 -2.8415326 -2.8414903 -2.8414903 -2.8414813 -2.8414813 -2.8414701 -2.8414701 -2.8387280 -2.8387280 -2.8386666 -2.8386666 -2.8386329 -2.8386329 -2.8386180 -2.8386180 -2.8383784 -2.8383784 -2.8383652 -2.8383652 -2.8383319 -2.8383319 -2.8383175 -2.8383175 -1.9415545 -1.9415545 -1.9413027 -1.9413027 -1.9408798 -1.9408798 -1.9405109 -1.9405109 -1.9377215 -1.9377215 -1.9373647 -1.9373647 -1.9370022 -1.9370022 -1.9368798 -1.9368798 -1.9367485 -1.9367485 -1.9367325 -1.9367325 -1.9366644 -1.9366644 -1.9365292 -1.9365292 -1.9358368 -1.9358368 -1.9358331 -1.9358331 -1.9358297 -1.9358297 -1.9358279 -1.9358279 -0.8937230 -0.8937230 -0.8929260 -0.8929260 -0.8918190 -0.8918190 -0.8910557 -0.8910557 -0.8348775 -0.8348775 -0.8348745 -0.8348745 -0.8347748 -0.8347748 -0.8347733 -0.8347733 -0.8045421 -0.8045421 -0.8045143 -0.8045143 -0.8044760 -0.8044760 -0.8044300 -0.8044300 -0.7982074 -0.7982074 -0.7981815 -0.7981815 -0.7981479 -0.7981479 -0.7981369 -0.7981369 -0.7486845 -0.7486845 -0.7476773 -0.7476773 -0.7434769 -0.7434769 -0.7422814 -0.7422814 -0.7422698 -0.7422698 -0.7403025 -0.7403025 -0.7402825 -0.7402825 -0.7360236 -0.7360236 -0.7259735 -0.7259735 -0.7245737 -0.7245737 -0.7245489 -0.7245489 -0.7237609 -0.7237609 -0.7224843 -0.7224843 -0.7224507 -0.7224507 -0.7207342 -0.7207342 -0.7205251 -0.7205251 -0.6760567 -0.6760567 -0.6760519 -0.6760519 -0.6743162 -0.6743162 -0.6742626 -0.6742626 -0.6639727 -0.6639727 -0.6636104 -0.6636104 -0.6628509 -0.6628509 -0.6615137 -0.6615137 -0.6594143 -0.6594143 -0.6589777 -0.6589777 -0.6573213 -0.6573213 -0.6569029 -0.6569029 -0.6552039 -0.6552039 -0.6551059 -0.6551059 -0.6545886 -0.6545886 -0.6544351 -0.6544351 -0.6110216 -0.6110216 -0.6110170 -0.6110170 -0.6108863 -0.6108863 -0.6108831 -0.6108831 -0.5946445 -0.5946445 -0.5945175 -0.5945175 -0.5939962 -0.5939962 -0.5935923 -0.5935923 -0.5924549 -0.5924549 -0.5917245 -0.5917245 -0.5915840 -0.5915840 -0.5902379 -0.5902379 -0.5852310 -0.5852310 -0.5846959 -0.5846959 -0.5844745 -0.5844745 -0.5835506 -0.5835506 -0.5823411 -0.5823411 -0.5814144 -0.5814144 -0.5796153 -0.5796153 -0.5786147 -0.5786147 -0.5779798 -0.5779798 -0.5774281 -0.5774281 -0.5758875 -0.5758875 -0.5751342 -0.5751342 -0.5725009 -0.5725009 -0.5724184 -0.5724184 -0.5716691 -0.5716691 -0.5715824 -0.5715824 -0.5646547 -0.5646547 -0.5593341 -0.5593341 -0.5573706 -0.5573706 -0.5572567 -0.5572567 -0.0347610 -0.0347610 -0.0347497 -0.0347497 -0.0346081 -0.0346081 -0.0345947 -0.0345947 -0.0314707 -0.0314707 -0.0314584 -0.0314584 -0.0313169 -0.0313169 -0.0313048 -0.0313048 0.0588671 0.0588671 0.0588748 0.0588748 0.0602399 0.0602399 0.0602415 0.0602415 0.1326551 0.1326551 0.1326564 0.1326564 0.1329201 0.1329201 0.1329378 0.1329378 0.1461655 0.1461655 0.1462246 0.1462246 0.1463869 0.1463869 0.1464426 0.1464426 0.1580054 0.1580055 0.1583230 0.1583230 0.1600948 0.1600948 0.1622121 0.1622121 0.1725326 0.1725326 0.1728150 0.1728150 0.1733654 0.1733654 0.1738147 0.1738147 0.1747442 0.1747442 0.1754257 0.1754257 0.1758082 0.1758082 0.1758416 0.1758417 0.2054874 0.2054874 0.2058056 0.2058056 0.2063623 0.2063623 0.2068546 0.2068546 0.2284551 0.2284551 0.2365593 0.2365593 0.2454733 0.2454733 0.2490189 0.2490189 0.2603252 0.2603252 0.2607635 0.2607635 0.2628616 0.2628616 0.2650016 0.2650016 0.2730945 0.2730945 0.2733874 0.2733874 0.2740561 0.2740561 0.2743136 0.2743136 0.3097819 0.3097819 0.3101142 0.3101143 0.3168574 0.3168574 0.3180152 0.3180152 0.3312827 0.3312827 0.3317411 0.3317411 0.3332959 0.3332959 0.3338138 0.3338138 0.3338416 0.3338416 0.3343840 0.3343840 0.3356920 0.3356920 0.3369358 0.3369358 0.3387505 0.3387505 0.3394227 0.3394227 0.3400643 0.3400643 0.3441330 0.3441330 0.3447249 0.3447250 0.3455388 0.3455388 0.3464999 0.3464999 0.3474239 0.3474239 0.3541314 0.3541314 0.3583320 0.3583320 0.3586605 0.3586605 0.3615323 0.3615324 0.3626251 0.3626251 0.3690608 0.3690609 0.3719684 0.3719684 0.3723791 0.3723791 0.3734336 0.3734336 0.3756377 0.3756377 0.3779241 0.3779241 0.3799050 0.3799050 0.3807211 0.3807211 0.3841881 0.3841881 0.3846744 0.3846744 0.3906269 0.3906269 0.3920645 0.3920645 0.3925358 0.3925358 0.3946885 0.3946885 0.3949726 0.3949726 0.3969550 0.3969550 0.3970444 0.3970444 0.3989482 0.3989482 0.3998951 0.3998951 0.4001233 0.4001233 0.4009898 0.4009898 0.4021464 0.4021464 0.4037505 0.4037505 0.4081610 0.4081610 0.4083376 0.4083376 0.4147593 0.4147593 0.4148726 0.4148726 0.4707314 0.4707314 0.4771320 0.4771320 0.4848223 0.4848223 0.4885593 0.4885593 0.4903492 0.4903492 0.4939217 0.4939217 0.4984980 0.4984980 0.5006686 0.5006686 0.5085096 0.5085096 0.5093841 0.5093841 0.5125260 0.5125261 0.5159780 0.5159780 0.5613372 0.5613372 0.5619576 0.5619576 0.5625509 0.5625509 0.5627415 0.5627415 0.5922329 0.5922329 0.5928958 0.5928958 0.5934214 0.5934214 0.5934874 0.5934874 0.6644775 0.6644775 0.6645233 0.6645233 0.6652595 0.6652595 0.6652813 0.6652813 0.6900437 0.6900437 0.6951835 0.6951835 0.6982095 0.6982095 0.6985082 0.6985082 0.7647941 0.7647941 0.7683228 0.7683228 0.7720699 0.7720699 0.7779885 0.7779885 0.7839956 0.7839956 0.7864875 0.7864875 0.7918268 0.7918268 0.7945446 0.7945446 0.7950008 0.7950008 0.7972197 0.7972197 0.8015015 0.8015015 0.8155898 0.8155898 0.8408195 0.8408195 0.8408697 0.8408697 0.8563216 0.8563216 0.8563984 0.8563984 0.8810813 0.8810813 0.8811732 0.8811732 0.8843909 0.8843909 0.8968669 0.8968669 0.9021537 0.9021537 0.9029410 0.9029410 0.9042226 0.9042226 0.9127454 0.9127454 0.9202627 0.9202627 0.9229244 0.9229244 0.9404513 0.9404513 0.9583130 0.9583130 0.9674207 0.9674207 0.9675937 0.9675937 0.9676557 0.9676557 0.9678065 0.9678065 0.9731599 0.9731599 0.9733897 0.9733897 0.9738732 0.9738732 0.9743279 0.9743279 0.9852701 0.9852701 1.0017108 1.0017108 1.0031994 1.0031994 1.0045776 1.0045776 1.0059289 1.0059289 1.0065000 1.0065000 1.0159231 1.0159231 1.0160413 1.0160413 1.0173572 1.0173572 1.0182611 1.0182611 1.0221893 1.0221893 1.0223622 1.0223622 1.0226031 1.0226031 1.0226686 1.0226686 1.0277549 1.0277549 1.0307172 1.0307172 1.0324444 1.0324444 1.0401274 1.0401274 1.0473510 1.0473510 1.0535603 1.0535603 1.0563141 1.0563141 1.0564878 1.0564878 1.0772430 1.0772430 1.0779072 1.0779072 1.0921266 1.0921266 1.1004898 1.1004898 1.1099085 1.1099085 1.1155935 1.1155935 1.1228992 1.1228992 1.1257754 1.1257754 1.1420622 1.1420622 1.1461133 1.1461133 1.1462544 1.1462544 1.1488852 1.1488852 1.1496438 1.1496438 1.1524023 1.1524023 1.1598602 1.1598602 1.1717398 1.1717398 1.1722327 1.1722327 1.1743097 1.1743097 1.1747760 1.1747760 1.1758108 1.1758108 1.1768302 1.1768302 1.1768694 1.1768694 1.1777692 1.1777692 1.1787611 1.1787611 1.1789461 1.1789461 1.1806729 1.1806729 1.1890682 1.1890682 1.1893948 1.1893948 1.1900590 1.1900590 1.1928058 1.1928058 1.1931554 1.1931554 1.1934590 1.1934590 1.1938734 1.1938734 1.1949025 1.1949025 1.2014204 1.2014204 1.2083477 1.2083477 1.2135016 1.2135016 1.2163920 1.2163920 1.2440834 1.2440834 1.2449966 1.2449966 1.2769040 1.2769040 1.2790637 1.2790637 1.2817513 1.2817513 1.2853941 1.2853941 1.2873811 1.2873811 1.2956671 1.2956671 1.2985899 1.2985899 1.3107015 1.3107015 1.3244688 1.3244688 1.3273824 1.3273824 1.3351850 1.3351850 1.3384936 1.3384936 1.3408095 1.3408095 1.3417558 1.3417558 1.3446730 1.3446730 1.3592656 1.3592656 1.3603511 1.3603511 1.3905499 1.3905499 1.4081632 1.4081632 1.4081770 1.4081770 1.4083203 1.4083203 1.4083368 1.4083368 1.4222147 1.4222147 1.4223103 1.4223103 1.4401182 1.4401182 1.4426466 1.4426466 1.4603869 1.4603869 1.4656100 1.4656100 1.4665578 1.4665578 1.4699586 1.4699586 1.4713566 1.4713566 1.4721358 1.4721358 1.4825534 1.4825534 1.4877595 1.4877595 1.4938527 1.4938527 1.4948270 1.4948270 1.4968173 1.4968173 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233566 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.044314.0399 1.0271 1.0271 1.0246 0.6740 1.2468 0.7313 1.2703 1.2703 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0358 -6.1602 5.8433 -3.1096 0.2449 -0.3243 14.0001 -3.6778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1318 0.1919 0.1306 0.2147 4.7994 0.4213 0.0398 0.2532 QXX QXY QYY QZZ UP TO R :VZZ001: -2.33341 0.00826 -2.35151 4.68491 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233839 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044514.0399 1.0271 1.0271 1.0246 0.6743 1.2468 0.7313 1.2701 1.2705 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0359 -6.1600 5.8433 -3.1096 0.2459 -0.3232 14.0001 -3.6778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1318 0.1920 0.1306 0.2145 4.7987 0.4212 0.0398 0.2533 QXX QXY QYY QZZ UP TO R :VZZ002: -2.30017 -0.00844 -2.30460 4.60477 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537748 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7791 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9183 -1.9332 5.2497 -0.6200 0.0099 -0.4614 0.0016 -0.5970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0337 0.2952 0.1583 0.2963 0.1507 0.2808 0.0127 0.2857 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20476 3.28128 3.17961 -6.38437 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538083 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9182 -1.9329 5.2495 -0.6196 0.0099 -0.4641 0.0016 -0.5954 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0336 0.2972 0.1585 0.2957 0.1512 0.2815 0.0126 0.2852 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18215 3.31132 3.21645 -6.39860 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537765 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7790 1.7790 1.7396 0.0461 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9183 -1.9331 5.2495 -0.6199 0.0099 -0.4615 0.0016 -0.5955 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0337 0.2951 0.1585 0.2960 0.1507 0.2807 0.0127 0.2855 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20160 -3.28104 3.18659 -6.38820 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.537997 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4080 0.1610 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9182 -1.9328 5.2494 -0.6196 0.0098 -0.4653 0.0016 -0.5969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0336 0.2973 0.1586 0.2959 0.1512 0.2818 0.0126 0.2852 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18811 -3.30967 3.20467 -6.39278 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.569421 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8535 0.0140 0.0034 1.3351 1.3351 1.2093 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6693 -0.7116 0.1457 -0.1472 0.0030 -1.1193 0.0007 -1.5198 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0281 0.2146 3.7078 0.2576 0.0111 0.3762 0.0027 0.3883 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80900 0.07784 -3.80862 7.61762 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568465 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8527 0.0140 0.0034 1.3350 1.3351 1.2083 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6693 -0.7110 0.1527 -0.1419 0.0030 -1.1174 0.0007 -1.5190 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0280 0.2145 3.7000 0.2582 0.0111 0.3763 0.0027 0.3879 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82806 0.04502 -3.83586 7.66391 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568254 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6973 3.8524 0.0140 0.0034 1.3347 1.3347 1.2089 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6692 -0.7112 0.1465 -0.1465 0.0030 -1.1164 0.0007 -1.5146 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0281 0.2137 3.7059 0.2577 0.0111 0.3759 0.0027 0.3881 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80772 -0.04739 -3.81010 7.61782 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.569325 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8535 0.0140 0.0034 1.3353 1.3354 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6693 -0.7113 0.1505 -0.1435 0.0030 -1.1211 0.0007 -1.5218 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0281 0.2156 3.7030 0.2582 0.0111 0.3767 0.0027 0.3882 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82990 -0.07828 -3.83829 7.66819 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.696993 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9510 0.0381 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6577 -0.8114 0.2297 -0.1648 0.0064 -1.6324 0.0019 -2.1371 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0367 0.2556 3.7213 0.2764 0.0317 0.4233 0.0079 0.3930 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12950 -8.35967 3.12960 -6.25910 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697932 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9519 0.0381 0.0098 1.3129 1.3129 1.4045 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6577 -0.8117 0.2308 -0.1642 0.0064 -1.6336 0.0019 -2.1354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0368 0.2562 3.7210 0.2772 0.0317 0.4234 0.0079 0.3933 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13305 -8.36408 3.13185 -6.26489 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.023232 :SUM : SUM OF EIGENVALUES = -766.023432030 :XSUM : SUM OF EIGENVALUES = -766.589505550 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1230610802 Phidc= 93.8449570866 Eimp-TrlogGimp= -42.975708874 Tr(Sigma*G)/2-Phidc= -50.7218960064 = 17.5242088209 sum_i Sigma_oo(i)*n(i)/2= 43.3633932775 *n/2= 44.0900435597 :EORB -29.8239273782 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 22.291328382 0.000000000 0.000000000 22.291328382 :1S 001: 1S -5586.651653176 Ry :2S 001: 2S -975.843137044 Ry :2PP001: 2P* -934.623628603 Ry :2P 001: 2P -814.978948865 Ry :3S 001: 3S -227.562424528 Ry :3PP001: 3P* -209.124759033 Ry :3P 001: 3P -182.925313355 Ry :3DD001: 3D* -152.197095990 Ry :3D 001: 3D -146.536376046 Ry :4S 001: 4S -47.857788778 Ry :4PP001: 4P* -40.081597191 Ry :4P 001: 4P -33.885114892 Ry :4DD001: 4D* -21.153585976 Ry :4D 001: 4D -20.003428976 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.994782812 0.000000000 0.000000000 -24.994782812 :1S 002: 1S -5586.651753052 Ry :2S 002: 2S -975.843231584 Ry :2PP002: 2P* -934.623724330 Ry :2P 002: 2P -814.979043815 Ry :3S 002: 3S -227.562509476 Ry :3PP002: 3P* -209.124844727 Ry :3P 002: 3P -182.925397913 Ry :3DD002: 3D* -152.197182386 Ry :3D 002: 3D -146.536462079 Ry :4S 002: 4S -47.857856936 Ry :4PP002: 4P* -40.081665116 Ry :4P 002: 4P -33.885180446 Ry :4DD002: 4D* -21.153650697 Ry :4D 002: 4D -20.003492896 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 95.020039767 0.000000000 0.000000000 95.020039767 :1S 003: 1S -1169.832121858 Ry :2S 003: 2S -157.442757772 Ry :2PP003: 2P* -143.181024495 Ry :2P 003: 2P -138.153014139 Ry :3S 003: 3S -23.441601801 Ry :3PP003: 3P* -18.262823224 Ry :3P 003: 3P -17.492059682 Ry :3DD003: 3D* -8.405216413 Ry :3D 003: 3D -8.270722138 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.655736996 0.000000000 0.000000000 86.655736996 :1S 004: 1S -1169.831776786 Ry :2S 004: 2S -157.442401439 Ry :2PP004: 2P* -143.180668877 Ry :2P 004: 2P -138.152658360 Ry :3S 004: 3S -23.441250156 Ry :3PP004: 3P* -18.262471361 Ry :3P 004: 3P -17.491707849 Ry :3DD004: 3D* -8.404863292 Ry :3D 004: 3D -8.270369028 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.416552030 0.000000000 0.000000000 94.416552030 :1S 005: 1S -1169.832049418 Ry :2S 005: 2S -157.442685624 Ry :2PP005: 2P* -143.180952260 Ry :2P 005: 2P -138.152941918 Ry :3S 005: 3S -23.441531063 Ry :3PP005: 3P* -18.262752463 Ry :3P 005: 3P -17.491988951 Ry :3DD005: 3D* -8.405145573 Ry :3D 005: 3D -8.270651309 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 87.203970193 0.000000000 0.000000000 87.203970193 :1S 006: 1S -1169.831728741 Ry :2S 006: 2S -157.442352583 Ry :2PP006: 2P* -143.180620185 Ry :2P 006: 2P -138.152609641 Ry :3S 006: 3S -23.441199510 Ry :3PP006: 3P* -18.262420740 Ry :3P 006: 3P -17.491657188 Ry :3DD006: 3D* -8.404812723 Ry :3D 006: 3D -8.270318446 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.756103018 0.000000000 0.000000000 265.756103018 :1S 007: 1S -36.591885286 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.581676046 0.000000000 0.000000000 266.581676046 :1S 008: 1S -36.590969348 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786012458 0.000000000 0.000000000 265.786012458 :1S 009: 1S -36.591103819 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.567030592 0.000000000 0.000000000 266.567030592 :1S 010: 1S -36.591559834 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.667835476 -180.090011458 -180.055908597 -1.778757684 :1S 011: 1S -36.638109872 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.580708007 -179.994245310 -180.028337958 1.790552159 :1S 012: 1S -36.638677263 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.696131 0.000000 5496469.236306 5504166.932437 :RTO002: 2 7697.764891 0.000000 5496469.259571 5504167.024462 :RTO003: 3 163.937574 0.000000 72195.838736 72359.776310 :RTO004: 4 163.917755 0.000000 72195.839098 72359.756853 :RTO005: 5 163.937980 0.000000 72195.838679 72359.776659 :RTO006: 6 163.916868 0.000000 72195.839183 72359.756051 :RTO007: 7 15.119439 0.000000 304.084730 319.204169 :RTO008: 8 15.116903 0.000000 304.084471 319.201374 :RTO009: 9 15.117990 0.000000 304.084377 319.202367 :RTO010: 10 15.118433 0.000000 304.084795 319.203227 :RTO011: 11 14.964501 0.000000 304.065361 319.029862 :RTO012: 12 14.965827 0.000000 304.065663 319.031490 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2852616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335525 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2338251 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5375751 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379100 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5375920 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378241 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5694205 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5684654 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5682539 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5693247 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6969927 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6979320 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01963 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2749305 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2336492 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335913 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376718 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379140 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376529 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379315 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5686901 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5691273 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5690489 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5687977 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6969299 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6966665 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005630 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008330 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000553 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000217 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000489 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000663 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0009905 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0009140 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0010639 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0007394 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0004119 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0013814 :DIS : CHARGE DISTANCE ( 0.0013814 for atom 12 spin 1) 0.0006345 :BIG check (qbig,qrms,qtot) 0.460D-03 0.557D-03 0.634D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 8.980E-03 % :CHARG: CLM CHARGE /ATOM 70.45960 DISTAN 8.112E-04 % Step History 1 3.5000E-02 1.0158E+00 1.0000E+00 5.0000E-01 2 1.7500E-02 9.0588E-01 1.0000E+00 1.0000E+00 3 1.8213E-02 9.8849E-01 9.9916E-01 1.0000E+00 4 1.8686E-02 1.1949E+00 9.5946E-01 1.0000E+00 5 1.7226E-02 6.3706E-01 7.2898E-01 9.3891E-01 6 2.0009E-02 1.0000E+00 6.0485E-01 1.0000E+00 :INFO : Number of Memory Steps 6 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.919202E+00 0.000000E+00 4.779412E-01 5.043523E+00 7.954316E+00 0.000000E+00 2 5.179867E-03 0.000000E+00 4.993341E-01 8.418407E-01 8.553769E-01 0.000000E+00 3 1.431844E-03 0.000000E+00 5.831458E-01 9.187810E-02 9.254654E-02 0.000000E+00 4 3.050036E-04 0.000000E+00 5.271163E-01 2.146378E-02 2.256710E-02 0.000000E+00 5 1.515094E-12 0.000000E+00 2.661090E-01 1.015467E-03 1.067513E-03 0.000000E+00 6 3.728511E-05 0.000000E+00 5.725093E-01 2.790751E-04 2.811896E-04 0.000000E+00 :INFO : / 0.166D+01 0.173D+01 :INFO : Ratio Explained 2.795E-05 Expected diagonalization 3.2295E-04 2.5000E-04 :INFO : Singular value 7.955E+00 Weight 1.000E+00 Projections 2.092E-02 9.378E-05 :INFO : Singular value 8.553E-01 Weight 1.000E+00 Projections 5.523E-02 4.011E-03 :INFO : Singular value 9.255E-02 Weight 1.000E+00 Projections -1.143E-02 4.015E-03 :INFO : Singular value 2.257E-02 Weight 9.999E-01 Projections -2.351E-02 2.467E-02 :INFO : Singular value 1.068E-03 Weight 9.480E-01 Projections 2.601E-02 -8.276E-02 :INFO : Singular value 2.812E-04 Weight 5.585E-01 Projections -5.579E-02 2.170E-02 :INFOA : Angle/Mag Pratt to MSEC Cauchy 65.65 2.577E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 75.67 1.471E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.85 :INFO : Bounds 0.271D-01 0.200D+00 0.181D+00 0.271D-01 :DIRM : MEMORY 6/8 RESCALE 8.99 RED 0.616 PRED 0.605 NEXT 0.828 COND 8.81E-01 :INFOA : Angle MSEC to MSR1 Full 22.16 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.087E-03 |PRATT|= 6.024E-03 ANGLE= 53.6 DEGREES :DIRQ : |MSR1|= 1.171E-03 |PRATT|= 6.859E-03 ANGLE= 53.0 DEGREES :DIR : |MSR1|= 1.598E-03 |PRATT|= 9.129E-03 ANGLE= 53.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.027 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2742280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2336385 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335763 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376648 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379178 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376495 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379264 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5687136 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5691068 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5690201 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5688120 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6969668 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6967418 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.27899762 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.021 0.000 0.000 -6.021 partial forces :FOR002: 2.ATOM 7.413 0.000 0.000 7.413 partial forces :FOR003: 3.ATOM 2.725 0.000 0.000 2.725 partial forces :FOR004: 4.ATOM 2.580 0.000 0.000 2.580 partial forces :FOR005: 5.ATOM 2.972 0.000 0.000 2.972 partial forces :FOR006: 6.ATOM 2.541 0.000 0.000 2.541 partial forces :FOR007: 7.ATOM 83.529 0.000 0.000 -83.529 partial forces :FOR008: 8.ATOM 83.830 0.000 0.000 -83.830 partial forces :FOR009: 9.ATOM 83.236 0.000 0.000 -83.236 partial forces :FOR010: 10.ATOM 84.240 0.000 0.000 -84.240 partial forces :FOR011: 11.ATOM 84.706 60.027 59.760 0.726 partial forces :FOR012: 12.ATOM 84.916 59.906 60.175 -1.009 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.021 partial forces :FCA002: 2.ATOM 0.000 0.000 7.413 partial forces :FCA003: 3.ATOM 0.000 0.000 2.725 partial forces :FCA004: 4.ATOM 0.000 0.000 2.580 partial forces :FCA005: 5.ATOM 0.000 0.000 2.972 partial forces :FCA006: 6.ATOM 0.000 0.000 2.541 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.529 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.830 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.236 partial forces :FCA010: 10.ATOM 0.000 0.000 -84.240 partial forces :FCA011: 11.ATOM 60.027 59.760 0.726 partial forces :FCA012: 12.ATOM 59.906 60.175 -1.009 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.020595971 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 7.413479276 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.724954119 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.579634017 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.972271129 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.541368000 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.529336798 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.830265259 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.235651850 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -84.240119564 partial forces :FGL011: 11.ATOM 60.027071462 59.760128791 0.726114542 partial forces :FGL012: 12.ATOM 59.906272113 60.174796369 -1.008542748 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE088: 88. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10468E+00 :EFG001: EFG = 4.48745 *10**21 V / m**2 V20 TOT/SRF= 3.88625 -0.07054 V22 TOT/SRF= 0.01012 0.00010 V22M TOT/SRF= -0.00915 0.00011 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.23361 -0.00915 0.00000 -2.23008 0.00000 0.00000 -0.00915 -2.25384 0.00000 0.00000 -2.25737 0.00000 0.00000 0.00000 4.48745 0.00000 0.00000 4.48745 MAIN DIRECTIONS OF THE EFG 1.0000 0.3852 0.0000 -0.3852 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 21.1 :ETA001: ASYMM. ETA = 0.00608 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10465E+00 :EFG002: EFG = 4.52841 *10**21 V / m**2 V20 TOT/SRF= 3.92172 -0.07072 V22 TOT/SRF= 0.00038 -0.00005 V22M TOT/SRF= 0.00949 -0.00011 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.26383 0.00949 0.00000 -2.25471 0.00000 0.00000 0.00949 -2.26458 0.00000 0.00000 -2.27371 0.00000 0.00000 0.00000 4.52841 0.00000 0.00000 4.52841 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9610 0.0000 0.9610 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 43.9 :ETA002: ASYMM. ETA = 0.00420 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23909E+00 :EFG003: EFG = 6.51197 *10**21 V / m**2 V20 TOT/SRF= -5.55539 -0.03576 V22 TOT/SRF= 0.00370 0.00011 V22M TOT/SRF= 3.30456 0.02736 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21110 3.30456 0.00000 6.51197 0.00000 0.00000 3.30456 3.20371 0.00000 0.00000 -0.09716 0.00000 0.00000 0.00000 -6.41481 0.00000 0.00000 -6.41481 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9989 0.0000 0.9989 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 45.0 :ETA003: ASYMM. ETA = 0.97016 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23942E+00 :EFG004: EFG = 6.54039 *10**21 V / m**2 V20 TOT/SRF= -5.56054 -0.03583 V22 TOT/SRF= -0.00753 -0.00012 V22M TOT/SRF= 3.33000 0.02740 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20285 3.33000 0.00000 -0.11963 0.00000 0.00000 3.33000 3.21791 0.00000 0.00000 6.54039 0.00000 0.00000 0.00000 -6.42076 0.00000 0.00000 -6.42076 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96342 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23915E+00 :EFG005: EFG = 6.50506 *10**21 V / m**2 V20 TOT/SRF= -5.55249 -0.03578 V22 TOT/SRF= 0.01568 0.00007 V22M TOT/SRF= -3.29929 -0.02740 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.22141 -3.29929 0.00000 6.50506 0.00000 0.00000 -3.29929 3.19006 0.00000 0.00000 -0.09360 0.00000 0.00000 0.00000 -6.41146 0.00000 0.00000 -6.41146 MAIN DIRECTIONS OF THE EFG 1.0000 0.9953 0.0000 -0.9953 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97122 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23945E+00 :EFG006: EFG = 6.54533 *10**21 V / m**2 V20 TOT/SRF= -5.56573 -0.03580 V22 TOT/SRF= -0.01721 -0.00005 V22M TOT/SRF= -3.33191 -0.02737 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19617 -3.33191 0.00000 -0.11858 0.00000 0.00000 -3.33191 3.23058 0.00000 0.00000 6.54533 0.00000 0.00000 0.00000 -6.42675 0.00000 0.00000 -6.42675 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9948 0.0000 0.9948 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96377 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68760E+00 :EFG007: EFG = 8.24074 *10**21 V / m**2 V20 TOT/SRF= 7.13669 0.51752 V22 TOT/SRF= -0.00051 0.00014 V22M TOT/SRF= 0.07763 0.00097 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12088 0.07763 0.00000 -4.19800 0.00000 0.00000 0.07763 -4.11986 0.00000 0.00000 -4.04274 0.00000 0.00000 0.00000 8.24074 0.00000 0.00000 8.24074 MAIN DIRECTIONS OF THE EFG 1.0000 0.9935 0.0000 -0.9935 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.8 :ETA007: ASYMM. ETA = 0.01884 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68798E+00 :EFG008: EFG = 8.29241 *10**21 V / m**2 V20 TOT/SRF= 7.18144 0.51786 V22 TOT/SRF= 0.00525 -0.00009 V22M TOT/SRF= 0.04572 0.00075 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14096 0.04572 0.00000 -4.10018 0.00000 0.00000 0.04572 -4.15146 0.00000 0.00000 -4.19223 0.00000 0.00000 0.00000 8.29241 0.00000 0.00000 8.29241 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8917 0.0000 0.8917 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 41.7 :ETA008: ASYMM. ETA = 0.01110 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68780E+00 :EFG009: EFG = 8.24324 *10**21 V / m**2 V20 TOT/SRF= 7.13886 0.51745 V22 TOT/SRF= 0.00099 0.00012 V22M TOT/SRF= -0.04714 -0.00082 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12063 -0.04714 0.00000 -4.07447 0.00000 0.00000 -0.04714 -4.12261 0.00000 0.00000 -4.16877 0.00000 0.00000 0.00000 8.24324 0.00000 0.00000 8.24324 MAIN DIRECTIONS OF THE EFG 1.0000 0.9792 0.0000 -0.9792 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.4 :ETA009: ASYMM. ETA = 0.01144 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68788E+00 :EFG010: EFG = 8.28687 *10**21 V / m**2 V20 TOT/SRF= 7.17664 0.51791 V22 TOT/SRF= 0.00347 -0.00005 V22M TOT/SRF= -0.07881 -0.00093 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.13996 -0.07881 0.00000 -4.06455 0.00000 0.00000 -0.07881 -4.14690 0.00000 0.00000 -4.22232 0.00000 0.00000 0.00000 8.28687 0.00000 0.00000 8.28687 MAIN DIRECTIONS OF THE EFG 1.0000 0.9569 0.0000 -0.9569 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.7 :ETA010: ASYMM. ETA = 0.01904 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55255E+00 :EFG011: EFG = 12.74351 *10**21 V / m**2 V20 TOT/SRF= -5.94024 -0.47976 V22 TOT/SRF= -0.00068 0.00002 V22M TOT/SRF= -9.31388 -0.87278 V21 TOT/SRF= -0.07767 -0.00080 V21M TOT/SRF= -0.11403 -0.00142 3.42892 -9.31388 -0.07767 12.74351 0.00000 0.00000 -9.31388 3.43027 -0.11403 0.00000 -5.86578 0.00000 -0.07767 -0.11403 -6.85920 0.00000 0.00000 -6.87772 MAIN DIRECTIONS OF THE EFG -0.9999 1.0000 0.0956 1.0000 0.9996 0.0974 -0.0019 -0.1929 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07941 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55243E+00 :EFG012: EFG = 12.74205 *10**21 V / m**2 V20 TOT/SRF= -5.94432 -0.47976 V22 TOT/SRF= 0.00132 -0.00002 V22M TOT/SRF= -9.31004 -0.87280 V21 TOT/SRF= 0.07112 0.00075 V21M TOT/SRF= 0.11539 0.00145 3.43328 -9.31004 0.07112 12.74205 0.00000 0.00000 -9.31004 3.43064 0.11539 0.00000 -6.88130 0.00000 0.07112 0.11539 -6.86391 0.00000 0.00000 -5.86075 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0918 1.0000 -0.9999 -0.0941 0.9997 -0.0023 1.0000 0.1859 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.08009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 29.290941409 0.000000000 0.000000000 -29.290941409 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.930546041 0.000000000 0.000000000 31.930546041 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 92.388261603 0.000000000 0.000000000 -92.388261603 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.102697813 0.000000000 0.000000000 -84.102697813 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.618669845 0.000000000 0.000000000 -91.618669845 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.853546859 0.000000000 0.000000000 -84.853546859 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 349.147701604 0.000000000 0.000000000 -349.147701604 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.322930748 0.000000000 0.000000000 -350.322930748 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.898723887 0.000000000 0.000000000 -348.898723887 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.647787121 0.000000000 0.000000000 -350.647787121 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.194114219 239.973401106 239.706243614 2.516079280 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.504294025 239.923242667 240.191786597 -2.812283918 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1256146E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1256146E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1256540E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1256540E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4536296E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4536296E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4542630E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4542630E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4536443E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4536443E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4542358E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4542358E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8257885E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8257885E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8231009E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8231009E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8253925E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8253925E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8236705E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8236705E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1448535E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1448535E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1448708E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1448708E-02 :DEN : DENSITY INTEGRAL = -154607.48690985 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62168 0.62168 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01793 -1.01784 :VZERO:v0,v0c,v0x 0.16707 0.62168 -0.45461 v5,v5c,v5x 0.16707 0.62168 -0.45461 :VZERY:v0,v0c,v0x -1.94264 -1.01793 -0.92471 v5,v5c,v5x -1.94255 -1.01784 -0.92471 :VZERX:v0,v0c,v0x -0.06894 0.52202 -0.59095 v5,v5c,v5x -0.06894 0.52202 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 151 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 155 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6828 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 138 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 148 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 152 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6828 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9934 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 161 LOCAL ORBITAL :E1_0004: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 173 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 165 LOCAL ORBITAL :E1_0005: E( 1)= -0.6124 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 170 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 168 LOCAL ORBITAL :E1_0006: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 175 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6799 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 196 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6794 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 193 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6797 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7704 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 194 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984876 -6.2984849 -6.2984847 -6.2984823 -6.2981855 :EIG00006: -6.2981854 -6.2981840 -6.2981839 -3.6854200 -3.6854089 :EIG00011: -3.6854069 -3.6854013 -3.6853957 -3.6853917 -3.6853751 :EIG00016: -3.6853738 -3.6853129 -3.6853098 -3.6853058 -3.6853048 :EIG00021: -3.6853003 -3.6852940 -3.6852933 -3.6852858 -3.6852571 :EIG00026: -3.6852329 -3.6852207 -3.6851929 -3.6851757 -3.6851654 :EIG00031: -3.6851629 -3.6851360 -3.6786242 -3.6786214 -3.6786182 :EIG00036: -3.6786088 -3.6785440 -3.6785379 -3.6785367 -3.6785326 :EIG00041: -3.6772778 -3.6772674 -3.6772636 -3.6772589 -3.6772555 :EIG00046: -3.6772532 -3.6772493 -3.6772398 -3.6772241 -3.6772209 :EIG00051: -3.6772163 -3.6772133 -3.6772107 -3.6772036 -3.6772031 :EIG00056: -3.6771932 -3.6683056 -3.6683014 -3.6682964 -3.6682864 :EIG00061: -3.6682567 -3.6682478 -3.6682326 -3.6682131 -3.1244418 :EIG00066: -3.1244409 -3.1244275 -3.1244224 -3.1244155 -3.1244095 :EIG00071: -3.1243954 -3.1243917 -3.1231091 -3.1230971 -3.1230771 :EIG00076: -3.1230727 -3.1230624 -3.1230558 -3.1230511 -3.1230395 :EIG00081: -3.1184788 -3.1184523 -3.1184462 -3.1184133 -3.1183859 :EIG00086: -3.1183857 -3.1183686 -3.1183674 -1.9415620 -1.9413106 :EIG00091: -1.9408919 -1.9405245 -1.9377295 -1.9373741 -1.9370154 :EIG00096: -1.9368911 -1.9367554 -1.9367392 -1.9366710 -1.9365377 :EIG00101: -1.9358449 -1.9358411 -1.9358376 -1.9358358 -0.8932763 :EIG00106: -0.8924779 -0.8913652 -0.8905950 -0.8341915 -0.8341878 :EIG00111: -0.8340937 -0.8340908 -0.8017900 -0.8017459 -0.8015891 :EIG00116: -0.8015095 -0.8007336 -0.8007213 -0.8005073 -0.8005027 :EIG00121: -0.7471242 -0.7459306 -0.7416082 -0.7413124 -0.7412562 :EIG00126: -0.7392221 -0.7392183 -0.7339714 -0.7250644 -0.7229310 :EIG00131: -0.7229105 -0.7219896 -0.7205117 -0.7204934 -0.7196302 :EIG00136: -0.7195117 -0.6441867 -0.6441851 -0.6416634 -0.6416437 :EIG00141: -0.6372309 -0.6371932 -0.6322137 -0.6321980 -0.6277756 :EIG00146: -0.6277702 -0.6258036 -0.6257886 -0.6236505 -0.6236237 :EIG00151: -0.6223405 -0.6222971 -0.6200396 -0.6199208 -0.6176630 :EIG00156: -0.6174682 -0.6144330 -0.6141789 -0.6140828 -0.6118841 :EIG00161: -0.6090431 -0.6078515 -0.6042250 -0.6023491 -0.6017003 :EIG00166: -0.6013920 -0.6013294 -0.6010903 -0.6002775 -0.5980646 :EIG00171: -0.5979680 -0.5969722 -0.5964567 -0.5960673 -0.5960450 :EIG00176: -0.5947688 -0.5920040 -0.5919707 -0.5896604 -0.5896140 :EIG00181: -0.5799779 -0.5747978 -0.5740250 -0.5731523 -0.0334327 :EIG00186: -0.0334202 -0.0333366 -0.0333198 -0.0287589 -0.0287460 :EIG00191: -0.0286612 -0.0286490 0.0583338 0.0583408 0.0596523 :EIG00196: 0.0596527 0.1403858 0.1404051 0.1412658 0.1413297 :EIG00201: 0.1431270 0.1431817 0.1441657 0.1441762 0.1613408 :EIG00206: 0.1617760 0.1638625 0.1663579 0.1693595 0.1693613 :EIG00211: 0.1727194 0.1727201 0.1870988 0.1873151 0.1878615 :EIG00216: 0.1884666 0.1916709 0.1920298 0.1925229 0.1929077 :EIG00221: 0.2248765 0.2340270 0.2447720 0.2495886 0.2687261 :EIG00226: 0.2687910 0.2692699 0.2693152 0.2697219 0.2701873 :EIG00231: 0.2707075 0.2724018 0.3099730 0.3102736 0.3173198 :EIG00236: 0.3184052 0.3318104 0.3318640 0.3332956 0.3341205 :EIG00241: 0.3355391 0.3356469 0.3364586 0.3377551 0.3378650 :EIG00246: 0.3385165 0.3393393 0.3435207 0.3445239 0.3460724 :EIG00251: 0.3468356 0.3474114 0.3538698 0.3601001 0.3602239 :EIG00256: 0.3630587 0.3642979 0.3685499 0.3718276 0.3723097 :EIG00261: 0.3734503 0.3755974 0.3794594 0.3814431 0.3815804 :EIG00266: 0.3844312 0.3861037 0.3906913 0.3927448 0.3935272 :EIG00271: 0.3953691 0.3957909 0.3961181 0.3977638 0.3989537 :EIG00276: 0.3994233 0.3996320 0.3997828 0.4021529 0.4027249 :EIG00281: 0.4081866 0.4082882 0.4147953 0.4148104 0.4812279 :EIG00286: 0.4812635 0.4874347 0.4876187 0.4960492 0.4962471 :EIG00291: 0.5010971 0.5012935 0.5017132 0.5017284 0.5021263 :EIG00296: 0.5021964 0.5773656 0.5776635 0.5780219 0.5784176 :EIG00301: 0.5792654 0.5801605 0.5803251 0.5805114 0.6605643 :EIG00306: 0.6605787 0.6613659 0.6614961 0.6855893 0.6904167 :EIG00311: 0.6931611 0.6933251 0.7647831 0.7679527 0.7720445 :EIG00316: 0.7778199 0.7834890 0.7836947 0.7874677 0.7901627 :EIG00321: 0.7908771 0.7971539 0.8000778 0.8155372 0.8407563 :EIG00326: 0.8407898 0.8561823 0.8562447 0.8809030 0.8809758 :EIG00331: 0.8843949 0.8969297 0.9019459 0.9027217 0.9042136 :EIG00336: 0.9127706 0.9202511 0.9229347 0.9404362 0.9582904 :EIG00341: 0.9674367 0.9675977 0.9676127 0.9678106 0.9693002 :EIG00346: 0.9694953 0.9699648 0.9704287 0.9852532 1.0017427 :EIG00351: 1.0031826 1.0046757 1.0060825 1.0065261 1.0159742 :EIG00356: 1.0165792 1.0170579 1.0170821 1.0220639 1.0223021 :EIG00361: 1.0223154 1.0223893 1.0276063 1.0306328 1.0322158 :EIG00366: 1.0399126 1.0470533 1.0534018 1.0561924 1.0563225 :EIG00371: 1.0772434 1.0778144 1.0921293 1.1004918 1.1099348 :EIG00376: 1.1156678 1.1237284 1.1249747 1.1419340 1.1463140 :EIG00381: 1.1463840 1.1487002 1.1494142 1.1519501 1.1596281 :EIG00386: 1.1716931 1.1722533 1.1742472 1.1750820 1.1755694 :EIG00391: 1.1766634 1.1769584 1.1776195 1.1786018 1.1788415 :EIG00396: 1.1806184 1.1892357 1.1894243 1.1900446 1.1929802 :EIG00401: 1.1930275 1.1934118 1.1938071 1.1946876 1.2014152 :EIG00406: 1.2080618 1.2136365 1.2160360 1.2441343 1.2448580 :EIG00411: 1.2769071 1.2790517 1.2817695 1.2853794 1.2874050 :EIG00416: 1.2956461 1.2985665 1.3106886 1.3244907 1.3274449 :EIG00421: 1.3351372 1.3385201 1.3407816 1.3417314 1.3446546 :EIG00426: 1.3592825 1.3603469 1.3905328 1.4081252 1.4081813 :EIG00431: 1.4082886 1.4082936 1.4231721 1.4232910 1.4416243 :EIG00436: 1.4432828 1.4617385 1.4654264 1.4660898 1.4715862 :EIG00441: 1.4720485 1.4734667 1.4875223 1.4931338 1.4951336 :EIG00446: 1.4979978 1.4997839 1.5147372 1.5293056 1.5357745 :EIG00451: 1.5384483 1.5442145 1.5583076 1.5607237 1.5622301 :EIG00456: 1.5630137 1.5631960 1.5676879 1.5692487 1.5699628 :EIG00461: 1.5726646 1.5732784 1.5750888 1.5751928 1.5948262 :EIG00466: 1.5969265 1.6148238 1.6197922 1.6238446 1.6362258 :EIG00471: 1.6505580 1.6509058 1.6606038 1.6711886 1.6771394 :EIG00476: 1.6826525 1.6831617 1.6860822 1.6877848 1.7016043 :EIG00481: 1.7133772 1.7190977 1.7274730 1.7491724 1.7717150 :EIG00486: 1.7745272 1.8006031 1.8008944 1.8044326 1.8056263 :EIG00491: 1.8213687 1.8229491 1.8286140 1.8318847 1.8320410 :EIG00496: 1.8515383 1.8568253 1.8579796 1.8690427 1.8794971 :EIG00501: 1.8950692 1.9016457 1.9023814 1.9077016 1.9112200 :EIG00506: 1.9114505 1.9257816 1.9407397 1.9440967 1.9470138 :EIG00511: 1.9487540 1.9499924 1.9606629 1.9617393 1.9725561 :EIG00516: 1.9787600 1.9801243 1.9824974 1.9866973 1.9964478 :EIG00521: 2.0051197 2.0113884 2.0120428 2.0122345 2.0187721 :EIG00526: 2.0189837 2.0231531 2.0277080 2.0297177 2.0308472 :EIG00531: 2.0336512 2.0361448 2.0399969 2.0410440 2.0412143 :EIG00536: 2.0443114 2.0476843 2.0506404 2.0555062 2.0589220 :EIG00541: 2.0606386 2.0697595 2.0775088 2.0783846 2.0852513 :EIG00546: 2.0868265 2.0899119 2.0931747 2.0973838 2.0993062 :EIG00551: 2.1021485 2.1032046 2.1035855 2.1106882 2.1111797 :EIG00556: 2.1148913 2.1155824 2.1164130 2.1165617 2.1264906 :EIG00561: 2.1276891 2.1292643 2.1299233 2.1414221 2.1426989 :EIG00566: 2.1448527 2.1486817 2.1554574 2.1646458 2.1708518 :EIG00571: 2.1737120 2.1817087 2.1956869 2.1972441 2.2056567 :EIG00576: 2.2272118 2.2536587 2.2556519 2.2621920 2.2649525 :EIG00581: 2.2652307 2.2715627 2.2730325 2.2765476 2.2785147 :EIG00586: 2.2786926 2.2797195 2.2951355 2.2960691 2.2981273 :EIG00591: 2.2982748 2.3056952 2.3073733 2.3120549 2.3130843 :EIG00596: 2.3167665 2.3172556 2.3178647 2.3322302 2.3348190 :EIG00601: 2.3431162 2.3484572 2.3493566 2.3508418 2.3570819 :EIG00606: 2.3577136 2.3592469 2.3615064 2.3617365 2.3631137 :EIG00611: 2.3685093 2.3732504 2.3798370 2.3812919 2.3886570 :EIG00616: 2.3923549 2.3996191 2.3997830 2.4006044 2.4025646 :EIG00621: 2.4066549 2.4125326 2.4135190 2.4152666 2.4171966 :EIG00626: 2.4186639 2.4233482 2.4234398 2.4367519 2.4367736 :EIG00631: 2.4403800 2.4419935 2.4460423 2.4468464 2.4599316 :EIG00636: 2.4629525 2.4639033 2.4642642 2.4729485 2.4754731 :EIG00641: 2.4770068 2.4796706 2.4816521 2.4861088 2.4889180 :EIG00646: 2.4889974 2.4957872 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984876 -6.2984876 -6.2984849 -6.2984849 -6.2984847 -6.2984847 -6.2984823 -6.2984823 -6.2981855 -6.2981855 -6.2981854 -6.2981854 -6.2981840 -6.2981840 -6.2981839 -6.2981839 -3.8136180 -3.8136180 -3.8135978 -3.8135978 -3.8135884 -3.8135884 -3.8135580 -3.8135580 -3.8135290 -3.8135290 -3.8135258 -3.8135258 -3.8135215 -3.8135215 -3.8135014 -3.8135014 -3.8134543 -3.8134543 -3.8134496 -3.8134496 -3.8134412 -3.8134412 -3.8134336 -3.8134336 -3.8133646 -3.8133646 -3.8133601 -3.8133601 -3.8133593 -3.8133593 -3.8133562 -3.8133562 -3.8046238 -3.8046238 -3.8046156 -3.8046156 -3.8046113 -3.8046113 -3.8045980 -3.8045980 -3.8045682 -3.8045682 -3.8045646 -3.8045646 -3.8045618 -3.8045618 -3.8045463 -3.8045463 -3.7062736 -3.7062736 -3.7061157 -3.7061157 -3.7059939 -3.7059939 -3.7059714 -3.7059714 -3.7052506 -3.7052506 -3.7051295 -3.7051295 -3.7051243 -3.7051242 -3.7049628 -3.7049628 -3.5869409 -3.5869409 -3.5869223 -3.5869223 -3.5869094 -3.5869094 -3.5868885 -3.5868885 -3.5868372 -3.5868372 -3.5868312 -3.5868312 -3.5868279 -3.5868279 -3.5868166 -3.5868166 -3.5828431 -3.5828431 -3.5828317 -3.5828317 -3.5828292 -3.5828292 -3.5828024 -3.5828024 -3.5827520 -3.5827520 -3.5827469 -3.5827469 -3.5827459 -3.5827459 -3.5827343 -3.5827343 -3.5816817 -3.5816817 -3.5816750 -3.5816750 -3.5816665 -3.5816665 -3.5816603 -3.5816603 -3.5816234 -3.5816234 -3.5816148 -3.5816148 -3.5816126 -3.5816126 -3.5816044 -3.5816044 -3.5741213 -3.5741213 -3.5741136 -3.5741136 -3.5741074 -3.5741074 -3.5740961 -3.5740961 -3.5740671 -3.5740671 -3.5740629 -3.5740629 -3.5740560 -3.5740560 -3.5740385 -3.5740385 -2.8441122 -2.8441122 -2.8440561 -2.8440561 -2.8440239 -2.8440239 -2.8439645 -2.8439645 -2.8415330 -2.8415330 -2.8414907 -2.8414907 -2.8414817 -2.8414817 -2.8414705 -2.8414705 -2.8387261 -2.8387261 -2.8386655 -2.8386655 -2.8386310 -2.8386310 -2.8386175 -2.8386174 -2.8383776 -2.8383776 -2.8383665 -2.8383665 -2.8383334 -2.8383334 -2.8383192 -2.8383192 -1.9415618 -1.9415618 -1.9413094 -1.9413094 -1.9408887 -1.9408887 -1.9405193 -1.9405193 -1.9377290 -1.9377290 -1.9373720 -1.9373720 -1.9370127 -1.9370127 -1.9368895 -1.9368895 -1.9367553 -1.9367553 -1.9367390 -1.9367390 -1.9366699 -1.9366699 -1.9365348 -1.9365348 -1.9358449 -1.9358449 -1.9358411 -1.9358411 -1.9358376 -1.9358376 -1.9358358 -1.9358358 -0.8937100 -0.8937100 -0.8929127 -0.8929127 -0.8918053 -0.8918053 -0.8910419 -0.8910419 -0.8348638 -0.8348638 -0.8348608 -0.8348608 -0.8347610 -0.8347610 -0.8347596 -0.8347596 -0.8045257 -0.8045257 -0.8045001 -0.8045001 -0.8044616 -0.8044616 -0.8044164 -0.8044164 -0.7981937 -0.7981937 -0.7981673 -0.7981673 -0.7981372 -0.7981372 -0.7981261 -0.7981261 -0.7486931 -0.7486931 -0.7476857 -0.7476857 -0.7434843 -0.7434843 -0.7422902 -0.7422902 -0.7422798 -0.7422798 -0.7403102 -0.7403102 -0.7402906 -0.7402906 -0.7360326 -0.7360326 -0.7259806 -0.7259806 -0.7245804 -0.7245804 -0.7245584 -0.7245584 -0.7237723 -0.7237723 -0.7224917 -0.7224917 -0.7224577 -0.7224577 -0.7207433 -0.7207433 -0.7205353 -0.7205353 -0.6760636 -0.6760636 -0.6760589 -0.6760589 -0.6743234 -0.6743234 -0.6742698 -0.6742698 -0.6639794 -0.6639794 -0.6636172 -0.6636172 -0.6628581 -0.6628581 -0.6615210 -0.6615210 -0.6594197 -0.6594197 -0.6589830 -0.6589830 -0.6573269 -0.6573269 -0.6569083 -0.6569083 -0.6552103 -0.6552103 -0.6551123 -0.6551123 -0.6545959 -0.6545959 -0.6544427 -0.6544427 -0.6110285 -0.6110285 -0.6110245 -0.6110245 -0.6108933 -0.6108933 -0.6108906 -0.6108906 -0.5946519 -0.5946519 -0.5945244 -0.5945244 -0.5940026 -0.5940026 -0.5935992 -0.5935992 -0.5924617 -0.5924617 -0.5917313 -0.5917313 -0.5915911 -0.5915910 -0.5902440 -0.5902440 -0.5852377 -0.5852377 -0.5847028 -0.5847028 -0.5844814 -0.5844813 -0.5835577 -0.5835577 -0.5823474 -0.5823474 -0.5814205 -0.5814205 -0.5796209 -0.5796209 -0.5786200 -0.5786200 -0.5779855 -0.5779855 -0.5774336 -0.5774336 -0.5758928 -0.5758928 -0.5751402 -0.5751402 -0.5725072 -0.5725072 -0.5724240 -0.5724240 -0.5716750 -0.5716750 -0.5715885 -0.5715885 -0.5646601 -0.5646601 -0.5593395 -0.5593395 -0.5573760 -0.5573760 -0.5572622 -0.5572622 -0.0347400 -0.0347400 -0.0347289 -0.0347289 -0.0346062 -0.0346062 -0.0345927 -0.0345927 -0.0314506 -0.0314506 -0.0314383 -0.0314383 -0.0313159 -0.0313159 -0.0313039 -0.0313039 0.0588777 0.0588777 0.0588854 0.0588854 0.0602508 0.0602508 0.0602524 0.0602524 0.1326597 0.1326597 0.1326611 0.1326611 0.1329249 0.1329249 0.1329426 0.1329426 0.1461717 0.1461717 0.1462308 0.1462308 0.1463930 0.1463930 0.1464487 0.1464487 0.1579998 0.1579998 0.1583178 0.1583178 0.1600897 0.1600898 0.1622071 0.1622071 0.1725337 0.1725337 0.1728104 0.1728104 0.1733719 0.1733719 0.1738265 0.1738265 0.1747559 0.1747559 0.1754379 0.1754379 0.1758041 0.1758042 0.1758375 0.1758375 0.2055002 0.2055002 0.2058184 0.2058184 0.2063752 0.2063752 0.2068676 0.2068676 0.2284603 0.2284603 0.2365640 0.2365640 0.2454773 0.2454773 0.2490220 0.2490220 0.2603245 0.2603246 0.2607630 0.2607630 0.2628620 0.2628620 0.2650026 0.2650027 0.2730942 0.2730942 0.2733869 0.2733869 0.2740554 0.2740554 0.2743144 0.2743144 0.3097863 0.3097863 0.3101185 0.3101185 0.3168654 0.3168655 0.3180229 0.3180229 0.3312794 0.3312794 0.3317371 0.3317372 0.3333016 0.3333016 0.3338172 0.3338172 0.3338436 0.3338436 0.3343882 0.3343882 0.3356955 0.3356955 0.3369410 0.3369410 0.3387547 0.3387547 0.3394238 0.3394238 0.3400716 0.3400716 0.3441445 0.3441445 0.3447291 0.3447291 0.3455411 0.3455411 0.3465022 0.3465022 0.3474276 0.3474277 0.3541416 0.3541416 0.3583278 0.3583278 0.3586569 0.3586569 0.3615317 0.3615317 0.3626257 0.3626257 0.3690637 0.3690637 0.3719663 0.3719663 0.3723750 0.3723750 0.3734303 0.3734303 0.3756396 0.3756396 0.3779231 0.3779231 0.3799059 0.3799059 0.3807221 0.3807221 0.3841930 0.3841930 0.3846731 0.3846731 0.3906207 0.3906207 0.3920611 0.3920611 0.3925319 0.3925320 0.3946858 0.3946858 0.3949683 0.3949683 0.3969515 0.3969515 0.3970387 0.3970387 0.3989446 0.3989446 0.3998942 0.3998942 0.4001222 0.4001222 0.4009862 0.4009862 0.4021401 0.4021401 0.4037438 0.4037438 0.4081564 0.4081564 0.4083327 0.4083327 0.4147552 0.4147552 0.4148683 0.4148683 0.4707260 0.4707260 0.4771266 0.4771266 0.4848169 0.4848169 0.4885563 0.4885563 0.4903440 0.4903440 0.4939201 0.4939201 0.4984988 0.4984988 0.5006709 0.5006709 0.5085134 0.5085134 0.5093867 0.5093867 0.5125262 0.5125262 0.5159767 0.5159767 0.5613416 0.5613416 0.5619620 0.5619620 0.5625553 0.5625553 0.5627459 0.5627459 0.5922376 0.5922376 0.5929004 0.5929004 0.5934260 0.5934260 0.5934920 0.5934920 0.6644843 0.6644843 0.6645300 0.6645300 0.6652663 0.6652663 0.6652881 0.6652881 0.6900431 0.6900431 0.6951841 0.6951841 0.6982113 0.6982113 0.6985105 0.6985105 0.7647870 0.7647870 0.7683199 0.7683199 0.7720629 0.7720629 0.7779841 0.7779841 0.7839890 0.7839890 0.7864837 0.7864837 0.7918250 0.7918250 0.7945429 0.7945429 0.7949988 0.7949988 0.7972134 0.7972134 0.8014968 0.8014968 0.8155822 0.8155822 0.8408138 0.8408138 0.8408641 0.8408641 0.8563156 0.8563157 0.8563924 0.8563924 0.8810746 0.8810746 0.8811665 0.8811665 0.8843858 0.8843858 0.8968618 0.8968619 0.9021460 0.9021460 0.9029334 0.9029334 0.9042208 0.9042208 0.9127406 0.9127406 0.9202602 0.9202602 0.9229199 0.9229199 0.9404482 0.9404482 0.9583090 0.9583090 0.9674151 0.9674151 0.9675882 0.9675882 0.9676501 0.9676501 0.9678009 0.9678009 0.9731672 0.9731672 0.9733971 0.9733971 0.9738809 0.9738809 0.9743357 0.9743357 0.9852712 0.9852712 1.0017089 1.0017089 1.0031952 1.0031952 1.0045729 1.0045729 1.0059237 1.0059237 1.0064980 1.0064980 1.0159171 1.0159171 1.0160358 1.0160358 1.0173512 1.0173512 1.0182548 1.0182548 1.0221836 1.0221836 1.0223566 1.0223566 1.0225974 1.0225974 1.0226630 1.0226630 1.0277479 1.0277479 1.0307173 1.0307173 1.0324378 1.0324378 1.0401206 1.0401206 1.0473443 1.0473443 1.0535614 1.0535614 1.0563132 1.0563132 1.0564867 1.0564867 1.0772419 1.0772419 1.0779058 1.0779058 1.0921205 1.0921205 1.1004837 1.1004837 1.1099023 1.1099023 1.1155873 1.1155873 1.1228967 1.1228967 1.1257728 1.1257728 1.1420575 1.1420575 1.1461096 1.1461096 1.1462510 1.1462510 1.1488824 1.1488824 1.1496400 1.1496400 1.1523984 1.1523984 1.1598549 1.1598549 1.1717340 1.1717340 1.1722282 1.1722282 1.1743054 1.1743054 1.1747707 1.1747707 1.1758053 1.1758053 1.1768245 1.1768245 1.1768636 1.1768636 1.1777643 1.1777643 1.1787562 1.1787562 1.1789403 1.1789403 1.1806680 1.1806680 1.1890621 1.1890621 1.1893886 1.1893886 1.1900536 1.1900536 1.1928001 1.1928001 1.1931507 1.1931507 1.1934531 1.1934531 1.1938685 1.1938685 1.1948977 1.1948977 1.2014158 1.2014158 1.2083434 1.2083434 1.2134977 1.2134977 1.2163879 1.2163879 1.2440798 1.2440798 1.2449930 1.2449930 1.2769009 1.2769009 1.2790608 1.2790608 1.2817486 1.2817486 1.2853910 1.2853910 1.2873779 1.2873779 1.2956658 1.2956658 1.2985884 1.2985884 1.3107028 1.3107028 1.3244651 1.3244651 1.3273787 1.3273787 1.3351811 1.3351811 1.3384894 1.3384894 1.3408060 1.3408060 1.3417522 1.3417522 1.3446736 1.3446736 1.3592616 1.3592616 1.3603470 1.3603470 1.3905492 1.3905492 1.4081699 1.4081699 1.4081836 1.4081836 1.4083270 1.4083270 1.4083436 1.4083436 1.4222102 1.4222102 1.4223057 1.4223057 1.4401137 1.4401137 1.4426421 1.4426421 1.4603842 1.4603842 1.4656079 1.4656079 1.4665567 1.4665567 1.4699605 1.4699605 1.4713520 1.4713520 1.4721312 1.4721312 1.4825553 1.4825553 1.4877603 1.4877603 1.4938527 1.4938527 1.4948262 1.4948262 1.4968157 1.4968157 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232652 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043414.0399 1.0271 1.0271 1.0246 0.6740 1.2470 0.7313 1.2697 1.2697 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0314 -6.1734 5.8420 -3.1103 0.2210 -0.3561 14.0005 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1362 0.1919 0.1318 0.2160 4.8223 0.4212 0.0394 0.2553 QXX QXY QYY QZZ UP TO R :VZZ001: -2.36585 0.00541 -2.38213 4.74798 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232892 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043614.0399 1.0271 1.0271 1.0246 0.6742 1.2470 0.7313 1.2696 1.2699 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0313 -6.1739 5.8420 -3.1103 0.2191 -0.3588 14.0005 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1364 0.1911 0.1319 0.2160 4.8245 0.4209 0.0394 0.2552 QXX QXY QYY QZZ UP TO R :VZZ002: -2.34486 -0.00550 -2.35099 4.69585 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537778 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9186 -1.9328 5.2498 -0.6200 0.0105 -0.4363 0.0016 -0.5951 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0334 0.2935 0.1582 0.2977 0.1501 0.2798 0.0127 0.2836 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20461 3.28165 3.17964 -6.38425 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538118 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9185 -1.9326 5.2498 -0.6196 0.0102 -0.4498 0.0016 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0333 0.2957 0.1583 0.2963 0.1509 0.2802 0.0126 0.2824 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18198 3.31172 3.21616 -6.39814 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537869 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0461 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9186 -1.9328 5.2499 -0.6199 0.0105 -0.4378 0.0016 -0.5978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0334 0.2933 0.1582 0.2974 0.1502 0.2798 0.0127 0.2832 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20176 -3.28146 3.18637 -6.38813 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.537972 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4080 0.1610 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9185 -1.9326 5.2498 -0.6196 0.0102 -0.4503 0.0016 -0.5928 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0333 0.2958 0.1583 0.2966 0.1508 0.2805 0.0126 0.2822 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18821 -3.31010 3.20508 -6.39329 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.569331 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8534 0.0140 0.0034 1.3350 1.3350 1.2092 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6683 -0.7120 0.1543 -0.1406 0.0028 -1.1663 0.0007 -1.5792 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0291 0.2155 3.6992 0.2570 0.0112 0.3845 0.0027 0.3966 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80947 0.07786 -3.80922 7.61869 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568482 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8527 0.0140 0.0034 1.3350 1.3352 1.2083 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6682 -0.7115 0.1643 -0.1331 0.0028 -1.1709 0.0007 -1.5862 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0290 0.2125 3.6884 0.2565 0.0112 0.3839 0.0027 0.3960 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82826 0.04504 -3.83597 7.66423 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568324 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6973 3.8525 0.0140 0.0034 1.3347 1.3347 1.2089 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6681 -0.7117 0.1529 -0.1413 0.0028 -1.1703 0.0007 -1.5832 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0292 0.2135 3.6996 0.2568 0.0112 0.3837 0.0027 0.3960 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80747 -0.04734 -3.80976 7.61723 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.569260 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8535 0.0140 0.0034 1.3353 1.3354 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6683 -0.7117 0.1649 -0.1332 0.0028 -1.1684 0.0007 -1.5815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0290 0.2142 3.6886 0.2566 0.0112 0.3847 0.0027 0.3966 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82986 -0.07833 -3.83829 7.66815 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697085 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6577 -0.8114 0.2362 -0.1611 0.0063 -1.6423 0.0018 -2.1684 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0367 0.2587 3.7149 0.2771 0.0317 0.4170 0.0079 0.3913 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13117 -8.35982 3.13079 -6.26196 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697887 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9518 0.0380 0.0098 1.3128 1.3128 1.4045 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6578 -0.8117 0.2371 -0.1609 0.0063 -1.6412 0.0018 -2.1663 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0367 0.2600 3.7147 0.2776 0.0317 0.4172 0.0079 0.3916 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13404 -8.36370 3.13332 -6.26736 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.012740 :SUM : SUM OF EIGENVALUES = -766.030625627 :XSUM : SUM OF EIGENVALUES = -766.609427840 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.125085364 Phidc= 93.822166411 Eimp-TrlogGimp= -42.92997195 Tr(Sigma*G)/2-Phidc= -50.697081047 = 17.5246439545 sum_i Sigma_oo(i)*n(i)/2= 43.3649402687 *n/2= 44.0804306003 :EORB -29.8093364499 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 22.979692019 0.000000000 0.000000000 22.979692019 :1S 001: 1S -5586.651696522 Ry :2S 001: 2S -975.843180916 Ry :2PP001: 2P* -934.623672229 Ry :2P 001: 2P -814.978992624 Ry :3S 001: 3S -227.562468237 Ry :3PP001: 3P* -209.124802914 Ry :3P 001: 3P -182.925356777 Ry :3DD001: 3D* -152.197139969 Ry :3D 001: 3D -146.536419943 Ry :4S 001: 4S -47.857818556 Ry :4PP001: 4P* -40.081626702 Ry :4P 001: 4P -33.885142145 Ry :4DD001: 4D* -21.153612587 Ry :4D 001: 4D -20.003454882 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.685731164 0.000000000 0.000000000 -24.685731164 :1S 002: 1S -5586.651779447 Ry :2S 002: 2S -975.843259718 Ry :2PP002: 2P* -934.623751982 Ry :2P 002: 2P -814.979071761 Ry :3S 002: 3S -227.562539343 Ry :3PP002: 3P* -209.124874602 Ry :3P 002: 3P -182.925427589 Ry :3DD002: 3D* -152.197212226 Ry :3D 002: 3D -146.536491913 Ry :4S 002: 4S -47.857876947 Ry :4PP002: 4P* -40.081684905 Ry :4P 002: 4P -33.885198507 Ry :4DD002: 4D* -21.153668260 Ry :4D 002: 4D -20.003509922 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 95.084515606 0.000000000 0.000000000 95.084515606 :1S 003: 1S -1169.832128257 Ry :2S 003: 2S -157.442763620 Ry :2PP003: 2P* -143.181030427 Ry :2P 003: 2P -138.153020056 Ry :3S 003: 3S -23.441606581 Ry :3PP003: 3P* -18.262828004 Ry :3P 003: 3P -17.492064429 Ry :3DD003: 3D* -8.405221174 Ry :3D 003: 3D -8.270726887 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.679311612 0.000000000 0.000000000 86.679311612 :1S 004: 1S -1169.831770133 Ry :2S 004: 2S -157.442394679 Ry :2PP004: 2P* -143.180662132 Ry :2P 004: 2P -138.152651611 Ry :3S 004: 3S -23.441243073 Ry :3PP004: 3P* -18.262464279 Ry :3P 004: 3P -17.491700758 Ry :3DD004: 3D* -8.404856218 Ry :3D 004: 3D -8.270361951 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.539691347 0.000000000 0.000000000 94.539691347 :1S 005: 1S -1169.832071280 Ry :2S 005: 2S -157.442706809 Ry :2PP005: 2P* -143.180973547 Ry :2P 005: 2P -138.152963187 Ry :3S 005: 3S -23.441551176 Ry :3PP005: 3P* -18.262772578 Ry :3P 005: 3P -17.492009034 Ry :3DD005: 3D* -8.405165666 Ry :3D 005: 3D -8.270671390 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 87.312139327 0.000000000 0.000000000 87.312139327 :1S 006: 1S -1169.831751474 Ry :2S 006: 2S -157.442374645 Ry :2PP006: 2P* -143.180642349 Ry :2P 006: 2P -138.152631786 Ry :3S 006: 3S -23.441220298 Ry :3PP006: 3P* -18.262441531 Ry :3P 006: 3P -17.491677939 Ry :3DD006: 3D* -8.404833496 Ry :3D 006: 3D -8.270339205 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.732158840 0.000000000 0.000000000 265.732158840 :1S 007: 1S -36.591832399 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.568501047 0.000000000 0.000000000 266.568501047 :1S 008: 1S -36.591004842 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.765929885 0.000000000 0.000000000 265.765929885 :1S 009: 1S -36.591175766 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.543072355 0.000000000 0.000000000 266.543072355 :1S 010: 1S -36.591545755 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.602539626 -180.035056871 -180.018532459 -1.777484887 :1S 011: 1S -36.638169834 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.610561989 -180.024028254 -180.040527369 1.815497839 :1S 012: 1S -36.638646298 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.725972 0.000000 5496469.249983 5504166.975955 :RTO002: 2 7697.765143 0.000000 5496469.267984 5504167.033127 :RTO003: 3 163.937686 0.000000 72195.838803 72359.776488 :RTO004: 4 163.917615 0.000000 72195.839118 72359.756733 :RTO005: 5 163.938156 0.000000 72195.838748 72359.776904 :RTO006: 6 163.917103 0.000000 72195.839262 72359.756365 :RTO007: 7 15.119361 0.000000 304.084687 319.204048 :RTO008: 8 15.116951 0.000000 304.084503 319.201454 :RTO009: 9 15.118060 0.000000 304.084416 319.202476 :RTO010: 10 15.118017 0.000000 304.084760 319.202777 :RTO011: 11 14.964694 0.000000 304.065454 319.030148 :RTO012: 12 14.965772 0.000000 304.065692 319.031464 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2821699 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2326387 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2328787 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376054 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379455 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376956 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5377987 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5693307 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5684823 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5683239 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5692599 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970851 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6978869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00978 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2742280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2336385 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335763 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376648 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379178 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376495 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379264 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5687136 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5691068 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5690201 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5688120 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6969668 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6967418 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008793 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000310 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000199 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000445 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000785 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0008233 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0008371 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0009127 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0006187 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002366 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0012999 :DIS : CHARGE DISTANCE ( 0.0012999 for atom 12 spin 1) 0.0005867 :BIG check (qbig,qrms,qtot) 0.433D-03 0.523D-03 0.587D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.011E-02 % :CHARG: CLM CHARGE /ATOM 70.45960 DISTAN 8.114E-04 % Step History 1 3.5000E-02 1.0158E+00 1.0000E+00 5.0000E-01 2 1.7500E-02 9.0588E-01 1.0000E+00 1.0000E+00 3 1.8213E-02 9.8849E-01 9.9916E-01 1.0000E+00 4 1.8686E-02 1.1949E+00 9.5946E-01 1.0000E+00 5 1.7226E-02 6.3706E-01 7.2898E-01 9.3891E-01 6 2.0009E-02 6.1646E-01 6.0485E-01 1.0000E+00 7 2.7087E-02 1.0000E+00 8.2785E-01 1.0000E+00 :INFO : Number of Memory Steps 7 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.962497E+00 0.000000E+00 5.595359E-01 5.191483E+00 8.106969E+00 0.000000E+00 2 2.296294E-02 0.000000E+00 3.873945E-01 1.598768E+00 1.664432E+00 0.000000E+00 3 1.177824E-03 9.815208E-04 5.417541E-01 1.776438E-01 1.800949E-01 0.000000E+00 4 1.177824E-03 -9.815208E-04 5.553864E-01 2.323796E-02 2.584217E-02 0.000000E+00 5 2.463456E-04 0.000000E+00 4.523118E-01 7.949550E-03 9.803185E-03 0.000000E+00 6 1.234577E-12 0.000000E+00 4.529381E-01 2.194940E-04 2.211888E-04 0.000000E+00 7 1.660611E-05 0.000000E+00 3.875760E-02 6.984932E-04 7.153996E-04 0.000000E+00 :INFO : / 0.172D+01 0.175D+01 :INFO : Ratio Explained 1.721E-05 Expected diagonalization 3.7833E-04 2.5000E-04 :INFO : Singular value 8.109E+00 Weight 1.000E+00 Projections 3.112E-03 -5.779E-04 :INFO : Singular value 1.664E+00 Weight 1.000E+00 Projections 2.979E-02 -2.859E-03 :INFO : Singular value 1.801E-01 Weight 1.000E+00 Projections 1.994E-02 -4.115E-03 :INFO : Singular value 2.588E-02 Weight 9.999E-01 Projections 3.230E-02 -3.720E-02 :INFO : Singular value 9.787E-03 Weight 9.993E-01 Projections -3.539E-02 6.477E-02 :INFO : Singular value 7.154E-04 Weight 8.912E-01 Projections -5.254E-02 -2.448E-02 :INFO : Singular value 2.212E-04 Weight 4.391E-01 Projections -1.339E-02 1.807E-02 :INFOA : Angle/Mag Pratt to MSEC Cauchy 59.85 2.830E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 60.53 3.086E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.302D-01 0.200D+00 0.386D+00 0.302D-01 :DIRM : MEMORY 7/8 RESCALE 9.00 RED 1.057 PRED 0.828 NEXT 0.389 COND 8.68E-01 :INFOA : Angle MSEC to MSR1 Full 4.26 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.865E-03 |PRATT|= 6.791E-03 ANGLE= 59.5 DEGREES :DIRQ : |MSR1|= 2.112E-03 |PRATT|= 6.861E-03 ANGLE= 44.1 DEGREES :DIR : |MSR1|= 2.817E-03 |PRATT|= 9.653E-03 ANGLE= 51.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.030 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2722405 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335583 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335446 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376505 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379267 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376425 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378996 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688517 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689734 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688599 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689105 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970282 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970329 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.26915029 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.311 0.000 0.000 -6.311 partial forces :FOR002: 2.ATOM 7.245 0.000 0.000 7.245 partial forces :FOR003: 3.ATOM 2.696 0.000 0.000 2.696 partial forces :FOR004: 4.ATOM 2.577 0.000 0.000 2.577 partial forces :FOR005: 5.ATOM 2.921 0.000 0.000 2.921 partial forces :FOR006: 6.ATOM 2.459 0.000 0.000 2.459 partial forces :FOR007: 7.ATOM 83.416 0.000 0.000 -83.416 partial forces :FOR008: 8.ATOM 83.754 0.000 0.000 -83.754 partial forces :FOR009: 9.ATOM 83.133 0.000 0.000 -83.133 partial forces :FOR010: 10.ATOM 84.105 0.000 0.000 -84.105 partial forces :FOR011: 11.ATOM 84.592 59.938 59.688 0.739 partial forces :FOR012: 12.ATOM 84.895 59.899 60.151 -0.997 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.311 partial forces :FCA002: 2.ATOM 0.000 0.000 7.245 partial forces :FCA003: 3.ATOM 0.000 0.000 2.696 partial forces :FCA004: 4.ATOM 0.000 0.000 2.577 partial forces :FCA005: 5.ATOM 0.000 0.000 2.921 partial forces :FCA006: 6.ATOM 0.000 0.000 2.459 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.416 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.754 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.133 partial forces :FCA010: 10.ATOM 0.000 0.000 -84.105 partial forces :FCA011: 11.ATOM 59.938 59.688 0.739 partial forces :FCA012: 12.ATOM 59.899 60.151 -0.997 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.311249390 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 7.244814877 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.696254003 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.576613799 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.921021502 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.458592468 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.415542764 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.754429701 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.132794002 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -84.104714766 partial forces :FGL011: 11.ATOM 59.938344235 59.687711155 0.738594393 partial forces :FGL012: 12.ATOM 59.899214413 60.151259228 -0.996786079 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE089: 89. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10466E+00 :EFG001: EFG = 4.53775 *10**21 V / m**2 V20 TOT/SRF= 3.92981 -0.07035 V22 TOT/SRF= 0.01227 0.00002 V22M TOT/SRF= 0.00069 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25661 0.00069 0.00000 -2.25659 0.00000 0.00000 0.00069 -2.28114 0.00000 0.00000 -2.28116 0.00000 0.00000 0.00000 4.53775 0.00000 0.00000 4.53775 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0280 0.0000 0.0280 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.6 :ETA001: ASYMM. ETA = 0.00542 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10465E+00 :EFG002: EFG = 4.47861 *10**21 V / m**2 V20 TOT/SRF= 3.87859 -0.07072 V22 TOT/SRF= -0.00167 0.00002 V22M TOT/SRF= -0.00046 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.24097 -0.00046 0.00000 -2.24104 0.00000 0.00000 -0.00046 -2.23763 0.00000 0.00000 -2.23757 0.00000 0.00000 0.00000 4.47861 0.00000 0.00000 4.47861 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1355 0.0000 0.1355 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 7.7 :ETA002: ASYMM. ETA = 0.00077 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23913E+00 :EFG003: EFG = 6.51099 *10**21 V / m**2 V20 TOT/SRF= -5.55530 -0.03579 V22 TOT/SRF= 0.00618 0.00010 V22M TOT/SRF= 3.30363 0.02737 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21353 3.30363 0.00000 6.51099 0.00000 0.00000 3.30363 3.20118 0.00000 0.00000 -0.09628 0.00000 0.00000 0.00000 -6.41471 0.00000 0.00000 -6.41471 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9981 0.0000 0.9981 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97043 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23944E+00 :EFG004: EFG = 6.54193 *10**21 V / m**2 V20 TOT/SRF= -5.56184 -0.03582 V22 TOT/SRF= -0.01034 -0.00011 V22M TOT/SRF= 3.33079 0.02740 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20079 3.33079 0.00000 -0.11968 0.00000 0.00000 3.33079 3.22147 0.00000 0.00000 6.54193 0.00000 0.00000 0.00000 -6.42225 0.00000 0.00000 -6.42225 MAIN DIRECTIONS OF THE EFG 1.0000 0.9969 0.0000 -0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96341 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23908E+00 :EFG005: EFG = 6.50683 *10**21 V / m**2 V20 TOT/SRF= -5.55371 -0.03579 V22 TOT/SRF= 0.01358 0.00008 V22M TOT/SRF= -3.30036 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.22001 -3.30036 0.00000 6.50683 0.00000 0.00000 -3.30036 3.19286 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41287 0.00000 0.00000 -6.41287 MAIN DIRECTIONS OF THE EFG 1.0000 0.9959 0.0000 -0.9959 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97112 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23939E+00 :EFG006: EFG = 6.54435 *10**21 V / m**2 V20 TOT/SRF= -5.56434 -0.03584 V22 TOT/SRF= -0.01475 -0.00006 V22M TOT/SRF= -3.33175 -0.02738 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19783 -3.33175 0.00000 -0.11921 0.00000 0.00000 -3.33175 3.22732 0.00000 0.00000 6.54435 0.00000 0.00000 0.00000 -6.42514 0.00000 0.00000 -6.42514 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9956 0.0000 0.9956 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96357 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24394 *10**21 V / m**2 V20 TOT/SRF= 7.13946 0.51750 V22 TOT/SRF= -0.00050 0.00013 V22M TOT/SRF= 0.07787 0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12247 0.07787 0.00000 -4.19984 0.00000 0.00000 0.07787 -4.12147 0.00000 0.00000 -4.04410 0.00000 0.00000 0.00000 8.24394 0.00000 0.00000 8.24394 MAIN DIRECTIONS OF THE EFG 1.0000 0.9936 0.0000 -0.9936 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.8 :ETA007: ASYMM. ETA = 0.01889 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68795E+00 :EFG008: EFG = 8.29578 *10**21 V / m**2 V20 TOT/SRF= 7.18436 0.51783 V22 TOT/SRF= 0.00455 -0.00009 V22M TOT/SRF= 0.04572 0.00076 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14334 0.04572 0.00000 -4.10195 0.00000 0.00000 0.04572 -4.15244 0.00000 0.00000 -4.19384 0.00000 0.00000 0.00000 8.29578 0.00000 0.00000 8.29578 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9054 0.0000 0.9054 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.2 :ETA008: ASYMM. ETA = 0.01108 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68767E+00 :EFG009: EFG = 8.24716 *10**21 V / m**2 V20 TOT/SRF= 7.14225 0.51740 V22 TOT/SRF= 0.00143 0.00014 V22M TOT/SRF= -0.04735 -0.00082 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12215 -0.04735 0.00000 -4.07620 0.00000 0.00000 -0.04735 -4.12501 0.00000 0.00000 -4.17096 0.00000 0.00000 0.00000 8.24716 0.00000 0.00000 8.24716 MAIN DIRECTIONS OF THE EFG 1.0000 0.9702 0.0000 -0.9702 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.1 :ETA009: ASYMM. ETA = 0.01149 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68784E+00 :EFG010: EFG = 8.29115 *10**21 V / m**2 V20 TOT/SRF= 7.18035 0.51790 V22 TOT/SRF= 0.00365 -0.00006 V22M TOT/SRF= -0.07894 -0.00094 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14192 -0.07894 0.00000 -4.06655 0.00000 0.00000 -0.07894 -4.14923 0.00000 0.00000 -4.22460 0.00000 0.00000 0.00000 8.29115 0.00000 0.00000 8.29115 MAIN DIRECTIONS OF THE EFG 1.0000 0.9548 0.0000 -0.9548 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.7 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75202 *10**21 V / m**2 V20 TOT/SRF= -5.94594 -0.47974 V22 TOT/SRF= -0.00085 0.00001 V22M TOT/SRF= -9.31909 -0.87279 V21 TOT/SRF= -0.07657 -0.00080 V21M TOT/SRF= -0.11401 -0.00142 3.43204 -9.31909 -0.07657 12.75202 0.00000 0.00000 -9.31909 3.43374 -0.11401 0.00000 -5.86800 0.00000 -0.07657 -0.11401 -6.86578 0.00000 0.00000 -6.88402 MAIN DIRECTIONS OF THE EFG -0.9999 1.0000 0.0945 1.0000 0.9995 0.0964 -0.0019 -0.1909 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07968 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55255E+00 :EFG012: EFG = 12.75132 *10**21 V / m**2 V20 TOT/SRF= -5.94606 -0.47972 V22 TOT/SRF= 0.00148 -0.00001 V22M TOT/SRF= -9.31831 -0.87282 V21 TOT/SRF= 0.07336 0.00077 V21M TOT/SRF= 0.11628 0.00147 3.43444 -9.31831 0.07336 12.75132 0.00000 0.00000 -9.31831 3.43148 0.11628 0.00000 -5.86734 0.00000 0.07336 0.11628 -6.86592 0.00000 0.00000 -6.88398 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0938 -0.9999 0.9997 -0.0960 -0.0022 0.1899 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07973 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 31.807938311 0.000000000 0.000000000 -31.807938311 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.142334048 0.000000000 0.000000000 30.142334048 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 92.488196368 0.000000000 0.000000000 -92.488196368 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.267229830 0.000000000 0.000000000 -84.267229830 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 92.436712332 0.000000000 0.000000000 -92.436712332 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 85.545336001 0.000000000 0.000000000 -85.545336001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.968206388 0.000000000 0.000000000 -348.968206388 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.248355170 0.000000000 0.000000000 -350.248355170 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.710342053 0.000000000 0.000000000 -348.710342053 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.354789263 0.000000000 0.000000000 -350.354789263 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 338.999290223 239.796096490 239.606621327 2.649131230 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.518479180 239.973412062 240.163047716 -2.696241715 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1255155E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1255155E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1255288E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1255288E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534902E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534902E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4541198E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4541198E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4535077E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4535077E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540956E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540956E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8244384E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8244384E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8219246E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8219246E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8241585E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8241585E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8222281E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8222281E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1446075E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1446075E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1446178E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1446178E-02 :DEN : DENSITY INTEGRAL = -154607.49487887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62170 0.62170 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01791 -1.01789 :VZERO:v0,v0c,v0x 0.16709 0.62170 -0.45461 v5,v5c,v5x 0.16709 0.62170 -0.45461 :VZERY:v0,v0c,v0x -1.94261 -1.01791 -0.92470 v5,v5c,v5x -1.94259 -1.01789 -0.92471 :VZERX:v0,v0c,v0x -0.06892 0.52203 -0.59095 v5,v5c,v5x -0.06892 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 151 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6828 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6828 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 176 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 169 LOCAL ORBITAL :E1_0004: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9934 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 171 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 168 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 175 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 193 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 189 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 188 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 193 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 195 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984895 -6.2984868 -6.2984866 -6.2984842 -6.2981884 :EIG00006: -6.2981883 -6.2981869 -6.2981868 -3.6854098 -3.6853977 :EIG00011: -3.6853966 -3.6853911 -3.6853826 -3.6853809 -3.6853638 :EIG00016: -3.6853608 -3.6853157 -3.6853134 -3.6853112 -3.6853083 :EIG00021: -3.6853009 -3.6852961 -3.6852948 -3.6852934 -3.6852471 :EIG00026: -3.6852133 -3.6851985 -3.6851913 -3.6851834 -3.6851726 :EIG00031: -3.6851690 -3.6851522 -3.6786050 -3.6785998 -3.6785968 :EIG00036: -3.6785857 -3.6785597 -3.6785513 -3.6785503 -3.6785480 :EIG00041: -3.6772619 -3.6772492 -3.6772446 -3.6772416 -3.6772394 :EIG00046: -3.6772337 -3.6772304 -3.6772287 -3.6772269 -3.6772263 :EIG00051: -3.6772230 -3.6772212 -3.6772143 -3.6772078 -3.6772051 :EIG00056: -3.6772031 -3.6682808 -3.6682795 -3.6682778 -3.6682710 :EIG00061: -3.6682695 -3.6682558 -3.6682366 -3.6682153 -3.1244362 :EIG00066: -3.1244347 -3.1244259 -3.1244215 -3.1244108 -3.1244058 :EIG00071: -3.1243954 -3.1243909 -3.1231034 -3.1230953 -3.1230720 :EIG00076: -3.1230694 -3.1230584 -3.1230533 -3.1230503 -3.1230391 :EIG00081: -3.1184940 -3.1184711 -3.1184657 -3.1184350 -3.1183842 :EIG00086: -3.1183833 -3.1183704 -3.1183627 -1.9415824 -1.9413315 :EIG00091: -1.9409113 -1.9405444 -1.9377497 -1.9373947 -1.9370357 :EIG00096: -1.9369118 -1.9367759 -1.9367596 -1.9366911 -1.9365576 :EIG00101: -1.9358647 -1.9358609 -1.9358570 -1.9358554 -0.8931912 :EIG00106: -0.8923915 -0.8912771 -0.8905056 -0.8340992 -0.8340955 :EIG00111: -0.8340009 -0.8339980 -0.8016314 -0.8015909 -0.8015717 :EIG00116: -0.8014623 -0.8005880 -0.8005716 -0.8004687 -0.8004667 :EIG00121: -0.7471580 -0.7459632 -0.7415971 -0.7413502 -0.7413384 :EIG00126: -0.7392531 -0.7392521 -0.7340070 -0.7250925 -0.7229515 :EIG00131: -0.7229498 -0.7220430 -0.7205195 -0.7205169 -0.7196850 :EIG00136: -0.7195599 -0.6442063 -0.6442049 -0.6416825 -0.6416630 :EIG00141: -0.6372492 -0.6372115 -0.6322313 -0.6322161 -0.6277949 :EIG00146: -0.6277886 -0.6258241 -0.6258079 -0.6236758 -0.6236384 :EIG00151: -0.6223598 -0.6223161 -0.6200584 -0.6199396 -0.6176816 :EIG00156: -0.6174867 -0.6144521 -0.6141981 -0.6141013 -0.6119036 :EIG00161: -0.6090602 -0.6078708 -0.6042401 -0.6023597 -0.6017081 :EIG00166: -0.6014027 -0.6013389 -0.6011082 -0.6002920 -0.5980804 :EIG00171: -0.5979834 -0.5969814 -0.5964649 -0.5960779 -0.5960552 :EIG00176: -0.5947857 -0.5920124 -0.5919796 -0.5896694 -0.5896235 :EIG00181: -0.5799856 -0.5748066 -0.5740329 -0.5731608 -0.0333211 :EIG00186: -0.0333132 -0.0333116 -0.0332852 -0.0286558 -0.0286432 :EIG00191: -0.0286345 -0.0286296 0.0583931 0.0584002 0.0597131 :EIG00196: 0.0597135 0.1404226 0.1404418 0.1412997 0.1413638 :EIG00201: 0.1431638 0.1432187 0.1442004 0.1442110 0.1613141 :EIG00206: 0.1617510 0.1638379 0.1663323 0.1693300 0.1693316 :EIG00211: 0.1726916 0.1726919 0.1871922 0.1873927 0.1879466 :EIG00216: 0.1885468 0.1917611 0.1921119 0.1926102 0.1929878 :EIG00221: 0.2249168 0.2340646 0.2448075 0.2496222 0.2687122 :EIG00226: 0.2687900 0.2692668 0.2693014 0.2697252 0.2701735 :EIG00231: 0.2706930 0.2724139 0.3100105 0.3103107 0.3173790 :EIG00236: 0.3184617 0.3317987 0.3318500 0.3333499 0.3341354 :EIG00241: 0.3355896 0.3356840 0.3364992 0.3378003 0.3378799 :EIG00246: 0.3385278 0.3394120 0.3436079 0.3445621 0.3461088 :EIG00251: 0.3468678 0.3474480 0.3539466 0.3600852 0.3602112 :EIG00256: 0.3630621 0.3643081 0.3685842 0.3718346 0.3723077 :EIG00261: 0.3734522 0.3756293 0.3794627 0.3814549 0.3815954 :EIG00266: 0.3844433 0.3861399 0.3906725 0.3927415 0.3935243 :EIG00271: 0.3953701 0.3957935 0.3961132 0.3977556 0.3989580 :EIG00276: 0.3994377 0.3996240 0.3997923 0.4021357 0.4027003 :EIG00281: 0.4081790 0.4082803 0.4147920 0.4148056 0.4812056 :EIG00286: 0.4812402 0.4874124 0.4875959 0.4960262 0.4962238 :EIG00291: 0.5010744 0.5012720 0.5017420 0.5017573 0.5021547 :EIG00296: 0.5022233 0.5773973 0.5776908 0.5780541 0.5784451 :EIG00301: 0.5792920 0.5801864 0.5803538 0.5805326 0.6606028 :EIG00306: 0.6606173 0.6614049 0.6615354 0.6855862 0.6904180 :EIG00311: 0.6931669 0.6933329 0.7647639 0.7679500 0.7720264 :EIG00316: 0.7778119 0.7834762 0.7836798 0.7874560 0.7901521 :EIG00321: 0.7908655 0.7971400 0.8000652 0.8155197 0.8407424 :EIG00326: 0.8407759 0.8561671 0.8562296 0.8808850 0.8809578 :EIG00331: 0.8843829 0.8969191 0.9019242 0.9027002 0.9042122 :EIG00336: 0.9127623 0.9202483 0.9229286 0.9404324 0.9582841 :EIG00341: 0.9674199 0.9675808 0.9675959 0.9677939 0.9693579 :EIG00346: 0.9695534 0.9700240 0.9704889 0.9852655 1.0017436 :EIG00351: 1.0031758 1.0046664 1.0060731 1.0065272 1.0159607 :EIG00356: 1.0165631 1.0170442 1.0170690 1.0220524 1.0222904 :EIG00361: 1.0223039 1.0223781 1.0275858 1.0306419 1.0321964 :EIG00366: 1.0398946 1.0470365 1.0534121 1.0561962 1.0563263 :EIG00371: 1.0772469 1.0778180 1.0921120 1.1004750 1.1099185 :EIG00376: 1.1156517 1.1237270 1.1249742 1.1419226 1.1463115 :EIG00381: 1.1463757 1.1486992 1.1494073 1.1519436 1.1596142 :EIG00386: 1.1716771 1.1722449 1.1742410 1.1750698 1.1755553 :EIG00391: 1.1766510 1.1769428 1.1776092 1.1785919 1.1788274 :EIG00396: 1.1806077 1.1892200 1.1894084 1.1900313 1.1929699 :EIG00401: 1.1930120 1.1933975 1.1937951 1.1946791 1.2014066 :EIG00406: 1.2080552 1.2136311 1.2160306 1.2441298 1.2448539 :EIG00411: 1.2769014 1.2790453 1.2817679 1.2853728 1.2874002 :EIG00416: 1.2956481 1.2985681 1.3107017 1.3244872 1.3274407 :EIG00421: 1.3351329 1.3385143 1.3407802 1.3417297 1.3446663 :EIG00426: 1.3592780 1.3603423 1.3905420 1.4081705 1.4082264 :EIG00431: 1.4083338 1.4083388 1.4231604 1.4232792 1.4416131 :EIG00436: 1.4432719 1.4617337 1.4654158 1.4661032 1.4715752 :EIG00441: 1.4720376 1.4734893 1.4875439 1.4931539 1.4951288 :EIG00446: 1.4979925 1.4997801 1.5147347 1.5293018 1.5357704 :EIG00451: 1.5384404 1.5442108 1.5583235 1.5607389 1.5622446 :EIG00456: 1.5630305 1.5632125 1.5677029 1.5692611 1.5699751 :EIG00461: 1.5726786 1.5732926 1.5751016 1.5752068 1.5948391 :EIG00466: 1.5969378 1.6148301 1.6198058 1.6238497 1.6362284 :EIG00471: 1.6505702 1.6509082 1.6606210 1.6711891 1.6771326 :EIG00476: 1.6826625 1.6831758 1.6860834 1.6877794 1.7015978 :EIG00481: 1.7133803 1.7190919 1.7274685 1.7491776 1.7717088 :EIG00486: 1.7745225 1.8005988 1.8008899 1.8044281 1.8056220 :EIG00491: 1.8213642 1.8229440 1.8286202 1.8318777 1.8320334 :EIG00496: 1.8515403 1.8568189 1.8579749 1.8690395 1.8794945 :EIG00501: 1.8950686 1.9016384 1.9023789 1.9076947 1.9112183 :EIG00506: 1.9114483 1.9257788 1.9407343 1.9440986 1.9470051 :EIG00511: 1.9487449 1.9499843 1.9606633 1.9617358 1.9725525 :EIG00516: 1.9787577 1.9801234 1.9824904 1.9866892 1.9964403 :EIG00521: 2.0051118 2.0113791 2.0120318 2.0122291 2.0187621 :EIG00526: 2.0189831 2.0231404 2.0277008 2.0297072 2.0308406 :EIG00531: 2.0336350 2.0361284 2.0399870 2.0410352 2.0411976 :EIG00536: 2.0442962 2.0476735 2.0506223 2.0555002 2.0589135 :EIG00541: 2.0606360 2.0697578 2.0775013 2.0783750 2.0852394 :EIG00546: 2.0868150 2.0899004 2.0931677 2.0973698 2.0993012 :EIG00551: 2.1021361 2.1032074 2.1035767 2.1106800 2.1111660 :EIG00556: 2.1148793 2.1155793 2.1164044 2.1165711 2.1265002 :EIG00561: 2.1276959 2.1292687 2.1299249 2.1414346 2.1426956 :EIG00566: 2.1448535 2.1486817 2.1554545 2.1646429 2.1708477 :EIG00571: 2.1737083 2.1817053 2.1956759 2.1972328 2.2056401 :EIG00576: 2.2271974 2.2536515 2.2556481 2.2621867 2.2649444 :EIG00581: 2.2652216 2.2715561 2.2730234 2.2765410 2.2785075 :EIG00586: 2.2786844 2.2797145 2.2951265 2.2960653 2.2981186 :EIG00591: 2.2982659 2.3056880 2.3073627 2.3120459 2.3130793 :EIG00596: 2.3167552 2.3172432 2.3178620 2.3322177 2.3348085 :EIG00601: 2.3431129 2.3484455 2.3493507 2.3508341 2.3570725 :EIG00606: 2.3576996 2.3592369 2.3614919 2.3617252 2.3631057 :EIG00611: 2.3684986 2.3732370 2.3798240 2.3812817 2.3886454 :EIG00616: 2.3923426 2.3996185 2.3997753 2.4005972 2.4025627 :EIG00621: 2.4066467 2.4125229 2.4135095 2.4152636 2.4171918 :EIG00626: 2.4186589 2.4233361 2.4234350 2.4367437 2.4367652 :EIG00631: 2.4403734 2.4419819 2.4460378 2.4468413 2.4599239 :EIG00636: 2.4629457 2.4638978 2.4642556 2.4729461 2.4754665 :EIG00641: 2.4770076 2.4796624 2.4816428 2.4861013 2.4889140 :EIG00646: 2.4889920 2.4957799 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984895 -6.2984895 -6.2984868 -6.2984868 -6.2984866 -6.2984866 -6.2984842 -6.2984842 -6.2981884 -6.2981884 -6.2981883 -6.2981883 -6.2981869 -6.2981869 -6.2981868 -6.2981868 -3.8136063 -3.8136063 -3.8135806 -3.8135806 -3.8135684 -3.8135684 -3.8135408 -3.8135408 -3.8135402 -3.8135402 -3.8135320 -3.8135320 -3.8135277 -3.8135277 -3.8135217 -3.8135217 -3.8134438 -3.8134438 -3.8134388 -3.8134388 -3.8134295 -3.8134295 -3.8134219 -3.8134219 -3.8133653 -3.8133653 -3.8133602 -3.8133602 -3.8133594 -3.8133594 -3.8133577 -3.8133577 -3.8046043 -3.8046043 -3.8045910 -3.8045910 -3.8045854 -3.8045854 -3.8045801 -3.8045801 -3.8045774 -3.8045774 -3.8045744 -3.8045744 -3.8045719 -3.8045719 -3.8045570 -3.8045570 -3.7062749 -3.7062748 -3.7061168 -3.7061167 -3.7059955 -3.7059954 -3.7059728 -3.7059727 -3.7052518 -3.7052518 -3.7051293 -3.7051293 -3.7051274 -3.7051274 -3.7049642 -3.7049642 -3.5869309 -3.5869309 -3.5869099 -3.5869099 -3.5868951 -3.5868951 -3.5868752 -3.5868752 -3.5868440 -3.5868440 -3.5868340 -3.5868340 -3.5868314 -3.5868314 -3.5868287 -3.5868287 -3.5828285 -3.5828285 -3.5828139 -3.5828139 -3.5828112 -3.5828112 -3.5827787 -3.5827787 -3.5827647 -3.5827647 -3.5827562 -3.5827562 -3.5827555 -3.5827555 -3.5827541 -3.5827541 -3.5816703 -3.5816703 -3.5816621 -3.5816621 -3.5816519 -3.5816519 -3.5816491 -3.5816491 -3.5816255 -3.5816255 -3.5816141 -3.5816141 -3.5816120 -3.5816120 -3.5816060 -3.5816060 -3.5741006 -3.5741006 -3.5740878 -3.5740878 -3.5740841 -3.5740841 -3.5740805 -3.5740805 -3.5740762 -3.5740762 -3.5740734 -3.5740734 -3.5740676 -3.5740675 -3.5740461 -3.5740461 -2.8441084 -2.8441084 -2.8440523 -2.8440523 -2.8440202 -2.8440202 -2.8439608 -2.8439608 -2.8415294 -2.8415294 -2.8414872 -2.8414872 -2.8414782 -2.8414782 -2.8414669 -2.8414669 -2.8387315 -2.8387315 -2.8386705 -2.8386705 -2.8386365 -2.8386364 -2.8386221 -2.8386221 -2.8383825 -2.8383824 -2.8383702 -2.8383702 -2.8383370 -2.8383370 -2.8383227 -2.8383227 -1.9415822 -1.9415822 -1.9413303 -1.9413303 -1.9409082 -1.9409082 -1.9405393 -1.9405393 -1.9377492 -1.9377492 -1.9373925 -1.9373925 -1.9370330 -1.9370330 -1.9369102 -1.9369102 -1.9367758 -1.9367758 -1.9367594 -1.9367594 -1.9366900 -1.9366900 -1.9365546 -1.9365546 -1.9358647 -1.9358647 -1.9358609 -1.9358609 -1.9358570 -1.9358570 -1.9358554 -1.9358554 -0.8936253 -0.8936253 -0.8928269 -0.8928269 -0.8917177 -0.8917177 -0.8909531 -0.8909531 -0.8347726 -0.8347726 -0.8347696 -0.8347696 -0.8346694 -0.8346694 -0.8346680 -0.8346680 -0.8044229 -0.8044229 -0.8044075 -0.8044075 -0.8043661 -0.8043661 -0.8043239 -0.8043239 -0.7981032 -0.7981032 -0.7980728 -0.7980728 -0.7980590 -0.7980590 -0.7980455 -0.7980455 -0.7487263 -0.7487263 -0.7477180 -0.7477180 -0.7435075 -0.7435075 -0.7423282 -0.7423281 -0.7423219 -0.7423219 -0.7403403 -0.7403403 -0.7403217 -0.7403217 -0.7360671 -0.7360671 -0.7260064 -0.7260064 -0.7246027 -0.7246027 -0.7245902 -0.7245901 -0.7238234 -0.7238234 -0.7225172 -0.7225172 -0.7224774 -0.7224774 -0.7207865 -0.7207865 -0.7205722 -0.7205722 -0.6760821 -0.6760821 -0.6760774 -0.6760774 -0.6743432 -0.6743432 -0.6742897 -0.6742897 -0.6639984 -0.6639984 -0.6636372 -0.6636372 -0.6628762 -0.6628762 -0.6615388 -0.6615388 -0.6594296 -0.6594296 -0.6589908 -0.6589908 -0.6573385 -0.6573385 -0.6569174 -0.6569174 -0.6552290 -0.6552290 -0.6551310 -0.6551310 -0.6546132 -0.6546132 -0.6544620 -0.6544620 -0.6110477 -0.6110477 -0.6110438 -0.6110438 -0.6109129 -0.6109129 -0.6109093 -0.6109093 -0.5946711 -0.5946711 -0.5945408 -0.5945408 -0.5940192 -0.5940192 -0.5936185 -0.5936185 -0.5924784 -0.5924784 -0.5917487 -0.5917487 -0.5916076 -0.5916076 -0.5902564 -0.5902564 -0.5852556 -0.5852556 -0.5847209 -0.5847209 -0.5844988 -0.5844988 -0.5835765 -0.5835765 -0.5823617 -0.5823617 -0.5814336 -0.5814336 -0.5796324 -0.5796324 -0.5786307 -0.5786307 -0.5779972 -0.5779972 -0.5774452 -0.5774452 -0.5759046 -0.5759046 -0.5751525 -0.5751525 -0.5725185 -0.5725185 -0.5724371 -0.5724371 -0.5716935 -0.5716935 -0.5715957 -0.5715957 -0.5646710 -0.5646710 -0.5593504 -0.5593504 -0.5573861 -0.5573861 -0.5572726 -0.5572726 -0.0346123 -0.0346123 -0.0346038 -0.0346038 -0.0346022 -0.0346022 -0.0345802 -0.0345802 -0.0313269 -0.0313269 -0.0313164 -0.0313164 -0.0313060 -0.0313060 -0.0313040 -0.0313040 0.0589372 0.0589372 0.0589449 0.0589449 0.0603118 0.0603118 0.0603134 0.0603134 0.1326868 0.1326868 0.1326882 0.1326882 0.1329530 0.1329530 0.1329707 0.1329707 0.1462085 0.1462085 0.1462679 0.1462679 0.1464294 0.1464294 0.1464853 0.1464853 0.1579738 0.1579738 0.1582939 0.1582939 0.1600664 0.1600664 0.1621834 0.1621835 0.1725438 0.1725438 0.1727895 0.1727895 0.1734205 0.1734205 0.1739036 0.1739036 0.1748322 0.1748322 0.1755185 0.1755185 0.1757865 0.1757865 0.1758197 0.1758197 0.2055847 0.2055847 0.2059033 0.2059033 0.2064608 0.2064608 0.2069536 0.2069536 0.2285032 0.2285032 0.2366025 0.2366025 0.2455071 0.2455071 0.2490435 0.2490435 0.2603183 0.2603183 0.2607588 0.2607588 0.2628653 0.2628653 0.2650106 0.2650107 0.2730918 0.2730918 0.2733814 0.2733814 0.2740487 0.2740487 0.2743212 0.2743212 0.3098274 0.3098274 0.3101591 0.3101591 0.3169284 0.3169284 0.3180835 0.3180835 0.3312742 0.3312742 0.3317283 0.3317283 0.3333476 0.3333476 0.3338440 0.3338441 0.3338691 0.3338692 0.3344208 0.3344208 0.3357250 0.3357250 0.3369755 0.3369755 0.3387898 0.3387899 0.3394438 0.3394438 0.3401286 0.3401286 0.3442244 0.3442244 0.3447678 0.3447678 0.3455685 0.3455685 0.3465293 0.3465293 0.3474657 0.3474657 0.3542153 0.3542153 0.3583155 0.3583155 0.3586474 0.3586475 0.3615409 0.3615409 0.3626402 0.3626402 0.3690962 0.3690962 0.3719726 0.3719726 0.3723719 0.3723719 0.3734312 0.3734312 0.3756691 0.3756691 0.3779301 0.3779301 0.3799244 0.3799244 0.3807415 0.3807415 0.3842340 0.3842340 0.3846823 0.3846823 0.3906028 0.3906028 0.3920593 0.3920594 0.3925269 0.3925269 0.3946882 0.3946882 0.3949607 0.3949607 0.3969485 0.3969485 0.3970252 0.3970252 0.3989420 0.3989420 0.3999063 0.3999063 0.4001324 0.4001325 0.4009835 0.4009835 0.4021215 0.4021215 0.4037238 0.4037238 0.4081486 0.4081486 0.4083250 0.4083250 0.4147513 0.4147513 0.4148643 0.4148643 0.4707021 0.4707021 0.4771028 0.4771028 0.4847931 0.4847931 0.4885424 0.4885424 0.4903207 0.4903207 0.4939134 0.4939134 0.4985053 0.4985053 0.5006851 0.5006851 0.5085359 0.5085359 0.5094028 0.5094028 0.5125291 0.5125291 0.5159716 0.5159716 0.5613697 0.5613697 0.5619898 0.5619898 0.5625831 0.5625831 0.5627737 0.5627737 0.5922650 0.5922650 0.5929273 0.5929273 0.5934528 0.5934528 0.5935192 0.5935192 0.6645219 0.6645219 0.6645675 0.6645675 0.6653046 0.6653046 0.6653259 0.6653259 0.6900394 0.6900394 0.6951850 0.6951850 0.6982169 0.6982169 0.6985183 0.6985183 0.7647678 0.7647678 0.7683177 0.7683177 0.7720448 0.7720448 0.7779763 0.7779763 0.7839736 0.7839737 0.7864710 0.7864710 0.7918138 0.7918138 0.7945328 0.7945328 0.7949881 0.7949881 0.7971996 0.7971996 0.8014848 0.8014848 0.8155647 0.8155647 0.8408000 0.8408000 0.8408502 0.8408502 0.8563005 0.8563005 0.8563773 0.8563773 0.8810566 0.8810566 0.8811486 0.8811486 0.8843738 0.8843738 0.8968513 0.8968513 0.9021244 0.9021244 0.9029120 0.9029120 0.9042195 0.9042195 0.9127324 0.9127324 0.9202573 0.9202573 0.9229138 0.9229138 0.9404444 0.9404444 0.9583027 0.9583027 0.9673984 0.9673984 0.9675715 0.9675715 0.9676333 0.9676333 0.9677843 0.9677843 0.9732238 0.9732238 0.9734542 0.9734542 0.9739391 0.9739391 0.9743950 0.9743950 0.9852835 0.9852835 1.0017094 1.0017094 1.0031885 1.0031885 1.0045635 1.0045635 1.0059142 1.0059142 1.0064992 1.0064992 1.0159025 1.0159025 1.0160226 1.0160226 1.0173388 1.0173388 1.0182395 1.0182395 1.0221721 1.0221721 1.0223451 1.0223451 1.0225859 1.0225859 1.0226518 1.0226518 1.0277276 1.0277276 1.0307252 1.0307252 1.0324196 1.0324196 1.0401029 1.0401029 1.0473277 1.0473277 1.0535716 1.0535716 1.0563168 1.0563169 1.0564903 1.0564903 1.0772455 1.0772455 1.0779092 1.0779092 1.0921033 1.0921033 1.1004670 1.1004670 1.1098860 1.1098860 1.1155713 1.1155713 1.1228956 1.1228956 1.1257719 1.1257719 1.1420463 1.1420463 1.1461010 1.1461010 1.1462491 1.1462491 1.1488811 1.1488811 1.1496328 1.1496328 1.1523918 1.1523918 1.1598411 1.1598411 1.1717181 1.1717181 1.1722197 1.1722197 1.1742992 1.1742992 1.1747582 1.1747582 1.1757913 1.1757913 1.1768111 1.1768111 1.1768502 1.1768502 1.1777531 1.1777531 1.1787462 1.1787462 1.1789265 1.1789265 1.1806573 1.1806573 1.1890467 1.1890467 1.1893729 1.1893729 1.1900403 1.1900403 1.1927868 1.1927868 1.1931391 1.1931391 1.1934388 1.1934388 1.1938564 1.1938564 1.1948881 1.1948881 1.2014071 1.2014071 1.2083368 1.2083368 1.2134922 1.2134922 1.2163825 1.2163825 1.2440754 1.2440754 1.2449888 1.2449888 1.2768952 1.2768952 1.2790545 1.2790545 1.2817470 1.2817470 1.2853845 1.2853845 1.2873731 1.2873731 1.2956679 1.2956679 1.2985898 1.2985898 1.3107159 1.3107159 1.3244615 1.3244615 1.3273745 1.3273745 1.3351767 1.3351767 1.3384835 1.3384835 1.3408045 1.3408045 1.3417505 1.3417505 1.3446853 1.3446853 1.3592571 1.3592571 1.3603425 1.3603425 1.3905584 1.3905584 1.4082151 1.4082151 1.4082284 1.4082284 1.4083720 1.4083720 1.4083888 1.4083888 1.4221992 1.4221992 1.4222947 1.4222947 1.4401033 1.4401033 1.4426318 1.4426318 1.4603808 1.4603808 1.4656068 1.4656068 1.4665597 1.4665597 1.4699820 1.4699820 1.4713415 1.4713415 1.4721207 1.4721207 1.4825740 1.4825740 1.4877694 1.4877694 1.4938588 1.4938588 1.4948265 1.4948265 1.4968143 1.4968143 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.042814.0399 1.0272 1.0271 1.0246 0.6741 1.2466 0.7313 1.2695 1.2697 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0303 -6.1768 5.8421 -3.1102 0.2231 -0.3532 14.0001 -3.6778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1373 0.1897 0.1318 0.2146 4.8197 0.4242 0.0398 0.2522 QXX QXY QYY QZZ UP TO R :VZZ001: -2.34365 -0.00474 -2.35878 4.70243 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232115 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.042814.0399 1.0272 1.0271 1.0246 0.6741 1.2466 0.7313 1.2695 1.2697 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0303 -6.1767 5.8421 -3.1103 0.2250 -0.3505 14.0001 -3.6778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1373 0.1885 0.1318 0.2152 4.8178 0.4241 0.0398 0.2519 QXX QXY QYY QZZ UP TO R :VZZ002: -2.35474 0.00470 -2.36166 4.71639 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537763 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9186 -1.9328 5.2500 -0.6199 0.0110 -0.4191 0.0016 -0.5781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0334 0.2959 0.1579 0.2964 0.1497 0.2803 0.0126 0.2841 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20282 3.28236 3.18388 -6.38670 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538058 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9186 -1.9325 5.2502 -0.6195 0.0110 -0.4188 0.0016 -0.5741 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0332 0.2949 0.1578 0.2958 0.1501 0.2802 0.0126 0.2833 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18410 3.31164 3.21234 -6.39644 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537806 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9186 -1.9329 5.2501 -0.6199 0.0110 -0.4202 0.0016 -0.5786 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0334 0.2961 0.1579 0.2964 0.1497 0.2807 0.0126 0.2839 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20481 -3.28161 3.18383 -6.38864 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538069 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9186 -1.9325 5.2501 -0.6196 0.0110 -0.4201 0.0016 -0.5763 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0332 0.2950 0.1579 0.2961 0.1501 0.2802 0.0126 0.2837 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18764 -3.31099 3.21003 -6.39767 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568900 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2090 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6691 -0.7115 0.1755 -0.1270 0.0029 -1.1287 0.0007 -1.5348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0283 0.2217 3.6775 0.2569 0.0111 0.3875 0.0027 0.3999 QXX QXY QYY QZZ UP TO R :VZZ007: -3.81087 0.07771 -3.81058 7.62145 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568871 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6690 -0.7113 0.1730 -0.1288 0.0029 -1.1247 0.0007 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0282 0.2185 3.6801 0.2566 0.0111 0.3869 0.0027 0.3996 QXX QXY QYY QZZ UP TO R :VZZ008: -3.83008 0.04520 -3.83786 7.66795 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568936 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8531 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6691 -0.7115 0.1742 -0.1279 0.0029 -1.1256 0.0007 -1.5306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0282 0.2207 3.6789 0.2569 0.0111 0.3872 0.0027 0.3995 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80706 -0.04700 -3.80944 7.61650 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.569082 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8533 0.0140 0.0034 1.3352 1.3354 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6689 -0.7114 0.1711 -0.1298 0.0029 -1.1292 0.0007 -1.5293 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0284 0.2215 3.6822 0.2572 0.0111 0.3876 0.0027 0.4001 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82897 -0.07869 -3.83727 7.66623 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697240 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9513 0.0380 0.0098 1.3126 1.3126 1.4043 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6573 -0.8117 0.2164 -0.1729 0.0063 -1.6608 0.0018 -2.2031 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0371 0.2538 3.7349 0.2753 0.0318 0.4204 0.0079 0.3927 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13305 -8.36236 3.13207 -6.26512 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697233 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6573 -0.8117 0.2175 -0.1722 0.0063 -1.6616 0.0018 -2.2017 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0371 0.2540 3.7338 0.2755 0.0318 0.4204 0.0079 0.3929 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13248 -8.36296 3.13234 -6.26481 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.005074 :SUM : SUM OF EIGENVALUES = -766.026695475 :XSUM : SUM OF EIGENVALUES = -766.621346185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.123570374 Phidc= 93.8132296457 Eimp-TrlogGimp= -42.8931332417 Tr(Sigma*G)/2-Phidc= -50.6896592717 = 17.5244520349 sum_i Sigma_oo(i)*n(i)/2= 43.3631224075 *n/2= 44.0757491466 :EORB -29.8049725262 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 24.635941637 0.000000000 0.000000000 24.635941637 :1S 001: 1S -5586.651672248 Ry :2S 001: 2S -975.843163003 Ry :2PP001: 2P* -934.623652607 Ry :2P 001: 2P -814.978974079 Ry :3S 001: 3S -227.562465723 Ry :3PP001: 3P* -209.124799217 Ry :3P 001: 3P -182.925354821 Ry :3DD001: 3D* -152.197134980 Ry :3D 001: 3D -146.536415526 Ry :4S 001: 4S -47.857834638 Ry :4PP001: 4P* -40.081642716 Ry :4P 001: 4P -33.885159430 Ry :4DD001: 4D* -21.153629693 Ry :4D 001: 4D -20.003472318 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 23.581179728 0.000000000 0.000000000 -23.581179728 :1S 002: 1S -5586.651679611 Ry :2S 002: 2S -975.843170645 Ry :2PP002: 2P* -934.623660184 Ry :2P 002: 2P -814.978981700 Ry :3S 002: 3S -227.562474189 Ry :3PP002: 3P* -209.124807608 Ry :3P 002: 3P -182.925363330 Ry :3DD002: 3D* -152.197143289 Ry :3D 002: 3D -146.536423870 Ry :4S 002: 4S -47.857844047 Ry :4PP002: 4P* -40.081652077 Ry :4P 002: 4P -33.885168677 Ry :4DD002: 4D* -21.153638757 Ry :4D 002: 4D -20.003481317 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 95.136388561 0.000000000 0.000000000 95.136388561 :1S 003: 1S -1169.832099140 Ry :2S 003: 2S -157.442734197 Ry :2PP003: 2P* -143.181001035 Ry :2P 003: 2P -138.152990657 Ry :3S 003: 3S -23.441576522 Ry :3PP003: 3P* -18.262797933 Ry :3P 003: 3P -17.492034330 Ry :3DD003: 3D* -8.405191055 Ry :3D 003: 3D -8.270696759 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.807455624 0.000000000 0.000000000 86.807455624 :1S 004: 1S -1169.831746629 Ry :2S 004: 2S -157.442371030 Ry :2PP004: 2P* -143.180638498 Ry :2P 004: 2P -138.152627973 Ry :3S 004: 3S -23.441218998 Ry :3PP004: 3P* -18.262440203 Ry :3P 004: 3P -17.491676668 Ry :3DD004: 3D* -8.404832151 Ry :3D 004: 3D -8.270337880 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 95.139971526 0.000000000 0.000000000 95.139971526 :1S 005: 1S -1169.832152323 Ry :2S 005: 2S -157.442786929 Ry :2PP005: 2P* -143.181053794 Ry :2P 005: 2P -138.153043410 Ry :3S 005: 3S -23.441630031 Ry :3PP005: 3P* -18.262851430 Ry :3P 005: 3P -17.492087843 Ry :3DD005: 3D* -8.405244464 Ry :3D 005: 3D -8.270750173 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 87.760492803 0.000000000 0.000000000 87.760492803 :1S 006: 1S -1169.831830471 Ry :2S 006: 2S -157.442451532 Ry :2PP006: 2P* -143.180719568 Ry :2P 006: 2P -138.152708947 Ry :3S 006: 3S -23.441293431 Ry :3PP006: 3P* -18.262514670 Ry :3P 006: 3P -17.491750963 Ry :3DD006: 3D* -8.404906558 Ry :3D 006: 3D -8.270412224 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.711952766 0.000000000 0.000000000 265.711952766 :1S 007: 1S -36.591512297 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.557051395 0.000000000 0.000000000 266.557051395 :1S 008: 1S -36.591269697 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.735109225 0.000000000 0.000000000 265.735109225 :1S 009: 1S -36.591584844 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.512901277 0.000000000 0.000000000 266.512901277 :1S 010: 1S -36.591399967 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.534032548 -179.973339691 -179.983103429 -1.803664488 :1S 011: 1S -36.638267682 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.658073969 -180.070910980 -180.060776398 1.821663905 :1S 012: 1S -36.638233522 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.751947 0.000000 5496469.226600 5504166.978548 :RTO002: 2 7697.753276 0.000000 5496469.225970 5504166.979246 :RTO003: 3 163.938325 0.000000 72195.838854 72359.777179 :RTO004: 4 163.917606 0.000000 72195.839148 72359.756754 :RTO005: 5 163.938309 0.000000 72195.838837 72359.777146 :RTO006: 6 163.917936 0.000000 72195.839493 72359.757429 :RTO007: 7 15.118773 0.000000 304.084514 319.203287 :RTO008: 8 15.117350 0.000000 304.084662 319.202012 :RTO009: 9 15.118692 0.000000 304.084598 319.203290 :RTO010: 10 15.117547 0.000000 304.084625 319.202172 :RTO011: 11 14.964583 0.000000 304.065584 319.030166 :RTO012: 12 14.964680 0.000000 304.065540 319.030219 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2814712 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2321039 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2321015 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5375902 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378850 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376331 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378956 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688999 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5688705 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5689363 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5690823 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6972401 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6972331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00125 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2722405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335583 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335446 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376505 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379267 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376425 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378996 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688517 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689734 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688599 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689105 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970282 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970329 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010519 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000385 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000340 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000111 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000220 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000416 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001018 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001286 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001825 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002235 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001829 :DIS : CHARGE DISTANCE ( 0.0010519 for atom 2 spin 1) 0.0002481 :BIG check (qbig,qrms,qtot) 0.351D-03 0.295D-03 0.248D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.46187 DISTAN 1.699E-02 % :CHARG: CLM CHARGE /ATOM 70.45960 DISTAN 5.507E-04 % Step History 1 3.5000E-02 1.0158E+00 1.0000E+00 5.0000E-01 2 1.7500E-02 9.0588E-01 1.0000E+00 1.0000E+00 3 1.8213E-02 9.8849E-01 9.9916E-01 1.0000E+00 4 1.8686E-02 1.1949E+00 9.5946E-01 1.0000E+00 5 1.7226E-02 6.3706E-01 7.2898E-01 9.3891E-01 6 2.0009E-02 6.1646E-01 6.0485E-01 1.0000E+00 7 2.7087E-02 1.0568E+00 8.2785E-01 1.0000E+00 8 3.0173E-02 1.0000E+00 3.8905E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.308100E+00 0.000000E+00 6.324845E-01 5.871623E+00 8.990999E+00 0.000000E+00 2 1.876875E-01 0.000000E+00 3.494951E-01 1.787005E+00 2.107836E+00 0.000000E+00 3 4.454288E-03 0.000000E+00 5.318551E-01 2.466896E-01 3.059380E-01 0.000000E+00 4 8.309430E-04 0.000000E+00 5.937973E-01 7.509521E-02 7.669553E-02 0.000000E+00 5 2.978338E-04 0.000000E+00 7.443445E-01 1.812384E-02 1.843747E-02 0.000000E+00 6 5.859081E-13 0.000000E+00 3.705589E-01 9.365828E-04 9.641192E-04 0.000000E+00 7 9.488701E-06 0.000000E+00 1.050712E-01 3.564798E-04 3.656441E-04 0.000000E+00 8 2.801009E-05 0.000000E+00 1.738015E-01 1.705927E-04 1.724139E-04 0.000000E+00 :INFO : / 0.164D+01 0.177D+01 :INFO : Ratio Explained 7.457E-06 Expected diagonalization 3.3594E-04 2.5000E-04 :INFO : Singular value 8.992E+00 Weight 1.000E+00 Projections 5.384E-03 -1.584E-03 :INFO : Singular value 2.108E+00 Weight 1.000E+00 Projections -6.002E-03 -4.896E-03 :INFO : Singular value 3.060E-01 Weight 1.000E+00 Projections -8.202E-03 1.113E-02 :INFO : Singular value 7.669E-02 Weight 1.000E+00 Projections 4.895E-03 -1.364E-02 :INFO : Singular value 1.843E-02 Weight 9.998E-01 Projections -7.499E-03 5.971E-03 :INFO : Singular value 9.641E-04 Weight 9.370E-01 Projections 1.151E-02 1.266E-02 :INFO : Singular value 3.656E-04 Weight 6.814E-01 Projections 1.900E-02 -2.004E-02 :INFO : Singular value 1.724E-04 Weight 3.223E-01 Projections -1.510E-02 -3.927E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 30.92 1.720E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 44.08 2.856E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.97 :INFO : Bounds 0.283D-01 0.200D+00 0.781D+00 0.283D-01 :DIRM : MEMORY 8/8 RESCALE 8.22 RED 1.235 PRED 0.389 NEXT 0.192 COND 9.25E-01 :INFOA : Angle MSEC to MSR1 Full 44.58 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.289E-04 |PRATT|= 1.043E-02 ANGLE= 57.0 DEGREES :DIRQ : |MSR1|= 1.431E-04 |PRATT|= 4.656E-03 ANGLE= 51.3 DEGREES :DIR : |MSR1|= 1.926E-04 |PRATT|= 1.142E-02 ANGLE= 58.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.028 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2721177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335489 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335393 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376481 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379242 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376403 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378979 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688603 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689618 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688538 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689223 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970352 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.26617760 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 7.172 0.000 0.000 -7.172 partial forces :FOR002: 2.ATOM 6.561 0.000 0.000 6.561 partial forces :FOR003: 3.ATOM 2.648 0.000 0.000 2.648 partial forces :FOR004: 4.ATOM 2.540 0.000 0.000 2.540 partial forces :FOR005: 5.ATOM 2.703 0.000 0.000 2.703 partial forces :FOR006: 6.ATOM 2.215 0.000 0.000 2.215 partial forces :FOR007: 7.ATOM 83.256 0.000 0.000 -83.256 partial forces :FOR008: 8.ATOM 83.691 0.000 0.000 -83.691 partial forces :FOR009: 9.ATOM 82.975 0.000 0.000 -82.975 partial forces :FOR010: 10.ATOM 83.842 0.000 0.000 -83.842 partial forces :FOR011: 11.ATOM 84.466 59.823 59.624 0.845 partial forces :FOR012: 12.ATOM 84.861 59.903 60.102 -0.875 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -7.172 partial forces :FCA002: 2.ATOM 0.000 0.000 6.561 partial forces :FCA003: 3.ATOM 0.000 0.000 2.648 partial forces :FCA004: 4.ATOM 0.000 0.000 2.540 partial forces :FCA005: 5.ATOM 0.000 0.000 2.703 partial forces :FCA006: 6.ATOM 0.000 0.000 2.215 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.256 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.691 partial forces :FCA009: 9.ATOM 0.000 0.000 -82.975 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.842 partial forces :FCA011: 11.ATOM 59.823 59.624 0.845 partial forces :FCA012: 12.ATOM 59.903 60.102 -0.875 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -7.171996674 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.561154320 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.648192193 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.540225794 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.703259194 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.215156802 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.256253622 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.691303775 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -82.975232828 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.841887986 partial forces :FGL011: 11.ATOM 59.822756799 59.623517898 0.845466742 partial forces :FGL012: 12.ATOM 59.902501082 60.102271318 -0.874577810 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE090: 90. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10466E+00 :EFG001: EFG = 4.53962 *10**21 V / m**2 V20 TOT/SRF= 3.93143 -0.07035 V22 TOT/SRF= 0.01203 0.00002 V22M TOT/SRF= 0.00057 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25778 0.00057 0.00000 -2.25777 0.00000 0.00000 0.00057 -2.28184 0.00000 0.00000 -2.28185 0.00000 0.00000 0.00000 4.53962 0.00000 0.00000 4.53962 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0236 0.0000 0.0236 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.4 :ETA001: ASYMM. ETA = 0.00531 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10465E+00 :EFG002: EFG = 4.48308 *10**21 V / m**2 V20 TOT/SRF= 3.88246 -0.07069 V22 TOT/SRF= -0.00141 0.00003 V22M TOT/SRF= -0.00036 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.24295 -0.00036 0.00000 -2.24300 0.00000 0.00000 -0.00036 -2.24013 0.00000 0.00000 -2.24008 0.00000 0.00000 0.00000 4.48308 0.00000 0.00000 4.48308 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1254 0.0000 0.1254 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 7.1 :ETA002: ASYMM. ETA = 0.00065 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23913E+00 :EFG003: EFG = 6.51092 *10**21 V / m**2 V20 TOT/SRF= -5.55525 -0.03579 V22 TOT/SRF= 0.00640 0.00010 V22M TOT/SRF= 3.30358 0.02738 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21373 3.30358 0.00000 6.51092 0.00000 0.00000 3.30358 3.20093 0.00000 0.00000 -0.09626 0.00000 0.00000 0.00000 -6.41465 0.00000 0.00000 -6.41465 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9981 0.0000 0.9981 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97043 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23944E+00 :EFG004: EFG = 6.54208 *10**21 V / m**2 V20 TOT/SRF= -5.56194 -0.03582 V22 TOT/SRF= -0.01059 -0.00010 V22M TOT/SRF= 3.33087 0.02740 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20059 3.33087 0.00000 -0.11970 0.00000 0.00000 3.33087 3.22178 0.00000 0.00000 6.54208 0.00000 0.00000 0.00000 -6.42238 0.00000 0.00000 -6.42238 MAIN DIRECTIONS OF THE EFG 1.0000 0.9968 0.0000 -0.9968 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96341 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23908E+00 :EFG005: EFG = 6.50701 *10**21 V / m**2 V20 TOT/SRF= -5.55385 -0.03579 V22 TOT/SRF= 0.01338 0.00008 V22M TOT/SRF= -3.30046 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21990 -3.30046 0.00000 6.50701 0.00000 0.00000 -3.30046 3.19314 0.00000 0.00000 -0.09397 0.00000 0.00000 0.00000 -6.41304 0.00000 0.00000 -6.41304 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97112 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54431 *10**21 V / m**2 V20 TOT/SRF= -5.56429 -0.03584 V22 TOT/SRF= -0.01452 -0.00006 V22M TOT/SRF= -3.33173 -0.02738 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19802 -3.33173 0.00000 -0.11922 0.00000 0.00000 -3.33173 3.22706 0.00000 0.00000 6.54431 0.00000 0.00000 0.00000 -6.42508 0.00000 0.00000 -6.42508 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9957 0.0000 0.9957 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96356 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24427 *10**21 V / m**2 V20 TOT/SRF= 7.13975 0.51750 V22 TOT/SRF= -0.00047 0.00012 V22M TOT/SRF= 0.07788 0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12260 0.07788 0.00000 -4.20002 0.00000 0.00000 0.07788 -4.12166 0.00000 0.00000 -4.04425 0.00000 0.00000 0.00000 8.24427 0.00000 0.00000 8.24427 MAIN DIRECTIONS OF THE EFG 1.0000 0.9940 0.0000 -0.9940 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.8 :ETA007: ASYMM. ETA = 0.01889 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68794E+00 :EFG008: EFG = 8.29583 *10**21 V / m**2 V20 TOT/SRF= 7.18440 0.51783 V22 TOT/SRF= 0.00451 -0.00009 V22M TOT/SRF= 0.04571 0.00077 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14341 0.04571 0.00000 -4.10198 0.00000 0.00000 0.04571 -4.15242 0.00000 0.00000 -4.19385 0.00000 0.00000 0.00000 8.29583 0.00000 0.00000 8.29583 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9063 0.0000 0.9063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.2 :ETA008: ASYMM. ETA = 0.01107 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68766E+00 :EFG009: EFG = 8.24711 *10**21 V / m**2 V20 TOT/SRF= 7.14221 0.51741 V22 TOT/SRF= 0.00143 0.00014 V22M TOT/SRF= -0.04736 -0.00081 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12212 -0.04736 0.00000 -4.07617 0.00000 0.00000 -0.04736 -4.12499 0.00000 0.00000 -4.17094 0.00000 0.00000 0.00000 8.24711 0.00000 0.00000 8.24711 MAIN DIRECTIONS OF THE EFG 1.0000 0.9703 0.0000 -0.9703 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.1 :ETA009: ASYMM. ETA = 0.01149 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68785E+00 :EFG010: EFG = 8.29143 *10**21 V / m**2 V20 TOT/SRF= 7.18059 0.51790 V22 TOT/SRF= 0.00367 -0.00006 V22M TOT/SRF= -0.07894 -0.00094 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14204 -0.07894 0.00000 -4.06669 0.00000 0.00000 -0.07894 -4.14938 0.00000 0.00000 -4.22474 0.00000 0.00000 0.00000 8.29143 0.00000 0.00000 8.29143 MAIN DIRECTIONS OF THE EFG 1.0000 0.9546 0.0000 -0.9546 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.7 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75246 *10**21 V / m**2 V20 TOT/SRF= -5.94624 -0.47974 V22 TOT/SRF= -0.00078 0.00001 V22M TOT/SRF= -9.31936 -0.87279 V21 TOT/SRF= -0.07656 -0.00080 V21M TOT/SRF= -0.11405 -0.00142 3.43228 -9.31936 -0.07656 12.75246 0.00000 0.00000 -9.31936 3.43385 -0.11405 0.00000 -5.86810 0.00000 -0.07656 -0.11405 -6.86613 0.00000 0.00000 -6.88436 MAIN DIRECTIONS OF THE EFG -0.9999 1.0000 0.0945 1.0000 0.9995 0.0964 -0.0019 -0.1909 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07969 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75191 *10**21 V / m**2 V20 TOT/SRF= -5.94640 -0.47972 V22 TOT/SRF= 0.00141 -0.00001 V22M TOT/SRF= -9.31871 -0.87282 V21 TOT/SRF= 0.07342 0.00077 V21M TOT/SRF= 0.11633 0.00147 3.43457 -9.31871 0.07342 12.75191 0.00000 0.00000 -9.31871 3.43174 0.11633 0.00000 -5.86753 0.00000 0.07342 0.11633 -6.86631 0.00000 0.00000 -6.88438 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0939 -0.9999 0.9997 -0.0961 -0.0022 0.1900 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07974 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 31.649790707 0.000000000 0.000000000 -31.649790707 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.272768176 0.000000000 0.000000000 30.272768176 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 92.462425273 0.000000000 0.000000000 -92.462425273 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.325893712 0.000000000 0.000000000 -84.325893712 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 92.407697495 0.000000000 0.000000000 -92.407697495 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 85.431313099 0.000000000 0.000000000 -85.431313099 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.968889342 0.000000000 0.000000000 -348.968889342 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.266507973 0.000000000 0.000000000 -350.266507973 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.742022602 0.000000000 0.000000000 -348.742022602 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.365356427 0.000000000 0.000000000 -350.365356427 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.027691622 239.810290395 239.632653317 2.644195787 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.506941657 239.971262255 240.148875573 -2.697088391 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1255120E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1255120E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1255240E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1255240E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534861E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534861E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4541134E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4541134E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4535025E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4535025E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540918E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540918E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8243691E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8243691E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8218749E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8218749E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8241167E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8241167E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8221618E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8221618E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1445971E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1445971E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1446071E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1446071E-02 :DEN : DENSITY INTEGRAL = -154607.50148106 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62170 0.62170 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01791 -1.01789 :VZERO:v0,v0c,v0x 0.16709 0.62170 -0.45461 v5,v5c,v5x 0.16709 0.62170 -0.45461 :VZERY:v0,v0c,v0x -1.94261 -1.01791 -0.92470 v5,v5c,v5x -1.94260 -1.01789 -0.92471 :VZERX:v0,v0c,v0x -0.06892 0.52203 -0.59095 v5,v5c,v5x -0.06892 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 151 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6828 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 149 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 154 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6828 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 175 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 168 LOCAL ORBITAL :E1_0004: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 171 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9934 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 175 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 173 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 175 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 197 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 188 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 197 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 192 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984903 -6.2984876 -6.2984874 -6.2984850 -6.2981893 :EIG00006: -6.2981892 -6.2981878 -6.2981877 -3.6854031 -3.6853909 :EIG00011: -3.6853898 -3.6853844 -3.6853757 -3.6853741 -3.6853570 :EIG00016: -3.6853540 -3.6853094 -3.6853071 -3.6853052 -3.6853024 :EIG00021: -3.6852948 -3.6852899 -3.6852886 -3.6852876 -3.6852420 :EIG00026: -3.6852085 -3.6851939 -3.6851859 -3.6851778 -3.6851678 :EIG00031: -3.6851638 -3.6851468 -3.6785989 -3.6785936 -3.6785906 :EIG00036: -3.6785794 -3.6785543 -3.6785459 -3.6785448 -3.6785426 :EIG00041: -3.6772552 -3.6772424 -3.6772376 -3.6772347 -3.6772330 :EIG00046: -3.6772267 -3.6772239 -3.6772225 -3.6772203 -3.6772199 :EIG00051: -3.6772171 -3.6772157 -3.6772074 -3.6772016 -3.6771988 :EIG00056: -3.6771974 -3.6682744 -3.6682727 -3.6682713 -3.6682648 :EIG00061: -3.6682639 -3.6682499 -3.6682306 -3.6682092 -3.1244356 :EIG00066: -3.1244339 -3.1244263 -3.1244221 -3.1244103 -3.1244056 :EIG00071: -3.1243961 -3.1243913 -3.1231028 -3.1230958 -3.1230716 :EIG00076: -3.1230693 -3.1230585 -3.1230531 -3.1230508 -3.1230398 :EIG00081: -3.1184973 -3.1184740 -3.1184686 -3.1184377 -3.1183898 :EIG00086: -3.1183890 -3.1183756 -3.1183686 -1.9415835 -1.9413324 :EIG00091: -1.9409129 -1.9405458 -1.9377507 -1.9373955 -1.9370372 :EIG00096: -1.9369130 -1.9367769 -1.9367606 -1.9366923 -1.9365588 :EIG00101: -1.9358661 -1.9358623 -1.9358585 -1.9358568 -0.8931838 :EIG00106: -0.8923840 -0.8912694 -0.8904979 -0.8340910 -0.8340873 :EIG00111: -0.8339928 -0.8339898 -0.8016236 -0.8015836 -0.8015625 :EIG00116: -0.8014539 -0.8005800 -0.8005637 -0.8004601 -0.8004581 :EIG00121: -0.7471592 -0.7459643 -0.7415971 -0.7413510 -0.7413412 :EIG00126: -0.7392541 -0.7392530 -0.7340081 -0.7250932 -0.7229526 :EIG00131: -0.7229506 -0.7220446 -0.7205195 -0.7205181 -0.7196852 :EIG00136: -0.7195623 -0.6442074 -0.6442060 -0.6416835 -0.6416640 :EIG00141: -0.6372502 -0.6372125 -0.6322322 -0.6322172 -0.6277958 :EIG00146: -0.6277898 -0.6258242 -0.6258101 -0.6236752 -0.6236414 :EIG00151: -0.6223610 -0.6223172 -0.6200593 -0.6199408 -0.6176826 :EIG00156: -0.6174878 -0.6144532 -0.6141990 -0.6141024 -0.6119048 :EIG00161: -0.6090610 -0.6078718 -0.6042408 -0.6023600 -0.6017082 :EIG00166: -0.6014025 -0.6013396 -0.6011091 -0.6002926 -0.5980811 :EIG00171: -0.5979841 -0.5969816 -0.5964650 -0.5960780 -0.5960556 :EIG00176: -0.5947864 -0.5920126 -0.5919797 -0.5896696 -0.5896237 :EIG00181: -0.5799857 -0.5748067 -0.5740330 -0.5731609 -0.0333161 :EIG00186: -0.0333084 -0.0333057 -0.0332799 -0.0286509 -0.0286383 :EIG00191: -0.0286296 -0.0286243 0.0583978 0.0584049 0.0597180 :EIG00196: 0.0597184 0.1404249 0.1404440 0.1413019 0.1413661 :EIG00201: 0.1431661 0.1432209 0.1442027 0.1442133 0.1613121 :EIG00206: 0.1617491 0.1638359 0.1663302 0.1693278 0.1693294 :EIG00211: 0.1726895 0.1726898 0.1871993 0.1873999 0.1879538 :EIG00216: 0.1885541 0.1917683 0.1921192 0.1926175 0.1929952 :EIG00221: 0.2249208 0.2340683 0.2448107 0.2496250 0.2687102 :EIG00226: 0.2687894 0.2692660 0.2692994 0.2697252 0.2701716 :EIG00231: 0.2706910 0.2724149 0.3100146 0.3103147 0.3173847 :EIG00236: 0.3184672 0.3317992 0.3318503 0.3333552 0.3341378 :EIG00241: 0.3355937 0.3356879 0.3365031 0.3378043 0.3378823 :EIG00246: 0.3385300 0.3394186 0.3436156 0.3445664 0.3461127 :EIG00251: 0.3468715 0.3474522 0.3539538 0.3600851 0.3602112 :EIG00256: 0.3630635 0.3643099 0.3685883 0.3718367 0.3723094 :EIG00261: 0.3734540 0.3756334 0.3794641 0.3814570 0.3815977 :EIG00266: 0.3844458 0.3861436 0.3906728 0.3927425 0.3935260 :EIG00271: 0.3953719 0.3957952 0.3961147 0.3977566 0.3989600 :EIG00276: 0.3994403 0.3996252 0.3997946 0.4021363 0.4027003 :EIG00281: 0.4081803 0.4082814 0.4147936 0.4148071 0.4812040 :EIG00286: 0.4812387 0.4874109 0.4875944 0.4960247 0.4962223 :EIG00291: 0.5010729 0.5012705 0.5017440 0.5017594 0.5021567 :EIG00296: 0.5022252 0.5773986 0.5776922 0.5780556 0.5784465 :EIG00301: 0.5792932 0.5801874 0.5803550 0.5805336 0.6606056 :EIG00306: 0.6606201 0.6614077 0.6615383 0.6855852 0.6904171 :EIG00311: 0.6931662 0.6933324 0.7647635 0.7679508 0.7720261 :EIG00316: 0.7778124 0.7834748 0.7836795 0.7874542 0.7901504 :EIG00321: 0.7908639 0.7971404 0.8000649 0.8155200 0.8407424 :EIG00326: 0.8407759 0.8561671 0.8562295 0.8808848 0.8809576 :EIG00331: 0.8843825 0.8969190 0.9019238 0.9026999 0.9042125 :EIG00336: 0.9127624 0.9202486 0.9229288 0.9404327 0.9582843 :EIG00341: 0.9674192 0.9675801 0.9675952 0.9677932 0.9693629 :EIG00346: 0.9695584 0.9700291 0.9704941 0.9852667 1.0017443 :EIG00351: 1.0031761 1.0046667 1.0060732 1.0065278 1.0159608 :EIG00356: 1.0165631 1.0170437 1.0170689 1.0220524 1.0222904 :EIG00361: 1.0223039 1.0223781 1.0275850 1.0306429 1.0321956 :EIG00366: 1.0398939 1.0470360 1.0534131 1.0561969 1.0563269 :EIG00371: 1.0772476 1.0778186 1.0921111 1.1004742 1.1099178 :EIG00376: 1.1156510 1.1237276 1.1249748 1.1419225 1.1463123 :EIG00381: 1.1463753 1.1486997 1.1494072 1.1519436 1.1596138 :EIG00386: 1.1716767 1.1722450 1.1742412 1.1750696 1.1755549 :EIG00391: 1.1766506 1.1769421 1.1776091 1.1785918 1.1788269 :EIG00396: 1.1806076 1.1892194 1.1894078 1.1900307 1.1929697 :EIG00401: 1.1930115 1.1933970 1.1937946 1.1946791 1.2014065 :EIG00406: 1.2080554 1.2136313 1.2160309 1.2441302 1.2448543 :EIG00411: 1.2769016 1.2790454 1.2817684 1.2853730 1.2874005 :EIG00416: 1.2956486 1.2985687 1.3107028 1.3244879 1.3274413 :EIG00421: 1.3351337 1.3385149 1.3407812 1.3417307 1.3446675 :EIG00426: 1.3592786 1.3603430 1.3905434 1.4081741 1.4082300 :EIG00431: 1.4083375 1.4083425 1.4231603 1.4232791 1.4416130 :EIG00436: 1.4432718 1.4617340 1.4654159 1.4661043 1.4715752 :EIG00441: 1.4720376 1.4734916 1.4875459 1.4931557 1.4951288 :EIG00446: 1.4979923 1.4997805 1.5147345 1.5293015 1.5357705 :EIG00451: 1.5384405 1.5442111 1.5583252 1.5607403 1.5622458 :EIG00456: 1.5630317 1.5632136 1.5677039 1.5692621 1.5699759 :EIG00461: 1.5726796 1.5732938 1.5751032 1.5752082 1.5948407 :EIG00466: 1.5969393 1.6148311 1.6198073 1.6238506 1.6362291 :EIG00471: 1.6505717 1.6509089 1.6606229 1.6711894 1.6771329 :EIG00476: 1.6826640 1.6831777 1.6860842 1.6877796 1.7015981 :EIG00481: 1.7133809 1.7190920 1.7274688 1.7491786 1.7717087 :EIG00486: 1.7745225 1.8005984 1.8008896 1.8044277 1.8056217 :EIG00491: 1.8213639 1.8229436 1.8286209 1.8318775 1.8320331 :EIG00496: 1.8515407 1.8568187 1.8579748 1.8690397 1.8794947 :EIG00501: 1.8950688 1.9016382 1.9023790 1.9076945 1.9112182 :EIG00506: 1.9114481 1.9257789 1.9407344 1.9440990 1.9470048 :EIG00511: 1.9487444 1.9499839 1.9606636 1.9617357 1.9725525 :EIG00516: 1.9787579 1.9801237 1.9824901 1.9866890 1.9964403 :EIG00521: 2.0051116 2.0113789 2.0120313 2.0122293 2.0187617 :EIG00526: 2.0189835 2.0231404 2.0277008 2.0297073 2.0308406 :EIG00531: 2.0336348 2.0361282 2.0399871 2.0410349 2.0411972 :EIG00536: 2.0442959 2.0476730 2.0506220 2.0555005 2.0589136 :EIG00541: 2.0606355 2.0697577 2.0775015 2.0783751 2.0852394 :EIG00546: 2.0868150 2.0899002 2.0931678 2.0973695 2.0993015 :EIG00551: 2.1021361 2.1032080 2.1035769 2.1106801 2.1111659 :EIG00556: 2.1148792 2.1155798 2.1164045 2.1165721 2.1265011 :EIG00561: 2.1276969 2.1292694 2.1299255 2.1414358 2.1426961 :EIG00566: 2.1448541 2.1486822 2.1554544 2.1646432 2.1708480 :EIG00571: 2.1737087 2.1817059 2.1956759 2.1972328 2.2056399 :EIG00576: 2.2271968 2.2536514 2.2556480 2.2621869 2.2649444 :EIG00581: 2.2652215 2.2715561 2.2730233 2.2765413 2.2785075 :EIG00586: 2.2786844 2.2797148 2.2951262 2.2960657 2.2981189 :EIG00591: 2.2982656 2.3056882 2.3073628 2.3120458 2.3130790 :EIG00596: 2.3167551 2.3172429 2.3178623 2.3322175 2.3348084 :EIG00601: 2.3431132 2.3484452 2.3493506 2.3508340 2.3570723 :EIG00606: 2.3576993 2.3592364 2.3614915 2.3617253 2.3631055 :EIG00611: 2.3684982 2.3732367 2.3798235 2.3812814 2.3886451 :EIG00616: 2.3923423 2.3996190 2.3997753 2.4005972 2.4025630 :EIG00621: 2.4066467 2.4125227 2.4135094 2.4152637 2.4171920 :EIG00626: 2.4186590 2.4233359 2.4234352 2.4367437 2.4367649 :EIG00631: 2.4403734 2.4419817 2.4460380 2.4468413 2.4599238 :EIG00636: 2.4629457 2.4638980 2.4642555 2.4729464 2.4754665 :EIG00641: 2.4770081 2.4796624 2.4816427 2.4861014 2.4889144 :EIG00646: 2.4889922 2.4957801 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984903 -6.2984903 -6.2984876 -6.2984876 -6.2984874 -6.2984874 -6.2984851 -6.2984851 -6.2981893 -6.2981893 -6.2981892 -6.2981892 -6.2981878 -6.2981878 -6.2981877 -6.2981877 -3.8136010 -3.8136010 -3.8135755 -3.8135755 -3.8135633 -3.8135633 -3.8135352 -3.8135352 -3.8135346 -3.8135346 -3.8135273 -3.8135272 -3.8135222 -3.8135222 -3.8135158 -3.8135158 -3.8134363 -3.8134363 -3.8134312 -3.8134312 -3.8134219 -3.8134219 -3.8134143 -3.8134143 -3.8133589 -3.8133589 -3.8133538 -3.8133538 -3.8133529 -3.8133529 -3.8133515 -3.8133515 -3.8045977 -3.8045976 -3.8045839 -3.8045839 -3.8045779 -3.8045779 -3.8045744 -3.8045744 -3.8045720 -3.8045720 -3.8045680 -3.8045680 -3.8045658 -3.8045658 -3.8045511 -3.8045511 -3.7062762 -3.7062761 -3.7061180 -3.7061180 -3.7059967 -3.7059967 -3.7059740 -3.7059740 -3.7052531 -3.7052531 -3.7051306 -3.7051306 -3.7051287 -3.7051286 -3.7049655 -3.7049655 -3.5869250 -3.5869250 -3.5869040 -3.5869040 -3.5868891 -3.5868891 -3.5868692 -3.5868692 -3.5868383 -3.5868383 -3.5868282 -3.5868282 -3.5868255 -3.5868255 -3.5868231 -3.5868231 -3.5828230 -3.5828230 -3.5828083 -3.5828083 -3.5828056 -3.5828056 -3.5827731 -3.5827731 -3.5827592 -3.5827592 -3.5827506 -3.5827506 -3.5827502 -3.5827502 -3.5827488 -3.5827488 -3.5816633 -3.5816633 -3.5816549 -3.5816549 -3.5816445 -3.5816445 -3.5816421 -3.5816421 -3.5816194 -3.5816194 -3.5816078 -3.5816078 -3.5816056 -3.5816056 -3.5815999 -3.5815999 -3.5740942 -3.5740942 -3.5740808 -3.5740808 -3.5740779 -3.5740779 -3.5740748 -3.5740748 -3.5740701 -3.5740701 -3.5740676 -3.5740676 -3.5740619 -3.5740619 -3.5740402 -3.5740402 -2.8441085 -2.8441085 -2.8440524 -2.8440524 -2.8440203 -2.8440203 -2.8439609 -2.8439609 -2.8415296 -2.8415296 -2.8414873 -2.8414873 -2.8414783 -2.8414783 -2.8414670 -2.8414670 -2.8387344 -2.8387343 -2.8386734 -2.8386733 -2.8386392 -2.8386392 -2.8386250 -2.8386250 -2.8383853 -2.8383853 -2.8383733 -2.8383733 -2.8383401 -2.8383401 -2.8383259 -2.8383258 -1.9415833 -1.9415833 -1.9413311 -1.9413311 -1.9409098 -1.9409098 -1.9405407 -1.9405407 -1.9377503 -1.9377503 -1.9373934 -1.9373934 -1.9370344 -1.9370344 -1.9369113 -1.9369113 -1.9367768 -1.9367768 -1.9367604 -1.9367604 -1.9366912 -1.9366912 -1.9365559 -1.9365559 -1.9358661 -1.9358661 -1.9358623 -1.9358623 -1.9358585 -1.9358585 -1.9358568 -1.9358568 -0.8936180 -0.8936180 -0.8928194 -0.8928194 -0.8917102 -0.8917102 -0.8909454 -0.8909454 -0.8347646 -0.8347646 -0.8347616 -0.8347616 -0.8346614 -0.8346614 -0.8346599 -0.8346599 -0.8044147 -0.8044147 -0.8043992 -0.8043992 -0.8043578 -0.8043578 -0.8043156 -0.8043156 -0.7980955 -0.7980955 -0.7980651 -0.7980651 -0.7980512 -0.7980512 -0.7980378 -0.7980378 -0.7487275 -0.7487275 -0.7477192 -0.7477191 -0.7435084 -0.7435084 -0.7423295 -0.7423295 -0.7423230 -0.7423230 -0.7403411 -0.7403411 -0.7403227 -0.7403227 -0.7360682 -0.7360682 -0.7260070 -0.7260070 -0.7246036 -0.7246036 -0.7245909 -0.7245909 -0.7238250 -0.7238250 -0.7225180 -0.7225180 -0.7224778 -0.7224778 -0.7207870 -0.7207870 -0.7205738 -0.7205738 -0.6760830 -0.6760830 -0.6760784 -0.6760784 -0.6743441 -0.6743441 -0.6742907 -0.6742907 -0.6639993 -0.6639993 -0.6636381 -0.6636381 -0.6628772 -0.6628772 -0.6615398 -0.6615398 -0.6594298 -0.6594298 -0.6589908 -0.6589908 -0.6573388 -0.6573388 -0.6569174 -0.6569174 -0.6552298 -0.6552298 -0.6551318 -0.6551318 -0.6546143 -0.6546143 -0.6544632 -0.6544632 -0.6110487 -0.6110487 -0.6110449 -0.6110449 -0.6109138 -0.6109138 -0.6109104 -0.6109104 -0.5946721 -0.5946721 -0.5945416 -0.5945416 -0.5940200 -0.5940200 -0.5936195 -0.5936195 -0.5924793 -0.5924793 -0.5917498 -0.5917498 -0.5916084 -0.5916084 -0.5902568 -0.5902568 -0.5852565 -0.5852565 -0.5847218 -0.5847218 -0.5844998 -0.5844998 -0.5835776 -0.5835776 -0.5823623 -0.5823623 -0.5814341 -0.5814341 -0.5796328 -0.5796328 -0.5786311 -0.5786311 -0.5779976 -0.5779976 -0.5774456 -0.5774455 -0.5759050 -0.5759050 -0.5751530 -0.5751530 -0.5725188 -0.5725188 -0.5724376 -0.5724376 -0.5716947 -0.5716947 -0.5715956 -0.5715956 -0.5646713 -0.5646713 -0.5593507 -0.5593507 -0.5573865 -0.5573865 -0.5572730 -0.5572730 -0.0346075 -0.0346075 -0.0345995 -0.0345995 -0.0345960 -0.0345960 -0.0345749 -0.0345749 -0.0313223 -0.0313223 -0.0313114 -0.0313114 -0.0313016 -0.0313016 -0.0312981 -0.0312981 0.0589419 0.0589419 0.0589496 0.0589496 0.0603167 0.0603167 0.0603183 0.0603183 0.1326883 0.1326883 0.1326897 0.1326897 0.1329546 0.1329546 0.1329723 0.1329723 0.1462109 0.1462109 0.1462703 0.1462703 0.1464318 0.1464318 0.1464878 0.1464878 0.1579718 0.1579718 0.1582920 0.1582920 0.1600645 0.1600645 0.1621814 0.1621814 0.1725446 0.1725446 0.1727880 0.1727880 0.1734249 0.1734250 0.1739103 0.1739103 0.1748387 0.1748387 0.1755254 0.1755254 0.1757853 0.1757853 0.1758184 0.1758184 0.2055920 0.2055920 0.2059107 0.2059107 0.2064682 0.2064682 0.2069611 0.2069611 0.2285074 0.2285074 0.2366061 0.2366061 0.2455096 0.2455096 0.2490450 0.2490450 0.2603170 0.2603170 0.2607579 0.2607579 0.2628652 0.2628652 0.2650109 0.2650110 0.2730911 0.2730911 0.2733803 0.2733803 0.2740474 0.2740474 0.2743215 0.2743215 0.3098317 0.3098317 0.3101634 0.3101634 0.3169343 0.3169344 0.3180893 0.3180893 0.3312750 0.3312750 0.3317289 0.3317289 0.3333523 0.3333523 0.3338467 0.3338468 0.3338724 0.3338724 0.3344242 0.3344242 0.3357281 0.3357281 0.3369787 0.3369787 0.3387935 0.3387935 0.3394464 0.3394465 0.3401342 0.3401342 0.3442316 0.3442316 0.3447721 0.3447721 0.3455719 0.3455719 0.3465326 0.3465326 0.3474700 0.3474700 0.3542221 0.3542222 0.3583157 0.3583157 0.3586478 0.3586478 0.3615428 0.3615428 0.3626424 0.3626424 0.3691001 0.3691001 0.3719747 0.3719747 0.3723735 0.3723735 0.3734329 0.3734329 0.3756730 0.3756730 0.3779319 0.3779319 0.3799272 0.3799272 0.3807442 0.3807442 0.3842383 0.3842383 0.3846845 0.3846845 0.3906031 0.3906031 0.3920605 0.3920605 0.3925285 0.3925285 0.3946901 0.3946901 0.3949618 0.3949618 0.3969496 0.3969496 0.3970263 0.3970263 0.3989435 0.3989435 0.3999089 0.3999089 0.4001348 0.4001349 0.4009851 0.4009851 0.4021220 0.4021220 0.4037241 0.4037241 0.4081499 0.4081499 0.4083262 0.4083262 0.4147529 0.4147529 0.4148659 0.4148659 0.4707007 0.4707007 0.4771014 0.4771014 0.4847917 0.4847917 0.4885414 0.4885414 0.4903192 0.4903192 0.4939129 0.4939129 0.4985057 0.4985057 0.5006861 0.5006861 0.5085375 0.5085375 0.5094039 0.5094039 0.5125292 0.5125293 0.5159712 0.5159712 0.5613711 0.5613711 0.5619912 0.5619912 0.5625845 0.5625845 0.5627751 0.5627751 0.5922662 0.5922662 0.5929285 0.5929285 0.5934539 0.5934539 0.5935204 0.5935204 0.6645246 0.6645246 0.6645701 0.6645701 0.6653074 0.6653074 0.6653286 0.6653286 0.6900383 0.6900383 0.6951840 0.6951841 0.6982162 0.6982162 0.6985177 0.6985177 0.7647674 0.7647674 0.7683184 0.7683184 0.7720445 0.7720445 0.7779769 0.7779769 0.7839735 0.7839735 0.7864699 0.7864699 0.7918121 0.7918121 0.7945311 0.7945311 0.7949864 0.7949864 0.7972000 0.7972000 0.8014843 0.8014843 0.8155650 0.8155650 0.8408000 0.8408000 0.8408502 0.8408502 0.8563005 0.8563005 0.8563772 0.8563772 0.8810564 0.8810564 0.8811484 0.8811484 0.8843735 0.8843735 0.8968512 0.8968512 0.9021240 0.9021240 0.9029116 0.9029116 0.9042197 0.9042197 0.9127325 0.9127325 0.9202576 0.9202576 0.9229140 0.9229140 0.9404447 0.9404447 0.9583029 0.9583029 0.9673977 0.9673977 0.9675708 0.9675708 0.9676326 0.9676326 0.9677836 0.9677836 0.9732287 0.9732287 0.9734592 0.9734592 0.9739442 0.9739442 0.9744002 0.9744002 0.9852847 0.9852847 1.0017100 1.0017100 1.0031888 1.0031888 1.0045638 1.0045638 1.0059143 1.0059143 1.0064998 1.0064998 1.0159024 1.0159024 1.0160227 1.0160227 1.0173387 1.0173387 1.0182391 1.0182391 1.0221721 1.0221721 1.0223451 1.0223451 1.0225859 1.0225859 1.0226518 1.0226518 1.0277267 1.0277267 1.0307261 1.0307261 1.0324189 1.0324189 1.0401022 1.0401022 1.0473272 1.0473272 1.0535726 1.0535726 1.0563175 1.0563175 1.0564909 1.0564909 1.0772462 1.0772462 1.0779099 1.0779099 1.0921024 1.0921024 1.1004662 1.1004662 1.1098853 1.1098853 1.1155706 1.1155706 1.1228961 1.1228961 1.1257724 1.1257724 1.1420462 1.1420462 1.1461010 1.1461010 1.1462495 1.1462495 1.1488817 1.1488817 1.1496327 1.1496327 1.1523917 1.1523917 1.1598407 1.1598407 1.1717177 1.1717177 1.1722198 1.1722198 1.1742994 1.1742994 1.1747579 1.1747579 1.1757909 1.1757909 1.1768106 1.1768106 1.1768498 1.1768498 1.1777529 1.1777529 1.1787461 1.1787461 1.1789261 1.1789261 1.1806572 1.1806572 1.1890461 1.1890461 1.1893723 1.1893723 1.1900398 1.1900398 1.1927864 1.1927864 1.1931388 1.1931388 1.1934384 1.1934384 1.1938559 1.1938559 1.1948880 1.1948880 1.2014070 1.2014070 1.2083371 1.2083371 1.2134925 1.2134925 1.2163828 1.2163828 1.2440758 1.2440758 1.2449893 1.2449893 1.2768954 1.2768954 1.2790546 1.2790546 1.2817475 1.2817475 1.2853846 1.2853846 1.2873734 1.2873734 1.2956685 1.2956685 1.2985904 1.2985904 1.3107170 1.3107170 1.3244622 1.3244622 1.3273751 1.3273751 1.3351775 1.3351775 1.3384842 1.3384842 1.3408055 1.3408055 1.3417515 1.3417515 1.3446864 1.3446864 1.3592578 1.3592578 1.3603431 1.3603431 1.3905597 1.3905597 1.4082188 1.4082188 1.4082320 1.4082320 1.4083756 1.4083756 1.4083924 1.4083924 1.4221991 1.4221991 1.4222945 1.4222945 1.4401033 1.4401033 1.4426318 1.4426318 1.4603812 1.4603812 1.4656073 1.4656073 1.4665603 1.4665603 1.4699841 1.4699841 1.4713416 1.4713416 1.4721208 1.4721208 1.4825757 1.4825757 1.4877703 1.4877703 1.4938596 1.4938596 1.4948267 1.4948267 1.4968146 1.4968146 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232850 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043614.0399 1.0272 1.0271 1.0246 0.6742 1.2465 0.7312 1.2700 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0353 -6.1617 5.8426 -3.1100 0.2422 -0.3274 14.0001 -3.6778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1323 0.1942 0.1313 0.2151 4.8013 0.4215 0.0398 0.2554 QXX QXY QYY QZZ UP TO R :VZZ001: -2.31704 -0.00497 -2.33228 4.64932 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232838 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043514.0399 1.0272 1.0271 1.0246 0.6742 1.2465 0.7313 1.2699 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0356 -6.1608 5.8426 -3.1100 0.2411 -0.3289 14.0002 -3.6778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1320 0.1939 0.1313 0.2154 4.8025 0.4213 0.0397 0.2552 QXX QXY QYY QZZ UP TO R :VZZ002: -2.32890 0.00495 -2.33580 4.66470 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537816 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9183 -1.9331 5.2495 -0.6200 0.0100 -0.4592 0.0016 -0.5994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0337 0.2936 0.1585 0.2956 0.1507 0.2799 0.0127 0.2845 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20286 3.28152 3.18445 -6.38731 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.537993 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9182 -1.9328 5.2494 -0.6196 0.0098 -0.4655 0.0016 -0.5968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0336 0.2978 0.1586 0.2956 0.1512 0.2811 0.0126 0.2840 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18461 3.31069 3.21231 -6.39692 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537786 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9184 -1.9331 5.2495 -0.6200 0.0099 -0.4613 0.0016 -0.5993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0336 0.2941 0.1585 0.2955 0.1507 0.2799 0.0127 0.2844 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20518 -3.28072 3.18368 -6.38886 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538025 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4080 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9182 -1.9329 5.2495 -0.6197 0.0098 -0.4659 0.0016 -0.5986 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0336 0.2973 0.1585 0.2957 0.1513 0.2811 0.0127 0.2839 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18767 -3.31010 3.21056 -6.39823 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568883 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2090 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6687 -0.7117 0.1438 -0.1487 0.0029 -1.1463 0.0007 -1.5478 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0287 0.2133 3.7092 0.2556 0.0112 0.3741 0.0027 0.3864 QXX QXY QYY QZZ UP TO R :VZZ007: -3.81011 0.07758 -3.80981 7.61991 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568936 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6689 -0.7114 0.1523 -0.1420 0.0029 -1.1440 0.0007 -1.5508 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0285 0.2136 3.7008 0.2567 0.0112 0.3745 0.0027 0.3861 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82940 0.04530 -3.83721 7.66662 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568964 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8531 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6688 -0.7117 0.1454 -0.1472 0.0029 -1.1445 0.0007 -1.5466 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0286 0.2123 3.7077 0.2555 0.0112 0.3736 0.0027 0.3860 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80660 -0.04707 -3.80901 7.61561 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.569045 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6688 -0.7115 0.1507 -0.1431 0.0029 -1.1459 0.0007 -1.5526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0285 0.2158 3.7026 0.2566 0.0112 0.3750 0.0027 0.3865 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82839 -0.07859 -3.83664 7.66502 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697075 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9511 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6577 -0.8115 0.2356 -0.1613 0.0064 -1.6296 0.0019 -2.1148 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0368 0.2591 3.7155 0.2785 0.0317 0.4245 0.0079 0.3948 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13011 -8.35968 3.12914 -6.25925 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697014 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9510 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6576 -0.8115 0.2341 -0.1623 0.0064 -1.6322 0.0019 -2.1215 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0368 0.2592 3.7169 0.2786 0.0317 0.4245 0.0079 0.3945 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12936 -8.36010 3.12921 -6.25857 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.010093 :SUM : SUM OF EIGENVALUES = -766.025938280 :XSUM : SUM OF EIGENVALUES = -766.598227560 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1273926657 Phidc= 93.8388961164 Eimp-TrlogGimp= -42.9578472828 Tr(Sigma*G)/2-Phidc= -50.7115034507 = 17.525023825 sum_i Sigma_oo(i)*n(i)/2= 43.3675418611 *n/2= 44.0892463848 :EORB -29.8178166677 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 24.534464850 0.000000000 0.000000000 24.534464850 :1S 001: 1S -5586.651650482 Ry :2S 001: 2S -975.843142824 Ry :2PP001: 2P* -934.623632039 Ry :2P 001: 2P -814.978953763 Ry :3S 001: 3S -227.562449674 Ry :3PP001: 3P* -209.124782808 Ry :3P 001: 3P -182.925339000 Ry :3DD001: 3D* -152.197118204 Ry :3D 001: 3D -146.536398924 Ry :4S 001: 4S -47.857827534 Ry :4PP001: 4P* -40.081635678 Ry :4P 001: 4P -33.885153412 Ry :4DD001: 4D* -21.153623844 Ry :4D 001: 4D -20.003466774 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 23.662625568 0.000000000 0.000000000 -23.662625568 :1S 002: 1S -5586.651653056 Ry :2S 002: 2S -975.843145895 Ry :2PP002: 2P* -934.623634993 Ry :2P 002: 2P -814.978956795 Ry :3S 002: 3S -227.562454089 Ry :3PP002: 3P* -209.124787106 Ry :3P 002: 3P -182.925343484 Ry :3DD002: 3D* -152.197122377 Ry :3D 002: 3D -146.536403153 Ry :4S 002: 4S -47.857834003 Ry :4PP002: 4P* -40.081642116 Ry :4P 002: 4P -33.885159896 Ry :4DD002: 4D* -21.153630195 Ry :4D 002: 4D -20.003473112 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 95.113566584 0.000000000 0.000000000 95.113566584 :1S 003: 1S -1169.832103133 Ry :2S 003: 2S -157.442738166 Ry :2PP003: 2P* -143.181005003 Ry :2P 003: 2P -138.152994625 Ry :3S 003: 3S -23.441580568 Ry :3PP003: 3P* -18.262801977 Ry :3P 003: 3P -17.492038373 Ry :3DD003: 3D* -8.405195085 Ry :3D 003: 3D -8.270700788 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.850856350 0.000000000 0.000000000 86.850856350 :1S 004: 1S -1169.831754122 Ry :2S 004: 2S -157.442378251 Ry :2PP004: 2P* -143.180645762 Ry :2P 004: 2P -138.152635231 Ry :3S 004: 3S -23.441225774 Ry :3PP004: 3P* -18.262446980 Ry :3P 004: 3P -17.491683433 Ry :3DD004: 3D* -8.404838919 Ry :3D 004: 3D -8.270344643 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 95.116307665 0.000000000 0.000000000 95.116307665 :1S 005: 1S -1169.832151927 Ry :2S 005: 2S -157.442786429 Ry :2PP005: 2P* -143.181053307 Ry :2P 005: 2P -138.153042922 Ry :3S 005: 3S -23.441629453 Ry :3PP005: 3P* -18.262850850 Ry :3P 005: 3P -17.492087259 Ry :3DD005: 3D* -8.405243872 Ry :3D 005: 3D -8.270749579 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 87.669309419 0.000000000 0.000000000 87.669309419 :1S 006: 1S -1169.831827378 Ry :2S 006: 2S -157.442448485 Ry :2PP006: 2P* -143.180716508 Ry :2P 006: 2P -138.152705889 Ry :3S 006: 3S -23.441290577 Ry :3PP006: 3P* -18.262511812 Ry :3P 006: 3P -17.491748108 Ry :3DD006: 3D* -8.404903688 Ry :3D 006: 3D -8.270409355 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.716664567 0.000000000 0.000000000 265.716664567 :1S 007: 1S -36.591499760 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.561815304 0.000000000 0.000000000 266.561815304 :1S 008: 1S -36.591299291 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.741341444 0.000000000 0.000000000 265.741341444 :1S 009: 1S -36.591596225 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.519070552 0.000000000 0.000000000 266.519070552 :1S 010: 1S -36.591374084 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.543826348 -179.980099004 -179.990198190 -1.803344006 :1S 011: 1S -36.638259404 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.657266891 -180.070546285 -180.060000188 1.821612754 :1S 012: 1S -36.638201271 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.753320 0.000000 5496469.216306 5504166.969626 :RTO002: 2 7697.752928 0.000000 5496469.214269 5504166.967197 :RTO003: 3 163.938101 0.000000 72195.838853 72359.776954 :RTO004: 4 163.917319 0.000000 72195.839174 72359.756493 :RTO005: 5 163.938200 0.000000 72195.838845 72359.777045 :RTO006: 6 163.917898 0.000000 72195.839486 72359.757383 :RTO007: 7 15.118919 0.000000 304.084508 319.203427 :RTO008: 8 15.117782 0.000000 304.084672 319.202454 :RTO009: 9 15.118984 0.000000 304.084603 319.203587 :RTO010: 10 15.117666 0.000000 304.084616 319.202282 :RTO011: 11 14.964865 0.000000 304.065577 319.030442 :RTO012: 12 14.964767 0.000000 304.065522 319.030289 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2841388 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2328368 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2328245 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376431 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378202 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376132 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378518 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688829 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689362 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5689637 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5690449 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970752 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00652 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2721177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335489 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335393 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376481 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379242 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376403 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378979 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688603 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689618 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688538 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689223 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970352 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006713 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006044 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000168 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000840 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000187 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000314 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000405 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000316 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001699 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001181 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000916 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001651 :DIS : CHARGE DISTANCE ( 0.0006713 for atom 1 spin 1) 0.0001643 :BIG check (qbig,qrms,qtot) 0.224D-03 0.183D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.46188 DISTAN 1.034E-02 % :CHARG: CLM CHARGE /ATOM 70.45960 DISTAN 3.011E-04 % Step History 1 1.7500E-02 9.0588E-01 1.0000E+00 1.0000E+00 2 1.8213E-02 9.8849E-01 9.9916E-01 1.0000E+00 3 1.8686E-02 1.1949E+00 9.5946E-01 1.0000E+00 4 1.7226E-02 6.3706E-01 7.2898E-01 9.3891E-01 5 2.0009E-02 6.1646E-01 6.0485E-01 1.0000E+00 6 2.7087E-02 1.0568E+00 8.2785E-01 1.0000E+00 7 3.0173E-02 1.2348E+00 3.8905E-01 1.0000E+00 8 2.8297E-02 1.2348E+00 1.9216E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 1 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.238816E+00 0.000000E+00 4.639553E-01 4.724206E+00 7.802890E+00 0.000000E+00 2 2.863402E-01 0.000000E+00 6.781390E-01 1.736747E+00 2.026051E+00 0.000000E+00 3 2.230228E-02 0.000000E+00 7.343483E-01 1.359618E+00 1.531360E+00 0.000000E+00 4 2.208922E-03 0.000000E+00 6.800265E-01 1.635439E-01 1.734328E-01 0.000000E+00 5 3.161205E-06 0.000000E+00 5.218964E-01 1.396418E-02 1.409143E-02 0.000000E+00 6 2.391791E-05 1.024559E-05 1.936654E-01 1.213133E-03 1.245924E-03 0.000000E+00 7 2.391791E-05 -1.024559E-05 2.540074E-01 2.287402E-04 2.320483E-04 0.000000E+00 8 7.613514E-05 0.000000E+00 2.375645E-02 4.783363E-04 4.913780E-04 0.000000E+00 :INFO : / 0.166D+01 0.146D+01 :INFO : Ratio Explained 4.901E-06 Expected diagonalization 1.7582E+00 2.5000E-04 :INFO : Singular value 7.804E+00 Weight 1.000E+00 Projections -6.192E-03 -6.357E-04 :INFO : Singular value 2.026E+00 Weight 1.000E+00 Projections -2.581E-03 2.889E-03 :INFO : Singular value 1.531E+00 Weight 1.000E+00 Projections 4.521E-03 2.976E-03 :INFO : Singular value 1.734E-01 Weight 1.000E+00 Projections -6.218E-03 1.380E-03 :INFO : Singular value 1.409E-02 Weight 9.997E-01 Projections 1.048E-02 7.329E-03 :INFO : Singular value 1.246E-03 Weight 9.613E-01 Projections 5.448E-03 -1.134E-03 :INFO : Singular value 4.914E-04 Weight 7.944E-01 Projections -6.223E-03 1.417E-02 :INFO : Singular value 2.320E-04 Weight 4.628E-01 Projections 1.692E-03 -3.143E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 30.00 1.780E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 61.08 7.789E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.81 :INFO : Bounds 0.340D-01 0.200D+00 0.470D+00 0.340D-01 :DIRM : MEMORY 8/8 RESCALE 7.36 RED 0.596 PRED 0.192 NEXT 0.319 COND 7.15E-01 :INFOA : Angle MSEC to MSR1 Full 37.07 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.035E-05 |PRATT|= 5.679E-03 ANGLE= 49.5 DEGREES :DIRQ : |MSR1|= 6.932E-05 |PRATT|= 2.546E-03 ANGLE= 60.5 DEGREES :DIR : |MSR1|= 9.191E-05 |PRATT|= 6.224E-03 ANGLE= 57.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.034 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2721483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335515 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335412 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376479 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379201 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376389 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378970 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688586 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689627 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688595 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689247 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970350 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970455 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.27951762 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 7.115 0.000 0.000 -7.115 partial forces :FOR002: 2.ATOM 6.610 0.000 0.000 6.610 partial forces :FOR003: 3.ATOM 2.651 0.000 0.000 2.651 partial forces :FOR004: 4.ATOM 2.525 0.000 0.000 2.525 partial forces :FOR005: 5.ATOM 2.709 0.000 0.000 2.709 partial forces :FOR006: 6.ATOM 2.238 0.000 0.000 2.238 partial forces :FOR007: 7.ATOM 83.252 0.000 0.000 -83.252 partial forces :FOR008: 8.ATOM 83.705 0.000 0.000 -83.705 partial forces :FOR009: 9.ATOM 83.001 0.000 0.000 -83.001 partial forces :FOR010: 10.ATOM 83.846 0.000 0.000 -83.846 partial forces :FOR011: 11.ATOM 84.484 59.830 59.642 0.841 partial forces :FOR012: 12.ATOM 84.850 59.901 60.089 -0.875 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -7.115 partial forces :FCA002: 2.ATOM 0.000 0.000 6.610 partial forces :FCA003: 3.ATOM 0.000 0.000 2.651 partial forces :FCA004: 4.ATOM 0.000 0.000 2.525 partial forces :FCA005: 5.ATOM 0.000 0.000 2.709 partial forces :FCA006: 6.ATOM 0.000 0.000 2.238 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.252 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.705 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.001 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.846 partial forces :FCA011: 11.ATOM 59.830 59.642 0.841 partial forces :FCA012: 12.ATOM 59.901 60.089 -0.875 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -7.115325857 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.610142608 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.651141311 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.524962638 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.708610170 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.237996320 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.252224775 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.704692669 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.000681158 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.846285875 partial forces :FGL011: 11.ATOM 59.830191391 59.642455127 0.840851781 partial forces :FGL012: 12.ATOM 59.900715970 60.088875385 -0.875475637 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE091: 91. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10466E+00 :EFG001: EFG = 4.53872 *10**21 V / m**2 V20 TOT/SRF= 3.93065 -0.07036 V22 TOT/SRF= 0.01183 0.00002 V22M TOT/SRF= 0.00017 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25753 0.00017 0.00000 -2.25753 0.00000 0.00000 0.00017 -2.28119 0.00000 0.00000 -2.28119 0.00000 0.00000 0.00000 4.53872 0.00000 0.00000 4.53872 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0070 0.0000 0.0070 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.4 :ETA001: ASYMM. ETA = 0.00521 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10465E+00 :EFG002: EFG = 4.48687 *10**21 V / m**2 V20 TOT/SRF= 3.88575 -0.07068 V22 TOT/SRF= -0.00120 0.00002 V22M TOT/SRF= 0.00003 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.24463 0.00003 0.00000 -2.24463 0.00000 0.00000 0.00003 -2.24224 0.00000 0.00000 -2.24224 0.00000 0.00000 0.00000 4.48687 0.00000 0.00000 4.48687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0145 0.0000 -0.0145 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.8 :ETA002: ASYMM. ETA = 0.00053 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23912E+00 :EFG003: EFG = 6.51089 *10**21 V / m**2 V20 TOT/SRF= -5.55525 -0.03579 V22 TOT/SRF= 0.00645 0.00010 V22M TOT/SRF= 3.30356 0.02738 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21377 3.30356 0.00000 6.51089 0.00000 0.00000 3.30356 3.20087 0.00000 0.00000 -0.09624 0.00000 0.00000 0.00000 -6.41465 0.00000 0.00000 -6.41465 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9980 0.0000 0.9980 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97044 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23943E+00 :EFG004: EFG = 6.54210 *10**21 V / m**2 V20 TOT/SRF= -5.56197 -0.03582 V22 TOT/SRF= -0.01065 -0.00010 V22M TOT/SRF= 3.33088 0.02740 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20056 3.33088 0.00000 -0.11969 0.00000 0.00000 3.33088 3.22185 0.00000 0.00000 6.54210 0.00000 0.00000 0.00000 -6.42241 0.00000 0.00000 -6.42241 MAIN DIRECTIONS OF THE EFG 1.0000 0.9968 0.0000 -0.9968 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96341 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23909E+00 :EFG005: EFG = 6.50706 *10**21 V / m**2 V20 TOT/SRF= -5.55392 -0.03579 V22 TOT/SRF= 0.01333 0.00008 V22M TOT/SRF= -3.30048 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21989 -3.30048 0.00000 6.50706 0.00000 0.00000 -3.30048 3.19323 0.00000 0.00000 -0.09395 0.00000 0.00000 0.00000 -6.41312 0.00000 0.00000 -6.41312 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97112 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54430 *10**21 V / m**2 V20 TOT/SRF= -5.56432 -0.03584 V22 TOT/SRF= -0.01447 -0.00006 V22M TOT/SRF= -3.33171 -0.02738 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19810 -3.33171 0.00000 -0.11918 0.00000 0.00000 -3.33171 3.22703 0.00000 0.00000 6.54430 0.00000 0.00000 0.00000 -6.42513 0.00000 0.00000 -6.42513 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9957 0.0000 0.9957 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96358 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68767E+00 :EFG007: EFG = 8.24438 *10**21 V / m**2 V20 TOT/SRF= 7.13984 0.51750 V22 TOT/SRF= -0.00045 0.00012 V22M TOT/SRF= 0.07788 0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12264 0.07788 0.00000 -4.20007 0.00000 0.00000 0.07788 -4.12173 0.00000 0.00000 -4.04431 0.00000 0.00000 0.00000 8.24438 0.00000 0.00000 8.24438 MAIN DIRECTIONS OF THE EFG 1.0000 0.9942 0.0000 -0.9942 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.8 :ETA007: ASYMM. ETA = 0.01889 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68794E+00 :EFG008: EFG = 8.29576 *10**21 V / m**2 V20 TOT/SRF= 7.18434 0.51783 V22 TOT/SRF= 0.00450 -0.00009 V22M TOT/SRF= 0.04571 0.00077 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14338 0.04571 0.00000 -4.10195 0.00000 0.00000 0.04571 -4.15238 0.00000 0.00000 -4.19381 0.00000 0.00000 0.00000 8.29576 0.00000 0.00000 8.29576 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9065 0.0000 0.9065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.2 :ETA008: ASYMM. ETA = 0.01107 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68767E+00 :EFG009: EFG = 8.24696 *10**21 V / m**2 V20 TOT/SRF= 7.14208 0.51741 V22 TOT/SRF= 0.00142 0.00014 V22M TOT/SRF= -0.04736 -0.00081 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12206 -0.04736 0.00000 -4.07610 0.00000 0.00000 -0.04736 -4.12490 0.00000 0.00000 -4.17086 0.00000 0.00000 0.00000 8.24696 0.00000 0.00000 8.24696 MAIN DIRECTIONS OF THE EFG 1.0000 0.9705 0.0000 -0.9705 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.1 :ETA009: ASYMM. ETA = 0.01149 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68786E+00 :EFG010: EFG = 8.29145 *10**21 V / m**2 V20 TOT/SRF= 7.18061 0.51789 V22 TOT/SRF= 0.00368 -0.00006 V22M TOT/SRF= -0.07894 -0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14205 -0.07894 0.00000 -4.06670 0.00000 0.00000 -0.07894 -4.14940 0.00000 0.00000 -4.22475 0.00000 0.00000 0.00000 8.29145 0.00000 0.00000 8.29145 MAIN DIRECTIONS OF THE EFG 1.0000 0.9545 0.0000 -0.9545 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.7 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75239 *10**21 V / m**2 V20 TOT/SRF= -5.94617 -0.47974 V22 TOT/SRF= -0.00074 0.00001 V22M TOT/SRF= -9.31933 -0.87279 V21 TOT/SRF= -0.07657 -0.00080 V21M TOT/SRF= -0.11406 -0.00142 3.43228 -9.31933 -0.07657 12.75239 0.00000 0.00000 -9.31933 3.43376 -0.11406 0.00000 -5.86810 0.00000 -0.07657 -0.11406 -6.86604 0.00000 0.00000 -6.88428 MAIN DIRECTIONS OF THE EFG -0.9999 1.0000 0.0946 1.0000 0.9995 0.0965 -0.0019 -0.1910 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07969 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75186 *10**21 V / m**2 V20 TOT/SRF= -5.94641 -0.47972 V22 TOT/SRF= 0.00136 -0.00001 V22M TOT/SRF= -9.31865 -0.87281 V21 TOT/SRF= 0.07340 0.00077 V21M TOT/SRF= 0.11632 0.00146 3.43452 -9.31865 0.07340 12.75186 0.00000 0.00000 -9.31865 3.43180 0.11632 0.00000 -5.86747 0.00000 0.07340 0.11632 -6.86632 0.00000 0.00000 -6.88439 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0939 -0.9999 0.9997 -0.0961 -0.0022 0.1899 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07975 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 31.444057295 0.000000000 0.000000000 -31.444057295 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.449017765 0.000000000 0.000000000 30.449017765 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 92.417291860 0.000000000 0.000000000 -92.417291860 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.336667829 0.000000000 0.000000000 -84.336667829 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 92.326196782 0.000000000 0.000000000 -92.326196782 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 85.295547221 0.000000000 0.000000000 -85.295547221 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.970244268 0.000000000 0.000000000 -348.970244268 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.275778724 0.000000000 0.000000000 -350.275778724 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.766657150 0.000000000 0.000000000 -348.766657150 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.378021825 0.000000000 0.000000000 -350.378021825 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.047679161 239.821111042 239.650224708 2.633104720 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.493611964 239.965222187 240.135990065 -2.703882488 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1255118E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1255118E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1255238E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1255238E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534858E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534858E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4541121E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4541121E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4535019E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4535019E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540919E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540919E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8243629E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8243629E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8218773E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8218773E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8241268E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8241268E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8221620E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8221620E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1445972E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1445972E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1446070E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1446070E-02 :DEN : DENSITY INTEGRAL = -154607.50689436 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01791 -1.01789 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45461 v5,v5c,v5x 0.16708 0.62169 -0.45461 :VZERY:v0,v0c,v0x -1.94261 -1.01791 -0.92470 v5,v5c,v5x -1.94260 -1.01789 -0.92471 :VZERX:v0,v0c,v0x -0.06892 0.52203 -0.59095 v5,v5c,v5x -0.06892 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6828 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 135 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 150 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 153 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6828 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0004: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 180 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9934 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 171 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 162 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 179 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 191 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 194 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984870 -6.2984843 -6.2984841 -6.2984817 -6.2981859 :EIG00006: -6.2981859 -6.2981844 -6.2981843 -3.6853950 -3.6853828 :EIG00011: -3.6853818 -3.6853763 -3.6853677 -3.6853660 -3.6853490 :EIG00016: -3.6853460 -3.6853011 -3.6852988 -3.6852968 -3.6852941 :EIG00021: -3.6852865 -3.6852817 -3.6852803 -3.6852791 -3.6852340 :EIG00026: -3.6851997 -3.6851845 -3.6851792 -3.6851717 -3.6851588 :EIG00031: -3.6851564 -3.6851402 -3.6785911 -3.6785860 -3.6785829 :EIG00036: -3.6785718 -3.6785460 -3.6785376 -3.6785365 -3.6785343 :EIG00041: -3.6772472 -3.6772345 -3.6772299 -3.6772269 -3.6772249 :EIG00046: -3.6772190 -3.6772158 -3.6772142 -3.6772123 -3.6772118 :EIG00051: -3.6772085 -3.6772069 -3.6771996 -3.6771933 -3.6771906 :EIG00056: -3.6771888 -3.6682666 -3.6682652 -3.6682635 -3.6682568 :EIG00061: -3.6682553 -3.6682416 -3.6682224 -3.6682011 -3.1244325 :EIG00066: -3.1244308 -3.1244235 -3.1244193 -3.1244073 -3.1244026 :EIG00071: -3.1243933 -3.1243885 -3.1230997 -3.1230929 -3.1230686 :EIG00076: -3.1230663 -3.1230556 -3.1230501 -3.1230479 -3.1230369 :EIG00081: -3.1184943 -3.1184705 -3.1184650 -3.1184338 -3.1183896 :EIG00086: -3.1183889 -3.1183749 -3.1183688 -1.9415837 -1.9413323 :EIG00091: -1.9409138 -1.9405464 -1.9377509 -1.9373953 -1.9370374 :EIG00096: -1.9369127 -1.9367772 -1.9367611 -1.9366932 -1.9365600 :EIG00101: -1.9358669 -1.9358631 -1.9358594 -1.9358577 -0.8931862 :EIG00106: -0.8923865 -0.8912720 -0.8905005 -0.8340937 -0.8340900 :EIG00111: -0.8339954 -0.8339925 -0.8016261 -0.8015858 -0.8015659 :EIG00116: -0.8014568 -0.8005826 -0.8005663 -0.8004631 -0.8004611 :EIG00121: -0.7471571 -0.7459622 -0.7415951 -0.7413489 -0.7413390 :EIG00126: -0.7392520 -0.7392509 -0.7340061 -0.7250910 -0.7229505 :EIG00131: -0.7229485 -0.7220424 -0.7205175 -0.7205160 -0.7196821 :EIG00136: -0.7195610 -0.6442076 -0.6442062 -0.6416837 -0.6416643 :EIG00141: -0.6372505 -0.6372128 -0.6322323 -0.6322176 -0.6277959 :EIG00146: -0.6277902 -0.6258230 -0.6258119 -0.6236730 -0.6236443 :EIG00151: -0.6223613 -0.6223176 -0.6200594 -0.6199413 -0.6176829 :EIG00156: -0.6174882 -0.6144534 -0.6141993 -0.6141029 -0.6119051 :EIG00161: -0.6090611 -0.6078718 -0.6042410 -0.6023605 -0.6017088 :EIG00166: -0.6014025 -0.6013406 -0.6011092 -0.6002929 -0.5980812 :EIG00171: -0.5979842 -0.5969822 -0.5964656 -0.5960783 -0.5960563 :EIG00176: -0.5947865 -0.5920131 -0.5919802 -0.5896699 -0.5896240 :EIG00181: -0.5799860 -0.5748071 -0.5740336 -0.5731614 -0.0333173 :EIG00186: -0.0333093 -0.0333078 -0.0332814 -0.0286518 -0.0286392 :EIG00191: -0.0286305 -0.0286256 0.0583965 0.0584035 0.0597166 :EIG00196: 0.0597169 0.1404241 0.1404433 0.1413012 0.1413653 :EIG00201: 0.1431653 0.1432202 0.1442019 0.1442125 0.1613139 :EIG00206: 0.1617509 0.1638378 0.1663320 0.1693297 0.1693313 :EIG00211: 0.1726913 0.1726917 0.1871972 0.1873977 0.1879516 :EIG00216: 0.1885519 0.1917661 0.1921169 0.1926153 0.1929929 :EIG00221: 0.2249199 0.2340675 0.2448100 0.2496243 0.2687115 :EIG00226: 0.2687902 0.2692669 0.2693007 0.2697258 0.2701729 :EIG00231: 0.2706923 0.2724151 0.3100139 0.3103141 0.3173831 :EIG00236: 0.3184657 0.3318005 0.3318518 0.3333539 0.3341381 :EIG00241: 0.3355933 0.3356875 0.3365028 0.3378039 0.3378826 :EIG00246: 0.3385305 0.3394166 0.3436131 0.3445658 0.3461123 :EIG00251: 0.3468712 0.3474516 0.3539516 0.3600868 0.3602129 :EIG00256: 0.3630645 0.3643106 0.3685878 0.3718374 0.3723102 :EIG00261: 0.3734548 0.3756330 0.3794651 0.3814577 0.3815982 :EIG00266: 0.3844462 0.3861434 0.3906744 0.3927438 0.3935269 :EIG00271: 0.3953728 0.3957960 0.3961157 0.3977579 0.3989610 :EIG00276: 0.3994408 0.3996263 0.3997952 0.4021378 0.4027022 :EIG00281: 0.4081816 0.4082825 0.4147946 0.4148082 0.4812059 :EIG00286: 0.4812407 0.4874128 0.4875963 0.4960267 0.4962243 :EIG00291: 0.5010749 0.5012725 0.5017449 0.5017603 0.5021577 :EIG00296: 0.5022262 0.5773986 0.5776921 0.5780555 0.5784464 :EIG00301: 0.5792932 0.5801875 0.5803550 0.5805337 0.6606060 :EIG00306: 0.6606205 0.6614081 0.6615387 0.6855863 0.6904181 :EIG00311: 0.6931672 0.6933333 0.7647640 0.7679512 0.7720266 :EIG00316: 0.7778131 0.7834760 0.7836801 0.7874556 0.7901518 :EIG00321: 0.7908652 0.7971411 0.8000656 0.8155209 0.8407429 :EIG00326: 0.8407764 0.8561677 0.8562301 0.8808856 0.8809584 :EIG00331: 0.8843826 0.8969190 0.9019247 0.9027008 0.9042125 :EIG00336: 0.9127624 0.9202487 0.9229287 0.9404328 0.9582844 :EIG00341: 0.9674196 0.9675805 0.9675955 0.9677936 0.9693627 :EIG00346: 0.9695582 0.9700288 0.9704938 0.9852663 1.0017442 :EIG00351: 1.0031761 1.0046670 1.0060733 1.0065276 1.0159613 :EIG00356: 1.0165638 1.0170438 1.0170690 1.0220527 1.0222907 :EIG00361: 1.0223042 1.0223784 1.0275852 1.0306425 1.0321959 :EIG00366: 1.0398942 1.0470363 1.0534128 1.0561965 1.0563265 :EIG00371: 1.0772473 1.0778182 1.0921112 1.1004743 1.1099178 :EIG00376: 1.1156510 1.1237274 1.1249746 1.1419226 1.1463126 :EIG00381: 1.1463748 1.1486994 1.1494070 1.1519433 1.1596140 :EIG00386: 1.1716771 1.1722449 1.1742410 1.1750696 1.1755551 :EIG00391: 1.1766505 1.1769421 1.1776093 1.1785916 1.1788269 :EIG00396: 1.1806077 1.1892194 1.1894078 1.1900307 1.1929698 :EIG00401: 1.1930115 1.1933970 1.1937947 1.1946790 1.2014064 :EIG00406: 1.2080554 1.2136312 1.2160308 1.2441303 1.2448543 :EIG00411: 1.2769017 1.2790455 1.2817684 1.2853731 1.2874006 :EIG00416: 1.2956486 1.2985686 1.3107024 1.3244880 1.3274414 :EIG00421: 1.3351340 1.3385152 1.3407813 1.3417309 1.3446670 :EIG00426: 1.3592788 1.3603431 1.3905428 1.4081734 1.4082293 :EIG00431: 1.4083368 1.4083417 1.4231606 1.4232794 1.4416134 :EIG00436: 1.4432722 1.4617342 1.4654163 1.4661038 1.4715757 :EIG00441: 1.4720380 1.4734909 1.4875453 1.4931551 1.4951292 :EIG00446: 1.4979927 1.4997808 1.5147348 1.5293017 1.5357707 :EIG00451: 1.5384409 1.5442113 1.5583248 1.5607400 1.5622456 :EIG00456: 1.5630314 1.5632133 1.5677037 1.5692619 1.5699758 :EIG00461: 1.5726795 1.5732937 1.5751031 1.5752081 1.5948405 :EIG00466: 1.5969391 1.6148310 1.6198069 1.6238505 1.6362290 :EIG00471: 1.6505713 1.6509090 1.6606224 1.6711894 1.6771332 :EIG00476: 1.6826637 1.6831772 1.6860841 1.6877798 1.7015983 :EIG00481: 1.7133808 1.7190923 1.7274690 1.7491784 1.7717090 :EIG00486: 1.7745228 1.8005984 1.8008895 1.8044277 1.8056217 :EIG00491: 1.8213639 1.8229436 1.8286206 1.8318777 1.8320334 :EIG00496: 1.8515406 1.8568187 1.8579748 1.8690398 1.8794949 :EIG00501: 1.8950688 1.9016384 1.9023792 1.9076947 1.9112183 :EIG00506: 1.9114482 1.9257791 1.9407348 1.9440988 1.9470052 :EIG00511: 1.9487449 1.9499842 1.9606634 1.9617358 1.9725525 :EIG00516: 1.9787581 1.9801237 1.9824904 1.9866892 1.9964405 :EIG00521: 2.0051116 2.0113792 2.0120318 2.0122296 2.0187621 :EIG00526: 2.0189836 2.0231410 2.0277011 2.0297078 2.0308407 :EIG00531: 2.0336356 2.0361289 2.0399877 2.0410353 2.0411980 :EIG00536: 2.0442966 2.0476734 2.0506228 2.0555009 2.0589141 :EIG00541: 2.0606355 2.0697579 2.0775020 2.0783756 2.0852400 :EIG00546: 2.0868156 2.0899008 2.0931683 2.0973702 2.0993018 :EIG00551: 2.1021366 2.1032079 2.1035774 2.1106806 2.1111666 :EIG00556: 2.1148798 2.1155800 2.1164050 2.1165717 2.1265011 :EIG00561: 2.1276966 2.1292695 2.1299257 2.1414358 2.1426962 :EIG00566: 2.1448544 2.1486825 2.1554544 2.1646432 2.1708483 :EIG00571: 2.1737090 2.1817060 2.1956764 2.1972333 2.2056408 :EIG00576: 2.2271974 2.2536517 2.2556480 2.2621872 2.2649447 :EIG00581: 2.2652219 2.2715564 2.2730237 2.2765416 2.2785078 :EIG00586: 2.2786847 2.2797150 2.2951265 2.2960658 2.2981194 :EIG00591: 2.2982659 2.3056884 2.3073633 2.3120462 2.3130791 :EIG00596: 2.3167555 2.3172433 2.3178625 2.3322179 2.3348088 :EIG00601: 2.3431135 2.3484456 2.3493508 2.3508343 2.3570725 :EIG00606: 2.3576997 2.3592367 2.3614920 2.3617259 2.3631057 :EIG00611: 2.3684985 2.3732371 2.3798239 2.3812818 2.3886454 :EIG00616: 2.3923426 2.3996192 2.3997756 2.4005975 2.4025629 :EIG00621: 2.4066471 2.4125231 2.4135097 2.4152639 2.4171923 :EIG00626: 2.4186593 2.4233362 2.4234353 2.4367442 2.4367650 :EIG00631: 2.4403735 2.4419819 2.4460381 2.4468416 2.4599240 :EIG00636: 2.4629458 2.4638983 2.4642556 2.4729466 2.4754666 :EIG00641: 2.4770083 2.4796626 2.4816429 2.4861016 2.4889146 :EIG00646: 2.4889923 2.4957803 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984870 -6.2984870 -6.2984843 -6.2984843 -6.2984841 -6.2984841 -6.2984817 -6.2984817 -6.2981859 -6.2981859 -6.2981859 -6.2981859 -6.2981844 -6.2981844 -6.2981843 -6.2981843 -3.8135930 -3.8135930 -3.8135672 -3.8135672 -3.8135549 -3.8135549 -3.8135278 -3.8135278 -3.8135273 -3.8135273 -3.8135178 -3.8135177 -3.8135146 -3.8135146 -3.8135096 -3.8135096 -3.8134280 -3.8134280 -3.8134230 -3.8134230 -3.8134136 -3.8134136 -3.8134060 -3.8134060 -3.8133504 -3.8133504 -3.8133453 -3.8133453 -3.8133444 -3.8133444 -3.8133429 -3.8133429 -3.8045898 -3.8045897 -3.8045764 -3.8045764 -3.8045707 -3.8045707 -3.8045658 -3.8045658 -3.8045631 -3.8045631 -3.8045600 -3.8045600 -3.8045575 -3.8045575 -3.8045426 -3.8045426 -3.7062733 -3.7062732 -3.7061152 -3.7061152 -3.7059939 -3.7059939 -3.7059712 -3.7059711 -3.7052503 -3.7052503 -3.7051277 -3.7051277 -3.7051258 -3.7051258 -3.7049626 -3.7049626 -3.5869171 -3.5869171 -3.5868961 -3.5868961 -3.5868812 -3.5868812 -3.5868613 -3.5868613 -3.5868302 -3.5868302 -3.5868202 -3.5868202 -3.5868176 -3.5868176 -3.5868148 -3.5868148 -3.5828152 -3.5828152 -3.5828006 -3.5828006 -3.5827978 -3.5827978 -3.5827654 -3.5827654 -3.5827513 -3.5827513 -3.5827429 -3.5827429 -3.5827421 -3.5827421 -3.5827407 -3.5827407 -3.5816552 -3.5816552 -3.5816469 -3.5816469 -3.5816366 -3.5816366 -3.5816340 -3.5816340 -3.5816109 -3.5816109 -3.5815994 -3.5815994 -3.5815973 -3.5815973 -3.5815914 -3.5815914 -3.5740865 -3.5740865 -3.5740736 -3.5740736 -3.5740700 -3.5740700 -3.5740665 -3.5740665 -3.5740621 -3.5740621 -3.5740594 -3.5740594 -3.5740535 -3.5740535 -3.5740321 -3.5740321 -2.8441057 -2.8441057 -2.8440496 -2.8440496 -2.8440175 -2.8440175 -2.8439581 -2.8439581 -2.8415268 -2.8415267 -2.8414845 -2.8414845 -2.8414755 -2.8414755 -2.8414642 -2.8414642 -2.8387321 -2.8387320 -2.8386712 -2.8386712 -2.8386369 -2.8386369 -2.8386229 -2.8386229 -2.8383832 -2.8383832 -2.8383714 -2.8383714 -2.8383382 -2.8383382 -2.8383240 -2.8383239 -1.9415835 -1.9415835 -1.9413311 -1.9413311 -1.9409106 -1.9409106 -1.9405413 -1.9405413 -1.9377504 -1.9377504 -1.9373931 -1.9373931 -1.9370346 -1.9370346 -1.9369111 -1.9369111 -1.9367771 -1.9367771 -1.9367609 -1.9367609 -1.9366921 -1.9366921 -1.9365570 -1.9365570 -1.9358669 -1.9358669 -1.9358631 -1.9358631 -1.9358594 -1.9358594 -1.9358577 -1.9358577 -0.8936204 -0.8936204 -0.8928219 -0.8928219 -0.8917127 -0.8917127 -0.8909480 -0.8909480 -0.8347672 -0.8347672 -0.8347642 -0.8347642 -0.8346640 -0.8346640 -0.8346626 -0.8346626 -0.8044175 -0.8044175 -0.8044020 -0.8044020 -0.8043606 -0.8043606 -0.8043184 -0.8043184 -0.7980981 -0.7980981 -0.7980677 -0.7980677 -0.7980538 -0.7980538 -0.7980404 -0.7980404 -0.7487255 -0.7487255 -0.7477171 -0.7477171 -0.7435065 -0.7435065 -0.7423273 -0.7423273 -0.7423211 -0.7423211 -0.7403390 -0.7403390 -0.7403207 -0.7403207 -0.7360664 -0.7360664 -0.7260049 -0.7260049 -0.7246017 -0.7246016 -0.7245891 -0.7245891 -0.7238230 -0.7238230 -0.7225162 -0.7225162 -0.7224760 -0.7224760 -0.7207845 -0.7207845 -0.7205722 -0.7205722 -0.6760832 -0.6760832 -0.6760786 -0.6760785 -0.6743442 -0.6743442 -0.6742908 -0.6742908 -0.6639993 -0.6639992 -0.6636381 -0.6636381 -0.6628775 -0.6628775 -0.6615401 -0.6615401 -0.6594302 -0.6594302 -0.6589912 -0.6589912 -0.6573391 -0.6573391 -0.6569177 -0.6569177 -0.6552299 -0.6552299 -0.6551320 -0.6551320 -0.6546148 -0.6546148 -0.6544636 -0.6544636 -0.6110489 -0.6110489 -0.6110453 -0.6110453 -0.6109140 -0.6109140 -0.6109109 -0.6109109 -0.5946723 -0.5946723 -0.5945417 -0.5945417 -0.5940203 -0.5940203 -0.5936197 -0.5936197 -0.5924797 -0.5924797 -0.5917502 -0.5917502 -0.5916087 -0.5916087 -0.5902572 -0.5902572 -0.5852567 -0.5852567 -0.5847219 -0.5847219 -0.5845003 -0.5845003 -0.5835779 -0.5835779 -0.5823626 -0.5823626 -0.5814345 -0.5814345 -0.5796332 -0.5796332 -0.5786315 -0.5786315 -0.5779980 -0.5779980 -0.5774459 -0.5774459 -0.5759054 -0.5759054 -0.5751535 -0.5751535 -0.5725191 -0.5725191 -0.5724381 -0.5724381 -0.5716951 -0.5716951 -0.5715960 -0.5715960 -0.5646716 -0.5646716 -0.5593511 -0.5593511 -0.5573870 -0.5573870 -0.5572734 -0.5572734 -0.0346084 -0.0346084 -0.0345998 -0.0345998 -0.0345986 -0.0345986 -0.0345765 -0.0345765 -0.0313230 -0.0313230 -0.0313125 -0.0313125 -0.0313019 -0.0313019 -0.0313004 -0.0313004 0.0589405 0.0589405 0.0589482 0.0589482 0.0603153 0.0603153 0.0603169 0.0603169 0.1326879 0.1326879 0.1326893 0.1326893 0.1329541 0.1329541 0.1329719 0.1329719 0.1462101 0.1462101 0.1462695 0.1462695 0.1464310 0.1464310 0.1464870 0.1464870 0.1579736 0.1579736 0.1582937 0.1582937 0.1600662 0.1600662 0.1621832 0.1621832 0.1725452 0.1725452 0.1727896 0.1727896 0.1734239 0.1734239 0.1739083 0.1739083 0.1748368 0.1748368 0.1755234 0.1755234 0.1757867 0.1757867 0.1758199 0.1758199 0.2055898 0.2055898 0.2059084 0.2059084 0.2064660 0.2064660 0.2069588 0.2069588 0.2285064 0.2285064 0.2366053 0.2366054 0.2455092 0.2455092 0.2490449 0.2490449 0.2603181 0.2603181 0.2607588 0.2607588 0.2628658 0.2628659 0.2650114 0.2650114 0.2730920 0.2730920 0.2733813 0.2733813 0.2740485 0.2740485 0.2743221 0.2743221 0.3098309 0.3098310 0.3101626 0.3101626 0.3169327 0.3169327 0.3180877 0.3180877 0.3312762 0.3312762 0.3317302 0.3317302 0.3333514 0.3333514 0.3338470 0.3338470 0.3338723 0.3338723 0.3344240 0.3344240 0.3357281 0.3357281 0.3369786 0.3369786 0.3387931 0.3387932 0.3394466 0.3394466 0.3401328 0.3401328 0.3442294 0.3442294 0.3447715 0.3447715 0.3455717 0.3455718 0.3465325 0.3465325 0.3474694 0.3474694 0.3542202 0.3542202 0.3583172 0.3583172 0.3586493 0.3586493 0.3615435 0.3615435 0.3626430 0.3626430 0.3690997 0.3690997 0.3719754 0.3719754 0.3723743 0.3723743 0.3734337 0.3734337 0.3756727 0.3756727 0.3779327 0.3779327 0.3799275 0.3799275 0.3807445 0.3807445 0.3842378 0.3842378 0.3846851 0.3846851 0.3906048 0.3906048 0.3920618 0.3920618 0.3925294 0.3925294 0.3946909 0.3946909 0.3949630 0.3949630 0.3969507 0.3969507 0.3970277 0.3970277 0.3989446 0.3989446 0.3999094 0.3999094 0.4001354 0.4001354 0.4009862 0.4009862 0.4021235 0.4021235 0.4037258 0.4037258 0.4081511 0.4081511 0.4083273 0.4083273 0.4147540 0.4147540 0.4148669 0.4148669 0.4707027 0.4707027 0.4771034 0.4771034 0.4847937 0.4847937 0.4885431 0.4885431 0.4903213 0.4903213 0.4939145 0.4939145 0.4985070 0.4985070 0.5006872 0.5006872 0.5085384 0.5085384 0.5094050 0.5094050 0.5125306 0.5125306 0.5159727 0.5159727 0.5613711 0.5613711 0.5619912 0.5619912 0.5625845 0.5625845 0.5627751 0.5627751 0.5922663 0.5922663 0.5929286 0.5929286 0.5934540 0.5934540 0.5935205 0.5935205 0.6645250 0.6645250 0.6645705 0.6645705 0.6653077 0.6653077 0.6653290 0.6653290 0.6900394 0.6900394 0.6951851 0.6951851 0.6982172 0.6982172 0.6985186 0.6985186 0.7647679 0.7647679 0.7683189 0.7683189 0.7720450 0.7720450 0.7779775 0.7779775 0.7839740 0.7839740 0.7864709 0.7864709 0.7918135 0.7918135 0.7945325 0.7945325 0.7949878 0.7949878 0.7972007 0.7972007 0.8014851 0.8014851 0.8155659 0.8155659 0.8408005 0.8408005 0.8408507 0.8408507 0.8563010 0.8563011 0.8563778 0.8563778 0.8810571 0.8810571 0.8811491 0.8811491 0.8843735 0.8843735 0.8968512 0.8968512 0.9021249 0.9021249 0.9029125 0.9029125 0.9042198 0.9042198 0.9127324 0.9127324 0.9202577 0.9202577 0.9229139 0.9229139 0.9404448 0.9404448 0.9583030 0.9583030 0.9673981 0.9673981 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732285 0.9732285 0.9734590 0.9734590 0.9739439 0.9739439 0.9743999 0.9743999 0.9852843 0.9852843 1.0017099 1.0017099 1.0031888 1.0031888 1.0045641 1.0045641 1.0059144 1.0059144 1.0064996 1.0064996 1.0159028 1.0159028 1.0160232 1.0160232 1.0173389 1.0173389 1.0182395 1.0182395 1.0221724 1.0221724 1.0223454 1.0223454 1.0225862 1.0225862 1.0226521 1.0226521 1.0277270 1.0277270 1.0307257 1.0307257 1.0324192 1.0324192 1.0401025 1.0401025 1.0473275 1.0473275 1.0535723 1.0535723 1.0563171 1.0563171 1.0564905 1.0564905 1.0772458 1.0772458 1.0779095 1.0779095 1.0921024 1.0921024 1.1004663 1.1004663 1.1098853 1.1098853 1.1155707 1.1155707 1.1228960 1.1228960 1.1257722 1.1257722 1.1420463 1.1420463 1.1461011 1.1461011 1.1462491 1.1462491 1.1488814 1.1488814 1.1496326 1.1496326 1.1523915 1.1523915 1.1598409 1.1598409 1.1717180 1.1717180 1.1722197 1.1722197 1.1742991 1.1742991 1.1747579 1.1747579 1.1757911 1.1757911 1.1768105 1.1768105 1.1768497 1.1768497 1.1777530 1.1777530 1.1787459 1.1787459 1.1789262 1.1789262 1.1806573 1.1806573 1.1890461 1.1890461 1.1893723 1.1893723 1.1900398 1.1900398 1.1927864 1.1927864 1.1931390 1.1931390 1.1934384 1.1934384 1.1938561 1.1938561 1.1948879 1.1948879 1.2014069 1.2014069 1.2083370 1.2083370 1.2134924 1.2134924 1.2163827 1.2163827 1.2440759 1.2440759 1.2449892 1.2449892 1.2768955 1.2768955 1.2790547 1.2790547 1.2817475 1.2817475 1.2853848 1.2853848 1.2873735 1.2873735 1.2956684 1.2956684 1.2985903 1.2985903 1.3107166 1.3107166 1.3244623 1.3244623 1.3273752 1.3273752 1.3351778 1.3351778 1.3384845 1.3384845 1.3408057 1.3408057 1.3417516 1.3417516 1.3446859 1.3446859 1.3592579 1.3592579 1.3603433 1.3603433 1.3905592 1.3905592 1.4082181 1.4082181 1.4082312 1.4082312 1.4083748 1.4083748 1.4083917 1.4083917 1.4221995 1.4221995 1.4222949 1.4222949 1.4401037 1.4401037 1.4426321 1.4426321 1.4603813 1.4603813 1.4656074 1.4656074 1.4665602 1.4665602 1.4699835 1.4699835 1.4713420 1.4713420 1.4721212 1.4721212 1.4825752 1.4825752 1.4877701 1.4877701 1.4938595 1.4938595 1.4948269 1.4948269 1.4968149 1.4968149 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233058 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043814.0399 1.0272 1.0271 1.0246 0.6742 1.2461 0.7312 1.2703 1.2704 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0237 -6.1969 5.8349 -3.1140 0.4796 -0.1793 13.9992 -3.6780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1439 0.2028 0.1390 0.2288 4.5641 0.4178 0.0407 0.2538 QXX QXY QYY QZZ UP TO R :VZZ001: -2.28552 -0.00461 -2.30073 4.58624 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233050 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043814.0399 1.0272 1.0271 1.0246 0.6742 1.2461 0.7312 1.2702 1.2704 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0238 -6.1966 5.8349 -3.1140 0.4796 -0.1794 13.9992 -3.6780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1438 0.2030 0.1390 0.2286 4.5642 0.4179 0.0407 0.2539 QXX QXY QYY QZZ UP TO R :VZZ002: -2.29628 0.00454 -2.30334 4.59963 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537864 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4081 0.1606 0.0143 1.7792 1.7791 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9183 -1.9331 5.2525 -0.6196 0.0090 -0.5049 0.0014 -0.6510 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0337 0.2956 0.1555 0.2942 0.1516 0.2854 0.0128 0.2884 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20293 3.28127 3.18459 -6.38752 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538078 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9183 -1.9327 5.2524 -0.6193 0.0090 -0.5069 0.0014 -0.6486 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2983 0.1557 0.2936 0.1521 0.2868 0.0128 0.2882 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18469 3.31049 3.21233 -6.39702 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537858 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9183 -1.9331 5.2525 -0.6197 0.0090 -0.5048 0.0014 -0.6498 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0337 0.2950 0.1556 0.2942 0.1516 0.2852 0.0128 0.2881 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20513 -3.28045 3.18376 -6.38890 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538106 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9183 -1.9328 5.2524 -0.6194 0.0090 -0.5054 0.0014 -0.6481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0335 0.2987 0.1557 0.2933 0.1521 0.2865 0.0128 0.2879 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18761 -3.30988 3.21040 -6.39801 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568863 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6667 -0.7125 0.0943 -0.2100 0.0035 -0.9397 0.0009 -1.2313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0307 0.2336 3.7587 0.2633 0.0105 0.3676 0.0025 0.3794 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80973 0.07766 -3.80944 7.61917 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568903 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6667 -0.7123 0.0947 -0.2093 0.0035 -0.9377 0.0009 -1.2308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0306 0.2341 3.7584 0.2642 0.0105 0.3681 0.0025 0.3799 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82913 0.04521 -3.83693 7.66606 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568919 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6667 -0.7125 0.0942 -0.2103 0.0035 -0.9397 0.0009 -1.2304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0307 0.2342 3.7588 0.2629 0.0105 0.3677 0.0025 0.3795 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80648 -0.04700 -3.80893 7.61541 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.569021 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0141 0.0034 1.3352 1.3353 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6666 -0.7123 0.0945 -0.2099 0.0035 -0.9387 0.0009 -1.2314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0307 0.2341 3.7587 0.2638 0.0105 0.3678 0.0025 0.3798 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82831 -0.07866 -3.83654 7.66485 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697029 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9510 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6567 -0.8119 0.1525 -0.2349 0.0076 -1.3769 0.0021 -1.8931 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0377 0.2623 3.7985 0.2787 0.0305 0.4225 0.0076 0.3906 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12979 -8.35915 3.12885 -6.25865 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.696979 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9510 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6567 -0.8119 0.1530 -0.2342 0.0076 -1.3763 0.0021 -1.8942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0377 0.2623 3.7980 0.2787 0.0305 0.4225 0.0076 0.3905 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12915 -8.35965 3.12896 -6.25810 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.011629 :SUM : SUM OF EIGENVALUES = -766.025188187 :XSUM : SUM OF EIGENVALUES = -766.582623194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1307891401 Phidc= 93.8373153205 Eimp-TrlogGimp= -42.9855384643 Tr(Sigma*G)/2-Phidc= -50.7065261805 = 17.5256312269 sum_i Sigma_oo(i)*n(i)/2= 43.3713253579 *n/2= 44.0900317327 :EORB -29.8148900865 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 24.403416338 0.000000000 0.000000000 24.403416338 :1S 001: 1S -5586.651630719 Ry :2S 001: 2S -975.843123922 Ry :2PP001: 2P* -934.623612923 Ry :2P 001: 2P -814.978934787 Ry :3S 001: 3S -227.562433190 Ry :3PP001: 3P* -209.124766109 Ry :3P 001: 3P -182.925322658 Ry :3DD001: 3D* -152.197101285 Ry :3D 001: 3D -146.536382111 Ry :4S 001: 4S -47.857816790 Ry :4PP001: 4P* -40.081624987 Ry :4P 001: 4P -33.885143422 Ry :4DD001: 4D* -21.153613993 Ry :4D 001: 4D -20.003457138 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 23.772290706 0.000000000 0.000000000 -23.772290706 :1S 002: 1S -5586.651636790 Ry :2S 002: 2S -975.843130413 Ry :2PP002: 2P* -934.623619316 Ry :2P 002: 2P -814.978941245 Ry :3S 002: 3S -227.562440749 Ry :3PP002: 3P* -209.124773578 Ry :3P 002: 3P -182.925330267 Ry :3DD002: 3D* -152.197108657 Ry :3D 002: 3D -146.536389524 Ry :4S 002: 4S -47.857825569 Ry :4PP002: 4P* -40.081633726 Ry :4P 002: 4P -33.885152099 Ry :4DD002: 4D* -21.153622516 Ry :4D 002: 4D -20.003465615 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 95.078210889 0.000000000 0.000000000 95.078210889 :1S 003: 1S -1169.832106554 Ry :2S 003: 2S -157.442741657 Ry :2PP003: 2P* -143.181008479 Ry :2P 003: 2P -138.152998104 Ry :3S 003: 3S -23.441584261 Ry :3PP003: 3P* -18.262805668 Ry :3P 003: 3P -17.492042069 Ry :3DD003: 3D* -8.405198770 Ry :3D 003: 3D -8.270704475 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.858223211 0.000000000 0.000000000 86.858223211 :1S 004: 1S -1169.831763171 Ry :2S 004: 2S -157.442386908 Ry :2PP004: 2P* -143.180654483 Ry :2P 004: 2P -138.152643940 Ry :3S 004: 3S -23.441233815 Ry :3PP004: 3P* -18.262455024 Ry :3P 004: 3P -17.491691458 Ry :3DD004: 3D* -8.404846950 Ry :3D 004: 3D -8.270352667 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 95.053965988 0.000000000 0.000000000 95.053965988 :1S 005: 1S -1169.832148048 Ry :2S 005: 2S -157.442782485 Ry :2PP005: 2P* -143.181049371 Ry :2P 005: 2P -138.153038984 Ry :3S 005: 3S -23.441625460 Ry :3PP005: 3P* -18.262846856 Ry :3P 005: 3P -17.492083263 Ry :3DD005: 3D* -8.405239871 Ry :3D 005: 3D -8.270745577 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 87.565828540 0.000000000 0.000000000 87.565828540 :1S 006: 1S -1169.831823461 Ry :2S 006: 2S -157.442444595 Ry :2PP006: 2P* -143.180712609 Ry :2P 006: 2P -138.152701992 Ry :3S 006: 3S -23.441286846 Ry :3PP006: 3P* -18.262508078 Ry :3P 006: 3P -17.491744378 Ry :3DD006: 3D* -8.404899945 Ry :3D 006: 3D -8.270405613 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.719119269 0.000000000 0.000000000 265.719119269 :1S 007: 1S -36.591507972 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.563915016 0.000000000 0.000000000 266.563915016 :1S 008: 1S -36.591300570 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.745494647 0.000000000 0.000000000 265.745494647 :1S 009: 1S -36.591578441 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.522745175 0.000000000 0.000000000 266.522745175 :1S 010: 1S -36.591365102 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.551167893 -179.985464827 -179.995234374 -1.801424240 :1S 011: 1S -36.638256888 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.654536517 -180.068470508 -180.058209881 1.822073588 :1S 012: 1S -36.638213109 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.761281 0.000000 5496469.209746 5504166.971026 :RTO002: 2 7697.757345 0.000000 5496469.208619 5504166.965964 :RTO003: 3 163.938277 0.000000 72195.838843 72359.777120 :RTO004: 4 163.917460 0.000000 72195.839211 72359.756671 :RTO005: 5 163.938339 0.000000 72195.838849 72359.777188 :RTO006: 6 163.917677 0.000000 72195.839479 72359.757156 :RTO007: 7 15.118736 0.000000 304.084512 319.203249 :RTO008: 8 15.117529 0.000000 304.084669 319.202198 :RTO009: 9 15.118910 0.000000 304.084595 319.203504 :RTO010: 10 15.117711 0.000000 304.084616 319.202328 :RTO011: 11 14.964839 0.000000 304.065571 319.030410 :RTO012: 12 14.964658 0.000000 304.065525 319.030183 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2849981 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2330442 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2330366 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376910 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379052 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376850 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379334 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688626 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689027 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5689194 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5690206 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970285 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6969788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00906 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2721483 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335515 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335412 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376479 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379201 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376389 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378970 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688586 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689627 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688595 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689247 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970350 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970455 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005553 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005883 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000508 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000105 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000484 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000454 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000484 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000525 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001060 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000873 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001016 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001846 :DIS : CHARGE DISTANCE ( 0.0005883 for atom 2 spin 1) 0.0001547 :BIG check (qbig,qrms,qtot) 0.196D-03 0.166D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.46188 DISTAN 7.616E-03 % :CHARG: CLM CHARGE /ATOM 70.45960 DISTAN 2.876E-04 % Step History 1 1.8213E-02 9.8849E-01 9.9916E-01 1.0000E+00 2 1.8686E-02 1.1949E+00 9.5946E-01 1.0000E+00 3 1.7226E-02 6.3706E-01 7.2898E-01 9.3891E-01 4 2.0009E-02 6.1646E-01 6.0485E-01 1.0000E+00 5 2.7087E-02 1.0568E+00 8.2785E-01 1.0000E+00 6 3.0173E-02 1.2348E+00 3.8905E-01 1.0000E+00 7 2.8297E-02 5.9649E-01 1.9216E-01 1.0000E+00 8 3.3982E-02 5.9649E-01 3.1897E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 2 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.861663E+00 0.000000E+00 7.286570E-01 3.716953E+00 6.540482E+00 0.000000E+00 2 2.717143E-01 0.000000E+00 7.849955E-01 2.460579E+00 2.553717E+00 0.000000E+00 3 3.718588E-02 0.000000E+00 6.333550E-01 1.586357E+00 1.822778E+00 0.000000E+00 4 7.768052E-04 2.592011E-04 5.533317E-01 2.163079E-01 2.347236E-01 0.000000E+00 5 7.768052E-04 -2.592011E-04 2.322824E-01 1.551554E-02 1.613212E-02 0.000000E+00 6 5.685815E-05 0.000000E+00 2.034888E-01 3.045649E-03 3.096516E-03 0.000000E+00 7 1.063632E-05 0.000000E+00 2.087260E-02 3.321925E-04 3.379595E-04 0.000000E+00 8 3.453753E-05 0.000000E+00 1.523608E-02 9.100884E-04 9.521585E-04 0.000000E+00 :INFO : / 0.178D+01 0.130D+01 :INFO : Ratio Explained 7.677E-06 Expected diagonalization 4.6048E+00 2.5000E-04 :INFO : Singular value 6.542E+00 Weight 1.000E+00 Projections -2.807E-04 -2.505E-04 :INFO : Singular value 2.554E+00 Weight 1.000E+00 Projections -1.161E-02 -5.178E-04 :INFO : Singular value 1.822E+00 Weight 1.000E+00 Projections 1.930E-03 2.256E-03 :INFO : Singular value 2.347E-01 Weight 1.000E+00 Projections 1.311E-02 -5.252E-03 :INFO : Singular value 1.613E-02 Weight 9.998E-01 Projections 7.260E-04 5.152E-03 :INFO : Singular value 3.097E-03 Weight 9.935E-01 Projections -4.670E-03 -5.824E-03 :INFO : Singular value 9.520E-04 Weight 9.355E-01 Projections 3.201E-03 -1.518E-02 :INFO : Singular value 3.380E-04 Weight 6.463E-01 Projections -3.675E-03 -5.723E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 33.89 1.767E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 71.08 9.361E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.71 :INFO : Bounds 0.420D-01 0.200D+00 0.367D+00 0.420D-01 :DIRM : MEMORY 8/8 RESCALE 6.77 RED 0.784 PRED 0.319 NEXT 0.409 COND 4.86E-01 :INFOA : Angle MSEC to MSR1 Full 51.43 Limited by Atoms F by Step F :DIRP : |MSR1|= 9.874E-05 |PRATT|= 3.846E-03 ANGLE= 40.6 DEGREES :DIRQ : |MSR1|= 1.139E-04 |PRATT|= 2.432E-03 ANGLE= 54.5 DEGREES :DIR : |MSR1|= 1.508E-04 |PRATT|= 4.551E-03 ANGLE= 49.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.042 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2721493 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335412 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376498 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379190 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376410 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379005 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688602 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689570 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688623 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689317 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970330 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970416 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.27687787 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 7.041 0.000 0.000 -7.041 partial forces :FOR002: 2.ATOM 6.677 0.000 0.000 6.677 partial forces :FOR003: 3.ATOM 2.661 0.000 0.000 2.661 partial forces :FOR004: 4.ATOM 2.522 0.000 0.000 2.522 partial forces :FOR005: 5.ATOM 2.728 0.000 0.000 2.728 partial forces :FOR006: 6.ATOM 2.270 0.000 0.000 2.270 partial forces :FOR007: 7.ATOM 83.251 0.000 0.000 -83.251 partial forces :FOR008: 8.ATOM 83.712 0.000 0.000 -83.712 partial forces :FOR009: 9.ATOM 83.021 0.000 0.000 -83.021 partial forces :FOR010: 10.ATOM 83.855 0.000 0.000 -83.855 partial forces :FOR011: 11.ATOM 84.497 59.836 59.655 0.832 partial forces :FOR012: 12.ATOM 84.839 59.897 60.078 -0.882 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -7.041 partial forces :FCA002: 2.ATOM 0.000 0.000 6.677 partial forces :FCA003: 3.ATOM 0.000 0.000 2.661 partial forces :FCA004: 4.ATOM 0.000 0.000 2.522 partial forces :FCA005: 5.ATOM 0.000 0.000 2.728 partial forces :FCA006: 6.ATOM 0.000 0.000 2.270 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.251 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.712 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.021 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.855 partial forces :FCA011: 11.ATOM 59.836 59.655 0.832 partial forces :FCA012: 12.ATOM 59.897 60.078 -0.882 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -7.040640957 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.676727059 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.660919029 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.521555382 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.727769206 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.270281319 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.251124999 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.711863708 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.021162503 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.855276650 partial forces :FGL011: 11.ATOM 59.835646215 59.654990334 0.831680480 partial forces :FGL012: 12.ATOM 59.896751679 60.077780184 -0.881808900 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE092: 92. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10466E+00 :EFG001: EFG = 4.53805 *10**21 V / m**2 V20 TOT/SRF= 3.93007 -0.07038 V22 TOT/SRF= 0.01152 0.00003 V22M TOT/SRF= -0.00018 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25750 -0.00018 0.00000 -2.25750 0.00000 0.00000 -0.00018 -2.28055 0.00000 0.00000 -2.28055 0.00000 0.00000 0.00000 4.53805 0.00000 0.00000 4.53805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0079 0.0000 -0.0079 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.5 :ETA001: ASYMM. ETA = 0.00508 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10465E+00 :EFG002: EFG = 4.49104 *10**21 V / m**2 V20 TOT/SRF= 3.88936 -0.07066 V22 TOT/SRF= -0.00084 0.00002 V22M TOT/SRF= 0.00035 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.24636 0.00035 0.00000 -2.24644 0.00000 0.00000 0.00035 -2.24468 0.00000 0.00000 -2.24460 0.00000 0.00000 0.00000 4.49104 0.00000 0.00000 4.49104 MAIN DIRECTIONS OF THE EFG 1.0000 0.2016 0.0000 -0.2016 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 11.4 :ETA002: ASYMM. ETA = 0.00041 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23912E+00 :EFG003: EFG = 6.51078 *10**21 V / m**2 V20 TOT/SRF= -5.55526 -0.03579 V22 TOT/SRF= 0.00665 0.00010 V22M TOT/SRF= 3.30345 0.02738 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21398 3.30345 0.00000 6.51078 0.00000 0.00000 3.30345 3.20067 0.00000 0.00000 -0.09613 0.00000 0.00000 0.00000 -6.41466 0.00000 0.00000 -6.41466 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9980 0.0000 0.9980 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97047 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23942E+00 :EFG004: EFG = 6.54219 *10**21 V / m**2 V20 TOT/SRF= -5.56209 -0.03582 V22 TOT/SRF= -0.01089 -0.00010 V22M TOT/SRF= 3.33089 0.02740 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20039 3.33089 0.00000 -0.11964 0.00000 0.00000 3.33089 3.22216 0.00000 0.00000 6.54219 0.00000 0.00000 0.00000 -6.42255 0.00000 0.00000 -6.42255 MAIN DIRECTIONS OF THE EFG 1.0000 0.9967 0.0000 -0.9967 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96343 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23910E+00 :EFG005: EFG = 6.50722 *10**21 V / m**2 V20 TOT/SRF= -5.55411 -0.03579 V22 TOT/SRF= 0.01314 0.00009 V22M TOT/SRF= -3.30053 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21981 -3.30053 0.00000 6.50722 0.00000 0.00000 -3.30053 3.19353 0.00000 0.00000 -0.09388 0.00000 0.00000 0.00000 -6.41334 0.00000 0.00000 -6.41334 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97114 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23941E+00 :EFG006: EFG = 6.54421 *10**21 V / m**2 V20 TOT/SRF= -5.56432 -0.03584 V22 TOT/SRF= -0.01424 -0.00007 V22M TOT/SRF= -3.33162 -0.02738 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19832 -3.33162 0.00000 -0.11909 0.00000 0.00000 -3.33162 3.22681 0.00000 0.00000 6.54421 0.00000 0.00000 0.00000 -6.42513 0.00000 0.00000 -6.42513 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9957 0.0000 0.9957 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96361 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68767E+00 :EFG007: EFG = 8.24473 *10**21 V / m**2 V20 TOT/SRF= 7.14014 0.51750 V22 TOT/SRF= -0.00042 0.00012 V22M TOT/SRF= 0.07789 0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12278 0.07789 0.00000 -4.20025 0.00000 0.00000 0.07789 -4.12194 0.00000 0.00000 -4.04448 0.00000 0.00000 0.00000 8.24473 0.00000 0.00000 8.24473 MAIN DIRECTIONS OF THE EFG 1.0000 0.9946 0.0000 -0.9946 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.8 :ETA007: ASYMM. ETA = 0.01889 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68793E+00 :EFG008: EFG = 8.29579 *10**21 V / m**2 V20 TOT/SRF= 7.18436 0.51784 V22 TOT/SRF= 0.00444 -0.00009 V22M TOT/SRF= 0.04571 0.00077 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14345 0.04571 0.00000 -4.10197 0.00000 0.00000 0.04571 -4.15234 0.00000 0.00000 -4.19381 0.00000 0.00000 0.00000 8.29579 0.00000 0.00000 8.29579 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9075 0.0000 0.9075 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.2 :ETA008: ASYMM. ETA = 0.01107 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24686 *10**21 V / m**2 V20 TOT/SRF= 7.14199 0.51741 V22 TOT/SRF= 0.00142 0.00014 V22M TOT/SRF= -0.04737 -0.00081 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12201 -0.04737 0.00000 -4.07604 0.00000 0.00000 -0.04737 -4.12485 0.00000 0.00000 -4.17082 0.00000 0.00000 0.00000 8.24686 0.00000 0.00000 8.24686 MAIN DIRECTIONS OF THE EFG 1.0000 0.9705 0.0000 -0.9705 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.1 :ETA009: ASYMM. ETA = 0.01149 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68787E+00 :EFG010: EFG = 8.29171 *10**21 V / m**2 V20 TOT/SRF= 7.18083 0.51789 V22 TOT/SRF= 0.00370 -0.00006 V22M TOT/SRF= -0.07894 -0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14216 -0.07894 0.00000 -4.06683 0.00000 0.00000 -0.07894 -4.14955 0.00000 0.00000 -4.22488 0.00000 0.00000 0.00000 8.29171 0.00000 0.00000 8.29171 MAIN DIRECTIONS OF THE EFG 1.0000 0.9543 0.0000 -0.9543 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.7 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75252 *10**21 V / m**2 V20 TOT/SRF= -5.94616 -0.47974 V22 TOT/SRF= -0.00065 0.00001 V22M TOT/SRF= -9.31947 -0.87278 V21 TOT/SRF= -0.07655 -0.00080 V21M TOT/SRF= -0.11408 -0.00142 3.43236 -9.31947 -0.07655 12.75252 0.00000 0.00000 -9.31947 3.43367 -0.11408 0.00000 -5.86825 0.00000 -0.07655 -0.11408 -6.86603 0.00000 0.00000 -6.88428 MAIN DIRECTIONS OF THE EFG -0.9999 1.0000 0.0946 1.0000 0.9995 0.0965 -0.0019 -0.1910 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07967 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55255E+00 :EFG012: EFG = 12.75207 *10**21 V / m**2 V20 TOT/SRF= -5.94637 -0.47972 V22 TOT/SRF= 0.00127 -0.00001 V22M TOT/SRF= -9.31888 -0.87281 V21 TOT/SRF= 0.07346 0.00076 V21M TOT/SRF= 0.11636 0.00146 3.43441 -9.31888 0.07346 12.75207 0.00000 0.00000 -9.31888 3.43187 0.11636 0.00000 -5.86770 0.00000 0.07346 0.11636 -6.86628 0.00000 0.00000 -6.88437 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0939 -0.9999 0.9997 -0.0961 -0.0022 0.1901 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07973 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 31.164201772 0.000000000 0.000000000 -31.164201772 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.700665549 0.000000000 0.000000000 30.700665549 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 92.297817520 0.000000000 0.000000000 -92.297817520 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.329531178 0.000000000 0.000000000 -84.329531178 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 92.171638058 0.000000000 0.000000000 -92.171638058 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 85.031686261 0.000000000 0.000000000 -85.031686261 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.967983056 0.000000000 0.000000000 -348.967983056 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.295249585 0.000000000 0.000000000 -350.295249585 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.810264178 0.000000000 0.000000000 -348.810264178 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.394211476 0.000000000 0.000000000 -350.394211476 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.075912068 239.832571563 239.678856562 2.618679010 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.464550960 239.953366116 240.106651457 -2.712816659 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1255065E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1255065E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1255175E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1255175E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534779E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534779E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4541018E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4541018E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534932E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534932E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540842E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540842E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8242892E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8242892E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8218285E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8218285E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8240881E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8240881E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8220942E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8220942E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1445864E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1445864E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1445951E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1445951E-02 :DEN : DENSITY INTEGRAL = -154607.51863884 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01791 -1.01789 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45461 v5,v5c,v5x 0.16708 0.62169 -0.45461 :VZERY:v0,v0c,v0x -1.94261 -1.01791 -0.92470 v5,v5c,v5x -1.94260 -1.01789 -0.92471 :VZERX:v0,v0c,v0x -0.06892 0.52203 -0.59095 v5,v5c,v5x -0.06892 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 151 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 140 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 145 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 148 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 154 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6828 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 138 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 167 LOCAL ORBITAL :E1_0004: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 175 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9934 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 173 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 166 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 175 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 192 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 193 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 194 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 194 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984843 -6.2984816 -6.2984814 -6.2984790 -6.2981832 :EIG00006: -6.2981832 -6.2981817 -6.2981816 -3.6853815 -3.6853693 :EIG00011: -3.6853683 -3.6853628 -3.6853540 -3.6853525 -3.6853355 :EIG00016: -3.6853323 -3.6852883 -3.6852859 -3.6852845 -3.6852817 :EIG00021: -3.6852739 -3.6852688 -3.6852676 -3.6852671 -3.6852216 :EIG00026: -3.6851879 -3.6851732 -3.6851658 -3.6851579 -3.6851472 :EIG00031: -3.6851436 -3.6851267 -3.6785778 -3.6785725 -3.6785694 :EIG00036: -3.6785581 -3.6785338 -3.6785253 -3.6785242 -3.6785220 :EIG00041: -3.6772339 -3.6772210 -3.6772161 -3.6772132 -3.6772121 :EIG00046: -3.6772051 -3.6772030 -3.6772013 -3.6771993 -3.6771984 :EIG00051: -3.6771962 -3.6771957 -3.6771857 -3.6771807 -3.6771777 :EIG00056: -3.6771771 -3.6682533 -3.6682513 -3.6682501 -3.6682439 :EIG00061: -3.6682433 -3.6682291 -3.6682097 -3.6681884 -3.1244305 :EIG00066: -3.1244286 -3.1244222 -3.1244179 -3.1244053 -3.1244007 :EIG00071: -3.1243920 -3.1243870 -3.1230976 -3.1230916 -3.1230666 :EIG00076: -3.1230646 -3.1230540 -3.1230483 -3.1230465 -3.1230356 :EIG00081: -3.1184925 -3.1184682 -3.1184625 -3.1184311 -3.1183903 :EIG00086: -3.1183897 -3.1183751 -3.1183699 -1.9415813 -1.9413296 :EIG00091: -1.9409121 -1.9405444 -1.9377484 -1.9373924 -1.9370352 :EIG00096: -1.9369101 -1.9367749 -1.9367588 -1.9366913 -1.9365583 :EIG00101: -1.9358650 -1.9358612 -1.9358577 -1.9358560 -0.8931921 :EIG00106: -0.8923925 -0.8912781 -0.8905067 -0.8341000 -0.8340963 :EIG00111: -0.8340018 -0.8339989 -0.8016324 -0.8015920 -0.8015724 :EIG00116: -0.8014632 -0.8005890 -0.8005726 -0.8004696 -0.8004676 :EIG00121: -0.7471543 -0.7459593 -0.7415919 -0.7413459 -0.7413367 :EIG00126: -0.7392494 -0.7392482 -0.7340033 -0.7250884 -0.7229476 :EIG00131: -0.7229455 -0.7220396 -0.7205145 -0.7205133 -0.7196785 :EIG00136: -0.7195593 -0.6442057 -0.6442042 -0.6416818 -0.6416623 :EIG00141: -0.6372486 -0.6372109 -0.6322303 -0.6322159 -0.6277937 :EIG00146: -0.6277885 -0.6258187 -0.6258122 -0.6236673 -0.6236460 :EIG00151: -0.6223594 -0.6223156 -0.6200573 -0.6199396 -0.6176809 :EIG00156: -0.6174864 -0.6144514 -0.6141973 -0.6141011 -0.6119032 :EIG00161: -0.6090594 -0.6078700 -0.6042394 -0.6023591 -0.6017076 :EIG00166: -0.6014006 -0.6013398 -0.6011075 -0.6002913 -0.5980796 :EIG00171: -0.5979826 -0.5969809 -0.5964644 -0.5960767 -0.5960552 :EIG00176: -0.5947849 -0.5920121 -0.5919791 -0.5896688 -0.5896229 :EIG00181: -0.5799850 -0.5748060 -0.5740325 -0.5731603 -0.0333222 :EIG00186: -0.0333142 -0.0333128 -0.0332864 -0.0286561 -0.0286435 :EIG00191: -0.0286348 -0.0286300 0.0583921 0.0583991 0.0597121 :EIG00196: 0.0597125 0.1404212 0.1404403 0.1412982 0.1413623 :EIG00201: 0.1431623 0.1432171 0.1441988 0.1442094 0.1613158 :EIG00206: 0.1617527 0.1638395 0.1663338 0.1693316 0.1693332 :EIG00211: 0.1726931 0.1726935 0.1871914 0.1873919 0.1879457 :EIG00216: 0.1885460 0.1917603 0.1921111 0.1926094 0.1929870 :EIG00221: 0.2249169 0.2340647 0.2448073 0.2496216 0.2687120 :EIG00226: 0.2687899 0.2692667 0.2693012 0.2697252 0.2701734 :EIG00231: 0.2706929 0.2724140 0.3100113 0.3103115 0.3173788 :EIG00236: 0.3184617 0.3318016 0.3318533 0.3333500 0.3341373 :EIG00241: 0.3355902 0.3356847 0.3365000 0.3378009 0.3378816 :EIG00246: 0.3385299 0.3394114 0.3436068 0.3445634 0.3461099 :EIG00251: 0.3468692 0.3474492 0.3539462 0.3600882 0.3602141 :EIG00256: 0.3630645 0.3643102 0.3685855 0.3718373 0.3723105 :EIG00261: 0.3734550 0.3756309 0.3794652 0.3814572 0.3815973 :EIG00266: 0.3844456 0.3861410 0.3906762 0.3927447 0.3935270 :EIG00271: 0.3953730 0.3957961 0.3961163 0.3977586 0.3989615 :EIG00276: 0.3994402 0.3996266 0.3997948 0.4021392 0.4027041 :EIG00281: 0.4081823 0.4082832 0.4147951 0.4148087 0.4812076 :EIG00286: 0.4812425 0.4874145 0.4875981 0.4960284 0.4962260 :EIG00291: 0.5010766 0.5012741 0.5017434 0.5017588 0.5021562 :EIG00296: 0.5022248 0.5773964 0.5776898 0.5780531 0.5784441 :EIG00301: 0.5792912 0.5801856 0.5803529 0.5805317 0.6606039 :EIG00306: 0.6606183 0.6614059 0.6615364 0.6855866 0.6904181 :EIG00311: 0.6931668 0.6933327 0.7647659 0.7679519 0.7720284 :EIG00316: 0.7778142 0.7834770 0.7836816 0.7874564 0.7901525 :EIG00321: 0.7908661 0.7971429 0.8000669 0.8155230 0.8407445 :EIG00326: 0.8407780 0.8561694 0.8562318 0.8808875 0.8809603 :EIG00331: 0.8843836 0.8969200 0.9019270 0.9027030 0.9042125 :EIG00336: 0.9127632 0.9202489 0.9229293 0.9404332 0.9582850 :EIG00341: 0.9674210 0.9675819 0.9675969 0.9677949 0.9693596 :EIG00346: 0.9695551 0.9700257 0.9704906 0.9852654 1.0017444 :EIG00351: 1.0031771 1.0046683 1.0060745 1.0065278 1.0159630 :EIG00356: 1.0165659 1.0170452 1.0170705 1.0220540 1.0222920 :EIG00361: 1.0223055 1.0223797 1.0275871 1.0306419 1.0321977 :EIG00366: 1.0398959 1.0470380 1.0534120 1.0561964 1.0563263 :EIG00371: 1.0772472 1.0778180 1.0921125 1.1004757 1.1099192 :EIG00376: 1.1156524 1.1237278 1.1249749 1.1419238 1.1463135 :EIG00381: 1.1463753 1.1486998 1.1494078 1.1519441 1.1596154 :EIG00386: 1.1716787 1.1722458 1.1742417 1.1750708 1.1755564 :EIG00391: 1.1766516 1.1769435 1.1776104 1.1785926 1.1788284 :EIG00396: 1.1806088 1.1892208 1.1894092 1.1900320 1.1929711 :EIG00401: 1.1930129 1.1933983 1.1937959 1.1946800 1.2014074 :EIG00406: 1.2080562 1.2136320 1.2160316 1.2441310 1.2448550 :EIG00411: 1.2769024 1.2790461 1.2817688 1.2853738 1.2874012 :EIG00416: 1.2956486 1.2985686 1.3107015 1.3244886 1.3274421 :EIG00421: 1.3351348 1.3385162 1.3407820 1.3417315 1.3446662 :EIG00426: 1.3592795 1.3603439 1.3905424 1.4081705 1.4082263 :EIG00431: 1.4083338 1.4083387 1.4231617 1.4232804 1.4416144 :EIG00436: 1.4432731 1.4617347 1.4654173 1.4661027 1.4715766 :EIG00441: 1.4720390 1.4734893 1.4875437 1.4931535 1.4951296 :EIG00446: 1.4979931 1.4997813 1.5147349 1.5293019 1.5357711 :EIG00451: 1.5384418 1.5442118 1.5583238 1.5607389 1.5622445 :EIG00456: 1.5630300 1.5632119 1.5677023 1.5692609 1.5699747 :EIG00461: 1.5726783 1.5732925 1.5751023 1.5752071 1.5948398 :EIG00466: 1.5969385 1.6148307 1.6198061 1.6238504 1.6362290 :EIG00471: 1.6505706 1.6509090 1.6606214 1.6711895 1.6771341 :EIG00476: 1.6826632 1.6831765 1.6860843 1.6877804 1.7015991 :EIG00481: 1.7133808 1.7190930 1.7274696 1.7491784 1.7717097 :EIG00486: 1.7745233 1.8005984 1.8008895 1.8044278 1.8056217 :EIG00491: 1.8213640 1.8229438 1.8286203 1.8318784 1.8320340 :EIG00496: 1.8515405 1.8568190 1.8579750 1.8690400 1.8794951 :EIG00501: 1.8950688 1.9016391 1.9023794 1.9076953 1.9112181 :EIG00506: 1.9114480 1.9257792 1.9407353 1.9440988 1.9470056 :EIG00511: 1.9487452 1.9499845 1.9606636 1.9617360 1.9725529 :EIG00516: 1.9787582 1.9801237 1.9824909 1.9866899 1.9964412 :EIG00521: 2.0051124 2.0113800 2.0120325 2.0122300 2.0187628 :EIG00526: 2.0189836 2.0231422 2.0277017 2.0297088 2.0308414 :EIG00531: 2.0336371 2.0361304 2.0399886 2.0410358 2.0411995 :EIG00536: 2.0442980 2.0476741 2.0506244 2.0555016 2.0589151 :EIG00541: 2.0606353 2.0697579 2.0775029 2.0783767 2.0852412 :EIG00546: 2.0868167 2.0899020 2.0931691 2.0973715 2.0993024 :EIG00551: 2.1021379 2.1032078 2.1035784 2.1106816 2.1111680 :EIG00556: 2.1148811 2.1155804 2.1164060 2.1165710 2.1265004 :EIG00561: 2.1276961 2.1292692 2.1299257 2.1414350 2.1426966 :EIG00566: 2.1448546 2.1486827 2.1554545 2.1646434 2.1708488 :EIG00571: 2.1737095 2.1817065 2.1956776 2.1972345 2.2056425 :EIG00576: 2.2271986 2.2536522 2.2556482 2.2621878 2.2649455 :EIG00581: 2.2652228 2.2715571 2.2730247 2.2765425 2.2785085 :EIG00586: 2.2786854 2.2797157 2.2951272 2.2960663 2.2981205 :EIG00591: 2.2982666 2.3056892 2.3073645 2.3120470 2.3130793 :EIG00596: 2.3167565 2.3172444 2.3178629 2.3322190 2.3348099 :EIG00601: 2.3431141 2.3484465 2.3493514 2.3508349 2.3570733 :EIG00606: 2.3577009 2.3592375 2.3614932 2.3617274 2.3631063 :EIG00611: 2.3684994 2.3732383 2.3798250 2.3812827 2.3886464 :EIG00616: 2.3923437 2.3996195 2.3997763 2.4005982 2.4025631 :EIG00621: 2.4066479 2.4125240 2.4135105 2.4152642 2.4171928 :EIG00626: 2.4186598 2.4233373 2.4234358 2.4367452 2.4367656 :EIG00631: 2.4403742 2.4419829 2.4460386 2.4468421 2.4599247 :EIG00636: 2.4629466 2.4638992 2.4642563 2.4729470 2.4754673 :EIG00641: 2.4770085 2.4796634 2.4816438 2.4861024 2.4889152 :EIG00646: 2.4889929 2.4957811 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984843 -6.2984843 -6.2984816 -6.2984816 -6.2984814 -6.2984814 -6.2984790 -6.2984790 -6.2981832 -6.2981832 -6.2981832 -6.2981832 -6.2981817 -6.2981817 -6.2981816 -6.2981816 -3.8135804 -3.8135804 -3.8135548 -3.8135548 -3.8135426 -3.8135426 -3.8135146 -3.8135146 -3.8135140 -3.8135140 -3.8135065 -3.8135065 -3.8135016 -3.8135016 -3.8134952 -3.8134952 -3.8134139 -3.8134139 -3.8134088 -3.8134088 -3.8133993 -3.8133993 -3.8133917 -3.8133917 -3.8133380 -3.8133380 -3.8133328 -3.8133328 -3.8133319 -3.8133319 -3.8133308 -3.8133308 -3.8045762 -3.8045762 -3.8045620 -3.8045620 -3.8045555 -3.8045555 -3.8045536 -3.8045536 -3.8045519 -3.8045519 -3.8045468 -3.8045468 -3.8045446 -3.8045446 -3.8045303 -3.8045303 -3.7062715 -3.7062714 -3.7061134 -3.7061133 -3.7059921 -3.7059920 -3.7059694 -3.7059693 -3.7052484 -3.7052484 -3.7051258 -3.7051258 -3.7051240 -3.7051239 -3.7049608 -3.7049608 -3.5869042 -3.5869042 -3.5868832 -3.5868832 -3.5868683 -3.5868683 -3.5868484 -3.5868484 -3.5868176 -3.5868176 -3.5868074 -3.5868074 -3.5868048 -3.5868048 -3.5868025 -3.5868025 -3.5828024 -3.5828024 -3.5827878 -3.5827878 -3.5827850 -3.5827850 -3.5827526 -3.5827526 -3.5827387 -3.5827387 -3.5827300 -3.5827300 -3.5827297 -3.5827297 -3.5827283 -3.5827283 -3.5816417 -3.5816417 -3.5816331 -3.5816331 -3.5816223 -3.5816223 -3.5816207 -3.5816207 -3.5815989 -3.5815989 -3.5815869 -3.5815869 -3.5815848 -3.5815848 -3.5815793 -3.5815793 -3.5740733 -3.5740733 -3.5740591 -3.5740591 -3.5740572 -3.5740572 -3.5740543 -3.5740543 -3.5740493 -3.5740493 -3.5740469 -3.5740469 -3.5740413 -3.5740413 -3.5740196 -3.5740196 -2.8441043 -2.8441043 -2.8440482 -2.8440482 -2.8440161 -2.8440161 -2.8439566 -2.8439566 -2.8415253 -2.8415253 -2.8414831 -2.8414831 -2.8414741 -2.8414741 -2.8414628 -2.8414628 -2.8387310 -2.8387310 -2.8386702 -2.8386702 -2.8386359 -2.8386359 -2.8386220 -2.8386220 -2.8383823 -2.8383823 -2.8383706 -2.8383706 -2.8383375 -2.8383375 -2.8383233 -2.8383232 -1.9415811 -1.9415811 -1.9413284 -1.9413284 -1.9409090 -1.9409090 -1.9405393 -1.9405393 -1.9377480 -1.9377480 -1.9373903 -1.9373903 -1.9370325 -1.9370325 -1.9369084 -1.9369084 -1.9367748 -1.9367748 -1.9367586 -1.9367586 -1.9366902 -1.9366902 -1.9365553 -1.9365553 -1.9358650 -1.9358650 -1.9358612 -1.9358612 -1.9358577 -1.9358577 -1.9358560 -1.9358560 -0.8936263 -0.8936263 -0.8928278 -0.8928278 -0.8917188 -0.8917188 -0.8909541 -0.8909541 -0.8347735 -0.8347735 -0.8347705 -0.8347705 -0.8346703 -0.8346703 -0.8346688 -0.8346688 -0.8044239 -0.8044239 -0.8044085 -0.8044085 -0.8043670 -0.8043670 -0.8043248 -0.8043248 -0.7981041 -0.7981041 -0.7980736 -0.7980736 -0.7980598 -0.7980598 -0.7980464 -0.7980464 -0.7487227 -0.7487227 -0.7477143 -0.7477143 -0.7435037 -0.7435037 -0.7423247 -0.7423247 -0.7423184 -0.7423184 -0.7403365 -0.7403365 -0.7403183 -0.7403183 -0.7360636 -0.7360636 -0.7260023 -0.7260023 -0.7245989 -0.7245989 -0.7245864 -0.7245864 -0.7238204 -0.7238204 -0.7225137 -0.7225137 -0.7224733 -0.7224733 -0.7207812 -0.7207812 -0.7205703 -0.7205703 -0.6760813 -0.6760813 -0.6760767 -0.6760767 -0.6743422 -0.6743422 -0.6742888 -0.6742888 -0.6639972 -0.6639972 -0.6636360 -0.6636360 -0.6628757 -0.6628757 -0.6615383 -0.6615383 -0.6594290 -0.6594290 -0.6589900 -0.6589900 -0.6573377 -0.6573377 -0.6569165 -0.6569165 -0.6552278 -0.6552278 -0.6551300 -0.6551300 -0.6546133 -0.6546133 -0.6544619 -0.6544619 -0.6110469 -0.6110469 -0.6110435 -0.6110435 -0.6109119 -0.6109119 -0.6109091 -0.6109091 -0.5946702 -0.5946702 -0.5945399 -0.5945399 -0.5940186 -0.5940186 -0.5936177 -0.5936177 -0.5924780 -0.5924780 -0.5917487 -0.5917487 -0.5916068 -0.5916068 -0.5902557 -0.5902557 -0.5852548 -0.5852548 -0.5847200 -0.5847200 -0.5844986 -0.5844986 -0.5835760 -0.5835760 -0.5823610 -0.5823610 -0.5814330 -0.5814330 -0.5796318 -0.5796318 -0.5786302 -0.5786302 -0.5779966 -0.5779966 -0.5774445 -0.5774445 -0.5759041 -0.5759041 -0.5751522 -0.5751522 -0.5725175 -0.5725175 -0.5724368 -0.5724368 -0.5716939 -0.5716939 -0.5715943 -0.5715943 -0.5646704 -0.5646704 -0.5593498 -0.5593498 -0.5573858 -0.5573858 -0.5572722 -0.5572722 -0.0346131 -0.0346131 -0.0346043 -0.0346043 -0.0346036 -0.0346036 -0.0345812 -0.0345812 -0.0313274 -0.0313274 -0.0313169 -0.0313169 -0.0313061 -0.0313061 -0.0313050 -0.0313050 0.0589362 0.0589362 0.0589438 0.0589438 0.0603108 0.0603108 0.0603124 0.0603124 0.1326856 0.1326856 0.1326870 0.1326870 0.1329517 0.1329517 0.1329694 0.1329694 0.1462070 0.1462070 0.1462664 0.1462664 0.1464279 0.1464279 0.1464838 0.1464838 0.1579753 0.1579754 0.1582954 0.1582954 0.1600678 0.1600678 0.1621848 0.1621848 0.1725445 0.1725445 0.1727909 0.1727909 0.1734203 0.1734204 0.1739029 0.1739029 0.1748315 0.1748315 0.1755178 0.1755178 0.1757877 0.1757878 0.1758209 0.1758210 0.2055840 0.2055840 0.2059026 0.2059026 0.2064600 0.2064601 0.2069528 0.2069528 0.2285033 0.2285033 0.2366025 0.2366025 0.2455068 0.2455068 0.2490430 0.2490430 0.2603181 0.2603181 0.2607587 0.2607587 0.2628653 0.2628653 0.2650105 0.2650105 0.2730919 0.2730919 0.2733814 0.2733814 0.2740486 0.2740486 0.2743213 0.2743213 0.3098280 0.3098280 0.3101598 0.3101598 0.3169281 0.3169281 0.3180834 0.3180834 0.3312769 0.3312769 0.3317312 0.3317312 0.3333483 0.3333483 0.3338458 0.3338458 0.3338702 0.3338702 0.3344218 0.3344219 0.3357262 0.3357262 0.3369764 0.3369764 0.3387907 0.3387908 0.3394454 0.3394454 0.3401286 0.3401287 0.3442237 0.3442237 0.3447690 0.3447690 0.3455699 0.3455700 0.3465308 0.3465308 0.3474668 0.3474668 0.3542149 0.3542149 0.3583184 0.3583184 0.3586503 0.3586503 0.3615431 0.3615431 0.3626422 0.3626422 0.3690975 0.3690976 0.3719754 0.3719754 0.3723747 0.3723747 0.3734339 0.3734340 0.3756708 0.3756708 0.3779324 0.3779325 0.3799264 0.3799264 0.3807434 0.3807434 0.3842351 0.3842351 0.3846846 0.3846846 0.3906064 0.3906065 0.3920628 0.3920628 0.3925294 0.3925294 0.3946911 0.3946911 0.3949637 0.3949637 0.3969513 0.3969513 0.3970289 0.3970289 0.3989451 0.3989451 0.3999087 0.3999087 0.4001348 0.4001348 0.4009868 0.4009868 0.4021249 0.4021249 0.4037275 0.4037275 0.4081519 0.4081519 0.4083280 0.4083280 0.4147544 0.4147544 0.4148674 0.4148674 0.4707045 0.4707045 0.4771053 0.4771053 0.4847955 0.4847955 0.4885443 0.4885443 0.4903231 0.4903231 0.4939152 0.4939152 0.4985069 0.4985069 0.5006866 0.5006866 0.5085372 0.5085372 0.5094042 0.5094042 0.5125306 0.5125306 0.5159733 0.5159733 0.5613689 0.5613689 0.5619891 0.5619891 0.5625824 0.5625824 0.5627730 0.5627730 0.5922642 0.5922642 0.5929265 0.5929265 0.5934520 0.5934520 0.5935184 0.5935184 0.6645229 0.6645229 0.6645684 0.6645684 0.6653055 0.6653055 0.6653268 0.6653268 0.6900398 0.6900398 0.6951851 0.6951851 0.6982168 0.6982168 0.6985180 0.6985180 0.7647698 0.7647698 0.7683196 0.7683196 0.7720468 0.7720468 0.7779787 0.7779787 0.7839756 0.7839756 0.7864720 0.7864720 0.7918142 0.7918142 0.7945332 0.7945332 0.7949885 0.7949885 0.7972024 0.7972024 0.8014863 0.8014863 0.8155680 0.8155680 0.8408021 0.8408021 0.8408523 0.8408523 0.8563027 0.8563027 0.8563795 0.8563795 0.8810591 0.8810591 0.8811511 0.8811511 0.8843746 0.8843746 0.8968522 0.8968522 0.9021272 0.9021272 0.9029148 0.9029148 0.9042198 0.9042198 0.9127332 0.9127332 0.9202580 0.9202580 0.9229145 0.9229145 0.9404452 0.9404452 0.9583036 0.9583036 0.9673995 0.9673995 0.9675725 0.9675726 0.9676343 0.9676344 0.9677853 0.9677853 0.9732255 0.9732255 0.9734559 0.9734559 0.9739408 0.9739408 0.9743968 0.9743968 0.9852834 0.9852834 1.0017102 1.0017102 1.0031898 1.0031898 1.0045654 1.0045654 1.0059156 1.0059156 1.0064998 1.0064998 1.0159046 1.0159046 1.0160249 1.0160249 1.0173403 1.0173403 1.0182411 1.0182411 1.0221737 1.0221737 1.0223467 1.0223467 1.0225875 1.0225875 1.0226534 1.0226534 1.0277288 1.0277288 1.0307252 1.0307252 1.0324209 1.0324209 1.0401042 1.0401042 1.0473292 1.0473292 1.0535715 1.0535715 1.0563170 1.0563170 1.0564903 1.0564903 1.0772457 1.0772457 1.0779093 1.0779093 1.0921038 1.0921038 1.1004677 1.1004677 1.1098867 1.1098867 1.1155721 1.1155721 1.1228963 1.1228963 1.1257726 1.1257726 1.1420475 1.1420475 1.1461022 1.1461022 1.1462494 1.1462494 1.1488818 1.1488818 1.1496333 1.1496333 1.1523923 1.1523923 1.1598423 1.1598423 1.1717196 1.1717196 1.1722206 1.1722206 1.1742998 1.1742998 1.1747592 1.1747592 1.1757924 1.1757924 1.1768117 1.1768117 1.1768510 1.1768511 1.1777542 1.1777542 1.1787469 1.1787469 1.1789276 1.1789276 1.1806584 1.1806584 1.1890475 1.1890475 1.1893737 1.1893737 1.1900411 1.1900411 1.1927877 1.1927877 1.1931402 1.1931402 1.1934397 1.1934397 1.1938572 1.1938572 1.1948890 1.1948890 1.2014079 1.2014079 1.2083379 1.2083379 1.2134932 1.2134932 1.2163835 1.2163835 1.2440766 1.2440766 1.2449899 1.2449899 1.2768962 1.2768962 1.2790553 1.2790553 1.2817479 1.2817479 1.2853854 1.2853855 1.2873741 1.2873741 1.2956684 1.2956684 1.2985904 1.2985904 1.3107156 1.3107156 1.3244630 1.3244630 1.3273759 1.3273759 1.3351786 1.3351786 1.3384854 1.3384854 1.3408063 1.3408063 1.3417523 1.3417523 1.3446852 1.3446852 1.3592586 1.3592586 1.3603440 1.3603440 1.3905588 1.3905588 1.4082151 1.4082151 1.4082283 1.4082283 1.4083719 1.4083719 1.4083887 1.4083887 1.4222005 1.4222005 1.4222958 1.4222958 1.4401046 1.4401046 1.4426331 1.4426331 1.4603817 1.4603817 1.4656075 1.4656075 1.4665600 1.4665600 1.4699819 1.4699820 1.4713429 1.4713429 1.4721222 1.4721222 1.4825738 1.4825738 1.4877694 1.4877694 1.4938590 1.4938590 1.4948268 1.4948268 1.4968150 1.4968150 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233817 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.044514.0399 1.0272 1.0271 1.0246 0.6742 1.2473 0.7314 1.2700 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0342 -6.1651 5.8421 -3.1102 0.2504 -0.3176 14.0005 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1335 0.1896 0.1317 0.2146 4.7941 0.4228 0.0394 0.2508 QXX QXY QYY QZZ UP TO R :VZZ001: -2.35781 -0.00425 -2.37273 4.73053 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233810 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044514.0399 1.0272 1.0271 1.0246 0.6741 1.2473 0.7314 1.2699 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0342 -6.1652 5.8421 -3.1102 0.2490 -0.3191 14.0005 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1335 0.1897 0.1318 0.2149 4.7955 0.4228 0.0394 0.2506 QXX QXY QYY QZZ UP TO R :VZZ002: -2.36785 0.00421 -2.37498 4.74283 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537785 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9182 -1.9332 5.2491 -0.6200 0.0094 -0.4853 0.0015 -0.6103 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0337 0.2961 0.1589 0.2964 0.1512 0.2813 0.0127 0.2844 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20270 3.28182 3.18455 -6.38725 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538030 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9182 -1.9329 5.2491 -0.6197 0.0094 -0.4845 0.0015 -0.6130 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0336 0.2964 0.1589 0.2954 0.1516 0.2815 0.0127 0.2840 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18465 3.31093 3.21208 -6.39673 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537869 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9182 -1.9333 5.2491 -0.6200 0.0093 -0.4903 0.0015 -0.6116 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0338 0.2956 0.1590 0.2965 0.1514 0.2811 0.0127 0.2843 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20485 -3.28089 3.18333 -6.38818 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538116 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9182 -1.9329 5.2492 -0.6197 0.0094 -0.4841 0.0015 -0.6136 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0336 0.2965 0.1589 0.2955 0.1516 0.2819 0.0127 0.2838 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18721 -3.31030 3.21013 -6.39734 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568887 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6680 -0.7120 0.1287 -0.1628 0.0028 -1.1862 0.0007 -1.5951 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0293 0.2173 3.7243 0.2574 0.0113 0.3792 0.0027 0.3916 QXX QXY QYY QZZ UP TO R :VZZ007: -3.81007 0.07766 -3.80970 7.61978 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568951 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6680 -0.7117 0.1226 -0.1699 0.0028 -1.1887 0.0007 -1.6003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0293 0.2163 3.7305 0.2569 0.0113 0.3792 0.0027 0.3911 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82942 0.04525 -3.83729 7.66672 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568907 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6679 -0.7120 0.1243 -0.1676 0.0028 -1.1917 0.0007 -1.5992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0294 0.2171 3.7287 0.2574 0.0113 0.3790 0.0027 0.3914 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80726 -0.04703 -3.80966 7.61692 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.569011 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6680 -0.7118 0.1241 -0.1680 0.0028 -1.1862 0.0007 -1.5968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0293 0.2171 3.7291 0.2570 0.0113 0.3794 0.0027 0.3913 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82891 -0.07864 -3.83718 7.66609 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697148 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9511 0.0381 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6577 -0.8115 0.2607 -0.1484 0.0065 -1.6034 0.0019 -2.0557 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0367 0.2558 3.6905 0.2767 0.0316 0.4207 0.0078 0.3957 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13095 -8.36073 3.13006 -6.26102 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697115 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0381 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6577 -0.8115 0.2626 -0.1476 0.0065 -1.6040 0.0019 -2.0546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0367 0.2556 3.6885 0.2769 0.0316 0.4207 0.0078 0.3958 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13036 -8.36124 3.13013 -6.26049 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.021010 :SUM : SUM OF EIGENVALUES = -766.018441070 :XSUM : SUM OF EIGENVALUES = -766.591644558 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1233792388 Phidc= 93.8219616139 Eimp-TrlogGimp= -42.9377611379 Tr(Sigma*G)/2-Phidc= -50.6985823751 = 17.5242514169 sum_i Sigma_oo(i)*n(i)/2= 43.3633048826 *n/2= 44.0793470175 :EORB -29.8102192147 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 24.227492039 0.000000000 0.000000000 24.227492039 :1S 001: 1S -5586.651599767 Ry :2S 001: 2S -975.843094795 Ry :2PP001: 2P* -934.623583345 Ry :2P 001: 2P -814.978905501 Ry :3S 001: 3S -227.562408974 Ry :3PP001: 3P* -209.124741465 Ry :3P 001: 3P -182.925298716 Ry :3DD001: 3D* -152.197076202 Ry :3D 001: 3D -146.536357235 Ry :4S 001: 4S -47.857803398 Ry :4PP001: 4P* -40.081611682 Ry :4P 001: 4P -33.885131379 Ry :4DD001: 4D* -21.153602174 Ry :4D 001: 4D -20.003445700 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 23.928166851 0.000000000 0.000000000 -23.928166851 :1S 002: 1S -5586.651596383 Ry :2S 002: 2S -975.843091861 Ry :2PP002: 2P* -934.623580301 Ry :2P 002: 2P -814.978902531 Ry :3S 002: 3S -227.562407643 Ry :3PP002: 3P* -209.124739978 Ry :3P 002: 3P -182.925297499 Ry :3DD002: 3D* -152.197074553 Ry :3D 002: 3D -146.536355662 Ry :4S 002: 4S -47.857806265 Ry :4PP002: 4P* -40.081614557 Ry :4P 002: 4P -33.885134643 Ry :4DD002: 4D* -21.153605405 Ry :4D 002: 4D -20.003449027 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.985358636 0.000000000 0.000000000 94.985358636 :1S 003: 1S -1169.832107674 Ry :2S 003: 2S -157.442743274 Ry :2PP003: 2P* -143.181010010 Ry :2P 003: 2P -138.152999649 Ry :3S 003: 3S -23.441586785 Ry :3PP003: 3P* -18.262808183 Ry :3P 003: 3P -17.492044609 Ry :3DD003: 3D* -8.405201286 Ry :3D 003: 3D -8.270707000 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.852106589 0.000000000 0.000000000 86.852106589 :1S 004: 1S -1169.831769907 Ry :2S 004: 2S -157.442393630 Ry :2PP004: 2P* -143.180661208 Ry :2P 004: 2P -138.152650665 Ry :3S 004: 3S -23.441240472 Ry :3PP004: 3P* -18.262461681 Ry :3P 004: 3P -17.491698112 Ry :3DD004: 3D* -8.404853603 Ry :3D 004: 3D -8.270359319 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.936042187 0.000000000 0.000000000 94.936042187 :1S 005: 1S -1169.832136042 Ry :2S 005: 2S -157.442770917 Ry :2PP005: 2P* -143.181037728 Ry :2P 005: 2P -138.153027354 Ry :3S 005: 3S -23.441614639 Ry :3PP005: 3P* -18.262836029 Ry :3P 005: 3P -17.492072456 Ry :3DD005: 3D* -8.405229046 Ry :3D 005: 3D -8.270734760 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 87.362917781 0.000000000 0.000000000 87.362917781 :1S 006: 1S -1169.831809907 Ry :2S 006: 2S -157.442431693 Ry :2PP006: 2P* -143.180699594 Ry :2P 006: 2P -138.152688995 Ry :3S 006: 3S -23.441275124 Ry :3PP006: 3P* -18.262496347 Ry :3P 006: 3P -17.491732677 Ry :3DD006: 3D* -8.404888214 Ry :3D 006: 3D -8.270393894 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.723905830 0.000000000 0.000000000 265.723905830 :1S 007: 1S -36.591511381 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.568693931 0.000000000 0.000000000 266.568693931 :1S 008: 1S -36.591316180 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.753692501 0.000000000 0.000000000 265.753692501 :1S 009: 1S -36.591562843 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.530406993 0.000000000 0.000000000 266.530406993 :1S 010: 1S -36.591343646 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.561245079 -179.992361501 -180.002613523 -1.799005921 :1S 011: 1S -36.638266354 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.649756767 -180.065387047 -180.054517442 1.823666002 :1S 012: 1S -36.638229099 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.768981 0.000000 5496469.197290 5504166.966271 :RTO002: 2 7697.765295 0.000000 5496469.193070 5504166.958364 :RTO003: 3 163.938150 0.000000 72195.838793 72359.776943 :RTO004: 4 163.917642 0.000000 72195.839215 72359.756857 :RTO005: 5 163.938290 0.000000 72195.838807 72359.777098 :RTO006: 6 163.917645 0.000000 72195.839414 72359.757059 :RTO007: 7 15.118813 0.000000 304.084515 319.203328 :RTO008: 8 15.117639 0.000000 304.084672 319.202310 :RTO009: 9 15.118840 0.000000 304.084588 319.203429 :RTO010: 10 15.117773 0.000000 304.084614 319.202387 :RTO011: 11 14.964728 0.000000 304.065568 319.030297 :RTO012: 12 14.964644 0.000000 304.065529 319.030173 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2860073 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2338035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2337961 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376124 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378573 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376956 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379433 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688869 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689507 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5689068 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5690106 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971483 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01796 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2721493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335412 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376498 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379190 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376410 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379005 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688602 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689570 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688623 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689317 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970330 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970416 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005034 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000237 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000467 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000518 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000451 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000331 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000309 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000840 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000680 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001186 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000869 :DIS : CHARGE DISTANCE ( 0.0005581 for atom 1 spin 1) 0.0001326 :BIG check (qbig,qrms,qtot) 0.186D-03 0.150D-03 0.133D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.46189 DISTAN 5.592E-03 % :CHARG: CLM CHARGE /ATOM 70.45961 DISTAN 3.731E-04 % Step History 1 1.8686E-02 1.1949E+00 9.5946E-01 1.0000E+00 2 1.7226E-02 6.3706E-01 7.2898E-01 9.3891E-01 3 2.0009E-02 6.1646E-01 6.0485E-01 1.0000E+00 4 2.7087E-02 1.0568E+00 8.2785E-01 1.0000E+00 5 3.0173E-02 1.2348E+00 3.8905E-01 1.0000E+00 6 2.8297E-02 5.9649E-01 1.9216E-01 1.0000E+00 7 3.3982E-02 7.8353E-01 3.1897E-01 1.0000E+00 8 4.2034E-02 7.8353E-01 4.0872E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 3 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.261302E+00 0.000000E+00 6.884007E-01 4.115773E+00 5.621778E+00 0.000000E+00 2 2.726336E-01 0.000000E+00 4.528220E-01 2.266597E+00 3.036304E+00 0.000000E+00 3 2.534767E-02 0.000000E+00 8.313700E-01 1.172058E+00 1.454994E+00 0.000000E+00 4 6.816558E-03 0.000000E+00 3.727647E-01 4.339885E-01 4.412902E-01 0.000000E+00 5 2.241108E-04 0.000000E+00 1.956305E-01 7.769846E-03 7.971069E-03 0.000000E+00 6 1.599517E-05 0.000000E+00 1.117795E-02 2.283821E-03 5.851507E-04 0.000000E+00 7 5.991125E-05 2.046426E-05 9.446303E-03 5.677684E-04 1.128879E-03 0.000000E+00 8 5.991125E-05 -2.046426E-05 4.847187E-03 9.621777E-04 2.407586E-03 0.000000E+00 :INFO : / 0.197D+01 0.182D+01 :INFO : Ratio Explained 1.851E-05 Expected diagonalization 5.6907E+00 2.5000E-04 :INFO : Singular value 5.623E+00 Weight 1.000E+00 Projections -6.384E-03 -5.179E-04 :INFO : Singular value 3.037E+00 Weight 1.000E+00 Projections 2.682E-02 -1.249E-03 :INFO : Singular value 1.455E+00 Weight 1.000E+00 Projections -1.542E-02 7.442E-04 :INFO : Singular value 4.410E-01 Weight 1.000E+00 Projections 4.793E-03 -4.084E-03 :INFO : Singular value 7.974E-03 Weight 9.990E-01 Projections -3.037E-03 -5.044E-03 :INFO : Singular value 2.408E-03 Weight 9.893E-01 Projections -1.269E-02 1.244E-02 :INFO : Singular value 1.128E-03 Weight 9.532E-01 Projections -2.854E-03 3.141E-02 :INFO : Singular value 5.851E-04 Weight 8.456E-01 Projections 1.412E-03 3.948E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 37.08 4.338E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 42.13 7.767E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.98 :INFO : Bounds 0.481D-01 0.200D+00 0.405D+00 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 6.54 RED 0.939 PRED 0.409 NEXT 0.371 COND 2.76E-01 :INFOA : Angle MSEC to MSR1 Full 10.95 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.104E-04 |PRATT|= 2.729E-03 ANGLE= 67.7 DEGREES :DIRQ : |MSR1|= 4.273E-04 |PRATT|= 3.154E-03 ANGLE= 50.6 DEGREES :DIR : |MSR1|= 5.282E-04 |PRATT|= 4.171E-03 ANGLE= 57.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.048 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2717729 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335385 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376507 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379084 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376473 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379111 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688674 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689449 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689580 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970523 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970531 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.26677547 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.937 0.000 0.000 -6.937 partial forces :FOR002: 2.ATOM 6.772 0.000 0.000 6.772 partial forces :FOR003: 3.ATOM 2.688 0.000 0.000 2.688 partial forces :FOR004: 4.ATOM 2.523 0.000 0.000 2.523 partial forces :FOR005: 5.ATOM 2.764 0.000 0.000 2.764 partial forces :FOR006: 6.ATOM 2.331 0.000 0.000 2.331 partial forces :FOR007: 7.ATOM 83.244 0.000 0.000 -83.244 partial forces :FOR008: 8.ATOM 83.727 0.000 0.000 -83.727 partial forces :FOR009: 9.ATOM 83.057 0.000 0.000 -83.057 partial forces :FOR010: 10.ATOM 83.864 0.000 0.000 -83.864 partial forces :FOR011: 11.ATOM 84.515 59.840 59.676 0.820 partial forces :FOR012: 12.ATOM 84.815 59.888 60.052 -0.889 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.937 partial forces :FCA002: 2.ATOM 0.000 0.000 6.772 partial forces :FCA003: 3.ATOM 0.000 0.000 2.688 partial forces :FCA004: 4.ATOM 0.000 0.000 2.523 partial forces :FCA005: 5.ATOM 0.000 0.000 2.764 partial forces :FCA006: 6.ATOM 0.000 0.000 2.331 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.244 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.727 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.057 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.864 partial forces :FCA011: 11.ATOM 59.840 59.676 0.820 partial forces :FCA012: 12.ATOM 59.888 60.052 -0.889 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.936709733 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.772498698 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.687541116 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.522575411 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.764404129 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.331231520 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.244077226 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.726555654 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.056571677 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.863804483 partial forces :FGL011: 11.ATOM 59.840210062 59.676243039 0.819673089 partial forces :FGL012: 12.ATOM 59.887979069 60.052134015 -0.889150657 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE093: 93. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.54045 *10**21 V / m**2 V20 TOT/SRF= 3.93214 -0.07041 V22 TOT/SRF= 0.01069 0.00003 V22M TOT/SRF= -0.00064 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25954 -0.00064 0.00000 -2.25952 0.00000 0.00000 -0.00064 -2.28091 0.00000 0.00000 -2.28093 0.00000 0.00000 0.00000 4.54045 0.00000 0.00000 4.54045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0299 0.0000 -0.0299 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.7 :ETA001: ASYMM. ETA = 0.00472 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10467E+00 :EFG002: EFG = 4.50166 *10**21 V / m**2 V20 TOT/SRF= 3.89855 -0.07060 V22 TOT/SRF= 0.00011 0.00002 V22M TOT/SRF= 0.00074 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25072 0.00074 0.00000 -2.25008 0.00000 0.00000 0.00074 -2.25093 0.00000 0.00000 -2.25157 0.00000 0.00000 0.00000 4.50166 0.00000 0.00000 4.50166 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8665 0.0000 0.8665 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 40.9 :ETA002: ASYMM. ETA = 0.00033 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23909E+00 :EFG003: EFG = 6.51049 *10**21 V / m**2 V20 TOT/SRF= -5.55531 -0.03579 V22 TOT/SRF= 0.00745 0.00009 V22M TOT/SRF= 3.30312 0.02738 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21481 3.30312 0.00000 6.51049 0.00000 0.00000 3.30312 3.19991 0.00000 0.00000 -0.09577 0.00000 0.00000 0.00000 -6.41472 0.00000 0.00000 -6.41472 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9977 0.0000 0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97058 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23940E+00 :EFG004: EFG = 6.54269 *10**21 V / m**2 V20 TOT/SRF= -5.56257 -0.03583 V22 TOT/SRF= -0.01181 -0.00010 V22M TOT/SRF= 3.33112 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19974 3.33112 0.00000 -0.11959 0.00000 0.00000 3.33112 3.22337 0.00000 0.00000 6.54269 0.00000 0.00000 0.00000 -6.42310 0.00000 0.00000 -6.42310 MAIN DIRECTIONS OF THE EFG 1.0000 0.9965 0.0000 -0.9965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96344 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23912E+00 :EFG005: EFG = 6.50795 *10**21 V / m**2 V20 TOT/SRF= -5.55479 -0.03579 V22 TOT/SRF= 0.01243 0.00009 V22M TOT/SRF= -3.30087 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21949 -3.30087 0.00000 6.50795 0.00000 0.00000 -3.30087 3.19463 0.00000 0.00000 -0.09383 0.00000 0.00000 0.00000 -6.41412 0.00000 0.00000 -6.41412 MAIN DIRECTIONS OF THE EFG 1.0000 0.9962 0.0000 -0.9962 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97116 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23943E+00 :EFG006: EFG = 6.54400 *10**21 V / m**2 V20 TOT/SRF= -5.56427 -0.03583 V22 TOT/SRF= -0.01340 -0.00007 V22M TOT/SRF= -3.33144 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19913 -3.33144 0.00000 -0.11894 0.00000 0.00000 -3.33144 3.22594 0.00000 0.00000 6.54400 0.00000 0.00000 0.00000 -6.42507 0.00000 0.00000 -6.42507 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9960 0.0000 0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68765E+00 :EFG007: EFG = 8.24614 *10**21 V / m**2 V20 TOT/SRF= 7.14137 0.51747 V22 TOT/SRF= -0.00031 0.00012 V22M TOT/SRF= 0.07793 0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12339 0.07793 0.00000 -4.20100 0.00000 0.00000 0.07793 -4.12276 0.00000 0.00000 -4.04514 0.00000 0.00000 0.00000 8.24614 0.00000 0.00000 8.24614 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68789E+00 :EFG008: EFG = 8.29620 *10**21 V / m**2 V20 TOT/SRF= 7.18472 0.51784 V22 TOT/SRF= 0.00422 -0.00009 V22M TOT/SRF= 0.04570 0.00077 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14388 0.04570 0.00000 -4.10221 0.00000 0.00000 0.04570 -4.15232 0.00000 0.00000 -4.19399 0.00000 0.00000 0.00000 8.29620 0.00000 0.00000 8.29620 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9120 0.0000 0.9120 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.4 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68770E+00 :EFG009: EFG = 8.24691 *10**21 V / m**2 V20 TOT/SRF= 7.14203 0.51742 V22 TOT/SRF= 0.00144 0.00014 V22M TOT/SRF= -0.04740 -0.00081 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12201 -0.04740 0.00000 -4.07603 0.00000 0.00000 -0.04740 -4.12490 0.00000 0.00000 -4.17088 0.00000 0.00000 0.00000 8.24691 0.00000 0.00000 8.24691 MAIN DIRECTIONS OF THE EFG 1.0000 0.9700 0.0000 -0.9700 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.1 :ETA009: ASYMM. ETA = 0.01150 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68791E+00 :EFG010: EFG = 8.29290 *10**21 V / m**2 V20 TOT/SRF= 7.18186 0.51787 V22 TOT/SRF= 0.00379 -0.00006 V22M TOT/SRF= -0.07896 -0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14267 -0.07896 0.00000 -4.06740 0.00000 0.00000 -0.07896 -4.15024 0.00000 0.00000 -4.22551 0.00000 0.00000 0.00000 8.29290 0.00000 0.00000 8.29290 MAIN DIRECTIONS OF THE EFG 1.0000 0.9532 0.0000 -0.9532 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01907 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55255E+00 :EFG011: EFG = 12.75426 *10**21 V / m**2 V20 TOT/SRF= -5.94712 -0.47973 V22 TOT/SRF= -0.00038 0.00001 V22M TOT/SRF= -9.32066 -0.87277 V21 TOT/SRF= -0.07640 -0.00080 V21M TOT/SRF= -0.11414 -0.00142 3.43319 -9.32066 -0.07640 12.75426 0.00000 0.00000 -9.32066 3.43395 -0.11414 0.00000 -5.86890 0.00000 -0.07640 -0.11414 -6.86714 0.00000 0.00000 -6.88536 MAIN DIRECTIONS OF THE EFG -0.9999 1.0000 0.0945 1.0000 0.9996 0.0964 -0.0019 -0.1908 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07970 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55255E+00 :EFG012: EFG = 12.75395 *10**21 V / m**2 V20 TOT/SRF= -5.94676 -0.47971 V22 TOT/SRF= 0.00098 -0.00001 V22M TOT/SRF= -9.32054 -0.87279 V21 TOT/SRF= 0.07388 0.00076 V21M TOT/SRF= 0.11656 0.00147 3.43434 -9.32054 0.07388 12.75395 0.00000 0.00000 -9.32054 3.43239 0.11656 0.00000 -5.86900 0.00000 0.07388 0.11656 -6.86673 0.00000 0.00000 -6.88495 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0943 -0.9999 0.9997 -0.0965 -0.0022 0.1908 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07966 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.301914880 0.000000000 0.000000000 -30.301914880 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.507860867 0.000000000 0.000000000 31.507860867 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 92.003832692 0.000000000 0.000000000 -92.003832692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.396405421 0.000000000 0.000000000 -84.396405421 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.752380528 0.000000000 0.000000000 -91.752380528 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.230527116 0.000000000 0.000000000 -84.230527116 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.935574811 0.000000000 0.000000000 -348.935574811 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.343657624 0.000000000 0.000000000 -350.343657624 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.943105015 0.000000000 0.000000000 -348.943105015 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.427233950 0.000000000 0.000000000 -350.427233950 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.163589411 239.862504263 239.773539078 2.563081867 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.378480135 239.925147676 240.012760340 -2.747938342 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254814E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254814E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254873E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254873E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534427E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534427E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540604E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540604E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534573E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534573E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540500E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540500E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8239268E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8239268E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8215636E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8215636E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8238511E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8238511E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8217462E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8217462E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1445282E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1445282E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1445320E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1445320E-02 :DEN : DENSITY INTEGRAL = -154607.55464925 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62167 0.62167 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16705 0.62167 -0.45461 v5,v5c,v5x 0.16705 0.62167 -0.45461 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06892 0.52203 -0.59095 v5,v5c,v5x -0.06892 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 155 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 137 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 154 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9934 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 174 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 176 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 166 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 169 LOCAL ORBITAL :E1_0006: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 177 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 190 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 187 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 198 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984745 -6.2984718 -6.2984716 -6.2984692 -6.2981734 :EIG00006: -6.2981733 -6.2981719 -6.2981718 -3.6853398 -3.6853275 :EIG00011: -3.6853265 -3.6853211 -3.6853122 -3.6853108 -3.6852938 :EIG00016: -3.6852906 -3.6852467 -3.6852442 -3.6852431 -3.6852403 :EIG00021: -3.6852324 -3.6852274 -3.6852260 -3.6852256 -3.6851814 :EIG00026: -3.6851466 -3.6851310 -3.6851274 -3.6851203 -3.6851057 :EIG00031: -3.6851041 -3.6850885 -3.6785368 -3.6785315 -3.6785284 :EIG00036: -3.6785171 -3.6784929 -3.6784845 -3.6784834 -3.6784812 :EIG00041: -3.6771921 -3.6771792 -3.6771744 -3.6771715 -3.6771702 :EIG00046: -3.6771637 -3.6771610 -3.6771595 -3.6771574 -3.6771569 :EIG00051: -3.6771542 -3.6771531 -3.6771438 -3.6771388 -3.6771357 :EIG00056: -3.6771350 -3.6682116 -3.6682098 -3.6682085 -3.6682021 :EIG00061: -3.6682014 -3.6681873 -3.6681679 -3.6681466 -3.1244225 :EIG00066: -3.1244200 -3.1244158 -3.1244114 -3.1243974 -3.1243929 :EIG00071: -3.1243856 -3.1243801 -3.1230893 -3.1230851 -3.1230587 :EIG00076: -3.1230572 -3.1230470 -3.1230405 -3.1230397 -3.1230290 :EIG00081: -3.1184878 -3.1184621 -3.1184561 -3.1184238 -3.1183918 :EIG00086: -3.1183915 -3.1183753 -3.1183726 -1.9415795 -1.9413278 :EIG00091: -1.9409101 -1.9405424 -1.9377464 -1.9373901 -1.9370318 :EIG00096: -1.9369065 -1.9367735 -1.9367577 -1.9366912 -1.9365585 :EIG00101: -1.9358634 -1.9358597 -1.9358562 -1.9358545 -0.8931978 :EIG00106: -0.8923983 -0.8912841 -0.8905128 -0.8341060 -0.8341023 :EIG00111: -0.8340078 -0.8340048 -0.8016383 -0.8015978 -0.8015787 :EIG00116: -0.8014693 -0.8005950 -0.8005786 -0.8004758 -0.8004737 :EIG00121: -0.7471483 -0.7459534 -0.7415856 -0.7413394 -0.7413318 :EIG00126: -0.7392437 -0.7392424 -0.7339974 -0.7250824 -0.7229413 :EIG00131: -0.7229391 -0.7220332 -0.7205081 -0.7205070 -0.7196726 :EIG00136: -0.7195528 -0.6442041 -0.6442025 -0.6416803 -0.6416607 :EIG00141: -0.6372471 -0.6372095 -0.6322293 -0.6322141 -0.6277922 :EIG00146: -0.6277871 -0.6258196 -0.6258086 -0.6236655 -0.6236447 :EIG00151: -0.6223579 -0.6223142 -0.6200560 -0.6199378 -0.6176795 :EIG00156: -0.6174849 -0.6144500 -0.6141955 -0.6140999 -0.6119018 :EIG00161: -0.6090577 -0.6078680 -0.6042379 -0.6023580 -0.6017067 :EIG00166: -0.6013996 -0.6013385 -0.6011060 -0.6002899 -0.5980781 :EIG00171: -0.5979810 -0.5969799 -0.5964634 -0.5960754 -0.5960543 :EIG00176: -0.5947832 -0.5920112 -0.5919782 -0.5896677 -0.5896219 :EIG00181: -0.5799839 -0.5748049 -0.5740318 -0.5731593 -0.0333275 :EIG00186: -0.0333196 -0.0333179 -0.0332916 -0.0286602 -0.0286476 :EIG00191: -0.0286389 -0.0286339 0.0583874 0.0583945 0.0597073 :EIG00196: 0.0597076 0.1404175 0.1404367 0.1412945 0.1413586 :EIG00201: 0.1431585 0.1432133 0.1441950 0.1442056 0.1613194 :EIG00206: 0.1617562 0.1638430 0.1663373 0.1693353 0.1693369 :EIG00211: 0.1726967 0.1726970 0.1871857 0.1873861 0.1879399 :EIG00216: 0.1885402 0.1917545 0.1921052 0.1926035 0.1929810 :EIG00221: 0.2249147 0.2340626 0.2448049 0.2496190 0.2687127 :EIG00226: 0.2687900 0.2692668 0.2693020 0.2697252 0.2701742 :EIG00231: 0.2706937 0.2724134 0.3100099 0.3103102 0.3173750 :EIG00236: 0.3184584 0.3318056 0.3318578 0.3333470 0.3341386 :EIG00241: 0.3355884 0.3356832 0.3364986 0.3377990 0.3378826 :EIG00246: 0.3385315 0.3394066 0.3436006 0.3445625 0.3461089 :EIG00251: 0.3468686 0.3474482 0.3539413 0.3600921 0.3602180 :EIG00256: 0.3630668 0.3643118 0.3685850 0.3718397 0.3723134 :EIG00261: 0.3734576 0.3756305 0.3794676 0.3814588 0.3815985 :EIG00266: 0.3844474 0.3861402 0.3906809 0.3927484 0.3935297 :EIG00271: 0.3953759 0.3957989 0.3961196 0.3977621 0.3989649 :EIG00276: 0.3994420 0.3996296 0.3997968 0.4021437 0.4027094 :EIG00281: 0.4081857 0.4082872 0.4147978 0.4148127 0.4812113 :EIG00286: 0.4812466 0.4874184 0.4876021 0.4960325 0.4962301 :EIG00291: 0.5010806 0.5012782 0.5017439 0.5017593 0.5021568 :EIG00296: 0.5022255 0.5773947 0.5776879 0.5780512 0.5784423 :EIG00301: 0.5792896 0.5801842 0.5803512 0.5805303 0.6606036 :EIG00306: 0.6606181 0.6614057 0.6615362 0.6855882 0.6904193 :EIG00311: 0.6931675 0.6933332 0.7647682 0.7679537 0.7720307 :EIG00316: 0.7778166 0.7834792 0.7836837 0.7874586 0.7901547 :EIG00321: 0.7908684 0.7971461 0.8000691 0.8155270 0.8407469 :EIG00326: 0.8407804 0.8561720 0.8562345 0.8808907 0.8809635 :EIG00331: 0.8843841 0.8969206 0.9019308 0.9027067 0.9042122 :EIG00336: 0.9127636 0.9202490 0.9229295 0.9404335 0.9582856 :EIG00341: 0.9674222 0.9675832 0.9675982 0.9677962 0.9693592 :EIG00346: 0.9695546 0.9700252 0.9704901 0.9852641 1.0017445 :EIG00351: 1.0031784 1.0046700 1.0060763 1.0065280 1.0159653 :EIG00356: 1.0165683 1.0170475 1.0170730 1.0220558 1.0222939 :EIG00361: 1.0223074 1.0223816 1.0275887 1.0306409 1.0321994 :EIG00366: 1.0398977 1.0470399 1.0534109 1.0561956 1.0563257 :EIG00371: 1.0772465 1.0778174 1.0921131 1.1004765 1.1099201 :EIG00376: 1.1156534 1.1237281 1.1249751 1.1419251 1.1463136 :EIG00381: 1.1463763 1.1487000 1.1494082 1.1519444 1.1596169 :EIG00386: 1.1716806 1.1722466 1.1742421 1.1750717 1.1755578 :EIG00391: 1.1766525 1.1769445 1.1776119 1.1785933 1.1788296 :EIG00396: 1.1806101 1.1892221 1.1894105 1.1900331 1.1929723 :EIG00401: 1.1930140 1.1933995 1.1937972 1.1946808 1.2014083 :EIG00406: 1.2080574 1.2136328 1.2160325 1.2441319 1.2448559 :EIG00411: 1.2769030 1.2790466 1.2817694 1.2853745 1.2874019 :EIG00416: 1.2956484 1.2985685 1.3106999 1.3244899 1.3274432 :EIG00421: 1.3351366 1.3385180 1.3407835 1.3417332 1.3446650 :EIG00426: 1.3592808 1.3603452 1.3905419 1.4081682 1.4082240 :EIG00431: 1.4083315 1.4083364 1.4231629 1.4232816 1.4416157 :EIG00436: 1.4432744 1.4617352 1.4654186 1.4661008 1.4715780 :EIG00441: 1.4720403 1.4734875 1.4875418 1.4931514 1.4951300 :EIG00446: 1.4979934 1.4997819 1.5147345 1.5293016 1.5357714 :EIG00451: 1.5384430 1.5442122 1.5583226 1.5607375 1.5622430 :EIG00456: 1.5630279 1.5632096 1.5677001 1.5692592 1.5699730 :EIG00461: 1.5726765 1.5732911 1.5751017 1.5752062 1.5948393 :EIG00466: 1.5969382 1.6148304 1.6198053 1.6238502 1.6362290 :EIG00471: 1.6505698 1.6509093 1.6606203 1.6711895 1.6771355 :EIG00476: 1.6826628 1.6831759 1.6860845 1.6877812 1.7016002 :EIG00481: 1.7133808 1.7190941 1.7274705 1.7491787 1.7717105 :EIG00486: 1.7745240 1.8005972 1.8008884 1.8044267 1.8056206 :EIG00491: 1.8213632 1.8229428 1.8286196 1.8318788 1.8320345 :EIG00496: 1.8515399 1.8568183 1.8579743 1.8690398 1.8794948 :EIG00501: 1.8950684 1.9016396 1.9023792 1.9076957 1.9112169 :EIG00506: 1.9114469 1.9257786 1.9407356 1.9440983 1.9470054 :EIG00511: 1.9487447 1.9499839 1.9606634 1.9617356 1.9725529 :EIG00516: 1.9787580 1.9801233 1.9824912 1.9866905 1.9964419 :EIG00521: 2.0051128 2.0113807 2.0120332 2.0122306 2.0187635 :EIG00526: 2.0189834 2.0231440 2.0277023 2.0297104 2.0308419 :EIG00531: 2.0336396 2.0361327 2.0399899 2.0410361 2.0412016 :EIG00536: 2.0442999 2.0476745 2.0506267 2.0555028 2.0589165 :EIG00541: 2.0606340 2.0697572 2.0775044 2.0783785 2.0852429 :EIG00546: 2.0868186 2.0899038 2.0931703 2.0973735 2.0993032 :EIG00551: 2.1021398 2.1032072 2.1035801 2.1106830 2.1111701 :EIG00556: 2.1148829 2.1155809 2.1164075 2.1165696 2.1264994 :EIG00561: 2.1276949 2.1292688 2.1299258 2.1414343 2.1426968 :EIG00566: 2.1448550 2.1486830 2.1554537 2.1646431 2.1708494 :EIG00571: 2.1737101 2.1817071 2.1956791 2.1972360 2.2056457 :EIG00576: 2.2272002 2.2536525 2.2556477 2.2621886 2.2649464 :EIG00581: 2.2652237 2.2715578 2.2730257 2.2765436 2.2785091 :EIG00586: 2.2786861 2.2797168 2.2951278 2.2960669 2.2981224 :EIG00591: 2.2982670 2.3056900 2.3073664 2.3120478 2.3130788 :EIG00596: 2.3167576 2.3172454 2.3178632 2.3322201 2.3348112 :EIG00601: 2.3431149 2.3484474 2.3493518 2.3508354 2.3570738 :EIG00606: 2.3577022 2.3592379 2.3614945 2.3617301 2.3631067 :EIG00611: 2.3685000 2.3732396 2.3798259 2.3812835 2.3886473 :EIG00616: 2.3923448 2.3996197 2.3997774 2.4005988 2.4025628 :EIG00621: 2.4066489 2.4125250 2.4135113 2.4152641 2.4171934 :EIG00626: 2.4186604 2.4233382 2.4234361 2.4367458 2.4367663 :EIG00631: 2.4403746 2.4419837 2.4460389 2.4468426 2.4599252 :EIG00636: 2.4629471 2.4639005 2.4642569 2.4729475 2.4754677 :EIG00641: 2.4770088 2.4796641 2.4816446 2.4861035 2.4889158 :EIG00646: 2.4889935 2.4957822 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984745 -6.2984745 -6.2984718 -6.2984718 -6.2984716 -6.2984716 -6.2984692 -6.2984692 -6.2981734 -6.2981734 -6.2981733 -6.2981733 -6.2981719 -6.2981719 -6.2981718 -6.2981718 -3.8135396 -3.8135396 -3.8135138 -3.8135138 -3.8135014 -3.8135014 -3.8134746 -3.8134746 -3.8134741 -3.8134741 -3.8134639 -3.8134639 -3.8134613 -3.8134613 -3.8134568 -3.8134568 -3.8133709 -3.8133709 -3.8133658 -3.8133658 -3.8133562 -3.8133562 -3.8133486 -3.8133486 -3.8132955 -3.8132955 -3.8132902 -3.8132902 -3.8132894 -3.8132894 -3.8132884 -3.8132884 -3.8045341 -3.8045341 -3.8045201 -3.8045201 -3.8045139 -3.8045139 -3.8045114 -3.8045114 -3.8045093 -3.8045093 -3.8045047 -3.8045047 -3.8045025 -3.8045025 -3.8044881 -3.8044881 -3.7062644 -3.7062644 -3.7061063 -3.7061063 -3.7059849 -3.7059849 -3.7059623 -3.7059622 -3.7052414 -3.7052413 -3.7051189 -3.7051188 -3.7051169 -3.7051168 -3.7049537 -3.7049537 -3.5868636 -3.5868636 -3.5868426 -3.5868426 -3.5868278 -3.5868277 -3.5868078 -3.5868078 -3.5867770 -3.5867770 -3.5867669 -3.5867668 -3.5867642 -3.5867642 -3.5867619 -3.5867619 -3.5827622 -3.5827622 -3.5827476 -3.5827476 -3.5827448 -3.5827448 -3.5827124 -3.5827124 -3.5826985 -3.5826985 -3.5826898 -3.5826898 -3.5826894 -3.5826894 -3.5826881 -3.5826881 -3.5815997 -3.5815997 -3.5815912 -3.5815912 -3.5815804 -3.5815804 -3.5815788 -3.5815787 -3.5815569 -3.5815569 -3.5815449 -3.5815449 -3.5815427 -3.5815427 -3.5815373 -3.5815373 -3.5740321 -3.5740321 -3.5740183 -3.5740183 -3.5740158 -3.5740158 -3.5740129 -3.5740129 -3.5740080 -3.5740080 -3.5740056 -3.5740056 -3.5739999 -3.5739999 -3.5739782 -3.5739782 -2.8440977 -2.8440977 -2.8440416 -2.8440416 -2.8440095 -2.8440095 -2.8439501 -2.8439501 -2.8415187 -2.8415187 -2.8414765 -2.8414765 -2.8414675 -2.8414675 -2.8414562 -2.8414562 -2.8387274 -2.8387274 -2.8386668 -2.8386667 -2.8386323 -2.8386322 -2.8386187 -2.8386187 -2.8383788 -2.8383788 -2.8383678 -2.8383678 -2.8383346 -2.8383346 -2.8383205 -2.8383204 -1.9415793 -1.9415793 -1.9413266 -1.9413266 -1.9409070 -1.9409070 -1.9405373 -1.9405373 -1.9377459 -1.9377459 -1.9373879 -1.9373879 -1.9370290 -1.9370290 -1.9369048 -1.9369048 -1.9367734 -1.9367734 -1.9367576 -1.9367576 -1.9366901 -1.9366901 -1.9365556 -1.9365556 -1.9358634 -1.9358634 -1.9358597 -1.9358597 -1.9358562 -1.9358562 -1.9358545 -1.9358545 -0.8936319 -0.8936319 -0.8928336 -0.8928336 -0.8917247 -0.8917247 -0.8909602 -0.8909602 -0.8347793 -0.8347793 -0.8347763 -0.8347763 -0.8346762 -0.8346762 -0.8346747 -0.8346747 -0.8044300 -0.8044300 -0.8044146 -0.8044146 -0.8043731 -0.8043731 -0.8043310 -0.8043310 -0.7981097 -0.7981097 -0.7980793 -0.7980793 -0.7980654 -0.7980654 -0.7980520 -0.7980520 -0.7487169 -0.7487169 -0.7477086 -0.7477086 -0.7434979 -0.7434979 -0.7423193 -0.7423193 -0.7423125 -0.7423125 -0.7403309 -0.7403309 -0.7403127 -0.7403127 -0.7360580 -0.7360580 -0.7259965 -0.7259965 -0.7245930 -0.7245930 -0.7245804 -0.7245804 -0.7238143 -0.7238143 -0.7225083 -0.7225083 -0.7224673 -0.7224673 -0.7207753 -0.7207752 -0.7205642 -0.7205642 -0.6760796 -0.6760796 -0.6760750 -0.6760750 -0.6743402 -0.6743402 -0.6742869 -0.6742869 -0.6639954 -0.6639954 -0.6636340 -0.6636340 -0.6628739 -0.6628739 -0.6615365 -0.6615365 -0.6594278 -0.6594278 -0.6589887 -0.6589887 -0.6573363 -0.6573363 -0.6569151 -0.6569151 -0.6552262 -0.6552262 -0.6551288 -0.6551288 -0.6546119 -0.6546119 -0.6544599 -0.6544599 -0.6110456 -0.6110456 -0.6110418 -0.6110418 -0.6109103 -0.6109103 -0.6109078 -0.6109078 -0.5946685 -0.5946685 -0.5945381 -0.5945381 -0.5940173 -0.5940173 -0.5936163 -0.5936163 -0.5924766 -0.5924766 -0.5917477 -0.5917477 -0.5916051 -0.5916051 -0.5902544 -0.5902544 -0.5852534 -0.5852534 -0.5847184 -0.5847184 -0.5844974 -0.5844974 -0.5835745 -0.5835745 -0.5823595 -0.5823595 -0.5814318 -0.5814318 -0.5796307 -0.5796307 -0.5786292 -0.5786292 -0.5779955 -0.5779955 -0.5774434 -0.5774434 -0.5759031 -0.5759031 -0.5751509 -0.5751509 -0.5725159 -0.5725159 -0.5724359 -0.5724359 -0.5716934 -0.5716934 -0.5715925 -0.5715925 -0.5646692 -0.5646692 -0.5593487 -0.5593487 -0.5573849 -0.5573849 -0.5572712 -0.5572712 -0.0346181 -0.0346181 -0.0346097 -0.0346097 -0.0346080 -0.0346080 -0.0345861 -0.0345861 -0.0313317 -0.0313317 -0.0313212 -0.0313212 -0.0313108 -0.0313108 -0.0313088 -0.0313088 0.0589315 0.0589315 0.0589392 0.0589392 0.0603059 0.0603060 0.0603076 0.0603076 0.1326828 0.1326828 0.1326841 0.1326841 0.1329487 0.1329487 0.1329664 0.1329664 0.1462032 0.1462032 0.1462626 0.1462626 0.1464241 0.1464241 0.1464800 0.1464800 0.1579787 0.1579787 0.1582985 0.1582985 0.1600709 0.1600709 0.1621879 0.1621879 0.1725450 0.1725450 0.1727937 0.1727937 0.1734172 0.1734173 0.1738976 0.1738976 0.1748263 0.1748263 0.1755123 0.1755123 0.1757903 0.1757903 0.1758235 0.1758235 0.2055782 0.2055782 0.2058968 0.2058968 0.2064542 0.2064542 0.2069469 0.2069470 0.2285008 0.2285008 0.2366001 0.2366001 0.2455046 0.2455047 0.2490412 0.2490412 0.2603184 0.2603184 0.2607590 0.2607590 0.2628652 0.2628652 0.2650099 0.2650099 0.2730922 0.2730922 0.2733818 0.2733818 0.2740491 0.2740491 0.2743211 0.2743211 0.3098263 0.3098263 0.3101581 0.3101581 0.3169240 0.3169240 0.3180796 0.3180796 0.3312804 0.3312804 0.3317350 0.3317350 0.3333463 0.3333463 0.3338465 0.3338465 0.3338697 0.3338697 0.3344211 0.3344211 0.3357258 0.3357258 0.3369754 0.3369755 0.3387898 0.3387898 0.3394461 0.3394461 0.3401254 0.3401254 0.3442183 0.3442183 0.3447680 0.3447680 0.3455698 0.3455698 0.3465307 0.3465307 0.3474657 0.3474657 0.3542103 0.3542103 0.3583222 0.3583222 0.3586539 0.3586539 0.3615449 0.3615449 0.3626434 0.3626434 0.3690972 0.3690972 0.3719779 0.3719779 0.3723776 0.3723776 0.3734367 0.3734367 0.3756707 0.3756707 0.3779346 0.3779346 0.3799274 0.3799274 0.3807443 0.3807443 0.3842339 0.3842340 0.3846866 0.3846866 0.3906112 0.3906112 0.3920667 0.3920667 0.3925320 0.3925320 0.3946939 0.3946939 0.3949673 0.3949673 0.3969544 0.3969544 0.3970334 0.3970334 0.3989484 0.3989484 0.3999105 0.3999105 0.4001367 0.4001367 0.4009902 0.4009902 0.4021294 0.4021294 0.4037324 0.4037324 0.4081554 0.4081554 0.4083318 0.4083318 0.4147577 0.4147577 0.4148709 0.4148709 0.4707089 0.4707089 0.4771096 0.4771096 0.4847999 0.4848000 0.4885475 0.4885475 0.4903274 0.4903274 0.4939179 0.4939179 0.4985088 0.4985088 0.5006880 0.5006880 0.5085380 0.5085380 0.5094053 0.5094053 0.5125327 0.5125327 0.5159759 0.5159759 0.5613674 0.5613674 0.5619876 0.5619876 0.5625809 0.5625809 0.5627715 0.5627715 0.5922625 0.5922625 0.5929249 0.5929249 0.5934504 0.5934504 0.5935168 0.5935168 0.6645226 0.6645226 0.6645681 0.6645681 0.6653052 0.6653052 0.6653265 0.6653265 0.6900413 0.6900413 0.6951862 0.6951862 0.6982174 0.6982174 0.6985184 0.6985184 0.7647721 0.7647721 0.7683213 0.7683213 0.7720491 0.7720491 0.7779810 0.7779810 0.7839777 0.7839777 0.7864740 0.7864740 0.7918163 0.7918163 0.7945352 0.7945352 0.7949906 0.7949906 0.7972057 0.7972057 0.8014885 0.8014885 0.8155720 0.8155720 0.8408044 0.8408044 0.8408547 0.8408547 0.8563053 0.8563053 0.8563821 0.8563821 0.8810622 0.8810622 0.8811542 0.8811542 0.8843750 0.8843750 0.8968528 0.8968528 0.9021309 0.9021309 0.9029185 0.9029185 0.9042195 0.9042195 0.9127337 0.9127337 0.9202581 0.9202581 0.9229147 0.9229147 0.9404455 0.9404455 0.9583042 0.9583042 0.9674007 0.9674008 0.9675738 0.9675738 0.9676356 0.9676356 0.9677865 0.9677865 0.9732251 0.9732251 0.9734555 0.9734555 0.9739403 0.9739403 0.9743962 0.9743962 0.9852821 0.9852821 1.0017104 1.0017104 1.0031911 1.0031911 1.0045671 1.0045671 1.0059174 1.0059174 1.0065000 1.0065000 1.0159070 1.0159070 1.0160271 1.0160271 1.0173425 1.0173425 1.0182435 1.0182435 1.0221755 1.0221756 1.0223485 1.0223485 1.0225894 1.0225894 1.0226552 1.0226552 1.0277305 1.0277305 1.0307244 1.0307244 1.0324225 1.0324225 1.0401059 1.0401059 1.0473311 1.0473311 1.0535704 1.0535704 1.0563163 1.0563163 1.0564897 1.0564897 1.0772451 1.0772451 1.0779088 1.0779088 1.0921044 1.0921044 1.1004685 1.1004685 1.1098876 1.1098876 1.1155730 1.1155730 1.1228966 1.1228966 1.1257729 1.1257729 1.1420487 1.1420487 1.1461029 1.1461029 1.1462498 1.1462498 1.1488820 1.1488820 1.1496338 1.1496338 1.1523926 1.1523926 1.1598438 1.1598438 1.1717215 1.1717215 1.1722214 1.1722214 1.1743002 1.1743002 1.1747602 1.1747602 1.1757936 1.1757937 1.1768127 1.1768127 1.1768520 1.1768520 1.1777556 1.1777556 1.1787476 1.1787476 1.1789288 1.1789288 1.1806597 1.1806597 1.1890488 1.1890488 1.1893749 1.1893749 1.1900422 1.1900422 1.1927889 1.1927889 1.1931414 1.1931414 1.1934409 1.1934409 1.1938585 1.1938585 1.1948899 1.1948899 1.2014088 1.2014088 1.2083390 1.2083390 1.2134940 1.2134940 1.2163844 1.2163844 1.2440775 1.2440775 1.2449909 1.2449909 1.2768968 1.2768968 1.2790558 1.2790558 1.2817485 1.2817485 1.2853861 1.2853861 1.2873748 1.2873748 1.2956682 1.2956682 1.2985903 1.2985903 1.3107141 1.3107141 1.3244643 1.3244643 1.3273770 1.3273770 1.3351804 1.3351804 1.3384873 1.3384873 1.3408079 1.3408079 1.3417539 1.3417539 1.3446840 1.3446840 1.3592599 1.3592599 1.3603453 1.3603453 1.3905582 1.3905582 1.4082128 1.4082128 1.4082259 1.4082259 1.4083695 1.4083695 1.4083864 1.4083864 1.4222016 1.4222016 1.4222970 1.4222970 1.4401058 1.4401058 1.4426342 1.4426342 1.4603820 1.4603820 1.4656076 1.4656076 1.4665595 1.4665595 1.4699802 1.4699802 1.4713442 1.4713442 1.4721234 1.4721234 1.4825721 1.4825721 1.4877682 1.4877682 1.4938583 1.4938583 1.4948265 1.4948265 1.4968151 1.4968151 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043614.0399 1.0272 1.0271 1.0246 0.6741 1.2463 0.7312 1.2701 1.2703 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0257 -6.1908 5.8408 -3.1109 0.2093 -0.3749 13.9998 -3.6778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1419 0.2005 0.1331 0.2142 4.8343 0.4242 0.0401 0.2516 QXX QXY QYY QZZ UP TO R :VZZ001: -2.29810 -0.00327 -2.31220 4.61030 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232869 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043614.0399 1.0272 1.0271 1.0246 0.6741 1.2463 0.7312 1.2701 1.2703 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0260 -6.1898 5.8408 -3.1109 0.2131 -0.3686 13.9998 -3.6778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1416 0.1998 0.1330 0.2145 4.8304 0.4244 0.0401 0.2516 QXX QXY QYY QZZ UP TO R :VZZ002: -2.30697 0.00329 -2.31465 4.62161 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9189 -1.9326 5.2507 -0.6199 0.0120 -0.3864 0.0017 -0.5490 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0331 0.2938 0.1574 0.2976 0.1487 0.2797 0.0125 0.2808 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20259 3.28298 3.18483 -6.38742 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538039 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9187 -1.9324 5.2510 -0.6195 0.0121 -0.3831 0.0017 -0.5432 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0331 0.2959 0.1570 0.2971 0.1490 0.2801 0.0125 0.2803 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18502 3.31209 3.21208 -6.39710 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537878 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9189 -1.9325 5.2508 -0.6198 0.0120 -0.3852 0.0017 -0.5504 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0331 0.2942 0.1573 0.2975 0.1486 0.2800 0.0125 0.2807 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20464 -3.28191 3.18258 -6.38722 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.537997 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4080 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9186 -1.9324 5.2510 -0.6195 0.0121 -0.3830 0.0017 -0.5490 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0332 0.2957 0.1570 0.2973 0.1490 0.2805 0.0125 0.2801 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18659 -3.31153 3.21004 -6.39664 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568918 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8531 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6691 -0.7115 0.2143 -0.1082 0.0030 -1.1030 0.0007 -1.4947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0282 0.2206 3.6388 0.2581 0.0110 0.3805 0.0027 0.3922 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80987 0.07763 -3.80932 7.61919 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.569053 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8533 0.0140 0.0034 1.3352 1.3353 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6695 -0.7112 0.2246 -0.1049 0.0030 -1.0920 0.0007 -1.4934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0278 0.2205 3.6286 0.2589 0.0110 0.3810 0.0027 0.3925 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82922 0.04529 -3.83726 7.66648 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568855 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6692 -0.7115 0.2168 -0.1074 0.0030 -1.0954 0.0007 -1.4850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0282 0.2208 3.6362 0.2584 0.0110 0.3809 0.0027 0.3927 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80850 -0.04708 -3.81083 7.61933 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568916 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6692 -0.7112 0.2187 -0.1072 0.0030 -1.1017 0.0007 -1.5041 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0281 0.2212 3.6345 0.2588 0.0110 0.3805 0.0027 0.3921 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82978 -0.07858 -3.83812 7.66790 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697315 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9513 0.0380 0.0098 1.3126 1.3126 1.4043 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6571 -0.8118 0.1774 -0.2055 0.0062 -1.6872 0.0017 -2.2920 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0374 0.2635 3.7739 0.2721 0.0319 0.4276 0.0080 0.3955 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13441 -8.36261 3.13357 -6.26798 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697313 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9513 0.0380 0.0098 1.3126 1.3126 1.4043 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6570 -0.8118 0.1769 -0.2061 0.0062 -1.6895 0.0017 -2.2948 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0374 0.2636 3.7744 0.2724 0.0319 0.4276 0.0080 0.3954 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13396 -8.36317 3.13369 -6.26764 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.013685 :SUM : SUM OF EIGENVALUES = -766.014203689 :XSUM : SUM OF EIGENVALUES = -766.615204759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1271496438 Phidc= 93.8365519645 Eimp-TrlogGimp= -42.9183632276 Tr(Sigma*G)/2-Phidc= -50.7094023207 = 17.5250408887 sum_i Sigma_oo(i)*n(i)/2= 43.3662190555 *n/2= 44.0881879364 :EORB -29.8165812259 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.699958655 0.000000000 0.000000000 23.699958655 :1S 001: 1S -5586.651484863 Ry :2S 001: 2S -975.842986198 Ry :2PP001: 2P* -934.623473153 Ry :2P 001: 2P -814.978796340 Ry :3S 001: 3S -227.562317902 Ry :3PP001: 3P* -209.124648866 Ry :3P 001: 3P -182.925208623 Ry :3DD001: 3D* -152.196982021 Ry :3D 001: 3D -146.536263798 Ry :4S 001: 4S -47.857751146 Ry :4PP001: 4P* -40.081559750 Ry :4P 001: 4P -33.885084010 Ry :4DD001: 4D* -21.153555631 Ry :4D 001: 4D -20.003400538 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.427559067 0.000000000 0.000000000 -24.427559067 :1S 002: 1S -5586.651482083 Ry :2S 002: 2S -975.842984002 Ry :2PP002: 2P* -934.623470829 Ry :2P 002: 2P -814.978794102 Ry :3S 002: 3S -227.562317235 Ry :3PP002: 3P* -209.124648052 Ry :3P 002: 3P -182.925208062 Ry :3DD002: 3D* -152.196981065 Ry :3D 002: 3D -146.536262913 Ry :4S 002: 4S -47.857754629 Ry :4PP002: 4P* -40.081563256 Ry :4P 002: 4P -33.885087964 Ry :4DD002: 4D* -21.153559614 Ry :4D 002: 4D -20.003404644 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.752986157 0.000000000 0.000000000 94.752986157 :1S 003: 1S -1169.832124664 Ry :2S 003: 2S -157.442761165 Ry :2PP003: 2P* -143.181027730 Ry :2P 003: 2P -138.153017397 Ry :3S 003: 3S -23.441606620 Ry :3PP003: 3P* -18.262827998 Ry :3P 003: 3P -17.492064472 Ry :3DD003: 3D* -8.405221074 Ry :3D 003: 3D -8.270726804 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.898530343 0.000000000 0.000000000 86.898530343 :1S 004: 1S -1169.831806627 Ry :2S 004: 2S -157.442429379 Ry :2PP004: 2P* -143.180697110 Ry :2P 004: 2P -138.152686541 Ry :3S 004: 3S -23.441274671 Ry :3PP004: 3P* -18.262495882 Ry :3P 004: 3P -17.491732266 Ry :3DD004: 3D* -8.404887762 Ry :3D 004: 3D -8.270393461 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.613521517 0.000000000 0.000000000 94.613521517 :1S 005: 1S -1169.832099146 Ry :2S 005: 2S -157.442735223 Ry :2PP005: 2P* -143.181001822 Ry :2P 005: 2P -138.152991484 Ry :3S 005: 3S -23.441581155 Ry :3PP005: 3P* -18.262802527 Ry :3P 005: 3P -17.492039011 Ry :3DD005: 3D* -8.405195540 Ry :3D 005: 3D -8.270701274 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.740804310 0.000000000 0.000000000 86.740804310 :1S 006: 1S -1169.831769389 Ry :2S 006: 2S -157.442393020 Ry :2PP006: 2P* -143.180660589 Ry :2P 006: 2P -138.152650047 Ry :3S 006: 3S -23.441239970 Ry :3PP006: 3P* -18.262461163 Ry :3P 006: 3P -17.491697585 Ry :3DD006: 3D* -8.404853021 Ry :3D 006: 3D -8.270358734 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.735135898 0.000000000 0.000000000 265.735135898 :1S 007: 1S -36.591527865 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.580702978 0.000000000 0.000000000 266.580702978 :1S 008: 1S -36.591361161 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.778936014 0.000000000 0.000000000 265.778936014 :1S 009: 1S -36.591514532 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.553072869 0.000000000 0.000000000 266.553072869 :1S 010: 1S -36.591272370 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.591097334 -180.011586591 -180.025714322 -1.788216323 :1S 011: 1S -36.638267309 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.641108711 -180.061333200 -180.046244756 1.833106965 :1S 012: 1S -36.638253848 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.755810 0.000000 5496469.152727 5504166.908537 :RTO002: 2 7697.738749 0.000000 5496469.148283 5504166.887032 :RTO003: 3 163.938240 0.000000 72195.838695 72359.776935 :RTO004: 4 163.918000 0.000000 72195.839311 72359.757311 :RTO005: 5 163.938262 0.000000 72195.838688 72359.776950 :RTO006: 6 163.917535 0.000000 72195.839226 72359.756761 :RTO007: 7 15.118626 0.000000 304.084522 319.203148 :RTO008: 8 15.117693 0.000000 304.084673 319.202366 :RTO009: 9 15.118653 0.000000 304.084568 319.203221 :RTO010: 10 15.117487 0.000000 304.084601 319.202087 :RTO011: 11 14.964728 0.000000 304.065555 319.030283 :RTO012: 12 14.964674 0.000000 304.065535 319.030209 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2832068 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2328507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2328556 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376602 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378656 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5377055 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378236 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5689176 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5690527 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688554 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689163 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6973154 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6973134 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01025 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2717729 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335385 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376507 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379084 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376473 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379111 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688674 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689449 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689580 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970523 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970531 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004899 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004596 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000091 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000318 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000485 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000702 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000448 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001502 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000172 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000909 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002916 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002697 :DIS : CHARGE DISTANCE ( 0.0004899 for atom 1 spin 1) 0.0001811 :BIG check (qbig,qrms,qtot) 0.163D-03 0.170D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 6.668E-03 % :CHARG: CLM CHARGE /ATOM 70.45961 DISTAN 2.842E-04 % Step History 1 1.7226E-02 6.3706E-01 7.2898E-01 9.3891E-01 2 2.0009E-02 6.1646E-01 6.0485E-01 1.0000E+00 3 2.7087E-02 1.0568E+00 8.2785E-01 1.0000E+00 4 3.0173E-02 1.2348E+00 3.8905E-01 1.0000E+00 5 2.8297E-02 5.9649E-01 1.9216E-01 1.0000E+00 6 3.3982E-02 7.8353E-01 3.1897E-01 1.0000E+00 7 4.2034E-02 9.3906E-01 4.0872E-01 1.0000E+00 8 4.8064E-02 9.3906E-01 3.7082E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 4 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.576556E+00 0.000000E+00 6.479539E-01 2.808170E+00 3.926486E+00 0.000000E+00 2 2.438660E-01 3.879994E-02 6.142578E-01 2.314285E+00 2.755168E+00 0.000000E+00 3 2.438660E-01 -3.879994E-02 2.869738E-01 1.129839E+00 1.542755E+00 0.000000E+00 4 1.145235E-02 0.000000E+00 2.868794E-01 1.225961E+00 1.275055E+00 0.000000E+00 5 5.193643E-03 0.000000E+00 6.705728E-02 5.073802E-01 5.665658E-01 0.000000E+00 6 3.777111E-04 0.000000E+00 1.086066E-01 1.024349E-02 1.090718E-02 0.000000E+00 7 3.200861E-05 0.000000E+00 5.576165E-02 8.686410E-04 9.253545E-04 0.000000E+00 8 7.004721E-05 0.000000E+00 1.392307E-02 3.252958E-03 3.550225E-03 0.000000E+00 :INFO : / 0.224D+01 0.178D+01 :INFO : Ratio Explained 2.841E-05 Expected diagonalization 6.9676E+00 5.4895E-04 :INFO : Singular value 3.931E+00 Weight 1.000E+00 Projections 7.345E-03 -3.098E-04 :INFO : Singular value 2.758E+00 Weight 1.000E+00 Projections -7.644E-03 -1.156E-03 :INFO : Singular value 1.549E+00 Weight 1.000E+00 Projections -2.664E-03 2.840E-04 :INFO : Singular value 1.270E+00 Weight 1.000E+00 Projections 4.079E-03 2.433E-03 :INFO : Singular value 5.656E-01 Weight 1.000E+00 Projections -9.940E-03 1.120E-03 :INFO : Singular value 1.091E-02 Weight 9.975E-01 Projections 3.137E-03 -5.172E-03 :INFO : Singular value 3.550E-03 Weight 9.766E-01 Projections -1.010E-03 -1.111E-02 :INFO : Singular value 9.253E-04 Weight 7.397E-01 Projections 6.848E-03 1.156E-02 :INFOA : Angle/Mag Pratt to MSEC Cauchy 49.99 8.204E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 61.41 1.741E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.94 :INFO : Bounds 0.527D-01 0.200D+00 0.452D+00 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 6.02 RED 0.952 PRED 0.371 NEXT 0.332 COND 2.51E-01 :INFOA : Angle MSEC to MSR1 Full 64.53 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.252E-04 |PRATT|= 2.995E-03 ANGLE= 57.6 DEGREES :DIRQ : |MSR1|= 1.739E-04 |PRATT|= 2.403E-03 ANGLE= 69.2 DEGREES :DIR : |MSR1|= 2.143E-04 |PRATT|= 3.840E-03 ANGLE= 64.9 DEGREES :MIX : MSR1 REGULARIZATION: 5.49E-04 GREED: 0.053 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2716012 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335435 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335373 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376515 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379000 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376507 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379058 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688747 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689428 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688710 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689660 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970626 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970656 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.27407271 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.602 0.000 0.000 -6.602 partial forces :FOR002: 2.ATOM 7.080 0.000 0.000 7.080 partial forces :FOR003: 3.ATOM 2.749 0.000 0.000 2.749 partial forces :FOR004: 4.ATOM 2.502 0.000 0.000 2.502 partial forces :FOR005: 5.ATOM 2.861 0.000 0.000 2.861 partial forces :FOR006: 6.ATOM 2.510 0.000 0.000 2.510 partial forces :FOR007: 7.ATOM 83.200 0.000 0.000 -83.200 partial forces :FOR008: 8.ATOM 83.763 0.000 0.000 -83.763 partial forces :FOR009: 9.ATOM 83.164 0.000 0.000 -83.164 partial forces :FOR010: 10.ATOM 83.874 0.000 0.000 -83.874 partial forces :FOR011: 11.ATOM 84.573 59.851 59.748 0.775 partial forces :FOR012: 12.ATOM 84.738 59.864 59.967 -0.915 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.602 partial forces :FCA002: 2.ATOM 0.000 0.000 7.080 partial forces :FCA003: 3.ATOM 0.000 0.000 2.749 partial forces :FCA004: 4.ATOM 0.000 0.000 2.502 partial forces :FCA005: 5.ATOM 0.000 0.000 2.861 partial forces :FCA006: 6.ATOM 0.000 0.000 2.510 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.200 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.763 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.164 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.874 partial forces :FCA011: 11.ATOM 59.851 59.748 0.775 partial forces :FCA012: 12.ATOM 59.864 59.967 -0.915 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.601956225 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 7.080301800 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.749153465 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.502124922 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.861140989 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.510277194 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.200438913 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.762954646 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.164169001 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.874161081 partial forces :FGL011: 11.ATOM 59.850917672 59.747824756 0.774865544 partial forces :FGL012: 12.ATOM 59.863814476 59.966515584 -0.914831377 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE094: 94. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.54014 *10**21 V / m**2 V20 TOT/SRF= 3.93188 -0.07042 V22 TOT/SRF= 0.01017 0.00004 V22M TOT/SRF= -0.00108 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25990 -0.00108 0.00000 -2.25984 0.00000 0.00000 -0.00108 -2.28024 0.00000 0.00000 -2.28030 0.00000 0.00000 0.00000 4.54014 0.00000 0.00000 4.54014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0531 0.0000 -0.0531 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 3.0 :ETA001: ASYMM. ETA = 0.00451 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10467E+00 :EFG002: EFG = 4.50862 *10**21 V / m**2 V20 TOT/SRF= 3.90458 -0.07056 V22 TOT/SRF= 0.00066 0.00002 V22M TOT/SRF= 0.00115 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25364 0.00115 0.00000 -2.25298 0.00000 0.00000 0.00115 -2.25497 0.00000 0.00000 -2.25564 0.00000 0.00000 0.00000 4.50862 0.00000 0.00000 4.50862 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5791 0.0000 0.5791 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 30.1 :ETA002: ASYMM. ETA = 0.00059 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23909E+00 :EFG003: EFG = 6.51039 *10**21 V / m**2 V20 TOT/SRF= -5.55530 -0.03579 V22 TOT/SRF= 0.00778 0.00009 V22M TOT/SRF= 3.30303 0.02738 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21513 3.30303 0.00000 6.51039 0.00000 0.00000 3.30303 3.19957 0.00000 0.00000 -0.09568 0.00000 0.00000 0.00000 -6.41471 0.00000 0.00000 -6.41471 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9976 0.0000 0.9976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97061 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23940E+00 :EFG004: EFG = 6.54293 *10**21 V / m**2 V20 TOT/SRF= -5.56278 -0.03583 V22 TOT/SRF= -0.01219 -0.00009 V22M TOT/SRF= 3.33123 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19948 3.33123 0.00000 -0.11958 0.00000 0.00000 3.33123 3.22387 0.00000 0.00000 6.54293 0.00000 0.00000 0.00000 -6.42335 0.00000 0.00000 -6.42335 MAIN DIRECTIONS OF THE EFG 1.0000 0.9963 0.0000 -0.9963 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96345 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23913E+00 :EFG005: EFG = 6.50824 *10**21 V / m**2 V20 TOT/SRF= -5.55502 -0.03579 V22 TOT/SRF= 0.01214 0.00009 V22M TOT/SRF= -3.30102 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21934 -3.30102 0.00000 6.50824 0.00000 0.00000 -3.30102 3.19505 0.00000 0.00000 -0.09385 0.00000 0.00000 0.00000 -6.41439 0.00000 0.00000 -6.41439 MAIN DIRECTIONS OF THE EFG 1.0000 0.9963 0.0000 -0.9963 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97116 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23943E+00 :EFG006: EFG = 6.54392 *10**21 V / m**2 V20 TOT/SRF= -5.56422 -0.03583 V22 TOT/SRF= -0.01306 -0.00007 V22M TOT/SRF= -3.33139 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19944 -3.33139 0.00000 -0.11891 0.00000 0.00000 -3.33139 3.22556 0.00000 0.00000 6.54392 0.00000 0.00000 0.00000 -6.42501 0.00000 0.00000 -6.42501 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9961 0.0000 0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68766E+00 :EFG007: EFG = 8.24664 *10**21 V / m**2 V20 TOT/SRF= 7.14180 0.51747 V22 TOT/SRF= -0.00027 0.00012 V22M TOT/SRF= 0.07793 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12359 0.07793 0.00000 -4.20126 0.00000 0.00000 0.07793 -4.12305 0.00000 0.00000 -4.04539 0.00000 0.00000 0.00000 8.24664 0.00000 0.00000 8.24664 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68789E+00 :EFG008: EFG = 8.29620 *10**21 V / m**2 V20 TOT/SRF= 7.18472 0.51784 V22 TOT/SRF= 0.00414 -0.00008 V22M TOT/SRF= 0.04570 0.00077 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14396 0.04570 0.00000 -4.10221 0.00000 0.00000 0.04570 -4.15224 0.00000 0.00000 -4.19399 0.00000 0.00000 0.00000 8.29620 0.00000 0.00000 8.29620 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9135 0.0000 0.9135 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.4 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68770E+00 :EFG009: EFG = 8.24688 *10**21 V / m**2 V20 TOT/SRF= 7.14201 0.51742 V22 TOT/SRF= 0.00143 0.00014 V22M TOT/SRF= -0.04742 -0.00081 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12201 -0.04742 0.00000 -4.07600 0.00000 0.00000 -0.04742 -4.12487 0.00000 0.00000 -4.17088 0.00000 0.00000 0.00000 8.24688 0.00000 0.00000 8.24688 MAIN DIRECTIONS OF THE EFG 1.0000 0.9702 0.0000 -0.9702 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.1 :ETA009: ASYMM. ETA = 0.01151 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68792E+00 :EFG010: EFG = 8.29341 *10**21 V / m**2 V20 TOT/SRF= 7.18230 0.51787 V22 TOT/SRF= 0.00382 -0.00006 V22M TOT/SRF= -0.07896 -0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14288 -0.07896 0.00000 -4.06765 0.00000 0.00000 -0.07896 -4.15053 0.00000 0.00000 -4.22576 0.00000 0.00000 0.00000 8.29341 0.00000 0.00000 8.29341 MAIN DIRECTIONS OF THE EFG 1.0000 0.9527 0.0000 -0.9527 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55255E+00 :EFG011: EFG = 12.75484 *10**21 V / m**2 V20 TOT/SRF= -5.94749 -0.47973 V22 TOT/SRF= -0.00025 0.00000 V22M TOT/SRF= -9.32102 -0.87277 V21 TOT/SRF= -0.07637 -0.00080 V21M TOT/SRF= -0.11415 -0.00142 3.43353 -9.32102 -0.07637 12.75484 0.00000 0.00000 -9.32102 3.43403 -0.11415 0.00000 -5.86906 0.00000 -0.07637 -0.11415 -6.86757 0.00000 0.00000 -6.88578 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0944 1.0000 0.9996 0.0964 -0.0019 -0.1908 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07971 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55255E+00 :EFG012: EFG = 12.75467 *10**21 V / m**2 V20 TOT/SRF= -5.94713 -0.47971 V22 TOT/SRF= 0.00084 -0.00001 V22M TOT/SRF= -9.32105 -0.87278 V21 TOT/SRF= 0.07398 0.00076 V21M TOT/SRF= 0.11660 0.00147 3.43441 -9.32105 0.07398 12.75467 0.00000 0.00000 -9.32105 3.43274 0.11660 0.00000 -5.86928 0.00000 0.07398 0.11660 -6.86715 0.00000 0.00000 -6.88539 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0944 -0.9999 0.9997 -0.0966 -0.0022 0.1909 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.215048611 0.000000000 0.000000000 -30.215048611 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.557618335 0.000000000 0.000000000 31.557618335 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.865365854 0.000000000 0.000000000 -91.865365854 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.391366733 0.000000000 0.000000000 -84.391366733 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.695185139 0.000000000 0.000000000 -91.695185139 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.036879218 0.000000000 0.000000000 -84.036879218 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.941536370 0.000000000 0.000000000 -348.941536370 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.375984300 0.000000000 0.000000000 -350.375984300 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.991063997 0.000000000 0.000000000 -348.991063997 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.433323755 0.000000000 0.000000000 -350.433323755 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.217386225 239.886841917 239.825264680 2.565270581 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.350407071 239.919248531 239.979155240 -2.730936424 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254742E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254742E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254784E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254784E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534334E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534334E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540480E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540480E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534458E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534458E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540401E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540401E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8238111E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8238111E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8214863E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8214863E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8237748E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8237748E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8216271E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8216271E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1445104E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1445104E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1445129E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1445129E-02 :DEN : DENSITY INTEGRAL = -154607.57018790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62167 0.62167 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16705 0.62167 -0.45462 v5,v5c,v5x 0.16705 0.62167 -0.45462 :VZERY:v0,v0c,v0x -1.94260 -1.01790 -0.92470 v5,v5c,v5x -1.94261 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06892 0.52203 -0.59095 v5,v5c,v5x -0.06892 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 149 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 155 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3348 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 153 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1903 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 153 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9934 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 176 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 172 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 178 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0006: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 193 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 195 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 188 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 192 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984696 -6.2984668 -6.2984666 -6.2984643 -6.2981684 :EIG00006: -6.2981684 -6.2981669 -6.2981668 -3.6853206 -3.6853085 :EIG00011: -3.6853073 -3.6853019 -3.6852931 -3.6852916 -3.6852746 :EIG00016: -3.6852714 -3.6852273 -3.6852248 -3.6852238 -3.6852211 :EIG00021: -3.6852132 -3.6852083 -3.6852068 -3.6852061 -3.6851630 :EIG00026: -3.6851276 -3.6851110 -3.6851102 -3.6851041 -3.6850866 :EIG00031: -3.6850862 -3.6850715 -3.6785182 -3.6785129 -3.6785098 :EIG00036: -3.6784986 -3.6784740 -3.6784656 -3.6784645 -3.6784623 :EIG00041: -3.6771730 -3.6771602 -3.6771555 -3.6771525 -3.6771510 :EIG00046: -3.6771451 -3.6771418 -3.6771403 -3.6771383 -3.6771378 :EIG00051: -3.6771344 -3.6771330 -3.6771247 -3.6771193 -3.6771163 :EIG00056: -3.6771153 -3.6681927 -3.6681913 -3.6681896 -3.6681830 :EIG00061: -3.6681817 -3.6681679 -3.6681487 -3.6681273 -3.1244178 :EIG00066: -3.1244148 -3.1244122 -3.1244074 -3.1243928 -3.1243884 :EIG00071: -3.1243818 -3.1243760 -3.1230844 -3.1230813 -3.1230542 :EIG00076: -3.1230529 -3.1230428 -3.1230360 -3.1230356 -3.1230251 :EIG00081: -3.1184859 -3.1184596 -3.1184535 -3.1184207 -3.1183925 :EIG00086: -3.1183923 -3.1183754 -3.1183739 -1.9415805 -1.9413289 :EIG00091: -1.9409109 -1.9405432 -1.9377469 -1.9373901 -1.9370297 :EIG00096: -1.9369040 -1.9367752 -1.9367601 -1.9366955 -1.9365634 :EIG00101: -1.9358648 -1.9358613 -1.9358579 -1.9358563 -0.8931942 :EIG00106: -0.8923947 -0.8912804 -0.8905091 -0.8341019 -0.8340982 :EIG00111: -0.8340037 -0.8340008 -0.8016343 -0.8015938 -0.8015746 :EIG00116: -0.8014652 -0.8005909 -0.8005746 -0.8004717 -0.8004697 :EIG00121: -0.7471470 -0.7459521 -0.7415842 -0.7413377 -0.7413307 :EIG00126: -0.7392422 -0.7392409 -0.7339960 -0.7250807 -0.7229397 :EIG00131: -0.7229376 -0.7220317 -0.7205067 -0.7205051 -0.7196711 :EIG00136: -0.7195509 -0.6442051 -0.6442035 -0.6416812 -0.6416616 :EIG00141: -0.6372480 -0.6372103 -0.6322303 -0.6322149 -0.6277931 :EIG00146: -0.6277879 -0.6258214 -0.6258092 -0.6236674 -0.6236447 :EIG00151: -0.6223591 -0.6223154 -0.6200571 -0.6199387 -0.6176807 :EIG00156: -0.6174859 -0.6144508 -0.6141965 -0.6141010 -0.6119029 :EIG00161: -0.6090582 -0.6078687 -0.6042385 -0.6023586 -0.6017071 :EIG00166: -0.6014003 -0.6013389 -0.6011067 -0.6002905 -0.5980787 :EIG00171: -0.5979816 -0.5969803 -0.5964639 -0.5960758 -0.5960548 :EIG00176: -0.5947836 -0.5920117 -0.5919787 -0.5896680 -0.5896222 :EIG00181: -0.5799842 -0.5748052 -0.5740323 -0.5731597 -0.0333246 :EIG00186: -0.0333165 -0.0333153 -0.0332887 -0.0286570 -0.0286444 :EIG00191: -0.0286357 -0.0286309 0.0583898 0.0583968 0.0597096 :EIG00196: 0.0597100 0.1404189 0.1404381 0.1412959 0.1413600 :EIG00201: 0.1431599 0.1432147 0.1441964 0.1442070 0.1613201 :EIG00206: 0.1617569 0.1638437 0.1663381 0.1693360 0.1693376 :EIG00211: 0.1726974 0.1726978 0.1871894 0.1873898 0.1879436 :EIG00216: 0.1885439 0.1917582 0.1921089 0.1926072 0.1929848 :EIG00221: 0.2249172 0.2340650 0.2448071 0.2496209 0.2687129 :EIG00226: 0.2687907 0.2692675 0.2693022 0.2697262 0.2701744 :EIG00231: 0.2706939 0.2724148 0.3100127 0.3103130 0.3173783 :EIG00236: 0.3184616 0.3318076 0.3318599 0.3333503 0.3341411 :EIG00241: 0.3355913 0.3356861 0.3365015 0.3378020 0.3378851 :EIG00246: 0.3385340 0.3394101 0.3436044 0.3445655 0.3461118 :EIG00251: 0.3468714 0.3474512 0.3539450 0.3600939 0.3602198 :EIG00256: 0.3630690 0.3643142 0.3685881 0.3718422 0.3723158 :EIG00261: 0.3734601 0.3756335 0.3794699 0.3814613 0.3816010 :EIG00266: 0.3844500 0.3861431 0.3906829 0.3927506 0.3935323 :EIG00271: 0.3953783 0.3958015 0.3961221 0.3977644 0.3989675 :EIG00276: 0.3994447 0.3996320 0.3997995 0.4021459 0.4027116 :EIG00281: 0.4081881 0.4082896 0.4148003 0.4148153 0.4812125 :EIG00286: 0.4812479 0.4874197 0.4876034 0.4960338 0.4962314 :EIG00291: 0.5010819 0.5012795 0.5017469 0.5017622 0.5021597 :EIG00296: 0.5022284 0.5773965 0.5776898 0.5780531 0.5784441 :EIG00301: 0.5792914 0.5801859 0.5803530 0.5805320 0.6606066 :EIG00306: 0.6606211 0.6614087 0.6615392 0.6855892 0.6904204 :EIG00311: 0.6931688 0.6933345 0.7647684 0.7679549 0.7720309 :EIG00316: 0.7778177 0.7834799 0.7836842 0.7874595 0.7901557 :EIG00321: 0.7908693 0.7971472 0.8000699 0.8155283 0.8407474 :EIG00326: 0.8407809 0.8561725 0.8562351 0.8808914 0.8809641 :EIG00331: 0.8843837 0.8969205 0.9019315 0.9027074 0.9042124 :EIG00336: 0.9127636 0.9202493 0.9229296 0.9404339 0.9582858 :EIG00341: 0.9674220 0.9675829 0.9675980 0.9677960 0.9693637 :EIG00346: 0.9695591 0.9700297 0.9704947 0.9852645 1.0017449 :EIG00351: 1.0031787 1.0046703 1.0060767 1.0065284 1.0159656 :EIG00356: 1.0165685 1.0170479 1.0170734 1.0220562 1.0222943 :EIG00361: 1.0223078 1.0223820 1.0275882 1.0306413 1.0321990 :EIG00366: 1.0398975 1.0470399 1.0534114 1.0561957 1.0563257 :EIG00371: 1.0772466 1.0778175 1.0921124 1.1004758 1.1099196 :EIG00376: 1.1156529 1.1237284 1.1249754 1.1419251 1.1463136 :EIG00381: 1.1463763 1.1487002 1.1494079 1.1519442 1.1596169 :EIG00386: 1.1716806 1.1722466 1.1742420 1.1750714 1.1755577 :EIG00391: 1.1766522 1.1769438 1.1776121 1.1785930 1.1788292 :EIG00396: 1.1806102 1.1892216 1.1894100 1.1900327 1.1929722 :EIG00401: 1.1930137 1.1933992 1.1937972 1.1946808 1.2014082 :EIG00406: 1.2080576 1.2136330 1.2160327 1.2441323 1.2448563 :EIG00411: 1.2769032 1.2790467 1.2817699 1.2853747 1.2874022 :EIG00416: 1.2956487 1.2985689 1.3107003 1.3244906 1.3274438 :EIG00421: 1.3351376 1.3385189 1.3407846 1.3417342 1.3446654 :EIG00426: 1.3592815 1.3603459 1.3905424 1.4081707 1.4082265 :EIG00431: 1.4083340 1.4083389 1.4231631 1.4232818 1.4416160 :EIG00436: 1.4432747 1.4617356 1.4654190 1.4661012 1.4715784 :EIG00441: 1.4720407 1.4734887 1.4875429 1.4931522 1.4951303 :EIG00446: 1.4979936 1.4997824 1.5147347 1.5293017 1.5357716 :EIG00451: 1.5384435 1.5442126 1.5583234 1.5607383 1.5622436 :EIG00456: 1.5630283 1.5632100 1.5677005 1.5692596 1.5699734 :EIG00461: 1.5726772 1.5732919 1.5751029 1.5752074 1.5948403 :EIG00466: 1.5969392 1.6148309 1.6198061 1.6238507 1.6362294 :EIG00471: 1.6505706 1.6509100 1.6606213 1.6711899 1.6771361 :EIG00476: 1.6826637 1.6831770 1.6860851 1.6877815 1.7016007 :EIG00481: 1.7133812 1.7190946 1.7274710 1.7491792 1.7717108 :EIG00486: 1.7745244 1.8005967 1.8008880 1.8044263 1.8056202 :EIG00491: 1.8213629 1.8229425 1.8286198 1.8318789 1.8320346 :EIG00496: 1.8515400 1.8568180 1.8579741 1.8690399 1.8794950 :EIG00501: 1.8950685 1.9016397 1.9023795 1.9076958 1.9112168 :EIG00506: 1.9114468 1.9257788 1.9407360 1.9440984 1.9470054 :EIG00511: 1.9487446 1.9499837 1.9606634 1.9617355 1.9725529 :EIG00516: 1.9787582 1.9801235 1.9824913 1.9866906 1.9964421 :EIG00521: 2.0051126 2.0113808 2.0120334 2.0122310 2.0187636 :EIG00526: 2.0189836 2.0231446 2.0277025 2.0297109 2.0308421 :EIG00531: 2.0336402 2.0361332 2.0399904 2.0410363 2.0412021 :EIG00536: 2.0443004 2.0476745 2.0506273 2.0555034 2.0589171 :EIG00541: 2.0606336 2.0697573 2.0775050 2.0783791 2.0852435 :EIG00546: 2.0868192 2.0899043 2.0931709 2.0973740 2.0993037 :EIG00551: 2.1021403 2.1032075 2.1035807 2.1106836 2.1111707 :EIG00556: 2.1148835 2.1155814 2.1164082 2.1165699 2.1265000 :EIG00561: 2.1276952 2.1292694 2.1299264 2.1414351 2.1426972 :EIG00566: 2.1448556 2.1486836 2.1554536 2.1646433 2.1708498 :EIG00571: 2.1737106 2.1817076 2.1956796 2.1972365 2.2056466 :EIG00576: 2.2272004 2.2536525 2.2556477 2.2621891 2.2649466 :EIG00581: 2.2652239 2.2715581 2.2730260 2.2765442 2.2785094 :EIG00586: 2.2786863 2.2797172 2.2951278 2.2960673 2.2981231 :EIG00591: 2.2982670 2.3056904 2.3073670 2.3120480 2.3130786 :EIG00596: 2.3167579 2.3172456 2.3178636 2.3322203 2.3348116 :EIG00601: 2.3431154 2.3484475 2.3493519 2.3508355 2.3570738 :EIG00606: 2.3577023 2.3592378 2.3614946 2.3617308 2.3631067 :EIG00611: 2.3684999 2.3732398 2.3798259 2.3812836 2.3886472 :EIG00616: 2.3923448 2.3996201 2.3997779 2.4005990 2.4025629 :EIG00621: 2.4066493 2.4125252 2.4135113 2.4152642 2.4171937 :EIG00626: 2.4186607 2.4233381 2.4234364 2.4367459 2.4367665 :EIG00631: 2.4403748 2.4419837 2.4460392 2.4468429 2.4599253 :EIG00636: 2.4629472 2.4639010 2.4642569 2.4729480 2.4754678 :EIG00641: 2.4770094 2.4796642 2.4816447 2.4861038 2.4889162 :EIG00646: 2.4889938 2.4957825 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984696 -6.2984696 -6.2984668 -6.2984668 -6.2984666 -6.2984666 -6.2984643 -6.2984643 -6.2981684 -6.2981684 -6.2981684 -6.2981684 -6.2981669 -6.2981669 -6.2981668 -6.2981668 -3.8135211 -3.8135211 -3.8134951 -3.8134951 -3.8134826 -3.8134826 -3.8134565 -3.8134565 -3.8134560 -3.8134560 -3.8134434 -3.8134434 -3.8134429 -3.8134429 -3.8134405 -3.8134405 -3.8133511 -3.8133511 -3.8133460 -3.8133460 -3.8133364 -3.8133364 -3.8133288 -3.8133288 -3.8132757 -3.8132757 -3.8132705 -3.8132705 -3.8132696 -3.8132696 -3.8132686 -3.8132686 -3.8045150 -3.8045150 -3.8045014 -3.8045014 -3.8044955 -3.8044955 -3.8044916 -3.8044916 -3.8044890 -3.8044890 -3.8044854 -3.8044854 -3.8044831 -3.8044831 -3.8044684 -3.8044684 -3.7062606 -3.7062606 -3.7061025 -3.7061025 -3.7059811 -3.7059811 -3.7059585 -3.7059584 -3.7052376 -3.7052375 -3.7051151 -3.7051151 -3.7051129 -3.7051129 -3.7049499 -3.7049499 -3.5868451 -3.5868451 -3.5868241 -3.5868240 -3.5868092 -3.5868092 -3.5867893 -3.5867893 -3.5867583 -3.5867583 -3.5867482 -3.5867482 -3.5867456 -3.5867456 -3.5867430 -3.5867430 -3.5827439 -3.5827439 -3.5827293 -3.5827293 -3.5827265 -3.5827265 -3.5826941 -3.5826941 -3.5826800 -3.5826800 -3.5826716 -3.5826716 -3.5826708 -3.5826708 -3.5826694 -3.5826694 -3.5815804 -3.5815804 -3.5815720 -3.5815720 -3.5815613 -3.5815613 -3.5815594 -3.5815594 -3.5815372 -3.5815372 -3.5815254 -3.5815254 -3.5815232 -3.5815232 -3.5815177 -3.5815177 -3.5740134 -3.5740134 -3.5740003 -3.5740003 -3.5739969 -3.5739969 -3.5739936 -3.5739936 -3.5739891 -3.5739891 -3.5739864 -3.5739864 -3.5739806 -3.5739806 -3.5739591 -3.5739591 -2.8440937 -2.8440937 -2.8440376 -2.8440376 -2.8440055 -2.8440055 -2.8439461 -2.8439461 -2.8415148 -2.8415148 -2.8414725 -2.8414725 -2.8414636 -2.8414635 -2.8414523 -2.8414523 -2.8387256 -2.8387256 -2.8386650 -2.8386650 -2.8386304 -2.8386304 -2.8386170 -2.8386170 -2.8383771 -2.8383771 -2.8383662 -2.8383661 -2.8383331 -2.8383330 -2.8383189 -2.8383189 -1.9415803 -1.9415803 -1.9413277 -1.9413277 -1.9409077 -1.9409077 -1.9405381 -1.9405381 -1.9377465 -1.9377465 -1.9373879 -1.9373879 -1.9370269 -1.9370269 -1.9369024 -1.9369024 -1.9367751 -1.9367751 -1.9367599 -1.9367599 -1.9366944 -1.9366944 -1.9365605 -1.9365605 -1.9358648 -1.9358648 -1.9358613 -1.9358613 -1.9358579 -1.9358579 -1.9358563 -1.9358563 -0.8936283 -0.8936283 -0.8928300 -0.8928300 -0.8917211 -0.8917210 -0.8909565 -0.8909565 -0.8347753 -0.8347753 -0.8347723 -0.8347723 -0.8346722 -0.8346721 -0.8346707 -0.8346707 -0.8044259 -0.8044259 -0.8044105 -0.8044105 -0.8043690 -0.8043690 -0.8043269 -0.8043269 -0.7981059 -0.7981059 -0.7980755 -0.7980755 -0.7980616 -0.7980616 -0.7980482 -0.7980482 -0.7487156 -0.7487156 -0.7477073 -0.7477073 -0.7434966 -0.7434966 -0.7423180 -0.7423180 -0.7423109 -0.7423109 -0.7403293 -0.7403293 -0.7403112 -0.7403112 -0.7360567 -0.7360567 -0.7259948 -0.7259948 -0.7245916 -0.7245916 -0.7245790 -0.7245790 -0.7238128 -0.7238128 -0.7225069 -0.7225069 -0.7224657 -0.7224657 -0.7207738 -0.7207738 -0.7205623 -0.7205623 -0.6760803 -0.6760803 -0.6760757 -0.6760757 -0.6743409 -0.6743409 -0.6742875 -0.6742875 -0.6639962 -0.6639962 -0.6636347 -0.6636347 -0.6628746 -0.6628746 -0.6615371 -0.6615371 -0.6594280 -0.6594280 -0.6589888 -0.6589888 -0.6573365 -0.6573365 -0.6569151 -0.6569151 -0.6552273 -0.6552273 -0.6551300 -0.6551300 -0.6546128 -0.6546128 -0.6544607 -0.6544607 -0.6110466 -0.6110466 -0.6110428 -0.6110428 -0.6109113 -0.6109113 -0.6109088 -0.6109088 -0.5946690 -0.5946690 -0.5945385 -0.5945385 -0.5940183 -0.5940183 -0.5936174 -0.5936173 -0.5924774 -0.5924774 -0.5917483 -0.5917483 -0.5916062 -0.5916062 -0.5902552 -0.5902552 -0.5852543 -0.5852543 -0.5847190 -0.5847190 -0.5844986 -0.5844986 -0.5835755 -0.5835755 -0.5823601 -0.5823601 -0.5814324 -0.5814324 -0.5796312 -0.5796312 -0.5786298 -0.5786298 -0.5779959 -0.5779959 -0.5774441 -0.5774441 -0.5759037 -0.5759037 -0.5751515 -0.5751515 -0.5725157 -0.5725157 -0.5724371 -0.5724371 -0.5716937 -0.5716937 -0.5715934 -0.5715934 -0.5646697 -0.5646697 -0.5593492 -0.5593492 -0.5573856 -0.5573856 -0.5572718 -0.5572718 -0.0346151 -0.0346151 -0.0346062 -0.0346062 -0.0346058 -0.0346058 -0.0345832 -0.0345832 -0.0313285 -0.0313285 -0.0313181 -0.0313181 -0.0313073 -0.0313073 -0.0313062 -0.0313062 0.0589338 0.0589338 0.0589415 0.0589415 0.0603083 0.0603083 0.0603099 0.0603099 0.1326840 0.1326840 0.1326854 0.1326854 0.1329499 0.1329499 0.1329676 0.1329676 0.1462047 0.1462047 0.1462640 0.1462640 0.1464256 0.1464256 0.1464815 0.1464815 0.1579794 0.1579794 0.1582993 0.1582993 0.1600716 0.1600716 0.1621886 0.1621886 0.1725466 0.1725466 0.1727946 0.1727946 0.1734200 0.1734200 0.1739011 0.1739011 0.1748297 0.1748297 0.1755158 0.1755158 0.1757912 0.1757912 0.1758245 0.1758245 0.2055820 0.2055820 0.2059005 0.2059005 0.2064580 0.2064580 0.2069507 0.2069507 0.2285034 0.2285034 0.2366025 0.2366025 0.2455065 0.2455065 0.2490426 0.2490426 0.2603189 0.2603189 0.2607596 0.2607596 0.2628661 0.2628662 0.2650110 0.2650110 0.2730930 0.2730930 0.2733824 0.2733824 0.2740497 0.2740497 0.2743223 0.2743223 0.3098292 0.3098292 0.3101611 0.3101611 0.3169273 0.3169273 0.3180829 0.3180829 0.3312825 0.3312826 0.3317370 0.3317371 0.3333494 0.3333494 0.3338489 0.3338490 0.3338725 0.3338725 0.3344239 0.3344239 0.3357284 0.3357284 0.3369781 0.3369781 0.3387926 0.3387926 0.3394487 0.3394487 0.3401286 0.3401286 0.3442220 0.3442220 0.3447710 0.3447710 0.3455726 0.3455726 0.3465335 0.3465335 0.3474687 0.3474687 0.3542140 0.3542140 0.3583241 0.3583241 0.3586558 0.3586558 0.3615472 0.3615472 0.3626459 0.3626459 0.3691002 0.3691002 0.3719804 0.3719804 0.3723800 0.3723800 0.3734391 0.3734391 0.3756737 0.3756737 0.3779370 0.3779370 0.3799301 0.3799301 0.3807470 0.3807470 0.3842371 0.3842371 0.3846893 0.3846893 0.3906132 0.3906132 0.3920689 0.3920690 0.3925345 0.3925345 0.3946963 0.3946963 0.3949697 0.3949697 0.3969566 0.3969566 0.3970359 0.3970359 0.3989508 0.3989509 0.3999132 0.3999132 0.4001393 0.4001393 0.4009927 0.4009927 0.4021316 0.4021316 0.4037346 0.4037346 0.4081578 0.4081578 0.4083342 0.4083342 0.4147602 0.4147602 0.4148734 0.4148734 0.4707102 0.4707102 0.4771110 0.4771110 0.4848014 0.4848014 0.4885489 0.4885489 0.4903288 0.4903288 0.4939196 0.4939196 0.4985109 0.4985109 0.5006904 0.5006904 0.5085406 0.5085406 0.5094077 0.5094077 0.5125346 0.5125346 0.5159776 0.5159776 0.5613693 0.5613693 0.5619895 0.5619895 0.5625828 0.5625828 0.5627734 0.5627734 0.5922643 0.5922643 0.5929267 0.5929267 0.5934522 0.5934522 0.5935186 0.5935186 0.6645255 0.6645255 0.6645710 0.6645710 0.6653082 0.6653082 0.6653295 0.6653295 0.6900423 0.6900423 0.6951873 0.6951873 0.6982186 0.6982186 0.6985197 0.6985197 0.7647722 0.7647722 0.7683224 0.7683224 0.7720493 0.7720493 0.7779821 0.7779821 0.7839781 0.7839781 0.7864747 0.7864747 0.7918171 0.7918171 0.7945361 0.7945362 0.7949915 0.7949915 0.7972068 0.7972068 0.8014892 0.8014892 0.8155733 0.8155733 0.8408050 0.8408050 0.8408552 0.8408552 0.8563059 0.8563059 0.8563827 0.8563827 0.8810629 0.8810629 0.8811548 0.8811548 0.8843747 0.8843747 0.8968527 0.8968527 0.9021317 0.9021317 0.9029192 0.9029192 0.9042197 0.9042197 0.9127337 0.9127337 0.9202584 0.9202584 0.9229148 0.9229148 0.9404458 0.9404458 0.9583044 0.9583044 0.9674005 0.9674006 0.9675736 0.9675736 0.9676354 0.9676354 0.9677863 0.9677863 0.9732295 0.9732295 0.9734599 0.9734599 0.9739448 0.9739448 0.9744008 0.9744008 0.9852826 0.9852826 1.0017107 1.0017107 1.0031914 1.0031914 1.0045675 1.0045675 1.0059178 1.0059178 1.0065003 1.0065004 1.0159073 1.0159073 1.0160275 1.0160275 1.0173430 1.0173430 1.0182438 1.0182438 1.0221760 1.0221760 1.0223490 1.0223490 1.0225898 1.0225898 1.0226557 1.0226557 1.0277300 1.0277300 1.0307247 1.0307247 1.0324222 1.0324222 1.0401057 1.0401057 1.0473310 1.0473310 1.0535709 1.0535709 1.0563163 1.0563163 1.0564898 1.0564898 1.0772452 1.0772452 1.0779088 1.0779088 1.0921036 1.0921036 1.1004678 1.1004678 1.1098871 1.1098871 1.1155725 1.1155725 1.1228969 1.1228969 1.1257731 1.1257732 1.1420487 1.1420487 1.1461027 1.1461027 1.1462500 1.1462500 1.1488821 1.1488821 1.1496335 1.1496335 1.1523924 1.1523924 1.1598438 1.1598438 1.1717216 1.1717216 1.1722214 1.1722214 1.1743002 1.1743002 1.1747599 1.1747599 1.1757934 1.1757934 1.1768125 1.1768125 1.1768514 1.1768514 1.1777557 1.1777557 1.1787474 1.1787474 1.1789285 1.1789285 1.1806598 1.1806598 1.1890483 1.1890484 1.1893745 1.1893745 1.1900418 1.1900418 1.1927886 1.1927886 1.1931413 1.1931413 1.1934406 1.1934406 1.1938585 1.1938585 1.1948898 1.1948898 1.2014087 1.2014087 1.2083393 1.2083393 1.2134941 1.2134941 1.2163846 1.2163846 1.2440779 1.2440779 1.2449913 1.2449913 1.2768970 1.2768970 1.2790559 1.2790559 1.2817490 1.2817490 1.2853863 1.2853863 1.2873751 1.2873751 1.2956686 1.2956686 1.2985906 1.2985906 1.3107145 1.3107145 1.3244650 1.3244650 1.3273776 1.3273776 1.3351814 1.3351814 1.3384882 1.3384882 1.3408089 1.3408089 1.3417550 1.3417550 1.3446844 1.3446844 1.3592606 1.3592606 1.3603461 1.3603461 1.3905588 1.3905588 1.4082154 1.4082154 1.4082284 1.4082284 1.4083720 1.4083720 1.4083889 1.4083890 1.4222019 1.4222019 1.4222972 1.4222972 1.4401061 1.4401061 1.4426345 1.4426345 1.4603824 1.4603824 1.4656080 1.4656080 1.4665599 1.4665599 1.4699815 1.4699815 1.4713446 1.4713446 1.4721239 1.4721239 1.4825731 1.4825731 1.4877688 1.4877688 1.4938588 1.4938588 1.4948269 1.4948269 1.4968155 1.4968155 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.234237 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.044914.0399 1.0272 1.0271 1.0246 0.6742 1.2467 0.7313 1.2705 1.2706 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0236 -6.1971 5.8357 -3.1136 0.6159 -0.1460 13.9991 -3.6780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1440 0.1910 0.1382 0.2242 4.4291 0.4090 0.0408 0.2600 QXX QXY QYY QZZ UP TO R :VZZ001: -2.30584 -0.00297 -2.31977 4.62561 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.234239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044914.0399 1.0272 1.0271 1.0246 0.6742 1.2467 0.7313 1.2705 1.2707 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0235 -6.1976 5.8357 -3.1136 0.6160 -0.1460 13.9991 -3.6780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1442 0.1904 0.1382 0.2244 4.4289 0.4091 0.0408 0.2599 QXX QXY QYY QZZ UP TO R :VZZ002: -2.31376 0.00296 -2.32162 4.63538 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537817 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9179 -1.9336 5.2504 -0.6199 0.0080 -0.5668 0.0014 -0.6717 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0341 0.3033 0.1577 0.3002 0.1527 0.2902 0.0129 0.2923 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20264 3.28210 3.18534 -6.38798 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.537988 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9179 -1.9332 5.2501 -0.6196 0.0080 -0.5684 0.0014 -0.6731 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0339 0.3055 0.1579 0.3002 0.1531 0.2898 0.0128 0.2915 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18538 3.31115 3.21199 -6.39737 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537799 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1606 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9179 -1.9335 5.2502 -0.6199 0.0080 -0.5674 0.0014 -0.6715 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0341 0.3028 0.1578 0.2999 0.1527 0.2902 0.0129 0.2918 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20492 -3.28102 3.18278 -6.38769 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538031 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4080 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9179 -1.9332 5.2501 -0.6196 0.0079 -0.5707 0.0014 -0.6740 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0339 0.3052 0.1580 0.3002 0.1531 0.2896 0.0128 0.2916 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18664 -3.31061 3.21017 -6.39681 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568896 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6668 -0.7125 0.0690 -0.2748 0.0039 -0.8503 0.0010 -1.1150 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0305 0.2251 3.7840 0.2679 0.0101 0.3592 0.0024 0.3704 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80930 0.07766 -3.80875 7.61805 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.569034 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0141 0.0034 1.3352 1.3353 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6668 -0.7122 0.0690 -0.2751 0.0039 -0.8506 0.0010 -1.1155 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0305 0.2243 3.7842 0.2685 0.0101 0.3592 0.0024 0.3709 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82879 0.04523 -3.83684 7.66563 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568848 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6668 -0.7124 0.0676 -0.2805 0.0039 -0.8513 0.0010 -1.1150 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0306 0.2252 3.7854 0.2675 0.0101 0.3590 0.0024 0.3703 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80813 -0.04702 -3.81044 7.61857 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568878 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0141 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6668 -0.7122 0.0694 -0.2737 0.0039 -0.8507 0.0010 -1.1150 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0305 0.2247 3.7837 0.2685 0.0101 0.3592 0.0024 0.3710 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82930 -0.07863 -3.83764 7.66694 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697143 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0381 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6568 -0.8119 0.1206 -0.2904 0.0081 -1.2937 0.0022 -1.7848 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0377 0.2595 3.8306 0.2809 0.0300 0.4169 0.0075 0.3816 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13160 -8.36028 3.13081 -6.26240 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697126 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0381 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6567 -0.8119 0.1200 -0.2919 0.0081 -1.2943 0.0022 -1.7857 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0377 0.2604 3.8312 0.2811 0.0300 0.4169 0.0075 0.3815 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13114 -8.36078 3.13081 -6.26194 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.025952 :SUM : SUM OF EIGENVALUES = -766.008817982 :XSUM : SUM OF EIGENVALUES = -766.565275162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1268506573 Phidc= 93.8388627491 Eimp-TrlogGimp= -42.9861949745 Tr(Sigma*G)/2-Phidc= -50.7120120918 = 17.5249722287 sum_i Sigma_oo(i)*n(i)/2= 43.3662300435 *n/2= 44.0891009022 :EORB -29.8181157432 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.641225651 0.000000000 0.000000000 23.641225651 :1S 001: 1S -5586.651432191 Ry :2S 001: 2S -975.842936034 Ry :2PP001: 2P* -934.623422359 Ry :2P 001: 2P -814.978745955 Ry :3S 001: 3S -227.562275034 Ry :3PP001: 3P* -209.124605344 Ry :3P 001: 3P -182.925166195 Ry :3DD001: 3D* -152.196937827 Ry :3D 001: 3D -146.536219923 Ry :4S 001: 4S -47.857726037 Ry :4PP001: 4P* -40.081534804 Ry :4P 001: 4P -33.885061222 Ry :4DD001: 4D* -21.153533260 Ry :4D 001: 4D -20.003378822 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.463695963 0.000000000 0.000000000 -24.463695963 :1S 002: 1S -5586.651435138 Ry :2S 002: 2S -975.842939588 Ry :2PP002: 2P* -934.623425781 Ry :2P 002: 2P -814.978749464 Ry :3S 002: 3S -227.562279703 Ry :3PP002: 3P* -209.124609921 Ry :3P 002: 3P -182.925170914 Ry :3DD002: 3D* -152.196942318 Ry :3D 002: 3D -146.536224457 Ry :4S 002: 4S -47.857732474 Ry :4PP002: 4P* -40.081541236 Ry :4P 002: 4P -33.885067785 Ry :4DD002: 4D* -21.153539795 Ry :4D 002: 4D -20.003385387 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.645303608 0.000000000 0.000000000 94.645303608 :1S 003: 1S -1169.832121880 Ry :2S 003: 2S -157.442758751 Ry :2PP003: 2P* -143.181025246 Ry :2P 003: 2P -138.153014925 Ry :3S 003: 3S -23.441605025 Ry :3PP003: 3P* -18.262826395 Ry :3P 003: 3P -17.492062889 Ry :3DD003: 3D* -8.405219460 Ry :3D 003: 3D -8.270725198 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.892916838 0.000000000 0.000000000 86.892916838 :1S 004: 1S -1169.831819177 Ry :2S 004: 2S -157.442441165 Ry :2PP004: 2P* -143.180709017 Ry :2P 004: 2P -138.152698427 Ry :3S 004: 3S -23.441285315 Ry :3PP004: 3P* -18.262506529 Ry :3P 004: 3P -17.491742878 Ry :3DD004: 3D* -8.404898376 Ry :3D 004: 3D -8.270404063 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.568239055 0.000000000 0.000000000 94.568239055 :1S 005: 1S -1169.832090918 Ry :2S 005: 2S -157.442727546 Ry :2PP005: 2P* -143.180994049 Ry :2P 005: 2P -138.152983727 Ry :3S 005: 3S -23.441574453 Ry :3PP005: 3P* -18.262795817 Ry :3P 005: 3P -17.492032327 Ry :3DD005: 3D* -8.405188833 Ry :3D 005: 3D -8.270694577 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.590150357 0.000000000 0.000000000 86.590150357 :1S 006: 1S -1169.831774275 Ry :2S 006: 2S -157.442397671 Ry :2PP006: 2P* -143.180665269 Ry :2P 006: 2P -138.152654721 Ry :3S 006: 3S -23.441244487 Ry :3PP006: 3P* -18.262465675 Ry :3P 006: 3P -17.491702091 Ry :3DD006: 3D* -8.404857503 Ry :3D 006: 3D -8.270363214 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.743821834 0.000000000 0.000000000 265.743821834 :1S 007: 1S -36.591518061 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.587180086 0.000000000 0.000000000 266.587180086 :1S 008: 1S -36.591366762 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.788655033 0.000000000 0.000000000 265.788655033 :1S 009: 1S -36.591514183 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.561778872 0.000000000 0.000000000 266.561778872 :1S 010: 1S -36.591258970 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.610332087 -180.024790909 -180.039700851 -1.789407991 :1S 011: 1S -36.638255889 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.639026582 -180.060339318 -180.044339487 1.828628423 :1S 012: 1S -36.638240944 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.740152 0.000000 5496469.132661 5504166.872813 :RTO002: 2 7697.754706 0.000000 5496469.130528 5504166.885234 :RTO003: 3 163.938134 0.000000 72195.838653 72359.776787 :RTO004: 4 163.917823 0.000000 72195.839382 72359.757206 :RTO005: 5 163.937933 0.000000 72195.838634 72359.776567 :RTO006: 6 163.917725 0.000000 72195.839241 72359.756966 :RTO007: 7 15.118727 0.000000 304.084522 319.203248 :RTO008: 8 15.117574 0.000000 304.084670 319.202244 :RTO009: 9 15.118725 0.000000 304.084564 319.203289 :RTO010: 10 15.117480 0.000000 304.084600 319.202079 :RTO011: 11 14.964654 0.000000 304.065540 319.030195 :RTO012: 12 14.964501 0.000000 304.065524 319.030025 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2876034 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2342232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2342254 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376443 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378154 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376257 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378581 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688956 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5690340 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688480 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5688781 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971430 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.02195 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2716012 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335435 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335373 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376515 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379000 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376507 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379058 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688747 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689428 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688710 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689660 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970626 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970656 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005373 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005262 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000054 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000602 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000188 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000348 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000304 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001272 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000204 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001438 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000775 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000506 :DIS : CHARGE DISTANCE ( 0.0005373 for atom 1 spin 1) 0.0001258 :BIG check (qbig,qrms,qtot) 0.179D-03 0.150D-03 0.126D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 13 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 7.587E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 2.351E-04 % Step History 1 2.0009E-02 6.1646E-01 6.0485E-01 1.0000E+00 2 2.7087E-02 1.0568E+00 8.2785E-01 1.0000E+00 3 3.0173E-02 1.2348E+00 3.8905E-01 1.0000E+00 4 2.8297E-02 5.9649E-01 1.9216E-01 1.0000E+00 5 3.3982E-02 7.8353E-01 3.1897E-01 1.0000E+00 6 4.2034E-02 9.3906E-01 4.0872E-01 1.0000E+00 7 4.8064E-02 9.5235E-01 3.7082E-01 1.0000E+00 8 5.2743E-02 9.5235E-01 3.3167E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 5 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.222658E+00 0.000000E+00 7.857633E-01 5.112304E+00 5.590777E+00 0.000000E+00 2 2.286136E-01 0.000000E+00 4.216899E-01 1.680316E+00 2.501933E+00 0.000000E+00 3 1.060883E-01 0.000000E+00 1.685640E-01 5.296307E-01 7.413570E-01 0.000000E+00 4 4.919898E-03 0.000000E+00 3.203304E-02 5.951159E-01 6.383375E-01 0.000000E+00 5 2.291786E-03 0.000000E+00 3.591332E-02 7.339299E-02 8.203117E-02 0.000000E+00 6 2.884147E-04 0.000000E+00 3.051184E-02 6.825522E-03 7.977576E-03 0.000000E+00 7 3.637641E-05 0.000000E+00 8.271411E-02 1.629690E-03 1.692200E-03 0.000000E+00 8 4.666434E-05 0.000000E+00 7.752968E-03 7.845614E-04 8.371925E-04 0.000000E+00 :INFO : / 0.268D+01 0.418D+01 :INFO : Ratio Explained 1.702E-05 Expected diagonalization 5.7209E+00 2.5000E-04 :INFO : Singular value 5.592E+00 Weight 1.000E+00 Projections 1.009E-03 -1.316E-03 :INFO : Singular value 2.502E+00 Weight 1.000E+00 Projections -5.604E-03 -9.994E-04 :INFO : Singular value 7.427E-01 Weight 1.000E+00 Projections 8.346E-03 7.113E-04 :INFO : Singular value 6.372E-01 Weight 1.000E+00 Projections 8.508E-03 1.177E-04 :INFO : Singular value 8.201E-02 Weight 1.000E+00 Projections -3.786E-03 8.467E-04 :INFO : Singular value 7.977E-03 Weight 9.990E-01 Projections 1.943E-03 -9.456E-03 :INFO : Singular value 1.692E-03 Weight 9.786E-01 Projections -4.266E-03 -6.856E-03 :INFO : Singular value 8.371E-04 Weight 9.181E-01 Projections -5.339E-03 -9.944E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 39.12 1.021E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 54.71 2.844E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.96 :INFO : Bounds 0.547D-01 0.200D+00 0.570D+00 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 5.63 RED 1.018 PRED 0.332 NEXT 0.263 COND 2.00E-01 :INFOA : Angle MSEC to MSR1 Full 67.23 Limited by Atoms F by Step F :DIRP : |MSR1|= 7.878E-05 |PRATT|= 3.187E-03 ANGLE= 64.6 DEGREES :DIRQ : |MSR1|= 1.228E-04 |PRATT|= 1.988E-03 ANGLE= 51.8 DEGREES :DIR : |MSR1|= 1.459E-04 |PRATT|= 3.756E-03 ANGLE= 61.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.055 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2714270 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376522 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378906 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376524 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378991 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688774 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689507 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688688 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689578 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970723 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27315885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.574 0.000 0.000 -6.574 partial forces :FOR002: 2.ATOM 7.094 0.000 0.000 7.094 partial forces :FOR003: 3.ATOM 2.780 0.000 0.000 2.780 partial forces :FOR004: 4.ATOM 2.502 0.000 0.000 2.502 partial forces :FOR005: 5.ATOM 2.873 0.000 0.000 2.873 partial forces :FOR006: 6.ATOM 2.553 0.000 0.000 2.553 partial forces :FOR007: 7.ATOM 83.198 0.000 0.000 -83.198 partial forces :FOR008: 8.ATOM 83.789 0.000 0.000 -83.789 partial forces :FOR009: 9.ATOM 83.202 0.000 0.000 -83.202 partial forces :FOR010: 10.ATOM 83.872 0.000 0.000 -83.872 partial forces :FOR011: 11.ATOM 84.607 59.862 59.786 0.776 partial forces :FOR012: 12.ATOM 84.712 59.859 59.935 -0.902 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.574 partial forces :FCA002: 2.ATOM 0.000 0.000 7.094 partial forces :FCA003: 3.ATOM 0.000 0.000 2.780 partial forces :FCA004: 4.ATOM 0.000 0.000 2.502 partial forces :FCA005: 5.ATOM 0.000 0.000 2.873 partial forces :FCA006: 6.ATOM 0.000 0.000 2.553 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.198 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.789 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.202 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.872 partial forces :FCA011: 11.ATOM 59.862 59.786 0.776 partial forces :FCA012: 12.ATOM 59.859 59.935 -0.902 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.573822960 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 7.093922372 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.779937754 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.501550105 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.873053916 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.553271139 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.197714536 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.788804214 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.202408964 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.871544883 partial forces :FGL011: 11.ATOM 59.862051008 59.785563829 0.775862590 partial forces :FGL012: 12.ATOM 59.858909213 59.934815753 -0.902308001 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE095: 95. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10466E+00 :EFG001: EFG = 4.53746 *10**21 V / m**2 V20 TOT/SRF= 3.92955 -0.07043 V22 TOT/SRF= 0.00974 0.00004 V22M TOT/SRF= -0.00133 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25899 -0.00133 0.00000 -2.25890 0.00000 0.00000 -0.00133 -2.27847 0.00000 0.00000 -2.27856 0.00000 0.00000 0.00000 4.53746 0.00000 0.00000 4.53746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0677 0.0000 -0.0677 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 3.9 :ETA001: ASYMM. ETA = 0.00433 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.51125 *10**21 V / m**2 V20 TOT/SRF= 3.90686 -0.07055 V22 TOT/SRF= 0.00111 0.00002 V22M TOT/SRF= 0.00139 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25451 0.00139 0.00000 -2.25385 0.00000 0.00000 0.00139 -2.25674 0.00000 0.00000 -2.25740 0.00000 0.00000 0.00000 4.51125 0.00000 0.00000 4.51125 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4791 0.0000 0.4791 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 25.6 :ETA002: ASYMM. ETA = 0.00079 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23910E+00 :EFG003: EFG = 6.51039 *10**21 V / m**2 V20 TOT/SRF= -5.55536 -0.03579 V22 TOT/SRF= 0.00798 0.00009 V22M TOT/SRF= 3.30299 0.02738 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21536 3.30299 0.00000 6.51039 0.00000 0.00000 3.30299 3.19941 0.00000 0.00000 -0.09561 0.00000 0.00000 0.00000 -6.41478 0.00000 0.00000 -6.41478 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9976 0.0000 0.9976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97063 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23940E+00 :EFG004: EFG = 6.54315 *10**21 V / m**2 V20 TOT/SRF= -5.56297 -0.03583 V22 TOT/SRF= -0.01243 -0.00009 V22M TOT/SRF= 3.33134 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19936 3.33134 0.00000 -0.11958 0.00000 0.00000 3.33134 3.22421 0.00000 0.00000 6.54315 0.00000 0.00000 0.00000 -6.42357 0.00000 0.00000 -6.42357 MAIN DIRECTIONS OF THE EFG 1.0000 0.9963 0.0000 -0.9963 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96345 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23912E+00 :EFG005: EFG = 6.50845 *10**21 V / m**2 V20 TOT/SRF= -5.55515 -0.03580 V22 TOT/SRF= 0.01196 0.00009 V22M TOT/SRF= -3.30115 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21923 -3.30115 0.00000 6.50845 0.00000 0.00000 -3.30115 3.19531 0.00000 0.00000 -0.09391 0.00000 0.00000 0.00000 -6.41454 0.00000 0.00000 -6.41454 MAIN DIRECTIONS OF THE EFG 1.0000 0.9964 0.0000 -0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97114 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23942E+00 :EFG006: EFG = 6.54387 *10**21 V / m**2 V20 TOT/SRF= -5.56415 -0.03583 V22 TOT/SRF= -0.01284 -0.00007 V22M TOT/SRF= -3.33138 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19962 -3.33138 0.00000 -0.11894 0.00000 0.00000 -3.33138 3.22530 0.00000 0.00000 6.54387 0.00000 0.00000 0.00000 -6.42493 0.00000 0.00000 -6.42493 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9962 0.0000 0.9962 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68767E+00 :EFG007: EFG = 8.24691 *10**21 V / m**2 V20 TOT/SRF= 7.14203 0.51746 V22 TOT/SRF= -0.00025 0.00011 V22M TOT/SRF= 0.07794 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12370 0.07794 0.00000 -4.20139 0.00000 0.00000 0.07794 -4.12321 0.00000 0.00000 -4.04551 0.00000 0.00000 0.00000 8.24691 0.00000 0.00000 8.24691 MAIN DIRECTIONS OF THE EFG 1.0000 0.9969 0.0000 -0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68790E+00 :EFG008: EFG = 8.29614 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51784 V22 TOT/SRF= 0.00409 -0.00008 V22M TOT/SRF= 0.04570 0.00077 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14398 0.04570 0.00000 -4.10218 0.00000 0.00000 0.04570 -4.15216 0.00000 0.00000 -4.19395 0.00000 0.00000 0.00000 8.29614 0.00000 0.00000 8.29614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9145 0.0000 0.9145 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.4 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68769E+00 :EFG009: EFG = 8.24703 *10**21 V / m**2 V20 TOT/SRF= 7.14214 0.51742 V22 TOT/SRF= 0.00142 0.00014 V22M TOT/SRF= -0.04743 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12209 -0.04743 0.00000 -4.07606 0.00000 0.00000 -0.04743 -4.12494 0.00000 0.00000 -4.17097 0.00000 0.00000 0.00000 8.24703 0.00000 0.00000 8.24703 MAIN DIRECTIONS OF THE EFG 1.0000 0.9705 0.0000 -0.9705 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.1 :ETA009: ASYMM. ETA = 0.01151 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29388 *10**21 V / m**2 V20 TOT/SRF= 7.18271 0.51786 V22 TOT/SRF= 0.00386 -0.00006 V22M TOT/SRF= -0.07896 -0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14308 -0.07896 0.00000 -4.06789 0.00000 0.00000 -0.07896 -4.15080 0.00000 0.00000 -4.22599 0.00000 0.00000 0.00000 8.29388 0.00000 0.00000 8.29388 MAIN DIRECTIONS OF THE EFG 1.0000 0.9523 0.0000 -0.9523 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75532 *10**21 V / m**2 V20 TOT/SRF= -5.94789 -0.47973 V22 TOT/SRF= -0.00015 0.00000 V22M TOT/SRF= -9.32127 -0.87276 V21 TOT/SRF= -0.07636 -0.00080 V21M TOT/SRF= -0.11414 -0.00142 3.43386 -9.32127 -0.07636 12.75532 0.00000 0.00000 -9.32127 3.43417 -0.11414 0.00000 -5.86909 0.00000 -0.07636 -0.11414 -6.86803 0.00000 0.00000 -6.88623 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0944 1.0000 0.9996 0.0963 -0.0019 -0.1907 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07974 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55255E+00 :EFG012: EFG = 12.75522 *10**21 V / m**2 V20 TOT/SRF= -5.94747 -0.47971 V22 TOT/SRF= 0.00073 -0.00001 V22M TOT/SRF= -9.32141 -0.87277 V21 TOT/SRF= 0.07407 0.00076 V21M TOT/SRF= 0.11661 0.00146 3.43450 -9.32141 0.07407 12.75522 0.00000 0.00000 -9.32141 3.43304 0.11661 0.00000 -5.86942 0.00000 0.07407 0.11661 -6.86754 0.00000 0.00000 -6.88580 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0944 -0.9999 0.9996 -0.0966 -0.0022 0.1910 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07968 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.576021922 0.000000000 0.000000000 -30.576021922 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.209551906 0.000000000 0.000000000 31.209551906 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.786154318 0.000000000 0.000000000 -91.786154318 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.347248308 0.000000000 0.000000000 -84.347248308 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.823539306 0.000000000 0.000000000 -91.823539306 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.129654820 0.000000000 0.000000000 -84.129654820 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.935143882 0.000000000 0.000000000 -348.935143882 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.380018980 0.000000000 0.000000000 -350.380018980 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.976395364 0.000000000 0.000000000 -348.976395364 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.397203702 0.000000000 0.000000000 -350.397203702 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.240347236 239.892123596 239.852111021 2.597511925 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.329169919 239.915312860 239.953547747 -2.687589329 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254679E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254679E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254711E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254711E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534263E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534263E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540401E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540401E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534360E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534360E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540309E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540309E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8237291E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8237291E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8214316E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8214316E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8237008E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8237008E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8215259E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8215259E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444967E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444967E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444980E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444980E-02 :DEN : DENSITY INTEGRAL = -154607.58418723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62168 0.62168 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16706 0.62168 -0.45462 v5,v5c,v5x 0.16706 0.62168 -0.45462 :VZERY:v0,v0c,v0x -1.94260 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06892 0.52203 -0.59095 v5,v5c,v5x -0.06892 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 139 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 153 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 172 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 162 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 178 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 169 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 162 LOCAL ORBITAL :E1_0006: E( 1)= -0.6121 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 177 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 196 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 196 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 194 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 194 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 193 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984534 -6.2984507 -6.2984505 -6.2984481 -6.2981523 :EIG00006: -6.2981522 -6.2981508 -6.2981507 -3.6852963 -3.6852843 :EIG00011: -3.6852828 -3.6852776 -3.6852688 -3.6852674 -3.6852503 :EIG00016: -3.6852473 -3.6852024 -3.6852000 -3.6851987 -3.6851962 :EIG00021: -3.6851884 -3.6851838 -3.6851820 -3.6851807 -3.6851382 :EIG00026: -3.6851026 -3.6850860 -3.6850856 -3.6850796 -3.6850616 :EIG00031: -3.6850614 -3.6850468 -3.6784938 -3.6784886 -3.6784855 :EIG00036: -3.6784744 -3.6784486 -3.6784402 -3.6784392 -3.6784369 :EIG00041: -3.6771489 -3.6771364 -3.6771320 -3.6771289 -3.6771266 :EIG00046: -3.6771219 -3.6771181 -3.6771150 -3.6771144 -3.6771122 :EIG00051: -3.6771084 -3.6771063 -3.6771006 -3.6770938 -3.6770911 :EIG00056: -3.6770892 -3.6681685 -3.6681681 -3.6681655 -3.6681584 :EIG00061: -3.6681550 -3.6681422 -3.6681233 -3.6681021 -3.1244037 :EIG00066: -3.1244004 -3.1243985 -3.1243935 -3.1243787 -3.1243742 :EIG00071: -3.1243679 -3.1243620 -3.1230701 -3.1230675 -3.1230401 :EIG00076: -3.1230388 -3.1230289 -3.1230218 -3.1230217 -3.1230112 :EIG00081: -3.1184709 -3.1184444 -3.1184382 -3.1184052 -3.1183785 :EIG00086: -3.1183784 -3.1183611 -3.1183602 -1.9415840 -1.9413321 :EIG00091: -1.9409150 -1.9405471 -1.9377500 -1.9373922 -1.9370308 :EIG00096: -1.9369042 -1.9367793 -1.9367649 -1.9367023 -1.9365710 :EIG00101: -1.9358692 -1.9358658 -1.9358627 -1.9358612 -0.8931898 :EIG00106: -0.8923902 -0.8912759 -0.8905045 -0.8340970 -0.8340933 :EIG00111: -0.8339988 -0.8339959 -0.8016297 -0.8015892 -0.8015700 :EIG00116: -0.8014606 -0.8005863 -0.8005699 -0.8004670 -0.8004650 :EIG00121: -0.7471486 -0.7459537 -0.7415856 -0.7413393 -0.7413322 :EIG00126: -0.7392433 -0.7392421 -0.7339976 -0.7250819 -0.7229416 :EIG00131: -0.7229394 -0.7220335 -0.7205081 -0.7205068 -0.7196715 :EIG00136: -0.7195534 -0.6442085 -0.6442069 -0.6416846 -0.6416651 :EIG00141: -0.6372514 -0.6372137 -0.6322333 -0.6322186 -0.6277964 :EIG00146: -0.6277914 -0.6258222 -0.6258157 -0.6236673 -0.6236518 :EIG00151: -0.6223628 -0.6223191 -0.6200603 -0.6199425 -0.6176842 :EIG00156: -0.6174897 -0.6144541 -0.6142000 -0.6141046 -0.6119066 :EIG00161: -0.6090612 -0.6078718 -0.6042414 -0.6023614 -0.6017099 :EIG00166: -0.6014027 -0.6013423 -0.6011098 -0.6002935 -0.5980817 :EIG00171: -0.5979846 -0.5969832 -0.5964667 -0.5960786 -0.5960576 :EIG00176: -0.5947866 -0.5920143 -0.5919814 -0.5896706 -0.5896248 :EIG00181: -0.5799866 -0.5748078 -0.5740351 -0.5731625 -0.0333180 :EIG00186: -0.0333100 -0.0333086 -0.0332821 -0.0286495 -0.0286370 :EIG00191: -0.0286283 -0.0286234 0.0583948 0.0584018 0.0597147 :EIG00196: 0.0597151 0.1404240 0.1404432 0.1413011 0.1413652 :EIG00201: 0.1431652 0.1432200 0.1442017 0.1442123 0.1613219 :EIG00206: 0.1617589 0.1638459 0.1663404 0.1693380 0.1693395 :EIG00211: 0.1726995 0.1726998 0.1871947 0.1873951 0.1879489 :EIG00216: 0.1885492 0.1917634 0.1921142 0.1926124 0.1929900 :EIG00221: 0.2249201 0.2340679 0.2448104 0.2496248 0.2687175 :EIG00226: 0.2687949 0.2692718 0.2693067 0.2697300 0.2701789 :EIG00231: 0.2706984 0.2724184 0.3100152 0.3103155 0.3173817 :EIG00236: 0.3184648 0.3318077 0.3318599 0.3333532 0.3341422 :EIG00241: 0.3355964 0.3356907 0.3365060 0.3378073 0.3378864 :EIG00246: 0.3385351 0.3394141 0.3436090 0.3445675 0.3461149 :EIG00251: 0.3468741 0.3474532 0.3539487 0.3600956 0.3602217 :EIG00256: 0.3630710 0.3643169 0.3685899 0.3718422 0.3723155 :EIG00261: 0.3734600 0.3756350 0.3794720 0.3814633 0.3816034 :EIG00266: 0.3844510 0.3861470 0.3906820 0.3927508 0.3935325 :EIG00271: 0.3953785 0.3958020 0.3961220 0.3977644 0.3989676 :EIG00276: 0.3994459 0.3996323 0.3998004 0.4021453 0.4027105 :EIG00281: 0.4081880 0.4082890 0.4148005 0.4148147 0.4812155 :EIG00286: 0.4812506 0.4874226 0.4876063 0.4960368 0.4962344 :EIG00291: 0.5010851 0.5012828 0.5017565 0.5017719 0.5021693 :EIG00296: 0.5022377 0.5774043 0.5776976 0.5780609 0.5784520 :EIG00301: 0.5792991 0.5801937 0.5803608 0.5805398 0.6606159 :EIG00306: 0.6606303 0.6614179 0.6615485 0.6855950 0.6904270 :EIG00311: 0.6931759 0.6933418 0.7647660 0.7679549 0.7720286 :EIG00316: 0.7778170 0.7834833 0.7836827 0.7874650 0.7901612 :EIG00321: 0.7908740 0.7971457 0.8000699 0.8155262 0.8407456 :EIG00326: 0.8407791 0.8561707 0.8562333 0.8808895 0.8809623 :EIG00331: 0.8843817 0.8969186 0.9019294 0.9027054 0.9042121 :EIG00336: 0.9127618 0.9202487 0.9229279 0.9404330 0.9582845 :EIG00341: 0.9674203 0.9675812 0.9675962 0.9677942 0.9693730 :EIG00346: 0.9695685 0.9700392 0.9705043 0.9852651 1.0017442 :EIG00351: 1.0031771 1.0046686 1.0060748 1.0065276 1.0159639 :EIG00356: 1.0165669 1.0170458 1.0170712 1.0220548 1.0222929 :EIG00361: 1.0223063 1.0223805 1.0275855 1.0306415 1.0321965 :EIG00366: 1.0398951 1.0470377 1.0534119 1.0561949 1.0563249 :EIG00371: 1.0772457 1.0778166 1.0921099 1.1004735 1.1099172 :EIG00376: 1.1156506 1.1237272 1.1249742 1.1419231 1.1463127 :EIG00381: 1.1463740 1.1486987 1.1494062 1.1519423 1.1596147 :EIG00386: 1.1716786 1.1722446 1.1742400 1.1750691 1.1755555 :EIG00391: 1.1766498 1.1769411 1.1776106 1.1785909 1.1788267 :EIG00396: 1.1806083 1.1892190 1.1894074 1.1900307 1.1929707 :EIG00401: 1.1930112 1.1933967 1.1937957 1.1946789 1.2014064 :EIG00406: 1.2080559 1.2136314 1.2160309 1.2441310 1.2448549 :EIG00411: 1.2769019 1.2790454 1.2817692 1.2853733 1.2874009 :EIG00416: 1.2956485 1.2985685 1.3107012 1.3244893 1.3274425 :EIG00421: 1.3351364 1.3385177 1.3407834 1.3417331 1.3446657 :EIG00426: 1.3592803 1.3603447 1.3905418 1.4081759 1.4082316 :EIG00431: 1.4083392 1.4083440 1.4231616 1.4232803 1.4416146 :EIG00436: 1.4432733 1.4617348 1.4654176 1.4661020 1.4715771 :EIG00441: 1.4720394 1.4734901 1.4875444 1.4931535 1.4951304 :EIG00446: 1.4979939 1.4997818 1.5147355 1.5293022 1.5357715 :EIG00451: 1.5384427 1.5442123 1.5583238 1.5607394 1.5622451 :EIG00456: 1.5630296 1.5632121 1.5677028 1.5692610 1.5699754 :EIG00461: 1.5726795 1.5732942 1.5751041 1.5752088 1.5948407 :EIG00466: 1.5969394 1.6148310 1.6198066 1.6238504 1.6362290 :EIG00471: 1.6505708 1.6509104 1.6606218 1.6711901 1.6771352 :EIG00476: 1.6826634 1.6831769 1.6860842 1.6877807 1.7015997 :EIG00481: 1.7133807 1.7190940 1.7274704 1.7491783 1.7717106 :EIG00486: 1.7745240 1.8005966 1.8008878 1.8044262 1.8056201 :EIG00491: 1.8213627 1.8229422 1.8286197 1.8318787 1.8320343 :EIG00496: 1.8515398 1.8568170 1.8579734 1.8690398 1.8794950 :EIG00501: 1.8950687 1.9016393 1.9023797 1.9076955 1.9112173 :EIG00506: 1.9114472 1.9257792 1.9407360 1.9440978 1.9470054 :EIG00511: 1.9487445 1.9499836 1.9606625 1.9617356 1.9725524 :EIG00516: 1.9787579 1.9801233 1.9824912 1.9866898 1.9964410 :EIG00521: 2.0051112 2.0113800 2.0120331 2.0122306 2.0187630 :EIG00526: 2.0189834 2.0231434 2.0277019 2.0297099 2.0308411 :EIG00531: 2.0336388 2.0361318 2.0399897 2.0410363 2.0412010 :EIG00536: 2.0442993 2.0476742 2.0506259 2.0555030 2.0589164 :EIG00541: 2.0606343 2.0697576 2.0775046 2.0783785 2.0852425 :EIG00546: 2.0868184 2.0899038 2.0931707 2.0973734 2.0993031 :EIG00551: 2.1021390 2.1032076 2.1035798 2.1106832 2.1111699 :EIG00556: 2.1148824 2.1155807 2.1164074 2.1165697 2.1265015 :EIG00561: 2.1276947 2.1292696 2.1299267 2.1414369 2.1426962 :EIG00566: 2.1448558 2.1486837 2.1554536 2.1646427 2.1708495 :EIG00571: 2.1737104 2.1817066 2.1956787 2.1972356 2.2056450 :EIG00576: 2.2271997 2.2536519 2.2556473 2.2621885 2.2649459 :EIG00581: 2.2652231 2.2715577 2.2730253 2.2765436 2.2785088 :EIG00586: 2.2786856 2.2797164 2.2951272 2.2960665 2.2981218 :EIG00591: 2.2982663 2.3056894 2.3073657 2.3120471 2.3130783 :EIG00596: 2.3167565 2.3172443 2.3178634 2.3322191 2.3348105 :EIG00601: 2.3431154 2.3484465 2.3493516 2.3508349 2.3570727 :EIG00606: 2.3577009 2.3592371 2.3614932 2.3617296 2.3631059 :EIG00611: 2.3684993 2.3732385 2.3798250 2.3812828 2.3886458 :EIG00616: 2.3923434 2.3996201 2.3997772 2.4005985 2.4025621 :EIG00621: 2.4066485 2.4125244 2.4135102 2.4152641 2.4171933 :EIG00626: 2.4186602 2.4233367 2.4234356 2.4367456 2.4367653 :EIG00631: 2.4403740 2.4419823 2.4460387 2.4468425 2.4599243 :EIG00636: 2.4629461 2.4639001 2.4642559 2.4729480 2.4754667 :EIG00641: 2.4770099 2.4796632 2.4816434 2.4861025 2.4889154 :EIG00646: 2.4889926 2.4957813 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984534 -6.2984534 -6.2984507 -6.2984507 -6.2984505 -6.2984505 -6.2984481 -6.2984481 -6.2981523 -6.2981523 -6.2981522 -6.2981522 -6.2981508 -6.2981508 -6.2981507 -6.2981507 -3.8134962 -3.8134962 -3.8134703 -3.8134703 -3.8134578 -3.8134578 -3.8134315 -3.8134315 -3.8134310 -3.8134310 -3.8134194 -3.8134194 -3.8134180 -3.8134180 -3.8134146 -3.8134146 -3.8133268 -3.8133268 -3.8133217 -3.8133217 -3.8133122 -3.8133122 -3.8133046 -3.8133046 -3.8132507 -3.8132507 -3.8132455 -3.8132455 -3.8132446 -3.8132446 -3.8132434 -3.8132434 -3.8044909 -3.8044909 -3.8044782 -3.8044782 -3.8044729 -3.8044729 -3.8044655 -3.8044655 -3.8044627 -3.8044627 -3.8044604 -3.8044604 -3.8044576 -3.8044576 -3.8044423 -3.8044423 -3.7062456 -3.7062455 -3.7060875 -3.7060875 -3.7059661 -3.7059661 -3.7059435 -3.7059434 -3.7052226 -3.7052225 -3.7051001 -3.7051001 -3.7050980 -3.7050979 -3.7049349 -3.7049348 -3.5868207 -3.5868207 -3.5867998 -3.5867998 -3.5867850 -3.5867850 -3.5867650 -3.5867650 -3.5867334 -3.5867334 -3.5867236 -3.5867236 -3.5867211 -3.5867211 -3.5867176 -3.5867176 -3.5827194 -3.5827194 -3.5827049 -3.5827049 -3.5827021 -3.5827021 -3.5826700 -3.5826700 -3.5826549 -3.5826549 -3.5826471 -3.5826471 -3.5826456 -3.5826456 -3.5826438 -3.5826438 -3.5815564 -3.5815564 -3.5815481 -3.5815481 -3.5815378 -3.5815378 -3.5815352 -3.5815352 -3.5815120 -3.5815120 -3.5815005 -3.5815005 -3.5814984 -3.5814984 -3.5814925 -3.5814925 -3.5739894 -3.5739894 -3.5739776 -3.5739776 -3.5739731 -3.5739731 -3.5739678 -3.5739678 -3.5739642 -3.5739642 -3.5739609 -3.5739609 -3.5739548 -3.5739548 -3.5739337 -3.5739337 -2.8440800 -2.8440800 -2.8440239 -2.8440239 -2.8439918 -2.8439918 -2.8439324 -2.8439324 -2.8415011 -2.8415011 -2.8414588 -2.8414588 -2.8414498 -2.8414498 -2.8414386 -2.8414386 -2.8387115 -2.8387115 -2.8386509 -2.8386509 -2.8386163 -2.8386163 -2.8386029 -2.8386029 -2.8383630 -2.8383630 -2.8383521 -2.8383521 -2.8383190 -2.8383190 -2.8383049 -2.8383048 -1.9415838 -1.9415838 -1.9413309 -1.9413309 -1.9409119 -1.9409119 -1.9405419 -1.9405419 -1.9377495 -1.9377495 -1.9373900 -1.9373900 -1.9370280 -1.9370280 -1.9369026 -1.9369026 -1.9367792 -1.9367792 -1.9367647 -1.9367647 -1.9367013 -1.9367013 -1.9365680 -1.9365680 -1.9358692 -1.9358692 -1.9358658 -1.9358658 -1.9358627 -1.9358627 -1.9358612 -1.9358612 -0.8936240 -0.8936240 -0.8928256 -0.8928256 -0.8917166 -0.8917166 -0.8909520 -0.8909520 -0.8347706 -0.8347706 -0.8347676 -0.8347676 -0.8346674 -0.8346674 -0.8346659 -0.8346659 -0.8044212 -0.8044212 -0.8044058 -0.8044058 -0.8043643 -0.8043643 -0.8043222 -0.8043222 -0.7981017 -0.7981017 -0.7980712 -0.7980712 -0.7980574 -0.7980574 -0.7980440 -0.7980440 -0.7487173 -0.7487173 -0.7477090 -0.7477090 -0.7434984 -0.7434984 -0.7423193 -0.7423193 -0.7423125 -0.7423125 -0.7403305 -0.7403305 -0.7403124 -0.7403124 -0.7360586 -0.7360586 -0.7259959 -0.7259959 -0.7245934 -0.7245934 -0.7245809 -0.7245809 -0.7238148 -0.7238148 -0.7225084 -0.7225084 -0.7224674 -0.7224674 -0.7207748 -0.7207748 -0.7205643 -0.7205643 -0.6760835 -0.6760835 -0.6760789 -0.6760789 -0.6743440 -0.6743440 -0.6742906 -0.6742906 -0.6639993 -0.6639993 -0.6636379 -0.6636379 -0.6628778 -0.6628778 -0.6615403 -0.6615403 -0.6594306 -0.6594306 -0.6589913 -0.6589913 -0.6573392 -0.6573392 -0.6569175 -0.6569175 -0.6552307 -0.6552307 -0.6551334 -0.6551334 -0.6546164 -0.6546164 -0.6544643 -0.6544643 -0.6110498 -0.6110498 -0.6110463 -0.6110463 -0.6109146 -0.6109146 -0.6109123 -0.6109123 -0.5946720 -0.5946720 -0.5945414 -0.5945414 -0.5940219 -0.5940218 -0.5936208 -0.5936208 -0.5924807 -0.5924807 -0.5917513 -0.5917513 -0.5916100 -0.5916100 -0.5902584 -0.5902584 -0.5852575 -0.5852575 -0.5847220 -0.5847220 -0.5845023 -0.5845023 -0.5835789 -0.5835789 -0.5823631 -0.5823631 -0.5814354 -0.5814354 -0.5796340 -0.5796340 -0.5786325 -0.5786325 -0.5779986 -0.5779986 -0.5774471 -0.5774471 -0.5759065 -0.5759065 -0.5751545 -0.5751545 -0.5725180 -0.5725180 -0.5724407 -0.5724407 -0.5716960 -0.5716960 -0.5715972 -0.5715972 -0.5646725 -0.5646725 -0.5593521 -0.5593521 -0.5573886 -0.5573886 -0.5572748 -0.5572748 -0.0346084 -0.0346084 -0.0345998 -0.0345998 -0.0345985 -0.0345985 -0.0345764 -0.0345764 -0.0313213 -0.0313213 -0.0313108 -0.0313108 -0.0313003 -0.0313003 -0.0312986 -0.0312986 0.0589389 0.0589389 0.0589466 0.0589466 0.0603134 0.0603134 0.0603151 0.0603151 0.1326892 0.1326892 0.1326905 0.1326905 0.1329552 0.1329552 0.1329729 0.1329729 0.1462097 0.1462097 0.1462691 0.1462691 0.1464306 0.1464306 0.1464866 0.1464866 0.1579815 0.1579815 0.1583016 0.1583016 0.1600742 0.1600742 0.1621914 0.1621914 0.1725496 0.1725496 0.1727968 0.1727968 0.1734242 0.1734243 0.1739061 0.1739061 0.1748347 0.1748348 0.1755209 0.1755209 0.1757936 0.1757936 0.1758268 0.1758268 0.2055872 0.2055872 0.2059058 0.2059058 0.2064632 0.2064632 0.2069560 0.2069560 0.2285064 0.2285065 0.2366057 0.2366057 0.2455103 0.2455104 0.2490469 0.2490469 0.2603235 0.2603235 0.2607640 0.2607640 0.2628702 0.2628702 0.2650152 0.2650152 0.2730974 0.2730974 0.2733870 0.2733870 0.2740543 0.2740543 0.2743263 0.2743263 0.3098319 0.3098319 0.3101637 0.3101637 0.3169310 0.3169310 0.3180864 0.3180865 0.3312833 0.3312833 0.3317377 0.3317377 0.3333523 0.3333523 0.3338513 0.3338513 0.3338763 0.3338763 0.3344277 0.3344278 0.3357322 0.3357323 0.3369833 0.3369833 0.3387956 0.3387956 0.3394509 0.3394509 0.3401320 0.3401320 0.3442262 0.3442262 0.3447731 0.3447731 0.3455749 0.3455749 0.3465357 0.3465358 0.3474708 0.3474708 0.3542176 0.3542176 0.3583254 0.3583254 0.3586574 0.3586574 0.3615492 0.3615492 0.3626484 0.3626485 0.3691020 0.3691020 0.3719803 0.3719803 0.3723797 0.3723797 0.3734390 0.3734391 0.3756750 0.3756750 0.3779386 0.3779386 0.3799319 0.3799319 0.3807490 0.3807490 0.3842405 0.3842405 0.3846901 0.3846901 0.3906123 0.3906123 0.3920688 0.3920688 0.3925348 0.3925348 0.3946966 0.3946966 0.3949697 0.3949697 0.3969566 0.3969566 0.3970353 0.3970353 0.3989508 0.3989508 0.3999143 0.3999143 0.4001402 0.4001402 0.4009928 0.4009928 0.4021310 0.4021310 0.4037338 0.4037338 0.4081575 0.4081575 0.4083337 0.4083337 0.4147601 0.4147601 0.4148732 0.4148732 0.4707126 0.4707126 0.4771135 0.4771135 0.4848040 0.4848040 0.4885530 0.4885530 0.4903317 0.4903317 0.4939247 0.4939247 0.4985177 0.4985177 0.5006981 0.5006981 0.5085490 0.5085490 0.5094154 0.5094154 0.5125408 0.5125408 0.5159829 0.5159829 0.5613769 0.5613769 0.5619971 0.5619971 0.5625904 0.5625904 0.5627810 0.5627810 0.5922723 0.5922723 0.5929347 0.5929347 0.5934602 0.5934602 0.5935266 0.5935266 0.6645347 0.6645347 0.6645802 0.6645802 0.6653174 0.6653174 0.6653386 0.6653386 0.6900480 0.6900480 0.6951938 0.6951938 0.6982258 0.6982258 0.6985270 0.6985270 0.7647698 0.7647698 0.7683226 0.7683226 0.7720469 0.7720469 0.7779814 0.7779814 0.7839762 0.7839762 0.7864771 0.7864771 0.7918226 0.7918226 0.7945417 0.7945417 0.7949968 0.7949968 0.7972053 0.7972053 0.8014902 0.8014902 0.8155712 0.8155712 0.8408032 0.8408032 0.8408534 0.8408534 0.8563041 0.8563041 0.8563809 0.8563809 0.8810610 0.8810610 0.8811530 0.8811530 0.8843727 0.8843727 0.8968508 0.8968508 0.9021296 0.9021296 0.9029172 0.9029172 0.9042194 0.9042194 0.9127319 0.9127319 0.9202578 0.9202578 0.9229131 0.9229131 0.9404450 0.9404450 0.9583031 0.9583031 0.9673988 0.9673988 0.9675718 0.9675719 0.9676336 0.9676336 0.9677846 0.9677846 0.9732387 0.9732387 0.9734692 0.9734692 0.9739542 0.9739543 0.9744104 0.9744104 0.9852831 0.9852831 1.0017099 1.0017099 1.0031898 1.0031898 1.0045658 1.0045658 1.0059159 1.0059159 1.0064996 1.0064996 1.0159054 1.0159054 1.0160257 1.0160257 1.0173410 1.0173410 1.0182419 1.0182419 1.0221746 1.0221746 1.0223475 1.0223475 1.0225884 1.0225884 1.0226542 1.0226542 1.0277273 1.0277273 1.0307248 1.0307248 1.0324198 1.0324198 1.0401034 1.0401034 1.0473289 1.0473289 1.0535714 1.0535714 1.0563156 1.0563156 1.0564889 1.0564889 1.0772443 1.0772443 1.0779079 1.0779079 1.0921012 1.0921012 1.1004655 1.1004655 1.1098847 1.1098847 1.1155702 1.1155702 1.1228957 1.1228957 1.1257719 1.1257719 1.1420467 1.1420467 1.1461011 1.1461011 1.1462484 1.1462484 1.1488807 1.1488807 1.1496318 1.1496318 1.1523906 1.1523906 1.1598416 1.1598416 1.1717195 1.1717195 1.1722194 1.1722194 1.1742982 1.1742982 1.1747577 1.1747577 1.1757912 1.1757912 1.1768102 1.1768102 1.1768487 1.1768487 1.1777539 1.1777539 1.1787453 1.1787453 1.1789261 1.1789261 1.1806579 1.1806579 1.1890457 1.1890457 1.1893719 1.1893719 1.1900398 1.1900398 1.1927862 1.1927862 1.1931398 1.1931398 1.1934381 1.1934381 1.1938570 1.1938570 1.1948879 1.1948879 1.2014070 1.2014070 1.2083375 1.2083375 1.2134925 1.2134925 1.2163828 1.2163828 1.2440766 1.2440766 1.2449899 1.2449899 1.2768957 1.2768957 1.2790546 1.2790546 1.2817482 1.2817482 1.2853850 1.2853850 1.2873738 1.2873738 1.2956684 1.2956684 1.2985903 1.2985903 1.3107154 1.3107154 1.3244637 1.3244637 1.3273763 1.3273763 1.3351802 1.3351802 1.3384869 1.3384869 1.3408078 1.3408078 1.3417538 1.3417538 1.3446846 1.3446846 1.3592594 1.3592594 1.3603448 1.3603448 1.3905582 1.3905582 1.4082205 1.4082205 1.4082335 1.4082335 1.4083771 1.4083771 1.4083941 1.4083941 1.4222005 1.4222005 1.4222958 1.4222958 1.4401048 1.4401048 1.4426332 1.4426332 1.4603818 1.4603818 1.4656075 1.4656075 1.4665598 1.4665598 1.4699829 1.4699829 1.4713434 1.4713434 1.4721226 1.4721226 1.4825747 1.4825747 1.4877699 1.4877699 1.4938595 1.4938595 1.4948275 1.4948275 1.4968156 1.4968156 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043314.0399 1.0272 1.0271 1.0246 0.6741 1.2462 0.7312 1.2700 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0346 -6.1638 5.8431 -3.1097 0.2262 -0.3487 14.0005 -3.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1330 0.1940 0.1308 0.2135 4.8171 0.4242 0.0394 0.2523 QXX QXY QYY QZZ UP TO R :VZZ001: -2.30617 -0.00262 -2.32001 4.62617 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232587 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043314.0399 1.0272 1.0271 1.0246 0.6741 1.2462 0.7312 1.2700 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0350 -6.1627 5.8430 -3.1097 0.2277 -0.3467 14.0005 -3.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1327 0.1933 0.1308 0.2140 4.8156 0.4239 0.0393 0.2527 QXX QXY QYY QZZ UP TO R :VZZ002: -2.31270 0.00265 -2.32057 4.63327 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537846 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7791 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9186 -1.9329 5.2493 -0.6200 0.0100 -0.4562 0.0016 -0.6032 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0334 0.2916 0.1587 0.2960 0.1506 0.2798 0.0127 0.2831 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20257 3.28246 3.18498 -6.38755 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538124 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9184 -1.9327 5.2496 -0.6197 0.0100 -0.4586 0.0016 -0.5994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0334 0.2944 0.1586 0.2956 0.1511 0.2803 0.0127 0.2823 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18518 3.31142 3.21207 -6.39725 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537788 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9186 -1.9328 5.2493 -0.6200 0.0101 -0.4543 0.0016 -0.6024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0334 0.2914 0.1587 0.2958 0.1506 0.2798 0.0127 0.2825 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20500 -3.28143 3.18290 -6.38790 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.537996 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4080 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9184 -1.9327 5.2493 -0.6197 0.0099 -0.4601 0.0016 -0.6005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0334 0.2946 0.1586 0.2960 0.1511 0.2801 0.0127 0.2822 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18689 -3.31102 3.21036 -6.39725 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568888 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6683 -0.7118 0.1353 -0.1554 0.0028 -1.1672 0.0007 -1.5784 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0290 0.2215 3.7177 0.2575 0.0112 0.3773 0.0027 0.3895 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80971 0.07765 -3.80909 7.61880 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.569022 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6686 -0.7115 0.1486 -0.1440 0.0029 -1.1603 0.0007 -1.5761 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0287 0.2220 3.7046 0.2590 0.0112 0.3773 0.0027 0.3893 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82910 0.04525 -3.83720 7.66629 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568895 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6685 -0.7118 0.1387 -0.1523 0.0028 -1.1607 0.0007 -1.5717 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0289 0.2195 3.7143 0.2573 0.0112 0.3769 0.0027 0.3891 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80806 -0.04704 -3.81028 7.61834 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568942 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6685 -0.7115 0.1459 -0.1466 0.0028 -1.1670 0.0007 -1.5827 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0288 0.2227 3.7073 0.2588 0.0112 0.3776 0.0027 0.3895 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82909 -0.07861 -3.83750 7.66658 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697187 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6579 -0.8114 0.2480 -0.1550 0.0064 -1.6343 0.0019 -2.1447 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0365 0.2610 3.7032 0.2742 0.0317 0.4266 0.0079 0.3976 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13183 -8.36190 3.13111 -6.26294 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697193 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6579 -0.8114 0.2477 -0.1554 0.0064 -1.6351 0.0019 -2.1451 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0366 0.2616 3.7035 0.2746 0.0317 0.4268 0.0079 0.3977 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13147 -8.36242 3.13106 -6.26253 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.010218 :SUM : SUM OF EIGENVALUES = -766.010103727 :XSUM : SUM OF EIGENVALUES = -766.587586048 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.121728502 Phidc= 93.8181472385 Eimp-TrlogGimp= -42.9382580336 Tr(Sigma*G)/2-Phidc= -50.6964187365 = 17.5240139241 sum_i Sigma_oo(i)*n(i)/2= 43.3615346394 *n/2= 44.0769576016 :EORB -29.8089470186 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.860543117 0.000000000 0.000000000 23.860543117 :1S 001: 1S -5586.651387229 Ry :2S 001: 2S -975.842891918 Ry :2PP001: 2P* -934.623377993 Ry :2P 001: 2P -814.978701749 Ry :3S 001: 3S -227.562234480 Ry :3PP001: 3P* -209.124564458 Ry :3P 001: 3P -182.925125883 Ry :3DD001: 3D* -152.196896586 Ry :3D 001: 3D -146.536178846 Ry :4S 001: 4S -47.857695655 Ry :4PP001: 4P* -40.081504539 Ry :4P 001: 4P -33.885032294 Ry :4DD001: 4D* -21.153504630 Ry :4D 001: 4D -20.003350605 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.255258213 0.000000000 0.000000000 -24.255258213 :1S 002: 1S -5586.651402068 Ry :2S 002: 2S -975.842907359 Ry :2PP002: 2P* -934.623393312 Ry :2P 002: 2P -814.978717147 Ry :3S 002: 3S -227.562250144 Ry :3PP002: 3P* -209.124580140 Ry :3P 002: 3P -182.925141489 Ry :3DD002: 3D* -152.196912293 Ry :3D 002: 3D -146.536194542 Ry :4S 002: 4S -47.857708330 Ry :4PP002: 4P* -40.081517143 Ry :4P 002: 4P -33.885044360 Ry :4DD002: 4D* -21.153516519 Ry :4D 002: 4D -20.003362321 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.587401665 0.000000000 0.000000000 94.587401665 :1S 003: 1S -1169.832112431 Ry :2S 003: 2S -157.442749453 Ry :2PP003: 2P* -143.181015919 Ry :2P 003: 2P -138.153005603 Ry :3S 003: 3S -23.441596052 Ry :3PP003: 3P* -18.262817419 Ry :3P 003: 3P -17.492053922 Ry :3DD003: 3D* -8.405210482 Ry :3D 003: 3D -8.270716223 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.858220488 0.000000000 0.000000000 86.858220488 :1S 004: 1S -1169.831823019 Ry :2S 004: 2S -157.442444339 Ry :2PP004: 2P* -143.180712293 Ry :2P 004: 2P -138.152701685 Ry :3S 004: 3S -23.441287594 Ry :3PP004: 3P* -18.262508809 Ry :3P 004: 3P -17.491745129 Ry :3DD004: 3D* -8.404900616 Ry :3D 004: 3D -8.270406292 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.665150928 0.000000000 0.000000000 94.665150928 :1S 005: 1S -1169.832098064 Ry :2S 005: 2S -157.442734929 Ry :2PP005: 2P* -143.181001396 Ry :2P 005: 2P -138.152991080 Ry :3S 005: 3S -23.441582135 Ry :3PP005: 3P* -18.262803496 Ry :3P 005: 3P -17.492040016 Ry :3DD005: 3D* -8.405196522 Ry :3D 005: 3D -8.270702269 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.662588079 0.000000000 0.000000000 86.662588079 :1S 006: 1S -1169.831794720 Ry :2S 006: 2S -157.442417587 Ry :2PP006: 2P* -143.180685268 Ry :2P 006: 2P -138.152674706 Ry :3S 006: 3S -23.441263641 Ry :3PP006: 3P* -18.262484831 Ry :3P 006: 3P -17.491721224 Ry :3DD006: 3D* -8.404876636 Ry :3D 006: 3D -8.270382338 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.745794804 0.000000000 0.000000000 265.745794804 :1S 007: 1S -36.591508581 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.584931742 0.000000000 0.000000000 266.584931742 :1S 008: 1S -36.591341237 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.785832340 0.000000000 0.000000000 265.785832340 :1S 009: 1S -36.591527443 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.560108366 0.000000000 0.000000000 266.560108366 :1S 010: 1S -36.591291334 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.618846745 -180.030650657 -180.045814467 -1.796283471 :1S 011: 1S -36.638242648 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.636663010 -180.058860023 -180.042572651 1.819095792 :1S 012: 1S -36.638236245 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.714947 0.000000 5496469.121507 5504166.836454 :RTO002: 2 7697.731209 0.000000 5496469.124159 5504166.855368 :RTO003: 3 163.938140 0.000000 72195.838636 72359.776776 :RTO004: 4 163.918091 0.000000 72195.839441 72359.757532 :RTO005: 5 163.938038 0.000000 72195.838615 72359.776654 :RTO006: 6 163.917740 0.000000 72195.839289 72359.757029 :RTO007: 7 15.118678 0.000000 304.084526 319.203204 :RTO008: 8 15.117669 0.000000 304.084659 319.202329 :RTO009: 9 15.118856 0.000000 304.084563 319.203419 :RTO010: 10 15.117567 0.000000 304.084615 319.202182 :RTO011: 11 14.964660 0.000000 304.065530 319.030190 :RTO012: 12 14.964649 0.000000 304.065520 319.030169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2840120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2325692 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2325737 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376733 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379511 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376146 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378227 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688879 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5690223 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688953 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689417 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971869 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971929 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00686 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2714270 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376522 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378906 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376524 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378991 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688774 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689507 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688688 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689578 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970723 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007418 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007289 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000144 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000573 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000326 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000603 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000305 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000946 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000390 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000524 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001182 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001157 :DIS : CHARGE DISTANCE ( 0.0007418 for atom 1 spin 1) 0.0001657 :BIG check (qbig,qrms,qtot) 0.247D-03 0.203D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 14 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 9.822E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 3.084E-04 % Step History 1 2.7087E-02 1.0568E+00 8.2785E-01 1.0000E+00 2 3.0173E-02 1.2348E+00 3.8905E-01 1.0000E+00 3 2.8297E-02 5.9649E-01 1.9216E-01 1.0000E+00 4 3.3982E-02 7.8353E-01 3.1897E-01 1.0000E+00 5 4.2034E-02 9.3906E-01 4.0872E-01 1.0000E+00 6 4.8064E-02 9.5235E-01 3.7082E-01 1.0000E+00 7 5.2743E-02 1.0177E+00 3.3167E-01 1.0000E+00 8 5.4689E-02 1.0177E+00 2.6316E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 6 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 7.801095E-01 0.000000E+00 2.555350E-01 3.837635E+00 4.135331E+00 0.000000E+00 2 3.349848E-01 0.000000E+00 2.912538E-01 1.979122E+00 2.424003E+00 0.000000E+00 3 4.255742E-02 0.000000E+00 1.499646E-01 1.388820E+00 1.689378E+00 0.000000E+00 4 2.071540E-02 0.000000E+00 3.050635E-01 4.823793E-01 5.683972E-01 0.000000E+00 5 2.673054E-03 0.000000E+00 9.512255E-02 2.856500E-01 3.355227E-01 0.000000E+00 6 1.689593E-03 0.000000E+00 2.479398E-02 1.647623E-02 1.742153E-02 0.000000E+00 7 6.754203E-05 0.000000E+00 5.703577E-02 8.166620E-03 1.168429E-02 0.000000E+00 8 8.002380E-04 0.000000E+00 4.828397E-03 1.749707E-03 1.859438E-03 0.000000E+00 :INFO : / 0.325D+01 0.492D+01 :INFO : Ratio Explained 1.368E-05 Expected diagonalization 6.8453E+00 2.5000E-04 :INFO : Singular value 4.140E+00 Weight 1.000E+00 Projections -1.358E-03 -1.739E-03 :INFO : Singular value 2.435E+00 Weight 1.000E+00 Projections 1.461E-03 1.323E-03 :INFO : Singular value 1.683E+00 Weight 1.000E+00 Projections -2.809E-04 -3.086E-04 :INFO : Singular value 5.689E-01 Weight 1.000E+00 Projections -4.320E-04 1.358E-03 :INFO : Singular value 3.347E-01 Weight 1.000E+00 Projections 3.054E-04 2.393E-03 :INFO : Singular value 1.742E-02 Weight 9.998E-01 Projections 4.150E-04 -6.681E-04 :INFO : Singular value 1.168E-02 Weight 9.995E-01 Projections -1.378E-03 -2.897E-03 :INFO : Singular value 1.859E-03 Weight 9.822E-01 Projections 5.457E-03 3.862E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 35.75 1.035E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 43.37 1.670E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.482D-01 0.200D+00 0.115D+01 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 5.02 RED 1.300 PRED 0.263 NEXT 0.131 COND 6.90E-02 :INFOA : Angle MSEC to MSR1 Full 6.29 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.019E-04 |PRATT|= 3.681E-03 ANGLE= 61.9 DEGREES :DIRQ : |MSR1|= 1.675E-04 |PRATT|= 2.608E-03 ANGLE= 84.6 DEGREES :DIR : |MSR1|= 1.960E-04 |PRATT|= 4.511E-03 ANGLE= 75.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.048 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2713232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335540 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335486 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376537 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378858 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376518 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378943 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688784 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689551 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688740 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689592 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970817 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970755 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.26944593 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.715 0.000 0.000 -6.715 partial forces :FOR002: 2.ATOM 6.954 0.000 0.000 6.954 partial forces :FOR003: 3.ATOM 2.801 0.000 0.000 2.801 partial forces :FOR004: 4.ATOM 2.511 0.000 0.000 2.511 partial forces :FOR005: 5.ATOM 2.842 0.000 0.000 2.842 partial forces :FOR006: 6.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR007: 7.ATOM 83.189 0.000 0.000 -83.189 partial forces :FOR008: 8.ATOM 83.795 0.000 0.000 -83.795 partial forces :FOR009: 9.ATOM 83.191 0.000 0.000 -83.191 partial forces :FOR010: 10.ATOM 83.837 0.000 0.000 -83.837 partial forces :FOR011: 11.ATOM 84.622 59.861 59.806 0.801 partial forces :FOR012: 12.ATOM 84.693 59.856 59.911 -0.868 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.715 partial forces :FCA002: 2.ATOM 0.000 0.000 6.954 partial forces :FCA003: 3.ATOM 0.000 0.000 2.801 partial forces :FCA004: 4.ATOM 0.000 0.000 2.511 partial forces :FCA005: 5.ATOM 0.000 0.000 2.842 partial forces :FCA006: 6.ATOM 0.000 0.000 2.533 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.189 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.795 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.191 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.837 partial forces :FCA011: 11.ATOM 59.861 59.806 0.801 partial forces :FCA012: 12.ATOM 59.856 59.911 -0.868 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.715478805 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.954293693 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.801247347 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.510972180 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.841611622 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.532933259 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.189349078 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.795087238 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.190563024 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.837095336 partial forces :FGL011: 11.ATOM 59.861472939 59.806296554 0.801228454 partial forces :FGL012: 12.ATOM 59.856452837 59.910975096 -0.868493537 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE096: 96. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53817 *10**21 V / m**2 V20 TOT/SRF= 3.93017 -0.07044 V22 TOT/SRF= 0.00930 0.00004 V22M TOT/SRF= -0.00153 -0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25979 -0.00153 0.00000 -2.25966 0.00000 0.00000 -0.00153 -2.27838 0.00000 0.00000 -2.27851 0.00000 0.00000 0.00000 4.53817 0.00000 0.00000 4.53817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0817 0.0000 -0.0817 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 4.7 :ETA001: ASYMM. ETA = 0.00415 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.51648 *10**21 V / m**2 V20 TOT/SRF= 3.91139 -0.07052 V22 TOT/SRF= 0.00159 0.00001 V22M TOT/SRF= 0.00156 -0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25665 0.00156 0.00000 -2.25601 0.00000 0.00000 0.00156 -2.25983 0.00000 0.00000 -2.26047 0.00000 0.00000 0.00000 4.51648 0.00000 0.00000 4.51648 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4090 0.0000 0.4090 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 22.2 :ETA002: ASYMM. ETA = 0.00099 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23910E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55542 -0.03579 V22 TOT/SRF= 0.00828 0.00009 V22M TOT/SRF= 3.30288 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21570 3.30288 0.00000 6.51031 0.00000 0.00000 3.30288 3.19915 0.00000 0.00000 -0.09547 0.00000 0.00000 0.00000 -6.41484 0.00000 0.00000 -6.41484 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9975 0.0000 0.9975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97067 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23940E+00 :EFG004: EFG = 6.54338 *10**21 V / m**2 V20 TOT/SRF= -5.56320 -0.03583 V22 TOT/SRF= -0.01278 -0.00009 V22M TOT/SRF= 3.33144 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19913 3.33144 0.00000 -0.11955 0.00000 0.00000 3.33144 3.22470 0.00000 0.00000 6.54338 0.00000 0.00000 0.00000 -6.42383 0.00000 0.00000 -6.42383 MAIN DIRECTIONS OF THE EFG 1.0000 0.9962 0.0000 -0.9962 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96346 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23912E+00 :EFG005: EFG = 6.50875 *10**21 V / m**2 V20 TOT/SRF= -5.55541 -0.03580 V22 TOT/SRF= 0.01170 0.00009 V22M TOT/SRF= -3.30131 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21911 -3.30131 0.00000 6.50875 0.00000 0.00000 -3.30131 3.19572 0.00000 0.00000 -0.09392 0.00000 0.00000 0.00000 -6.41484 0.00000 0.00000 -6.41484 MAIN DIRECTIONS OF THE EFG 1.0000 0.9965 0.0000 -0.9965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97114 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23941E+00 :EFG006: EFG = 6.54379 *10**21 V / m**2 V20 TOT/SRF= -5.56412 -0.03583 V22 TOT/SRF= -0.01251 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19993 -3.33132 0.00000 -0.11890 0.00000 0.00000 -3.33132 3.22496 0.00000 0.00000 6.54379 0.00000 0.00000 0.00000 -6.42489 0.00000 0.00000 -6.42489 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9963 0.0000 0.9963 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68767E+00 :EFG007: EFG = 8.24744 *10**21 V / m**2 V20 TOT/SRF= 7.14250 0.51745 V22 TOT/SRF= -0.00021 0.00011 V22M TOT/SRF= 0.07795 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12393 0.07795 0.00000 -4.20168 0.00000 0.00000 0.07795 -4.12352 0.00000 0.00000 -4.04577 0.00000 0.00000 0.00000 8.24744 0.00000 0.00000 8.24744 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68790E+00 :EFG008: EFG = 8.29626 *10**21 V / m**2 V20 TOT/SRF= 7.18478 0.51785 V22 TOT/SRF= 0.00400 -0.00008 V22M TOT/SRF= 0.04570 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14413 0.04570 0.00000 -4.10225 0.00000 0.00000 0.04570 -4.15213 0.00000 0.00000 -4.19401 0.00000 0.00000 0.00000 8.29626 0.00000 0.00000 8.29626 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9162 0.0000 0.9162 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68769E+00 :EFG009: EFG = 8.24716 *10**21 V / m**2 V20 TOT/SRF= 7.14225 0.51742 V22 TOT/SRF= 0.00142 0.00014 V22M TOT/SRF= -0.04745 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12216 -0.04745 0.00000 -4.07611 0.00000 0.00000 -0.04745 -4.12500 0.00000 0.00000 -4.17105 0.00000 0.00000 0.00000 8.24716 0.00000 0.00000 8.24716 MAIN DIRECTIONS OF THE EFG 1.0000 0.9705 0.0000 -0.9705 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.1 :ETA009: ASYMM. ETA = 0.01151 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29444 *10**21 V / m**2 V20 TOT/SRF= 7.18320 0.51785 V22 TOT/SRF= 0.00390 -0.00006 V22M TOT/SRF= -0.07896 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14332 -0.07896 0.00000 -4.06816 0.00000 0.00000 -0.07896 -4.15112 0.00000 0.00000 -4.22628 0.00000 0.00000 0.00000 8.29444 0.00000 0.00000 8.29444 MAIN DIRECTIONS OF THE EFG 1.0000 0.9518 0.0000 -0.9518 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75606 *10**21 V / m**2 V20 TOT/SRF= -5.94831 -0.47973 V22 TOT/SRF= -0.00003 -0.00000 V22M TOT/SRF= -9.32176 -0.87275 V21 TOT/SRF= -0.07629 -0.00080 V21M TOT/SRF= -0.11415 -0.00142 3.43423 -9.32176 -0.07629 12.75606 0.00000 0.00000 -9.32176 3.43429 -0.11415 0.00000 -5.86936 0.00000 -0.07629 -0.11415 -6.86852 0.00000 0.00000 -6.88670 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0963 -0.0019 -0.1906 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07975 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55255E+00 :EFG012: EFG = 12.75599 *10**21 V / m**2 V20 TOT/SRF= -5.94765 -0.47971 V22 TOT/SRF= 0.00061 -0.00001 V22M TOT/SRF= -9.32207 -0.87276 V21 TOT/SRF= 0.07423 0.00076 V21M TOT/SRF= 0.11667 0.00146 3.43448 -9.32207 0.07423 12.75599 0.00000 0.00000 -9.32207 3.43327 0.11667 0.00000 -5.86993 0.00000 0.07423 0.11667 -6.86775 0.00000 0.00000 -6.88606 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07966 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.585683850 0.000000000 0.000000000 -30.585683850 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.173636182 0.000000000 0.000000000 31.173636182 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.640942837 0.000000000 0.000000000 -91.640942837 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.297746731 0.000000000 0.000000000 -84.297746731 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.774253168 0.000000000 0.000000000 -91.774253168 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 83.978019045 0.000000000 0.000000000 -83.978019045 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.934977982 0.000000000 0.000000000 -348.934977982 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.406011600 0.000000000 0.000000000 -350.406011600 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 349.004768403 0.000000000 0.000000000 -349.004768403 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.390427224 0.000000000 0.000000000 -350.390427224 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.274475346 239.901945032 239.890444515 2.607876827 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.298159065 239.907853190 239.917366213 -2.668353787 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254572E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254572E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254585E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254585E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534119E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534119E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540242E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540242E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534208E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534208E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540162E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540162E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8235797E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8235797E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8213225E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8213225E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235893E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235893E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8213722E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8213722E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444726E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444726E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444718E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444718E-02 :DEN : DENSITY INTEGRAL = -154607.59321703 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62168 0.62168 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16707 0.62168 -0.45462 v5,v5c,v5x 0.16707 0.62168 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 147 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 138 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 149 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 149 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 138 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 166 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 162 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 178 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 197 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984500 -6.2984473 -6.2984471 -6.2984447 -6.2981489 :EIG00006: -6.2981488 -6.2981474 -6.2981473 -3.6852841 -3.6852722 :EIG00011: -3.6852705 -3.6852654 -3.6852566 -3.6852552 -3.6852381 :EIG00016: -3.6852351 -3.6851901 -3.6851877 -3.6851865 -3.6851840 :EIG00021: -3.6851762 -3.6851716 -3.6851697 -3.6851684 -3.6851269 :EIG00026: -3.6850916 -3.6850755 -3.6850738 -3.6850673 -3.6850506 :EIG00031: -3.6850500 -3.6850350 -3.6784819 -3.6784767 -3.6784737 :EIG00036: -3.6784626 -3.6784366 -3.6784283 -3.6784272 -3.6784249 :EIG00041: -3.6771368 -3.6771245 -3.6771201 -3.6771170 -3.6771146 :EIG00046: -3.6771102 -3.6771064 -3.6771026 -3.6771021 -3.6770996 :EIG00051: -3.6770957 -3.6770934 -3.6770883 -3.6770811 -3.6770786 :EIG00056: -3.6770766 -3.6681566 -3.6681564 -3.6681536 -3.6681463 :EIG00061: -3.6681422 -3.6681297 -3.6681109 -3.6680897 -3.1244006 :EIG00066: -3.1243971 -3.1243959 -3.1243906 -3.1243757 -3.1243712 :EIG00071: -3.1243650 -3.1243591 -3.1230670 -3.1230647 -3.1230371 :EIG00076: -3.1230359 -3.1230260 -3.1230189 -3.1230188 -3.1230083 :EIG00081: -3.1184699 -3.1184432 -3.1184370 -3.1184037 -3.1183784 :EIG00086: -3.1183782 -3.1183607 -3.1183603 -1.9415848 -1.9413329 :EIG00091: -1.9409158 -1.9405478 -1.9377505 -1.9373923 -1.9370300 :EIG00096: -1.9369031 -1.9367805 -1.9367664 -1.9367050 -1.9365741 :EIG00101: -1.9358704 -1.9358671 -1.9358641 -1.9358625 -0.8931914 :EIG00106: -0.8923918 -0.8912775 -0.8905062 -0.8340987 -0.8340950 :EIG00111: -0.8340005 -0.8339976 -0.8016315 -0.8015911 -0.8015714 :EIG00116: -0.8014623 -0.8005881 -0.8005717 -0.8004687 -0.8004666 :EIG00121: -0.7471464 -0.7459516 -0.7415834 -0.7413371 -0.7413300 :EIG00126: -0.7392411 -0.7392399 -0.7339955 -0.7250796 -0.7229393 :EIG00131: -0.7229372 -0.7220312 -0.7205058 -0.7205046 -0.7196691 :EIG00136: -0.7195511 -0.6442091 -0.6442076 -0.6416853 -0.6416658 :EIG00141: -0.6372521 -0.6372144 -0.6322340 -0.6322194 -0.6277971 :EIG00146: -0.6277922 -0.6258224 -0.6258171 -0.6236675 -0.6236530 :EIG00151: -0.6223637 -0.6223199 -0.6200610 -0.6199433 -0.6176850 :EIG00156: -0.6174905 -0.6144548 -0.6142008 -0.6141054 -0.6119074 :EIG00161: -0.6090617 -0.6078722 -0.6042420 -0.6023622 -0.6017107 :EIG00166: -0.6014034 -0.6013432 -0.6011104 -0.6002941 -0.5980822 :EIG00171: -0.5979851 -0.5969840 -0.5964675 -0.5960793 -0.5960583 :EIG00176: -0.5947870 -0.5920151 -0.5919822 -0.5896712 -0.5896254 :EIG00181: -0.5799872 -0.5748084 -0.5740360 -0.5731632 -0.0333194 :EIG00186: -0.0333117 -0.0333091 -0.0332832 -0.0286504 -0.0286377 :EIG00191: -0.0286290 -0.0286237 0.0583937 0.0584007 0.0597136 :EIG00196: 0.0597140 0.1404231 0.1404424 0.1413002 0.1413643 :EIG00201: 0.1431642 0.1432191 0.1442008 0.1442113 0.1613233 :EIG00206: 0.1617603 0.1638474 0.1663419 0.1693395 0.1693411 :EIG00211: 0.1727010 0.1727013 0.1871932 0.1873936 0.1879475 :EIG00216: 0.1885477 0.1917619 0.1921127 0.1926109 0.1929885 :EIG00221: 0.2249196 0.2340674 0.2448100 0.2496243 0.2687181 :EIG00226: 0.2687953 0.2692722 0.2693074 0.2697304 0.2701796 :EIG00231: 0.2706991 0.2724185 0.3100151 0.3103154 0.3173808 :EIG00236: 0.3184640 0.3318094 0.3318616 0.3333525 0.3341429 :EIG00241: 0.3355963 0.3356906 0.3365060 0.3378072 0.3378871 :EIG00246: 0.3385360 0.3394128 0.3436072 0.3445675 0.3461150 :EIG00251: 0.3468743 0.3474532 0.3539473 0.3600973 0.3602233 :EIG00256: 0.3630721 0.3643178 0.3685900 0.3718432 0.3723168 :EIG00261: 0.3734612 0.3756351 0.3794733 0.3814642 0.3816042 :EIG00266: 0.3844519 0.3861471 0.3906839 0.3927523 0.3935338 :EIG00271: 0.3953798 0.3958033 0.3961235 0.3977660 0.3989688 :EIG00276: 0.3994468 0.3996338 0.3998014 0.4021472 0.4027126 :EIG00281: 0.4081895 0.4082906 0.4148020 0.4148162 0.4812171 :EIG00286: 0.4812523 0.4874243 0.4876080 0.4960385 0.4962361 :EIG00291: 0.5010869 0.5012846 0.5017574 0.5017728 0.5021702 :EIG00296: 0.5022387 0.5774040 0.5776973 0.5780606 0.5784517 :EIG00301: 0.5792990 0.5801935 0.5803606 0.5805397 0.6606164 :EIG00306: 0.6606308 0.6614184 0.6615490 0.6855957 0.6904276 :EIG00311: 0.6931764 0.6933423 0.7647663 0.7679554 0.7720289 :EIG00316: 0.7778176 0.7834840 0.7836831 0.7874659 0.7901621 :EIG00321: 0.7908749 0.7971465 0.8000704 0.8155273 0.8407460 :EIG00326: 0.8407796 0.8561713 0.8562338 0.8808902 0.8809630 :EIG00331: 0.8843814 0.8969184 0.9019303 0.9027062 0.9042120 :EIG00336: 0.9127615 0.9202486 0.9229275 0.9404329 0.9582844 :EIG00341: 0.9674203 0.9675812 0.9675962 0.9677943 0.9693734 :EIG00346: 0.9695689 0.9700396 0.9705047 0.9852645 1.0017439 :EIG00351: 1.0031771 1.0046687 1.0060749 1.0065273 1.0159641 :EIG00356: 1.0165672 1.0170460 1.0170715 1.0220550 1.0222931 :EIG00361: 1.0223065 1.0223807 1.0275854 1.0306410 1.0321964 :EIG00366: 1.0398951 1.0470377 1.0534114 1.0561944 1.0563243 :EIG00371: 1.0772452 1.0778160 1.0921095 1.1004731 1.1099169 :EIG00376: 1.1156502 1.1237269 1.1249739 1.1419230 1.1463124 :EIG00381: 1.1463736 1.1486983 1.1494057 1.1519418 1.1596147 :EIG00386: 1.1716787 1.1722443 1.1742395 1.1750688 1.1755554 :EIG00391: 1.1766495 1.1769406 1.1776106 1.1785905 1.1788264 :EIG00396: 1.1806082 1.1892186 1.1894071 1.1900304 1.1929705 :EIG00401: 1.1930109 1.1933964 1.1937956 1.1946786 1.2014061 :EIG00406: 1.2080557 1.2136311 1.2160306 1.2441309 1.2448548 :EIG00411: 1.2769019 1.2790454 1.2817691 1.2853734 1.2874008 :EIG00416: 1.2956483 1.2985683 1.3107006 1.3244894 1.3274425 :EIG00421: 1.3351367 1.3385180 1.3407837 1.3417334 1.3446650 :EIG00426: 1.3592804 1.3603448 1.3905413 1.4081755 1.4082312 :EIG00431: 1.4083388 1.4083436 1.4231618 1.4232805 1.4416148 :EIG00436: 1.4432735 1.4617349 1.4654179 1.4661014 1.4715773 :EIG00441: 1.4720397 1.4734895 1.4875438 1.4931528 1.4951305 :EIG00446: 1.4979941 1.4997820 1.5147354 1.5293021 1.5357715 :EIG00451: 1.5384429 1.5442124 1.5583235 1.5607391 1.5622448 :EIG00456: 1.5630292 1.5632117 1.5677024 1.5692607 1.5699751 :EIG00461: 1.5726793 1.5732941 1.5751040 1.5752087 1.5948405 :EIG00466: 1.5969393 1.6148308 1.6198064 1.6238503 1.6362288 :EIG00471: 1.6505704 1.6509103 1.6606213 1.6711900 1.6771355 :EIG00476: 1.6826631 1.6831766 1.6860840 1.6877807 1.7015999 :EIG00481: 1.7133806 1.7190942 1.7274705 1.7491782 1.7717107 :EIG00486: 1.7745241 1.8005960 1.8008872 1.8044257 1.8056195 :EIG00491: 1.8213623 1.8229418 1.8286193 1.8318787 1.8320344 :EIG00496: 1.8515395 1.8568166 1.8579730 1.8690397 1.8794950 :EIG00501: 1.8950685 1.9016393 1.9023797 1.9076954 1.9112170 :EIG00506: 1.9114469 1.9257791 1.9407362 1.9440974 1.9470054 :EIG00511: 1.9487445 1.9499836 1.9606621 1.9617354 1.9725521 :EIG00516: 1.9787578 1.9801231 1.9824912 1.9866897 1.9964409 :EIG00521: 2.0051109 2.0113800 2.0120332 2.0122307 2.0187631 :EIG00526: 2.0189833 2.0231440 2.0277020 2.0297104 2.0308410 :EIG00531: 2.0336395 2.0361325 2.0399902 2.0410364 2.0412017 :EIG00536: 2.0442999 2.0476742 2.0506267 2.0555033 2.0589168 :EIG00541: 2.0606338 2.0697574 2.0775050 2.0783790 2.0852430 :EIG00546: 2.0868190 2.0899043 2.0931711 2.0973739 2.0993034 :EIG00551: 2.1021396 2.1032074 2.1035802 2.1106836 2.1111705 :EIG00556: 2.1148829 2.1155808 2.1164079 2.1165691 2.1265013 :EIG00561: 2.1276943 2.1292696 2.1299268 2.1414369 2.1426962 :EIG00566: 2.1448560 2.1486839 2.1554532 2.1646425 2.1708497 :EIG00571: 2.1737106 2.1817066 2.1956792 2.1972361 2.2056459 :EIG00576: 2.2272000 2.2536519 2.2556471 2.2621887 2.2649460 :EIG00581: 2.2652234 2.2715578 2.2730255 2.2765439 2.2785089 :EIG00586: 2.2786857 2.2797166 2.2951272 2.2960666 2.2981222 :EIG00591: 2.2982664 2.3056895 2.3073661 2.3120472 2.3130780 :EIG00596: 2.3167567 2.3172445 2.3178635 2.3322193 2.3348108 :EIG00601: 2.3431156 2.3484466 2.3493516 2.3508349 2.3570726 :EIG00606: 2.3577011 2.3592371 2.3614934 2.3617302 2.3631059 :EIG00611: 2.3684993 2.3732387 2.3798251 2.3812829 2.3886458 :EIG00616: 2.3923435 2.3996201 2.3997774 2.4005986 2.4025618 :EIG00621: 2.4066487 2.4125246 2.4135103 2.4152640 2.4171934 :EIG00626: 2.4186603 2.4233368 2.4234356 2.4367457 2.4367653 :EIG00631: 2.4403740 2.4419823 2.4460387 2.4468425 2.4599243 :EIG00636: 2.4629460 2.4639004 2.4642559 2.4729480 2.4754666 :EIG00641: 2.4770099 2.4796632 2.4816434 2.4861026 2.4889154 :EIG00646: 2.4889926 2.4957814 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984500 -6.2984500 -6.2984473 -6.2984473 -6.2984471 -6.2984471 -6.2984447 -6.2984447 -6.2981489 -6.2981489 -6.2981488 -6.2981488 -6.2981474 -6.2981474 -6.2981473 -6.2981473 -3.8134847 -3.8134847 -3.8134588 -3.8134588 -3.8134465 -3.8134465 -3.8134196 -3.8134196 -3.8134191 -3.8134191 -3.8134090 -3.8134090 -3.8134063 -3.8134063 -3.8134018 -3.8134018 -3.8133141 -3.8133141 -3.8133090 -3.8133090 -3.8132995 -3.8132995 -3.8132919 -3.8132919 -3.8132381 -3.8132381 -3.8132329 -3.8132329 -3.8132320 -3.8132320 -3.8132308 -3.8132308 -3.8044788 -3.8044788 -3.8044664 -3.8044664 -3.8044611 -3.8044611 -3.8044529 -3.8044529 -3.8044502 -3.8044502 -3.8044478 -3.8044478 -3.8044450 -3.8044450 -3.8044296 -3.8044296 -3.7062430 -3.7062429 -3.7060849 -3.7060849 -3.7059635 -3.7059635 -3.7059409 -3.7059408 -3.7052199 -3.7052199 -3.7050975 -3.7050974 -3.7050953 -3.7050953 -3.7049323 -3.7049322 -3.5868090 -3.5868090 -3.5867881 -3.5867880 -3.5867733 -3.5867733 -3.5867533 -3.5867533 -3.5867215 -3.5867215 -3.5867118 -3.5867118 -3.5867093 -3.5867092 -3.5867056 -3.5867056 -3.5827078 -3.5827078 -3.5826933 -3.5826933 -3.5826906 -3.5826906 -3.5826586 -3.5826586 -3.5826432 -3.5826432 -3.5826354 -3.5826354 -3.5826339 -3.5826339 -3.5826319 -3.5826319 -3.5815441 -3.5815441 -3.5815359 -3.5815359 -3.5815256 -3.5815256 -3.5815229 -3.5815229 -3.5814994 -3.5814994 -3.5814880 -3.5814880 -3.5814859 -3.5814859 -3.5814799 -3.5814799 -3.5739776 -3.5739776 -3.5739661 -3.5739661 -3.5739614 -3.5739614 -3.5739556 -3.5739556 -3.5739520 -3.5739520 -3.5739485 -3.5739485 -3.5739423 -3.5739423 -3.5739214 -3.5739214 -2.8440773 -2.8440773 -2.8440212 -2.8440212 -2.8439891 -2.8439891 -2.8439297 -2.8439297 -2.8414983 -2.8414983 -2.8414561 -2.8414561 -2.8414471 -2.8414471 -2.8414358 -2.8414358 -2.8387102 -2.8387102 -2.8386497 -2.8386496 -2.8386150 -2.8386150 -2.8386017 -2.8386017 -2.8383618 -2.8383617 -2.8383509 -2.8383509 -2.8383178 -2.8383178 -2.8383037 -2.8383036 -1.9415846 -1.9415846 -1.9413317 -1.9413317 -1.9409127 -1.9409127 -1.9405427 -1.9405427 -1.9377501 -1.9377501 -1.9373902 -1.9373902 -1.9370271 -1.9370271 -1.9369014 -1.9369014 -1.9367804 -1.9367804 -1.9367663 -1.9367663 -1.9367040 -1.9367040 -1.9365711 -1.9365711 -1.9358704 -1.9358704 -1.9358671 -1.9358671 -1.9358641 -1.9358641 -1.9358625 -1.9358625 -0.8936255 -0.8936255 -0.8928272 -0.8928272 -0.8917182 -0.8917182 -0.8909537 -0.8909537 -0.8347722 -0.8347722 -0.8347692 -0.8347692 -0.8346690 -0.8346690 -0.8346676 -0.8346676 -0.8044230 -0.8044230 -0.8044076 -0.8044076 -0.8043661 -0.8043661 -0.8043239 -0.8043239 -0.7981033 -0.7981033 -0.7980729 -0.7980729 -0.7980590 -0.7980590 -0.7980456 -0.7980456 -0.7487152 -0.7487152 -0.7477070 -0.7477070 -0.7434964 -0.7434964 -0.7423172 -0.7423172 -0.7423105 -0.7423105 -0.7403284 -0.7403284 -0.7403103 -0.7403103 -0.7360567 -0.7360567 -0.7259937 -0.7259937 -0.7245914 -0.7245914 -0.7245789 -0.7245789 -0.7238127 -0.7238127 -0.7225064 -0.7225064 -0.7224654 -0.7224654 -0.7207726 -0.7207726 -0.7205621 -0.7205621 -0.6760840 -0.6760840 -0.6760795 -0.6760795 -0.6743444 -0.6743444 -0.6742910 -0.6742910 -0.6639998 -0.6639998 -0.6636382 -0.6636382 -0.6628783 -0.6628783 -0.6615408 -0.6615408 -0.6594311 -0.6594311 -0.6589919 -0.6589919 -0.6573397 -0.6573397 -0.6569179 -0.6569179 -0.6552315 -0.6552315 -0.6551342 -0.6551342 -0.6546172 -0.6546172 -0.6544649 -0.6544649 -0.6110505 -0.6110505 -0.6110471 -0.6110471 -0.6109153 -0.6109153 -0.6109130 -0.6109130 -0.5946725 -0.5946725 -0.5945419 -0.5945419 -0.5940227 -0.5940227 -0.5936216 -0.5936216 -0.5924814 -0.5924814 -0.5917518 -0.5917518 -0.5916110 -0.5916110 -0.5902593 -0.5902592 -0.5852582 -0.5852582 -0.5847226 -0.5847226 -0.5845033 -0.5845033 -0.5835796 -0.5835796 -0.5823637 -0.5823637 -0.5814361 -0.5814361 -0.5796347 -0.5796347 -0.5786333 -0.5786333 -0.5779993 -0.5779993 -0.5774479 -0.5774479 -0.5759073 -0.5759073 -0.5751553 -0.5751552 -0.5725183 -0.5725183 -0.5724417 -0.5724417 -0.5716962 -0.5716962 -0.5715985 -0.5715985 -0.5646732 -0.5646732 -0.5593528 -0.5593528 -0.5573895 -0.5573895 -0.5572756 -0.5572756 -0.0346098 -0.0346098 -0.0346018 -0.0346018 -0.0345984 -0.0345984 -0.0345772 -0.0345772 -0.0313224 -0.0313224 -0.0313116 -0.0313116 -0.0313018 -0.0313018 -0.0312982 -0.0312982 0.0589378 0.0589378 0.0589455 0.0589455 0.0603123 0.0603123 0.0603139 0.0603139 0.1326886 0.1326886 0.1326899 0.1326899 0.1329545 0.1329545 0.1329722 0.1329722 0.1462088 0.1462088 0.1462682 0.1462682 0.1464297 0.1464297 0.1464857 0.1464857 0.1579829 0.1579829 0.1583029 0.1583029 0.1600755 0.1600756 0.1621927 0.1621927 0.1725501 0.1725501 0.1727980 0.1727980 0.1734236 0.1734237 0.1739048 0.1739048 0.1748335 0.1748335 0.1755196 0.1755196 0.1757947 0.1757947 0.1758279 0.1758280 0.2055857 0.2055857 0.2059043 0.2059043 0.2064617 0.2064618 0.2069545 0.2069545 0.2285059 0.2285059 0.2366052 0.2366053 0.2455100 0.2455100 0.2490467 0.2490467 0.2603240 0.2603240 0.2607645 0.2607645 0.2628705 0.2628705 0.2650153 0.2650154 0.2730979 0.2730979 0.2733876 0.2733876 0.2740549 0.2740549 0.2743266 0.2743266 0.3098317 0.3098317 0.3101635 0.3101635 0.3169299 0.3169299 0.3180855 0.3180855 0.3312848 0.3312848 0.3317393 0.3317393 0.3333520 0.3333520 0.3338519 0.3338519 0.3338765 0.3338765 0.3344280 0.3344280 0.3357325 0.3357326 0.3369835 0.3369835 0.3387956 0.3387956 0.3394515 0.3394515 0.3401312 0.3401312 0.3442247 0.3442247 0.3447730 0.3447731 0.3455752 0.3455752 0.3465361 0.3465361 0.3474707 0.3474707 0.3542164 0.3542164 0.3583271 0.3583271 0.3586590 0.3586590 0.3615502 0.3615502 0.3626493 0.3626493 0.3691022 0.3691022 0.3719813 0.3719813 0.3723810 0.3723810 0.3734402 0.3734402 0.3756752 0.3756752 0.3779397 0.3779397 0.3799326 0.3799326 0.3807496 0.3807496 0.3842405 0.3842405 0.3846910 0.3846911 0.3906142 0.3906142 0.3920703 0.3920703 0.3925360 0.3925360 0.3946978 0.3946978 0.3949712 0.3949712 0.3969582 0.3969582 0.3970370 0.3970370 0.3989522 0.3989522 0.3999152 0.3999152 0.4001412 0.4001412 0.4009943 0.4009943 0.4021329 0.4021329 0.4037358 0.4037358 0.4081591 0.4081591 0.4083353 0.4083353 0.4147616 0.4147616 0.4148747 0.4148747 0.4707144 0.4707144 0.4771153 0.4771153 0.4848058 0.4848058 0.4885545 0.4885545 0.4903335 0.4903335 0.4939261 0.4939261 0.4985189 0.4985189 0.5006992 0.5006992 0.5085499 0.5085499 0.5094164 0.5094164 0.5125420 0.5125420 0.5159842 0.5159842 0.5613767 0.5613767 0.5619969 0.5619969 0.5625902 0.5625902 0.5627808 0.5627808 0.5922721 0.5922721 0.5929345 0.5929345 0.5934600 0.5934600 0.5935264 0.5935264 0.6645351 0.6645351 0.6645807 0.6645807 0.6653178 0.6653178 0.6653391 0.6653391 0.6900487 0.6900487 0.6951944 0.6951944 0.6982263 0.6982263 0.6985275 0.6985275 0.7647702 0.7647702 0.7683231 0.7683231 0.7720473 0.7720473 0.7779821 0.7779821 0.7839765 0.7839765 0.7864777 0.7864777 0.7918235 0.7918235 0.7945426 0.7945426 0.7949977 0.7949977 0.7972061 0.7972061 0.8014907 0.8014907 0.8155723 0.8155723 0.8408036 0.8408036 0.8408539 0.8408539 0.8563047 0.8563047 0.8563815 0.8563815 0.8810618 0.8810618 0.8811537 0.8811537 0.8843724 0.8843724 0.8968506 0.8968506 0.9021305 0.9021305 0.9029180 0.9029180 0.9042192 0.9042192 0.9127316 0.9127316 0.9202577 0.9202577 0.9229127 0.9229127 0.9404449 0.9404449 0.9583030 0.9583030 0.9673988 0.9673989 0.9675719 0.9675719 0.9676337 0.9676337 0.9677846 0.9677846 0.9732391 0.9732391 0.9734696 0.9734696 0.9739546 0.9739546 0.9744107 0.9744107 0.9852825 0.9852825 1.0017097 1.0017097 1.0031898 1.0031898 1.0045659 1.0045659 1.0059160 1.0059160 1.0064993 1.0064993 1.0159057 1.0159057 1.0160260 1.0160260 1.0173412 1.0173412 1.0182422 1.0182422 1.0221747 1.0221747 1.0223477 1.0223477 1.0225886 1.0225886 1.0226544 1.0226544 1.0277272 1.0277272 1.0307243 1.0307243 1.0324197 1.0324197 1.0401034 1.0401034 1.0473289 1.0473289 1.0535710 1.0535710 1.0563150 1.0563150 1.0564883 1.0564883 1.0772438 1.0772438 1.0779073 1.0779073 1.0921007 1.0921007 1.1004651 1.1004651 1.1098844 1.1098844 1.1155699 1.1155699 1.1228954 1.1228954 1.1257716 1.1257716 1.1420467 1.1420467 1.1461008 1.1461008 1.1462480 1.1462480 1.1488803 1.1488803 1.1496313 1.1496313 1.1523901 1.1523901 1.1598415 1.1598415 1.1717197 1.1717197 1.1722191 1.1722191 1.1742977 1.1742977 1.1747574 1.1747574 1.1757910 1.1757910 1.1768100 1.1768100 1.1768482 1.1768482 1.1777539 1.1777539 1.1787449 1.1787449 1.1789258 1.1789258 1.1806578 1.1806578 1.1890454 1.1890454 1.1893716 1.1893716 1.1900395 1.1900395 1.1927859 1.1927859 1.1931396 1.1931396 1.1934378 1.1934378 1.1938570 1.1938570 1.1948876 1.1948876 1.2014066 1.2014066 1.2083374 1.2083374 1.2134923 1.2134923 1.2163825 1.2163825 1.2440765 1.2440765 1.2449898 1.2449898 1.2768957 1.2768957 1.2790546 1.2790546 1.2817481 1.2817481 1.2853850 1.2853850 1.2873737 1.2873737 1.2956681 1.2956681 1.2985900 1.2985900 1.3107147 1.3107148 1.3244638 1.3244638 1.3273764 1.3273764 1.3351805 1.3351805 1.3384873 1.3384873 1.3408081 1.3408081 1.3417541 1.3417541 1.3446840 1.3446840 1.3592595 1.3592595 1.3603450 1.3603450 1.3905577 1.3905577 1.4082201 1.4082201 1.4082331 1.4082331 1.4083767 1.4083767 1.4083937 1.4083937 1.4222006 1.4222006 1.4222959 1.4222959 1.4401050 1.4401050 1.4426334 1.4426334 1.4603818 1.4603818 1.4656074 1.4656074 1.4665595 1.4665595 1.4699824 1.4699824 1.4713436 1.4713436 1.4721229 1.4721229 1.4825742 1.4825742 1.4877696 1.4877696 1.4938593 1.4938593 1.4948275 1.4948275 1.4968156 1.4968156 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233323 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.044014.0399 1.0272 1.0271 1.0246 0.6741 1.2460 0.7312 1.2705 1.2706 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0301 -6.1775 5.8429 -3.1098 0.2286 -0.3458 13.9999 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1376 0.1966 0.1310 0.2141 4.8155 0.4239 0.0399 0.2533 QXX QXY QYY QZZ UP TO R :VZZ001: -2.27443 -0.00210 -2.28796 4.56239 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233334 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044014.0399 1.0272 1.0271 1.0246 0.6741 1.2461 0.7312 1.2704 1.2706 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0300 -6.1777 5.8429 -3.1098 0.2309 -0.3426 14.0000 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1376 0.1951 0.1310 0.2144 4.8132 0.4239 0.0399 0.2533 QXX QXY QYY QZZ UP TO R :VZZ002: -2.27952 0.00212 -2.28768 4.56719 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537803 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9187 -1.9327 5.2500 -0.6199 0.0112 -0.4110 0.0016 -0.5735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0333 0.2935 0.1580 0.2967 0.1494 0.2779 0.0126 0.2814 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20269 3.28223 3.18501 -6.38770 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538133 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9186 -1.9325 5.2503 -0.6196 0.0111 -0.4164 0.0016 -0.5732 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0332 0.2972 0.1578 0.2968 0.1500 0.2785 0.0126 0.2802 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18526 3.31114 3.21226 -6.39752 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537787 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9188 -1.9327 5.2500 -0.6199 0.0112 -0.4126 0.0016 -0.5725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0332 0.2938 0.1580 0.2969 0.1495 0.2780 0.0126 0.2814 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20508 -3.28118 3.18314 -6.38822 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538076 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9186 -1.9325 5.2502 -0.6196 0.0111 -0.4157 0.0016 -0.5724 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0332 0.2965 0.1579 0.2972 0.1500 0.2786 0.0126 0.2804 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18703 -3.31070 3.21033 -6.39737 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568851 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6694 -0.7114 0.1760 -0.1262 0.0030 -1.0990 0.0007 -1.4920 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0279 0.2176 3.6770 0.2562 0.0110 0.3768 0.0027 0.3889 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80943 0.07766 -3.80871 7.61814 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568993 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6695 -0.7111 0.1829 -0.1224 0.0030 -1.0944 0.0007 -1.4887 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0278 0.2158 3.6702 0.2566 0.0110 0.3773 0.0027 0.3891 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82877 0.04525 -3.83700 7.66577 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568837 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6695 -0.7113 0.1792 -0.1246 0.0030 -1.0939 0.0007 -1.4845 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0279 0.2168 3.6737 0.2562 0.0110 0.3767 0.0027 0.3889 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80777 -0.04706 -3.80986 7.61763 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568921 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0141 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6694 -0.7111 0.1814 -0.1235 0.0030 -1.0994 0.0007 -1.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0278 0.2177 3.6717 0.2570 0.0110 0.3775 0.0027 0.3891 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82867 -0.07859 -3.83722 7.66589 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697102 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6574 -0.8116 0.2050 -0.1813 0.0063 -1.6623 0.0018 -2.2230 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0370 0.2617 3.7461 0.2757 0.0318 0.4281 0.0080 0.3964 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13123 -8.36103 3.13058 -6.26181 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697123 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6574 -0.8116 0.2055 -0.1811 0.0063 -1.6633 0.0018 -2.2292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0370 0.2621 3.7457 0.2760 0.0318 0.4281 0.0080 0.3961 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13102 -8.36162 3.13055 -6.26156 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.016083 :SUM : SUM OF EIGENVALUES = -766.006217603 :XSUM : SUM OF EIGENVALUES = -766.585992890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1300651678 Phidc= 93.8241103831 Eimp-TrlogGimp= -42.9305786509 Tr(Sigma*G)/2-Phidc= -50.6940452153 = 17.5255094935 sum_i Sigma_oo(i)*n(i)/2= 43.3700799304 *n/2= 44.0835211057 :EORB -29.8075514137 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.863242248 0.000000000 0.000000000 23.863242248 :1S 001: 1S -5586.651353940 Ry :2S 001: 2S -975.842860200 Ry :2PP001: 2P* -934.623345865 Ry :2P 001: 2P -814.978669885 Ry :3S 001: 3S -227.562207529 Ry :3PP001: 3P* -209.124537085 Ry :3P 001: 3P -182.925099212 Ry :3DD001: 3D* -152.196868771 Ry :3D 001: 3D -146.536151237 Ry :4S 001: 4S -47.857679946 Ry :4PP001: 4P* -40.081488928 Ry :4P 001: 4P -33.885018031 Ry :4DD001: 4D* -21.153490617 Ry :4D 001: 4D -20.003337000 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.236363448 0.000000000 0.000000000 -24.236363448 :1S 002: 1S -5586.651372116 Ry :2S 002: 2S -975.842879010 Ry :2PP002: 2P* -934.623364554 Ry :2P 002: 2P -814.978688652 Ry :3S 002: 3S -227.562226237 Ry :3PP002: 3P* -209.124555849 Ry :3P 002: 3P -182.925117825 Ry :3DD002: 3D* -152.196887602 Ry :3D 002: 3D -146.536170039 Ry :4S 002: 4S -47.857694134 Ry :4PP002: 4P* -40.081503028 Ry :4P 002: 4P -33.885031395 Ry :4DD002: 4D* -21.153503773 Ry :4D 002: 4D -20.003349926 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.477785931 0.000000000 0.000000000 94.477785931 :1S 003: 1S -1169.832107386 Ry :2S 003: 2S -157.442744773 Ry :2PP003: 2P* -143.181011172 Ry :2P 003: 2P -138.153000868 Ry :3S 003: 3S -23.441592114 Ry :3PP003: 3P* -18.262813474 Ry :3P 003: 3P -17.492049996 Ry :3DD003: 3D* -8.405206533 Ry :3D 003: 3D -8.270712281 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.819900821 0.000000000 0.000000000 86.819900821 :1S 004: 1S -1169.831825863 Ry :2S 004: 2S -157.442446942 Ry :2PP004: 2P* -143.180714928 Ry :2P 004: 2P -138.152704314 Ry :3S 004: 3S -23.441289936 Ry :3PP004: 3P* -18.262511148 Ry :3P 004: 3P -17.491747458 Ry :3DD004: 3D* -8.404902930 Ry :3D 004: 3D -8.270408602 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.626234420 0.000000000 0.000000000 94.626234420 :1S 005: 1S -1169.832097953 Ry :2S 005: 2S -157.442734899 Ry :2PP005: 2P* -143.181001350 Ry :2P 005: 2P -138.152991037 Ry :3S 005: 3S -23.441582251 Ry :3PP005: 3P* -18.262803610 Ry :3P 005: 3P -17.492040132 Ry :3DD005: 3D* -8.405196631 Ry :3D 005: 3D -8.270702379 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.545909765 0.000000000 0.000000000 86.545909765 :1S 006: 1S -1169.831802004 Ry :2S 006: 2S -157.442424675 Ry :2PP006: 2P* -143.180692378 Ry :2P 006: 2P -138.152681812 Ry :3S 006: 3S -23.441270644 Ry :3PP006: 3P* -18.262491830 Ry :3P 006: 3P -17.491728218 Ry :3DD006: 3D* -8.404883607 Ry :3D 006: 3D -8.270389307 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.752893413 0.000000000 0.000000000 265.752893413 :1S 007: 1S -36.591509599 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.589775137 0.000000000 0.000000000 266.589775137 :1S 008: 1S -36.591328215 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.791204301 0.000000000 0.000000000 265.791204301 :1S 009: 1S -36.591515541 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.565856806 0.000000000 0.000000000 266.565856806 :1S 010: 1S -36.591294873 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.630620827 -180.038425171 -180.054663135 -1.799113178 :1S 011: 1S -36.638239254 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634161762 -180.057694155 -180.040238815 1.815356577 :1S 012: 1S -36.638249297 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.721066 0.000000 5496469.108835 5504166.829902 :RTO002: 2 7697.737273 0.000000 5496469.112961 5504166.850234 :RTO003: 3 163.938086 0.000000 72195.838597 72359.776683 :RTO004: 4 163.918009 0.000000 72195.839462 72359.757470 :RTO005: 5 163.937951 0.000000 72195.838609 72359.776559 :RTO006: 6 163.917814 0.000000 72195.839301 72359.757114 :RTO007: 7 15.118588 0.000000 304.084532 319.203120 :RTO008: 8 15.117786 0.000000 304.084650 319.202437 :RTO009: 9 15.118661 0.000000 304.084552 319.203214 :RTO010: 10 15.117594 0.000000 304.084621 319.202215 :RTO011: 11 14.964545 0.000000 304.065523 319.030067 :RTO012: 12 14.964474 0.000000 304.065525 319.029998 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2855796 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2333095 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2333203 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376301 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379601 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376143 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379033 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688510 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689929 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688367 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689211 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971017 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971234 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01274 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2713232 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335540 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335486 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376537 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378858 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376518 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378943 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688784 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689551 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688740 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689592 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970817 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970755 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002271 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002097 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000222 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000690 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000325 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000090 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000546 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000514 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000416 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000664 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000227 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000475 :DIS : CHARGE DISTANCE ( 0.0002271 for atom 1 spin 1) 0.0000660 :BIG check (qbig,qrms,qtot) 0.757D-04 0.653D-04 0.660D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 15 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 4.310E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 2.491E-04 % Step History 1 3.0173E-02 1.2348E+00 3.8905E-01 1.0000E+00 2 2.8297E-02 5.9649E-01 1.9216E-01 1.0000E+00 3 3.3982E-02 7.8353E-01 3.1897E-01 1.0000E+00 4 4.2034E-02 9.3906E-01 4.0872E-01 1.0000E+00 5 4.8064E-02 9.5235E-01 3.7082E-01 1.0000E+00 6 5.2743E-02 1.0177E+00 3.3167E-01 1.0000E+00 7 5.4689E-02 1.3003E+00 2.6316E-01 1.0000E+00 8 4.8224E-02 1.3003E+00 1.3053E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 7 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 7.142199E-01 0.000000E+00 2.369875E-01 5.042217E+00 5.638000E+00 0.000000E+00 2 1.288046E-01 0.000000E+00 7.719751E-02 1.981164E+00 2.050395E+00 0.000000E+00 3 1.337968E-02 0.000000E+00 1.358344E-01 5.713212E-01 6.770627E-01 0.000000E+00 4 1.118028E-02 0.000000E+00 2.557557E-01 2.729512E-01 3.486820E-01 0.000000E+00 5 2.436673E-03 0.000000E+00 6.085721E-02 1.077449E-01 1.309044E-01 0.000000E+00 6 6.824725E-04 0.000000E+00 7.884763E-02 1.619911E-02 1.726658E-02 0.000000E+00 7 5.336896E-05 0.000000E+00 8.396848E-03 7.060259E-03 7.344103E-03 0.000000E+00 8 3.330431E-04 0.000000E+00 1.721320E-02 1.342330E-03 1.435318E-03 0.000000E+00 :INFO : / 0.430D+01 0.706D+01 :INFO : Ratio Explained 1.676E-06 Expected diagonalization 5.6724E+00 2.5000E-04 :INFO : Singular value 5.641E+00 Weight 1.000E+00 Projections 1.244E-04 -2.993E-04 :INFO : Singular value 2.051E+00 Weight 1.000E+00 Projections -1.719E-05 1.533E-03 :INFO : Singular value 6.775E-01 Weight 1.000E+00 Projections 7.407E-04 -3.919E-04 :INFO : Singular value 3.484E-01 Weight 1.000E+00 Projections -8.265E-04 9.005E-04 :INFO : Singular value 1.308E-01 Weight 1.000E+00 Projections 1.134E-03 -2.522E-03 :INFO : Singular value 1.726E-02 Weight 9.998E-01 Projections -1.650E-03 2.104E-03 :INFO : Singular value 7.344E-03 Weight 9.988E-01 Projections 1.872E-03 -1.292E-05 :INFO : Singular value 1.435E-03 Weight 9.706E-01 Projections 2.374E-03 -4.551E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 17.94 1.022E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 21.56 2.481E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.98 :INFO : Bounds 0.556D-01 0.200D+00 0.679D+00 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 4.80 RED 0.596 PRED 0.131 NEXT 0.221 COND 1.21E-01 :INFOA : Angle MSEC to MSR1 Full 40.48 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.833E-05 |PRATT|= 1.543E-03 ANGLE= 85.2 DEGREES :DIRQ : |MSR1|= 5.563E-05 |PRATT|= 2.106E-03 ANGLE= 81.5 DEGREES :DIR : |MSR1|= 6.243E-05 |PRATT|= 2.611E-03 ANGLE= 82.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.056 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2713252 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335545 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335511 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376524 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378861 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376492 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378922 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688794 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689569 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688717 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689576 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970810 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.26565798 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.722 0.000 0.000 -6.722 partial forces :FOR002: 2.ATOM 6.937 0.000 0.000 6.937 partial forces :FOR003: 3.ATOM 2.837 0.000 0.000 2.837 partial forces :FOR004: 4.ATOM 2.522 0.000 0.000 2.522 partial forces :FOR005: 5.ATOM 2.852 0.000 0.000 2.852 partial forces :FOR006: 6.ATOM 2.568 0.000 0.000 2.568 partial forces :FOR007: 7.ATOM 83.182 0.000 0.000 -83.182 partial forces :FOR008: 8.ATOM 83.816 0.000 0.000 -83.816 partial forces :FOR009: 9.ATOM 83.214 0.000 0.000 -83.214 partial forces :FOR010: 10.ATOM 83.825 0.000 0.000 -83.825 partial forces :FOR011: 11.ATOM 84.644 59.864 59.836 0.809 partial forces :FOR012: 12.ATOM 84.664 59.850 59.877 -0.853 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.722 partial forces :FCA002: 2.ATOM 0.000 0.000 6.937 partial forces :FCA003: 3.ATOM 0.000 0.000 2.837 partial forces :FCA004: 4.ATOM 0.000 0.000 2.522 partial forces :FCA005: 5.ATOM 0.000 0.000 2.852 partial forces :FCA006: 6.ATOM 0.000 0.000 2.568 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.182 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.816 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.214 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.825 partial forces :FCA011: 11.ATOM 59.864 59.836 0.809 partial forces :FCA012: 12.ATOM 59.850 59.877 -0.853 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.722441602 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.937272734 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.836843094 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.522154090 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.851981252 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.567890720 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.182084569 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.816236463 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.213564102 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.824570418 partial forces :FGL011: 11.ATOM 59.863519861 59.835781380 0.808763649 partial forces :FGL012: 12.ATOM 59.850159035 59.877127398 -0.852997210 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE097: 97. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10466E+00 :EFG001: EFG = 4.53601 *10**21 V / m**2 V20 TOT/SRF= 3.92830 -0.07045 V22 TOT/SRF= 0.00908 0.00004 V22M TOT/SRF= -0.00180 -0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25893 -0.00180 0.00000 -2.25875 0.00000 0.00000 -0.00180 -2.27708 0.00000 0.00000 -2.27726 0.00000 0.00000 0.00000 4.53601 0.00000 0.00000 4.53601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0980 0.0000 -0.0980 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 5.6 :ETA001: ASYMM. ETA = 0.00408 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.51852 *10**21 V / m**2 V20 TOT/SRF= 3.91315 -0.07052 V22 TOT/SRF= 0.00181 0.00001 V22M TOT/SRF= 0.00183 -0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25745 0.00183 0.00000 -2.25668 0.00000 0.00000 0.00183 -2.26107 0.00000 0.00000 -2.26184 0.00000 0.00000 0.00000 4.51852 0.00000 0.00000 4.51852 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4175 0.0000 0.4175 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 22.7 :ETA002: ASYMM. ETA = 0.00114 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51033 *10**21 V / m**2 V20 TOT/SRF= -5.55540 -0.03579 V22 TOT/SRF= 0.00829 0.00009 V22M TOT/SRF= 3.30290 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21570 3.30290 0.00000 6.51033 0.00000 0.00000 3.30290 3.19912 0.00000 0.00000 -0.09550 0.00000 0.00000 0.00000 -6.41483 0.00000 0.00000 -6.41483 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9975 0.0000 0.9975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97066 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54342 *10**21 V / m**2 V20 TOT/SRF= -5.56324 -0.03583 V22 TOT/SRF= -0.01280 -0.00009 V22M TOT/SRF= 3.33145 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19914 3.33145 0.00000 -0.11954 0.00000 0.00000 3.33145 3.22474 0.00000 0.00000 6.54342 0.00000 0.00000 0.00000 -6.42387 0.00000 0.00000 -6.42387 MAIN DIRECTIONS OF THE EFG 1.0000 0.9962 0.0000 -0.9962 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96346 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50877 *10**21 V / m**2 V20 TOT/SRF= -5.55542 -0.03580 V22 TOT/SRF= 0.01168 0.00009 V22M TOT/SRF= -3.30133 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21910 -3.30133 0.00000 6.50877 0.00000 0.00000 -3.30133 3.19575 0.00000 0.00000 -0.09393 0.00000 0.00000 0.00000 -6.41484 0.00000 0.00000 -6.41484 MAIN DIRECTIONS OF THE EFG 1.0000 0.9965 0.0000 -0.9965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97114 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23941E+00 :EFG006: EFG = 6.54379 *10**21 V / m**2 V20 TOT/SRF= -5.56411 -0.03583 V22 TOT/SRF= -0.01249 -0.00007 V22M TOT/SRF= -3.33133 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19995 -3.33133 0.00000 -0.11891 0.00000 0.00000 -3.33133 3.22494 0.00000 0.00000 6.54379 0.00000 0.00000 0.00000 -6.42489 0.00000 0.00000 -6.42489 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9963 0.0000 0.9963 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24741 *10**21 V / m**2 V20 TOT/SRF= 7.14246 0.51745 V22 TOT/SRF= -0.00020 0.00011 V22M TOT/SRF= 0.07795 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12390 0.07795 0.00000 -4.20165 0.00000 0.00000 0.07795 -4.12350 0.00000 0.00000 -4.04575 0.00000 0.00000 0.00000 8.24741 0.00000 0.00000 8.24741 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68790E+00 :EFG008: EFG = 8.29611 *10**21 V / m**2 V20 TOT/SRF= 7.18464 0.51785 V22 TOT/SRF= 0.00401 -0.00008 V22M TOT/SRF= 0.04570 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14404 0.04570 0.00000 -4.10218 0.00000 0.00000 0.04570 -4.15207 0.00000 0.00000 -4.19393 0.00000 0.00000 0.00000 8.29611 0.00000 0.00000 8.29611 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9160 0.0000 0.9160 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24708 *10**21 V / m**2 V20 TOT/SRF= 7.14218 0.51742 V22 TOT/SRF= 0.00140 0.00014 V22M TOT/SRF= -0.04745 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12214 -0.04745 0.00000 -4.07607 0.00000 0.00000 -0.04745 -4.12494 0.00000 0.00000 -4.17101 0.00000 0.00000 0.00000 8.24708 0.00000 0.00000 8.24708 MAIN DIRECTIONS OF THE EFG 1.0000 0.9710 0.0000 -0.9710 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01151 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29445 *10**21 V / m**2 V20 TOT/SRF= 7.18321 0.51785 V22 TOT/SRF= 0.00391 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14332 -0.07895 0.00000 -4.06818 0.00000 0.00000 -0.07895 -4.15113 0.00000 0.00000 -4.22628 0.00000 0.00000 0.00000 8.29445 0.00000 0.00000 8.29445 MAIN DIRECTIONS OF THE EFG 1.0000 0.9517 0.0000 -0.9517 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75593 *10**21 V / m**2 V20 TOT/SRF= -5.94820 -0.47972 V22 TOT/SRF= -0.00000 -0.00000 V22M TOT/SRF= -9.32170 -0.87275 V21 TOT/SRF= -0.07632 -0.00080 V21M TOT/SRF= -0.11414 -0.00142 3.43419 -9.32170 -0.07632 12.75593 0.00000 0.00000 -9.32170 3.43420 -0.11414 0.00000 -5.86935 0.00000 -0.07632 -0.11414 -6.86839 0.00000 0.00000 -6.88658 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0944 1.0000 0.9996 0.0963 -0.0019 -0.1906 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07975 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55255E+00 :EFG012: EFG = 12.75594 *10**21 V / m**2 V20 TOT/SRF= -5.94773 -0.47971 V22 TOT/SRF= 0.00058 -0.00001 V22M TOT/SRF= -9.32197 -0.87276 V21 TOT/SRF= 0.07418 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43450 -9.32197 0.07418 12.75594 0.00000 0.00000 -9.32197 3.43335 0.11664 0.00000 -5.86981 0.00000 0.07418 0.11664 -6.86785 0.00000 0.00000 -6.88613 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0945 -1.0000 0.9996 -0.0967 -0.0022 0.1911 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.700800893 0.000000000 0.000000000 -30.700800893 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.023043091 0.000000000 0.000000000 31.023043091 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.635980908 0.000000000 0.000000000 -91.635980908 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.274205452 0.000000000 0.000000000 -84.274205452 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.834614786 0.000000000 0.000000000 -91.834614786 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.055575313 0.000000000 0.000000000 -84.055575313 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.943761277 0.000000000 0.000000000 -348.943761277 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.412260255 0.000000000 0.000000000 -350.412260255 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.997512237 0.000000000 0.000000000 -348.997512237 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.387017180 0.000000000 0.000000000 -350.387017180 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.284552359 239.908320802 239.898145514 2.623901286 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.298306982 239.908698790 239.916920354 -2.651168286 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254593E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254593E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254609E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254609E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534147E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534147E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540265E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540265E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534221E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534221E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540183E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540183E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8236019E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8236019E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8213458E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8213458E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8236063E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8236063E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8213900E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8213900E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444764E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444764E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444761E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444761E-02 :DEN : DENSITY INTEGRAL = -154607.59389429 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16707 0.62169 -0.45462 v5,v5c,v5x 0.16707 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 161 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 170 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 171 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 170 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 168 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 196 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 197 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984483 -6.2984455 -6.2984454 -6.2984430 -6.2981472 :EIG00006: -6.2981471 -6.2981456 -6.2981456 -3.6852819 -3.6852701 :EIG00011: -3.6852683 -3.6852632 -3.6852544 -3.6852530 -3.6852360 :EIG00016: -3.6852329 -3.6851880 -3.6851856 -3.6851845 -3.6851820 :EIG00021: -3.6851742 -3.6851696 -3.6851677 -3.6851663 -3.6851248 :EIG00026: -3.6850896 -3.6850738 -3.6850714 -3.6850647 -3.6850487 :EIG00031: -3.6850478 -3.6850326 -3.6784798 -3.6784746 -3.6784716 :EIG00036: -3.6784605 -3.6784344 -3.6784261 -3.6784250 -3.6784228 :EIG00041: -3.6771346 -3.6771223 -3.6771179 -3.6771148 -3.6771125 :EIG00046: -3.6771080 -3.6771042 -3.6771005 -3.6771000 -3.6770976 :EIG00051: -3.6770937 -3.6770915 -3.6770862 -3.6770791 -3.6770765 :EIG00056: -3.6770746 -3.6681544 -3.6681542 -3.6681514 -3.6681442 :EIG00061: -3.6681401 -3.6681276 -3.6681088 -3.6680876 -3.1243990 :EIG00066: -3.1243953 -3.1243945 -3.1243890 -3.1243741 -3.1243696 :EIG00071: -3.1243635 -3.1243575 -3.1230653 -3.1230632 -3.1230355 :EIG00076: -3.1230343 -3.1230244 -3.1230173 -3.1230172 -3.1230068 :EIG00081: -3.1184681 -3.1184413 -3.1184351 -3.1184017 -3.1183769 :EIG00086: -3.1183767 -3.1183591 -3.1183589 -1.9415858 -1.9413338 :EIG00091: -1.9409169 -1.9405489 -1.9377515 -1.9373934 -1.9370314 :EIG00096: -1.9369045 -1.9367813 -1.9367672 -1.9367056 -1.9365746 :EIG00101: -1.9358714 -1.9358680 -1.9358650 -1.9358635 -0.8931895 :EIG00106: -0.8923899 -0.8912756 -0.8905042 -0.8340966 -0.8340929 :EIG00111: -0.8339984 -0.8339955 -0.8016294 -0.8015889 -0.8015696 :EIG00116: -0.8014603 -0.8005860 -0.8005696 -0.8004667 -0.8004646 :EIG00121: -0.7471469 -0.7459521 -0.7415840 -0.7413376 -0.7413304 :EIG00126: -0.7392415 -0.7392403 -0.7339960 -0.7250800 -0.7229398 :EIG00131: -0.7229377 -0.7220317 -0.7205063 -0.7205050 -0.7196695 :EIG00136: -0.7195516 -0.6442100 -0.6442085 -0.6416861 -0.6416666 :EIG00141: -0.6372529 -0.6372152 -0.6322348 -0.6322203 -0.6277979 :EIG00146: -0.6277930 -0.6258217 -0.6258195 -0.6236678 -0.6236545 :EIG00151: -0.6223645 -0.6223208 -0.6200618 -0.6199442 -0.6176858 :EIG00156: -0.6174913 -0.6144557 -0.6142016 -0.6141062 -0.6119083 :EIG00161: -0.6090624 -0.6078730 -0.6042427 -0.6023628 -0.6017112 :EIG00166: -0.6014039 -0.6013439 -0.6011112 -0.6002948 -0.5980829 :EIG00171: -0.5979858 -0.5969846 -0.5964681 -0.5960799 -0.5960589 :EIG00176: -0.5947878 -0.5920156 -0.5919827 -0.5896717 -0.5896259 :EIG00181: -0.5799876 -0.5748089 -0.5740365 -0.5731638 -0.0333173 :EIG00186: -0.0333095 -0.0333076 -0.0332814 -0.0286483 -0.0286358 :EIG00191: -0.0286271 -0.0286220 0.0583952 0.0584023 0.0597151 :EIG00196: 0.0597155 0.1404244 0.1404437 0.1413015 0.1413656 :EIG00201: 0.1431656 0.1432204 0.1442021 0.1442127 0.1613234 :EIG00206: 0.1617604 0.1638475 0.1663421 0.1693396 0.1693411 :EIG00211: 0.1727011 0.1727014 0.1871952 0.1873956 0.1879495 :EIG00216: 0.1885498 0.1917640 0.1921147 0.1926130 0.1929906 :EIG00221: 0.2249208 0.2340685 0.2448111 0.2496255 0.2687187 :EIG00226: 0.2687960 0.2692729 0.2693079 0.2697311 0.2701801 :EIG00231: 0.2706996 0.2724193 0.3100162 0.3103164 0.3173823 :EIG00236: 0.3184655 0.3318094 0.3318616 0.3333539 0.3341435 :EIG00241: 0.3355976 0.3356919 0.3365073 0.3378086 0.3378877 :EIG00246: 0.3385365 0.3394145 0.3436093 0.3445686 0.3461161 :EIG00251: 0.3468753 0.3474542 0.3539491 0.3600974 0.3602235 :EIG00256: 0.3630726 0.3643185 0.3685910 0.3718435 0.3723170 :EIG00261: 0.3734614 0.3756360 0.3794737 0.3814648 0.3816049 :EIG00266: 0.3844524 0.3861483 0.3906838 0.3927525 0.3935341 :EIG00271: 0.3953801 0.3958036 0.3961237 0.3977661 0.3989691 :EIG00276: 0.3994473 0.3996340 0.3998019 0.4021471 0.4027124 :EIG00281: 0.4081897 0.4082906 0.4148023 0.4148163 0.4812174 :EIG00286: 0.4812524 0.4874245 0.4876081 0.4960387 0.4962363 :EIG00291: 0.5010871 0.5012848 0.5017590 0.5017744 0.5021717 :EIG00296: 0.5022402 0.5774055 0.5776989 0.5780621 0.5784532 :EIG00301: 0.5793005 0.5801950 0.5803621 0.5805411 0.6606180 :EIG00306: 0.6606324 0.6614200 0.6615506 0.6855965 0.6904285 :EIG00311: 0.6931775 0.6933434 0.7647659 0.7679555 0.7720285 :EIG00316: 0.7778176 0.7834844 0.7836829 0.7874666 0.7901628 :EIG00321: 0.7908754 0.7971463 0.8000703 0.8155269 0.8407457 :EIG00326: 0.8407793 0.8561709 0.8562335 0.8808898 0.8809626 :EIG00331: 0.8843811 0.8969181 0.9019299 0.9027058 0.9042120 :EIG00336: 0.9127613 0.9202486 0.9229274 0.9404329 0.9582843 :EIG00341: 0.9674200 0.9675808 0.9675959 0.9677939 0.9693754 :EIG00346: 0.9695709 0.9700417 0.9705068 0.9852648 1.0017439 :EIG00351: 1.0031768 1.0046684 1.0060746 1.0065273 1.0159638 :EIG00356: 1.0165668 1.0170456 1.0170711 1.0220547 1.0222928 :EIG00361: 1.0223063 1.0223805 1.0275849 1.0306412 1.0321959 :EIG00366: 1.0398946 1.0470373 1.0534117 1.0561943 1.0563243 :EIG00371: 1.0772451 1.0778159 1.0921090 1.1004726 1.1099164 :EIG00376: 1.1156498 1.1237267 1.1249738 1.1419226 1.1463123 :EIG00381: 1.1463732 1.1486981 1.1494054 1.1519415 1.1596142 :EIG00386: 1.1716783 1.1722440 1.1742392 1.1750684 1.1755550 :EIG00391: 1.1766490 1.1769400 1.1776104 1.1785901 1.1788259 :EIG00396: 1.1806079 1.1892181 1.1894065 1.1900300 1.1929702 :EIG00401: 1.1930104 1.1933959 1.1937953 1.1946783 1.2014058 :EIG00406: 1.2080555 1.2136309 1.2160304 1.2441307 1.2448546 :EIG00411: 1.2769017 1.2790452 1.2817690 1.2853732 1.2874006 :EIG00416: 1.2956483 1.2985683 1.3107009 1.3244893 1.3274424 :EIG00421: 1.3351366 1.3385179 1.3407837 1.3417333 1.3446653 :EIG00426: 1.3592803 1.3603447 1.3905414 1.4081769 1.4082326 :EIG00431: 1.4083402 1.4083450 1.4231615 1.4232802 1.4416146 :EIG00436: 1.4432733 1.4617348 1.4654177 1.4661018 1.4715772 :EIG00441: 1.4720395 1.4734902 1.4875444 1.4931534 1.4951306 :EIG00446: 1.4979941 1.4997820 1.5147356 1.5293022 1.5357715 :EIG00451: 1.5384428 1.5442124 1.5583238 1.5607395 1.5622452 :EIG00456: 1.5630296 1.5632122 1.5677029 1.5692610 1.5699755 :EIG00461: 1.5726798 1.5732947 1.5751045 1.5752093 1.5948408 :EIG00466: 1.5969396 1.6148310 1.6198067 1.6238503 1.6362288 :EIG00471: 1.6505707 1.6509105 1.6606217 1.6711901 1.6771354 :EIG00476: 1.6826633 1.6831769 1.6860840 1.6877807 1.7015998 :EIG00481: 1.7133805 1.7190941 1.7274704 1.7491781 1.7717106 :EIG00486: 1.7745240 1.8005960 1.8008872 1.8044258 1.8056196 :EIG00491: 1.8213623 1.8229418 1.8286193 1.8318786 1.8320343 :EIG00496: 1.8515396 1.8568165 1.8579730 1.8690398 1.8794951 :EIG00501: 1.8950686 1.9016392 1.9023798 1.9076954 1.9112171 :EIG00506: 1.9114471 1.9257793 1.9407363 1.9440974 1.9470055 :EIG00511: 1.9487446 1.9499836 1.9606620 1.9617354 1.9725521 :EIG00516: 1.9787578 1.9801232 1.9824912 1.9866896 1.9964408 :EIG00521: 2.0051107 2.0113799 2.0120332 2.0122307 2.0187630 :EIG00526: 2.0189834 2.0231438 2.0277020 2.0297102 2.0308409 :EIG00531: 2.0336392 2.0361322 2.0399901 2.0410364 2.0412015 :EIG00536: 2.0442997 2.0476741 2.0506265 2.0555033 2.0589168 :EIG00541: 2.0606339 2.0697575 2.0775050 2.0783789 2.0852428 :EIG00546: 2.0868189 2.0899042 2.0931710 2.0973738 2.0993033 :EIG00551: 2.1021394 2.1032076 2.1035801 2.1106836 2.1111704 :EIG00556: 2.1148827 2.1155808 2.1164078 2.1165693 2.1265016 :EIG00561: 2.1276944 2.1292697 2.1299269 2.1414373 2.1426962 :EIG00566: 2.1448561 2.1486840 2.1554533 2.1646425 2.1708497 :EIG00571: 2.1737107 2.1817066 2.1956790 2.1972359 2.2056456 :EIG00576: 2.2271999 2.2536518 2.2556471 2.2621887 2.2649459 :EIG00581: 2.2652233 2.2715578 2.2730254 2.2765438 2.2785088 :EIG00586: 2.2786856 2.2797164 2.2951271 2.2960665 2.2981220 :EIG00591: 2.2982663 2.3056894 2.3073659 2.3120471 2.3130780 :EIG00596: 2.3167565 2.3172443 2.3178635 2.3322191 2.3348106 :EIG00601: 2.3431156 2.3484464 2.3493515 2.3508348 2.3570725 :EIG00606: 2.3577009 2.3592369 2.3614932 2.3617300 2.3631057 :EIG00611: 2.3684992 2.3732385 2.3798249 2.3812828 2.3886455 :EIG00616: 2.3923432 2.3996202 2.3997774 2.4005986 2.4025618 :EIG00621: 2.4066486 2.4125245 2.4135101 2.4152641 2.4171934 :EIG00626: 2.4186603 2.4233365 2.4234355 2.4367456 2.4367651 :EIG00631: 2.4403739 2.4419821 2.4460387 2.4468425 2.4599242 :EIG00636: 2.4629459 2.4639002 2.4642557 2.4729481 2.4754664 :EIG00641: 2.4770101 2.4796631 2.4816432 2.4861024 2.4889153 :EIG00646: 2.4889924 2.4957812 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984483 -6.2984483 -6.2984455 -6.2984455 -6.2984454 -6.2984454 -6.2984430 -6.2984430 -6.2981472 -6.2981472 -6.2981471 -6.2981471 -6.2981456 -6.2981456 -6.2981456 -6.2981456 -3.8134826 -3.8134826 -3.8134568 -3.8134568 -3.8134444 -3.8134444 -3.8134174 -3.8134174 -3.8134168 -3.8134168 -3.8134073 -3.8134073 -3.8134041 -3.8134041 -3.8133991 -3.8133991 -3.8133119 -3.8133119 -3.8133068 -3.8133068 -3.8132973 -3.8132973 -3.8132896 -3.8132896 -3.8132361 -3.8132361 -3.8132309 -3.8132309 -3.8132300 -3.8132300 -3.8132289 -3.8132289 -3.8044766 -3.8044766 -3.8044642 -3.8044642 -3.8044589 -3.8044589 -3.8044508 -3.8044508 -3.8044481 -3.8044481 -3.8044457 -3.8044457 -3.8044429 -3.8044429 -3.8044276 -3.8044276 -3.7062413 -3.7062413 -3.7060832 -3.7060832 -3.7059618 -3.7059618 -3.7059392 -3.7059392 -3.7052182 -3.7052182 -3.7050958 -3.7050957 -3.7050937 -3.7050937 -3.7049306 -3.7049305 -3.5868068 -3.5868068 -3.5867859 -3.5867859 -3.5867712 -3.5867712 -3.5867512 -3.5867512 -3.5867194 -3.5867194 -3.5867097 -3.5867097 -3.5867071 -3.5867071 -3.5867034 -3.5867034 -3.5827057 -3.5827057 -3.5826912 -3.5826912 -3.5826885 -3.5826885 -3.5826565 -3.5826565 -3.5826410 -3.5826410 -3.5826333 -3.5826333 -3.5826317 -3.5826317 -3.5826296 -3.5826296 -3.5815419 -3.5815419 -3.5815336 -3.5815336 -3.5815233 -3.5815233 -3.5815207 -3.5815207 -3.5814975 -3.5814975 -3.5814860 -3.5814860 -3.5814839 -3.5814839 -3.5814780 -3.5814780 -3.5739755 -3.5739755 -3.5739639 -3.5739639 -3.5739593 -3.5739593 -3.5739535 -3.5739535 -3.5739498 -3.5739498 -3.5739464 -3.5739464 -3.5739402 -3.5739402 -3.5739193 -3.5739193 -2.8440757 -2.8440757 -2.8440196 -2.8440196 -2.8439875 -2.8439875 -2.8439281 -2.8439281 -2.8414968 -2.8414968 -2.8414545 -2.8414545 -2.8414455 -2.8414455 -2.8414343 -2.8414343 -2.8387086 -2.8387086 -2.8386480 -2.8386480 -2.8386134 -2.8386133 -2.8386000 -2.8386000 -2.8383601 -2.8383600 -2.8383493 -2.8383493 -2.8383162 -2.8383161 -2.8383020 -2.8383020 -1.9415856 -1.9415856 -1.9413326 -1.9413326 -1.9409138 -1.9409138 -1.9405438 -1.9405438 -1.9377511 -1.9377511 -1.9373913 -1.9373913 -1.9370286 -1.9370286 -1.9369029 -1.9369029 -1.9367812 -1.9367812 -1.9367671 -1.9367671 -1.9367045 -1.9367045 -1.9365716 -1.9365716 -1.9358714 -1.9358714 -1.9358680 -1.9358680 -1.9358650 -1.9358650 -1.9358635 -1.9358635 -0.8936237 -0.8936237 -0.8928253 -0.8928253 -0.8917163 -0.8917163 -0.8909517 -0.8909517 -0.8347702 -0.8347702 -0.8347672 -0.8347672 -0.8346670 -0.8346670 -0.8346655 -0.8346655 -0.8044209 -0.8044209 -0.8044055 -0.8044055 -0.8043640 -0.8043640 -0.8043218 -0.8043218 -0.7981014 -0.7981014 -0.7980710 -0.7980710 -0.7980571 -0.7980571 -0.7980437 -0.7980437 -0.7487157 -0.7487157 -0.7477075 -0.7477075 -0.7434969 -0.7434969 -0.7423176 -0.7423176 -0.7423109 -0.7423109 -0.7403288 -0.7403288 -0.7403107 -0.7403107 -0.7360572 -0.7360572 -0.7259941 -0.7259941 -0.7245919 -0.7245919 -0.7245794 -0.7245794 -0.7238132 -0.7238132 -0.7225069 -0.7225069 -0.7224659 -0.7224659 -0.7207730 -0.7207730 -0.7205626 -0.7205625 -0.6760848 -0.6760848 -0.6760803 -0.6760803 -0.6743451 -0.6743451 -0.6742918 -0.6742918 -0.6640005 -0.6640005 -0.6636390 -0.6636390 -0.6628791 -0.6628791 -0.6615416 -0.6615416 -0.6594317 -0.6594317 -0.6589924 -0.6589924 -0.6573403 -0.6573403 -0.6569185 -0.6569185 -0.6552323 -0.6552323 -0.6551348 -0.6551348 -0.6546179 -0.6546179 -0.6544657 -0.6544657 -0.6110513 -0.6110513 -0.6110479 -0.6110479 -0.6109162 -0.6109162 -0.6109138 -0.6109138 -0.5946733 -0.5946733 -0.5945427 -0.5945427 -0.5940234 -0.5940234 -0.5936224 -0.5936224 -0.5924821 -0.5924821 -0.5917526 -0.5917526 -0.5916118 -0.5916118 -0.5902599 -0.5902599 -0.5852590 -0.5852590 -0.5847234 -0.5847234 -0.5845040 -0.5845040 -0.5835805 -0.5835805 -0.5823644 -0.5823644 -0.5814368 -0.5814368 -0.5796354 -0.5796354 -0.5786339 -0.5786339 -0.5779999 -0.5779999 -0.5774485 -0.5774485 -0.5759079 -0.5759079 -0.5751559 -0.5751559 -0.5725191 -0.5725191 -0.5724423 -0.5724423 -0.5716969 -0.5716969 -0.5715990 -0.5715990 -0.5646738 -0.5646738 -0.5593534 -0.5593534 -0.5573901 -0.5573901 -0.5572762 -0.5572762 -0.0346076 -0.0346076 -0.0345993 -0.0345993 -0.0345973 -0.0345973 -0.0345755 -0.0345755 -0.0313203 -0.0313203 -0.0313097 -0.0313097 -0.0312994 -0.0312994 -0.0312971 -0.0312971 0.0589393 0.0589393 0.0589470 0.0589470 0.0603139 0.0603139 0.0603155 0.0603155 0.1326897 0.1326898 0.1326911 0.1326911 0.1329557 0.1329557 0.1329734 0.1329734 0.1462102 0.1462102 0.1462695 0.1462695 0.1464310 0.1464311 0.1464870 0.1464870 0.1579830 0.1579830 0.1583031 0.1583031 0.1600758 0.1600758 0.1621930 0.1621930 0.1725508 0.1725508 0.1727982 0.1727982 0.1734251 0.1734251 0.1739067 0.1739067 0.1748353 0.1748354 0.1755215 0.1755215 0.1757950 0.1757950 0.1758282 0.1758282 0.2055877 0.2055877 0.2059063 0.2059063 0.2064638 0.2064638 0.2069566 0.2069566 0.2285071 0.2285072 0.2366064 0.2366064 0.2455111 0.2455111 0.2490477 0.2490477 0.2603246 0.2603247 0.2607651 0.2607651 0.2628712 0.2628712 0.2650162 0.2650162 0.2730986 0.2730986 0.2733882 0.2733882 0.2740555 0.2740556 0.2743274 0.2743274 0.3098328 0.3098329 0.3101646 0.3101646 0.3169315 0.3169315 0.3180871 0.3180871 0.3312850 0.3312850 0.3317394 0.3317395 0.3333532 0.3333532 0.3338526 0.3338527 0.3338776 0.3338776 0.3344291 0.3344291 0.3357336 0.3357336 0.3369848 0.3369848 0.3387967 0.3387967 0.3394522 0.3394522 0.3401327 0.3401327 0.3442266 0.3442266 0.3447741 0.3447741 0.3455761 0.3455761 0.3465370 0.3465370 0.3474718 0.3474718 0.3542181 0.3542181 0.3583272 0.3583272 0.3586592 0.3586592 0.3615507 0.3615507 0.3626499 0.3626500 0.3691031 0.3691031 0.3719816 0.3719816 0.3723812 0.3723812 0.3734405 0.3734405 0.3756761 0.3756761 0.3779402 0.3779402 0.3799333 0.3799333 0.3807503 0.3807503 0.3842417 0.3842417 0.3846915 0.3846915 0.3906140 0.3906140 0.3920704 0.3920704 0.3925363 0.3925363 0.3946981 0.3946981 0.3949714 0.3949714 0.3969583 0.3969583 0.3970371 0.3970371 0.3989524 0.3989524 0.3999157 0.3999157 0.4001417 0.4001417 0.4009945 0.4009945 0.4021328 0.4021328 0.4037357 0.4037357 0.4081592 0.4081593 0.4083354 0.4083354 0.4147618 0.4147618 0.4148749 0.4148749 0.4707145 0.4707145 0.4771154 0.4771154 0.4848060 0.4848060 0.4885549 0.4885549 0.4903337 0.4903337 0.4939267 0.4939267 0.4985199 0.4985199 0.5007004 0.5007004 0.5085513 0.5085513 0.5094176 0.5094176 0.5125429 0.5125429 0.5159849 0.5159849 0.5613782 0.5613782 0.5619984 0.5619984 0.5625917 0.5625917 0.5627823 0.5627823 0.5922737 0.5922737 0.5929360 0.5929360 0.5934616 0.5934616 0.5935279 0.5935279 0.6645368 0.6645368 0.6645823 0.6645823 0.6653195 0.6653195 0.6653407 0.6653407 0.6900495 0.6900495 0.6951953 0.6951953 0.6982273 0.6982273 0.6985286 0.6985286 0.7647697 0.7647697 0.7683232 0.7683232 0.7720469 0.7720469 0.7779820 0.7779820 0.7839762 0.7839762 0.7864780 0.7864780 0.7918241 0.7918241 0.7945432 0.7945432 0.7949983 0.7949983 0.7972059 0.7972059 0.8014908 0.8014908 0.8155720 0.8155720 0.8408033 0.8408033 0.8408536 0.8408536 0.8563044 0.8563044 0.8563811 0.8563811 0.8810614 0.8810614 0.8811533 0.8811533 0.8843721 0.8843721 0.8968503 0.8968503 0.9021301 0.9021301 0.9029176 0.9029176 0.9042192 0.9042192 0.9127314 0.9127314 0.9202577 0.9202577 0.9229126 0.9229126 0.9404448 0.9404448 0.9583029 0.9583029 0.9673985 0.9673985 0.9675715 0.9675716 0.9676333 0.9676333 0.9677842 0.9677842 0.9732411 0.9732411 0.9734716 0.9734716 0.9739567 0.9739567 0.9744128 0.9744128 0.9852828 0.9852828 1.0017096 1.0017097 1.0031895 1.0031895 1.0045656 1.0045656 1.0059157 1.0059157 1.0064993 1.0064993 1.0159053 1.0159053 1.0160257 1.0160257 1.0173409 1.0173409 1.0182417 1.0182417 1.0221745 1.0221745 1.0223475 1.0223475 1.0225883 1.0225883 1.0226541 1.0226541 1.0277267 1.0277267 1.0307245 1.0307245 1.0324192 1.0324192 1.0401029 1.0401029 1.0473285 1.0473285 1.0535712 1.0535712 1.0563150 1.0563150 1.0564883 1.0564883 1.0772437 1.0772437 1.0779072 1.0779072 1.0921002 1.0921002 1.1004646 1.1004646 1.1098839 1.1098839 1.1155694 1.1155695 1.1228953 1.1228953 1.1257715 1.1257715 1.1420463 1.1420463 1.1461005 1.1461005 1.1462478 1.1462478 1.1488801 1.1488801 1.1496310 1.1496310 1.1523898 1.1523898 1.1598411 1.1598411 1.1717192 1.1717192 1.1722188 1.1722188 1.1742974 1.1742974 1.1747569 1.1747569 1.1757906 1.1757906 1.1768095 1.1768095 1.1768477 1.1768477 1.1777535 1.1777535 1.1787445 1.1787445 1.1789253 1.1789253 1.1806575 1.1806575 1.1890449 1.1890449 1.1893710 1.1893710 1.1900391 1.1900391 1.1927854 1.1927854 1.1931393 1.1931393 1.1934373 1.1934373 1.1938566 1.1938566 1.1948872 1.1948872 1.2014063 1.2014063 1.2083371 1.2083371 1.2134920 1.2134920 1.2163823 1.2163823 1.2440763 1.2440763 1.2449896 1.2449896 1.2768955 1.2768955 1.2790544 1.2790544 1.2817481 1.2817481 1.2853848 1.2853848 1.2873735 1.2873735 1.2956682 1.2956682 1.2985901 1.2985901 1.3107151 1.3107151 1.3244636 1.3244636 1.3273762 1.3273762 1.3351804 1.3351804 1.3384871 1.3384871 1.3408080 1.3408080 1.3417541 1.3417541 1.3446842 1.3446842 1.3592594 1.3592594 1.3603448 1.3603448 1.3905578 1.3905578 1.4082215 1.4082215 1.4082345 1.4082345 1.4083781 1.4083781 1.4083951 1.4083951 1.4222004 1.4222004 1.4222957 1.4222957 1.4401048 1.4401048 1.4426332 1.4426332 1.4603818 1.4603818 1.4656075 1.4656075 1.4665596 1.4665596 1.4699830 1.4699830 1.4713435 1.4713435 1.4721227 1.4721227 1.4825747 1.4825748 1.4877699 1.4877699 1.4938596 1.4938596 1.4948277 1.4948277 1.4968157 1.4968157 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233932 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.044614.0399 1.0272 1.0271 1.0246 0.6742 1.2467 0.7313 1.2704 1.2705 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0239 -6.1963 5.8356 -3.1136 0.6626 -0.1378 13.9990 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1438 0.1943 0.1382 0.2249 4.3821 0.4105 0.0408 0.2585 QXX QXY QYY QZZ UP TO R :VZZ001: -2.30910 -0.00205 -2.32278 4.63188 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044614.0399 1.0272 1.0271 1.0246 0.6742 1.2467 0.7313 1.2704 1.2706 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0240 -6.1958 5.8357 -3.1136 0.6635 -0.1376 13.9990 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1436 0.1937 0.1382 0.2250 4.3812 0.4102 0.0408 0.2585 QXX QXY QYY QZZ UP TO R :VZZ002: -2.31359 0.00210 -2.32165 4.63525 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537890 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4081 0.1606 0.0143 1.7792 1.7791 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9177 -1.9337 5.2493 -0.6200 0.0077 -0.5841 0.0014 -0.6763 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0342 0.3011 0.1588 0.3015 0.1529 0.2887 0.0129 0.2912 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20257 3.28206 3.18497 -6.38754 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538064 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9177 -1.9334 5.2490 -0.6197 0.0077 -0.5862 0.0014 -0.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0341 0.3034 0.1590 0.3015 0.1534 0.2895 0.0128 0.2903 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18513 3.31112 3.21205 -6.39718 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537883 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9177 -1.9337 5.2492 -0.6200 0.0077 -0.5855 0.0014 -0.6757 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0342 0.3008 0.1589 0.3014 0.1529 0.2890 0.0129 0.2910 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20507 -3.28100 3.18315 -6.38822 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538010 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4080 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9178 -1.9334 5.2489 -0.6197 0.0076 -0.5903 0.0014 -0.6780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0341 0.3037 0.1591 0.3017 0.1534 0.2895 0.0128 0.2907 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18700 -3.31071 3.21029 -6.39729 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568857 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6669 -0.7124 0.0609 -0.3076 0.0040 -0.8277 0.0010 -1.0828 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0304 0.2285 3.7920 0.2683 0.0100 0.3627 0.0024 0.3742 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80927 0.07765 -3.80864 7.61791 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568961 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0141 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6670 -0.7121 0.0652 -0.2883 0.0040 -0.8259 0.0010 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0303 0.2265 3.7879 0.2683 0.0100 0.3625 0.0024 0.3743 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82875 0.04525 -3.83690 7.66565 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568848 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6670 -0.7124 0.0615 -0.3046 0.0040 -0.8263 0.0010 -1.0804 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0304 0.2273 3.7915 0.2681 0.0100 0.3621 0.0024 0.3738 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80739 -0.04706 -3.80958 7.61697 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568920 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0141 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6669 -0.7122 0.0635 -0.2960 0.0040 -0.8286 0.0010 -1.0828 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0304 0.2276 3.7896 0.2688 0.0100 0.3629 0.0024 0.3747 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82839 -0.07859 -3.83687 7.66526 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697104 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0381 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6568 -0.8119 0.1078 -0.3221 0.0082 -1.2743 0.0023 -1.7428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0376 0.2588 3.8433 0.2804 0.0298 0.4163 0.0075 0.3822 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13073 -8.36012 3.13012 -6.26084 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697134 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9511 0.0381 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6568 -0.8119 0.1083 -0.3205 0.0082 -1.2748 0.0023 -1.7455 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0377 0.2592 3.8429 0.2805 0.0298 0.4163 0.0075 0.3821 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13048 -8.36065 3.12997 -6.26045 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.022938 :SUM : SUM OF EIGENVALUES = -766.004202426 :XSUM : SUM OF EIGENVALUES = -766.559846363 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1295757635 Phidc= 93.8450862659 Eimp-TrlogGimp= -42.9894301662 Tr(Sigma*G)/2-Phidc= -50.7155105024 = 17.5254202971 sum_i Sigma_oo(i)*n(i)/2= 43.3693463971 *n/2= 44.0931522688 :EORB -29.8201727708 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.928249517 0.000000000 0.000000000 23.928249517 :1S 001: 1S -5586.651352213 Ry :2S 001: 2S -975.842858165 Ry :2PP001: 2P* -934.623343903 Ry :2P 001: 2P -814.978667876 Ry :3S 001: 3S -227.562205037 Ry :3PP001: 3P* -209.124534619 Ry :3P 001: 3P -182.925096720 Ry :3DD001: 3D* -152.196866333 Ry :3D 001: 3D -146.536148787 Ry :4S 001: 4S -47.857677649 Ry :4PP001: 4P* -40.081486646 Ry :4P 001: 4P -33.885015822 Ry :4DD001: 4D* -21.153488437 Ry :4D 001: 4D -20.003334844 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.146483232 0.000000000 0.000000000 -24.146483232 :1S 002: 1S -5586.651371503 Ry :2S 002: 2S -975.842878130 Ry :2PP002: 2P* -934.623363735 Ry :2P 002: 2P -814.978687793 Ry :3S 002: 3S -227.562224854 Ry :3PP002: 3P* -209.124554506 Ry :3P 002: 3P -182.925116423 Ry :3DD002: 3D* -152.196886297 Ry :3D 002: 3D -146.536168715 Ry :4S 002: 4S -47.857692065 Ry :4PP002: 4P* -40.081500959 Ry :4P 002: 4P -33.885029267 Ry :4DD002: 4D* -21.153501643 Ry :4D 002: 4D -20.003347779 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.476081078 0.000000000 0.000000000 94.476081078 :1S 003: 1S -1169.832104772 Ry :2S 003: 2S -157.442741976 Ry :2PP003: 2P* -143.181008406 Ry :2P 003: 2P -138.152998096 Ry :3S 003: 3S -23.441589032 Ry :3PP003: 3P* -18.262810394 Ry :3P 003: 3P -17.492046908 Ry :3DD003: 3D* -8.405203449 Ry :3D 003: 3D -8.270709194 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.802237359 0.000000000 0.000000000 86.802237359 :1S 004: 1S -1169.831820245 Ry :2S 004: 2S -157.442441494 Ry :2PP004: 2P* -143.180709449 Ry :2P 004: 2P -138.152698841 Ry :3S 004: 3S -23.441284857 Ry :3PP004: 3P* -18.262506065 Ry :3P 004: 3P -17.491742385 Ry :3DD004: 3D* -8.404897843 Ry :3D 004: 3D -8.270403518 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.672433707 0.000000000 0.000000000 94.672433707 :1S 005: 1S -1169.832106654 Ry :2S 005: 2S -157.442743305 Ry :2PP005: 2P* -143.181009806 Ry :2P 005: 2P -138.152999484 Ry :3S 005: 3S -23.441590156 Ry :3PP005: 3P* -18.262811518 Ry :3P 005: 3P -17.492048026 Ry :3DD005: 3D* -8.405204534 Ry :3D 005: 3D -8.270710276 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.608391424 0.000000000 0.000000000 86.608391424 :1S 006: 1S -1169.831808668 Ry :2S 006: 2S -157.442431161 Ry :2PP006: 2P* -143.180698894 Ry :2P 006: 2P -138.152688323 Ry :3S 006: 3S -23.441276871 Ry :3PP006: 3P* -18.262498059 Ry :3P 006: 3P -17.491734439 Ry :3DD006: 3D* -8.404889830 Ry :3D 006: 3D -8.270395527 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.755044818 0.000000000 0.000000000 265.755044818 :1S 007: 1S -36.591503945 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.589771638 0.000000000 0.000000000 266.589771638 :1S 008: 1S -36.591320130 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.789385051 0.000000000 0.000000000 265.789385051 :1S 009: 1S -36.591525580 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.565913438 0.000000000 0.000000000 266.565913438 :1S 010: 1S -36.591303721 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.634371436 -180.041684009 -180.056672110 -1.802765781 :1S 011: 1S -36.638235557 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.632876538 -180.056181785 -180.039983338 1.810418372 :1S 012: 1S -36.638239527 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.731633 0.000000 5496469.108908 5504166.840541 :RTO002: 2 7697.715876 0.000000 5496469.113868 5504166.829743 :RTO003: 3 163.938214 0.000000 72195.838614 72359.776828 :RTO004: 4 163.918118 0.000000 72195.839442 72359.757560 :RTO005: 5 163.938102 0.000000 72195.838637 72359.776739 :RTO006: 6 163.917981 0.000000 72195.839316 72359.757297 :RTO007: 7 15.118740 0.000000 304.084533 319.203273 :RTO008: 8 15.117551 0.000000 304.084648 319.202198 :RTO009: 9 15.118611 0.000000 304.084554 319.203165 :RTO010: 10 15.117465 0.000000 304.084624 319.202089 :RTO011: 11 14.964603 0.000000 304.065517 319.030120 :RTO012: 12 14.964743 0.000000 304.065518 319.030261 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2875818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2339184 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2339242 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5377170 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378911 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5377098 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378371 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688570 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689612 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688475 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689204 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971039 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971342 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01982 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2713252 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335545 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335511 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376524 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378861 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376492 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378922 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688794 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689569 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688717 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689576 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970810 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002520 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002618 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000514 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000189 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000488 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000406 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000487 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000115 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000307 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000663 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000250 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000501 :DIS : CHARGE DISTANCE ( 0.0002618 for atom 2 spin 1) 0.0000700 :BIG check (qbig,qrms,qtot) 0.873D-04 0.740D-04 0.700D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 16 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 5.225E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 1.288E-04 % Step History 1 2.8297E-02 5.9649E-01 1.9216E-01 1.0000E+00 2 3.3982E-02 7.8353E-01 3.1897E-01 1.0000E+00 3 4.2034E-02 9.3906E-01 4.0872E-01 1.0000E+00 4 4.8064E-02 9.5235E-01 3.7082E-01 1.0000E+00 5 5.2743E-02 1.0177E+00 3.3167E-01 1.0000E+00 6 5.4689E-02 1.3003E+00 2.6316E-01 1.0000E+00 7 4.8224E-02 5.9642E-01 1.3053E-01 1.0000E+00 8 5.5574E-02 5.9642E-01 2.2086E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 8 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.627344E-01 0.000000E+00 4.919192E-02 5.969640E+00 6.092958E+00 0.000000E+00 2 6.028915E-02 0.000000E+00 6.594246E-02 1.399598E+00 1.557874E+00 0.000000E+00 3 7.113890E-03 0.000000E+00 6.001078E-02 4.241890E-01 5.600447E-01 0.000000E+00 4 4.771263E-03 0.000000E+00 1.394214E-01 1.645609E-01 1.804398E-01 0.000000E+00 5 8.013563E-05 0.000000E+00 2.225166E-02 1.277980E-03 1.361746E-03 0.000000E+00 6 4.068770E-04 1.784991E-04 9.389131E-02 2.479586E-03 2.805527E-03 0.000000E+00 7 4.068770E-04 -1.784991E-04 5.120222E-03 1.498321E-02 1.671422E-02 0.000000E+00 8 4.886021E-04 0.000000E+00 4.613780E-04 2.327100E-02 2.409285E-02 0.000000E+00 :INFO : / 0.595D+01 0.165D+02 :INFO : Ratio Explained 7.809E-06 Expected diagonalization 5.1839E+00 2.5000E-04 :INFO : Singular value 6.093E+00 Weight 1.000E+00 Projections 8.911E-04 -7.466E-04 :INFO : Singular value 1.560E+00 Weight 1.000E+00 Projections 3.843E-03 -2.428E-05 :INFO : Singular value 5.597E-01 Weight 1.000E+00 Projections -3.000E-03 5.648E-04 :INFO : Singular value 1.804E-01 Weight 1.000E+00 Projections -4.655E-04 -3.508E-06 :INFO : Singular value 2.410E-02 Weight 9.999E-01 Projections -8.267E-04 -2.138E-03 :INFO : Singular value 1.671E-02 Weight 9.998E-01 Projections -3.469E-04 2.298E-03 :INFO : Singular value 2.806E-03 Weight 9.921E-01 Projections -5.945E-04 -3.368E-03 :INFO : Singular value 1.362E-03 Weight 9.674E-01 Projections 1.603E-03 2.538E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 33.83 1.744E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 39.45 4.032E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.674D-01 0.200D+00 0.715D+00 0.674D-01 :DIRM : MEMORY 8/8 RESCALE 4.21 RED 0.787 PRED 0.221 NEXT 0.210 COND 1.38E-01 :INFOA : Angle MSEC to MSR1 Full 12.79 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.331E-05 |PRATT|= 1.642E-03 ANGLE= 78.1 DEGREES :DIRQ : |MSR1|= 1.289E-04 |PRATT|= 1.089E-03 ANGLE= 65.9 DEGREES :DIR : |MSR1|= 1.436E-04 |PRATT|= 1.970E-03 ANGLE= 73.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.067 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711790 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335565 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335548 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376554 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378824 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376506 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378807 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688799 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689627 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688690 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689519 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970906 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27677163 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.773 0.000 0.000 -6.773 partial forces :FOR002: 2.ATOM 6.877 0.000 0.000 6.877 partial forces :FOR003: 3.ATOM 2.840 0.000 0.000 2.840 partial forces :FOR004: 4.ATOM 2.528 0.000 0.000 2.528 partial forces :FOR005: 5.ATOM 2.838 0.000 0.000 2.838 partial forces :FOR006: 6.ATOM 2.553 0.000 0.000 2.553 partial forces :FOR007: 7.ATOM 83.189 0.000 0.000 -83.189 partial forces :FOR008: 8.ATOM 83.822 0.000 0.000 -83.822 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.821 0.000 0.000 -83.821 partial forces :FOR011: 11.ATOM 84.650 59.867 59.841 0.821 partial forces :FOR012: 12.ATOM 84.666 59.853 59.877 -0.841 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.773 partial forces :FCA002: 2.ATOM 0.000 0.000 6.877 partial forces :FCA003: 3.ATOM 0.000 0.000 2.840 partial forces :FCA004: 4.ATOM 0.000 0.000 2.528 partial forces :FCA005: 5.ATOM 0.000 0.000 2.838 partial forces :FCA006: 6.ATOM 0.000 0.000 2.553 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.189 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.822 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.821 partial forces :FCA011: 11.ATOM 59.867 59.841 0.821 partial forces :FCA012: 12.ATOM 59.853 59.877 -0.841 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.772551376 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.876559859 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.840100170 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.528031907 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.837818921 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.552816111 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.188716459 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.822488617 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.208127186 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.821103742 partial forces :FGL011: 11.ATOM 59.866636793 59.841473404 0.821135505 partial forces :FGL012: 12.ATOM 59.852517005 59.876937016 -0.840749914 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE098: 98. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10466E+00 :EFG001: EFG = 4.53496 *10**21 V / m**2 V20 TOT/SRF= 3.92739 -0.07046 V22 TOT/SRF= 0.00865 0.00004 V22M TOT/SRF= -0.00174 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25883 -0.00174 0.00000 -2.25866 0.00000 0.00000 -0.00174 -2.27613 0.00000 0.00000 -2.27630 0.00000 0.00000 0.00000 4.53496 0.00000 0.00000 4.53496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0998 0.0000 -0.0998 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 5.7 :ETA001: ASYMM. ETA = 0.00389 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52032 *10**21 V / m**2 V20 TOT/SRF= 3.91471 -0.07050 V22 TOT/SRF= 0.00225 0.00002 V22M TOT/SRF= 0.00177 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25791 0.00177 0.00000 -2.25729 0.00000 0.00000 0.00177 -2.26241 0.00000 0.00000 -2.26302 0.00000 0.00000 0.00000 4.52032 0.00000 0.00000 4.52032 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3467 0.0000 0.3467 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 19.1 :ETA002: ASYMM. ETA = 0.00127 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23912E+00 :EFG003: EFG = 6.51032 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00853 0.00009 V22M TOT/SRF= 3.30287 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21597 3.30287 0.00000 6.51032 0.00000 0.00000 3.30287 3.19892 0.00000 0.00000 -0.09544 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54367 *10**21 V / m**2 V20 TOT/SRF= -5.56345 -0.03583 V22 TOT/SRF= -0.01308 -0.00009 V22M TOT/SRF= 3.33158 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19898 3.33158 0.00000 -0.11955 0.00000 0.00000 3.33158 3.22515 0.00000 0.00000 6.54367 0.00000 0.00000 0.00000 -6.42412 0.00000 0.00000 -6.42412 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96346 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23910E+00 :EFG005: EFG = 6.50905 *10**21 V / m**2 V20 TOT/SRF= -5.55561 -0.03580 V22 TOT/SRF= 0.01147 0.00009 V22M TOT/SRF= -3.30150 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21900 -3.30150 0.00000 6.50905 0.00000 0.00000 -3.30150 3.19606 0.00000 0.00000 -0.09399 0.00000 0.00000 0.00000 -6.41506 0.00000 0.00000 -6.41506 MAIN DIRECTIONS OF THE EFG 1.0000 0.9965 0.0000 -0.9965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97112 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23939E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56406 -0.03583 V22 TOT/SRF= -0.01223 -0.00007 V22M TOT/SRF= -3.33134 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20018 -3.33134 0.00000 -0.11895 0.00000 0.00000 -3.33134 3.22465 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42483 0.00000 0.00000 -6.42483 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9963 0.0000 0.9963 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68769E+00 :EFG007: EFG = 8.24773 *10**21 V / m**2 V20 TOT/SRF= 7.14274 0.51745 V22 TOT/SRF= -0.00019 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12405 0.07796 0.00000 -4.20182 0.00000 0.00000 0.07796 -4.12368 0.00000 0.00000 -4.04591 0.00000 0.00000 0.00000 8.24773 0.00000 0.00000 8.24773 MAIN DIRECTIONS OF THE EFG 1.0000 0.9976 0.0000 -0.9976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68792E+00 :EFG008: EFG = 8.29615 *10**21 V / m**2 V20 TOT/SRF= 7.18467 0.51785 V22 TOT/SRF= 0.00396 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15203 0.00000 0.00000 -4.19395 0.00000 0.00000 0.00000 8.29615 0.00000 0.00000 8.29615 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9171 0.0000 0.9171 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68767E+00 :EFG009: EFG = 8.24725 *10**21 V / m**2 V20 TOT/SRF= 7.14233 0.51742 V22 TOT/SRF= 0.00138 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12224 -0.04748 0.00000 -4.07613 0.00000 0.00000 -0.04748 -4.12501 0.00000 0.00000 -4.17112 0.00000 0.00000 0.00000 8.24725 0.00000 0.00000 8.24725 MAIN DIRECTIONS OF THE EFG 1.0000 0.9713 0.0000 -0.9713 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68788E+00 :EFG010: EFG = 8.29490 *10**21 V / m**2 V20 TOT/SRF= 7.18360 0.51784 V22 TOT/SRF= 0.00396 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14349 -0.07895 0.00000 -4.06840 0.00000 0.00000 -0.07895 -4.15141 0.00000 0.00000 -4.22650 0.00000 0.00000 0.00000 8.29490 0.00000 0.00000 8.29490 MAIN DIRECTIONS OF THE EFG 1.0000 0.9511 0.0000 -0.9511 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75662 *10**21 V / m**2 V20 TOT/SRF= -5.94865 -0.47972 V22 TOT/SRF= 0.00008 -0.00000 V22M TOT/SRF= -9.32213 -0.87275 V21 TOT/SRF= -0.07627 -0.00080 V21M TOT/SRF= -0.11413 -0.00141 3.43454 -9.32213 -0.07627 12.75662 0.00000 0.00000 -9.32213 3.43437 -0.11413 0.00000 -6.88708 0.00000 -0.07627 -0.11413 -6.86891 0.00000 0.00000 -5.86954 MAIN DIRECTIONS OF THE EFG -1.0000 0.0943 1.0000 1.0000 0.0962 0.9996 -0.0019 1.0000 -0.1905 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07977 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75669 *10**21 V / m**2 V20 TOT/SRF= -5.94801 -0.47971 V22 TOT/SRF= 0.00048 -0.00000 V22M TOT/SRF= -9.32256 -0.87276 V21 TOT/SRF= 0.07431 0.00076 V21M TOT/SRF= 0.11666 0.00146 3.43457 -9.32256 0.07431 12.75669 0.00000 0.00000 -9.32256 3.43360 0.11666 0.00000 -6.88648 0.00000 0.07431 0.11666 -6.86817 0.00000 0.00000 -5.87020 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0946 1.0000 -1.0000 -0.0968 0.9996 -0.0022 1.0000 0.1913 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 31.037436384 0.000000000 0.000000000 -31.037436384 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.701199780 0.000000000 0.000000000 30.701199780 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.605894557 0.000000000 0.000000000 -91.605894557 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.226783050 0.000000000 0.000000000 -84.226783050 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.963273409 0.000000000 0.000000000 -91.963273409 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.192267402 0.000000000 0.000000000 -84.192267402 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.939653501 0.000000000 0.000000000 -348.939653501 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.415089299 0.000000000 0.000000000 -350.415089299 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.975065842 0.000000000 0.000000000 -348.975065842 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.350094903 0.000000000 0.000000000 -350.350094903 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.301148067 239.910391841 239.919192345 2.655957599 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.288800714 239.911671081 239.900957212 -2.609808029 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254508E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254508E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254510E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254510E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534036E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534036E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540153E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540153E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534097E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534097E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540066E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540066E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234881E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234881E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212606E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212606E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235065E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235065E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212645E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212645E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444564E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444564E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444549E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444549E-02 :DEN : DENSITY INTEGRAL = -154607.59781677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62170 0.62170 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62170 -0.45462 v5,v5c,v5x 0.16708 0.62170 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 154 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 145 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 153 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 154 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 139 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 176 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 171 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 171 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 175 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 193 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 188 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 191 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 192 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984421 -6.2984394 -6.2984392 -6.2984368 -6.2981410 :EIG00006: -6.2981409 -6.2981395 -6.2981394 -3.6852734 -3.6852617 :EIG00011: -3.6852597 -3.6852547 -3.6852459 -3.6852446 -3.6852275 :EIG00016: -3.6852245 -3.6851792 -3.6851768 -3.6851756 -3.6851731 :EIG00021: -3.6851654 -3.6851609 -3.6851589 -3.6851572 -3.6851162 :EIG00026: -3.6850816 -3.6850664 -3.6850619 -3.6850545 -3.6850408 :EIG00031: -3.6850388 -3.6850229 -3.6784712 -3.6784661 -3.6784631 :EIG00036: -3.6784520 -3.6784254 -3.6784170 -3.6784160 -3.6784137 :EIG00041: -3.6771262 -3.6771141 -3.6771099 -3.6771068 -3.6771041 :EIG00046: -3.6771001 -3.6770963 -3.6770916 -3.6770906 -3.6770882 :EIG00051: -3.6770841 -3.6770815 -3.6770774 -3.6770696 -3.6770672 :EIG00056: -3.6770648 -3.6681464 -3.6681459 -3.6681429 -3.6681354 :EIG00061: -3.6681301 -3.6681180 -3.6680994 -3.6680783 -3.1243935 :EIG00066: -3.1243897 -3.1243890 -3.1243835 -3.1243685 -3.1243640 :EIG00071: -3.1243579 -3.1243519 -3.1230597 -3.1230577 -3.1230299 :EIG00076: -3.1230288 -3.1230189 -3.1230117 -3.1230116 -3.1230012 :EIG00081: -3.1184624 -3.1184355 -3.1184293 -3.1183959 -3.1183713 :EIG00086: -3.1183711 -3.1183535 -3.1183533 -1.9415886 -1.9413368 :EIG00091: -1.9409193 -1.9405514 -1.9377539 -1.9373953 -1.9370310 :EIG00096: -1.9369038 -1.9367848 -1.9367713 -1.9367116 -1.9365811 :EIG00101: -1.9358744 -1.9358713 -1.9358684 -1.9358669 -0.8931850 :EIG00106: -0.8923853 -0.8912709 -0.8904995 -0.8340916 -0.8340879 :EIG00111: -0.8339934 -0.8339905 -0.8016244 -0.8015840 -0.8015648 :EIG00116: -0.8014554 -0.8005810 -0.8005646 -0.8004617 -0.8004597 :EIG00121: -0.7471492 -0.7459544 -0.7415862 -0.7413399 -0.7413325 :EIG00126: -0.7392435 -0.7392423 -0.7339982 -0.7250820 -0.7229422 :EIG00131: -0.7229400 -0.7220340 -0.7205083 -0.7205073 -0.7196721 :EIG00136: -0.7195533 -0.6442125 -0.6442111 -0.6416886 -0.6416692 :EIG00141: -0.6372554 -0.6372177 -0.6322373 -0.6322228 -0.6278005 :EIG00146: -0.6277954 -0.6258262 -0.6258205 -0.6236734 -0.6236539 :EIG00151: -0.6223674 -0.6223236 -0.6200645 -0.6199468 -0.6176886 :EIG00156: -0.6174940 -0.6144582 -0.6142043 -0.6141088 -0.6119110 :EIG00161: -0.6090647 -0.6078754 -0.6042449 -0.6023648 -0.6017131 :EIG00166: -0.6014063 -0.6013457 -0.6011135 -0.6002970 -0.5980852 :EIG00171: -0.5979881 -0.5969865 -0.5964701 -0.5960821 -0.5960607 :EIG00176: -0.5947900 -0.5920175 -0.5919847 -0.5896736 -0.5896278 :EIG00181: -0.5799894 -0.5748108 -0.5740385 -0.5731657 -0.0333123 :EIG00186: -0.0333043 -0.0333030 -0.0332765 -0.0286432 -0.0286307 :EIG00191: -0.0286219 -0.0286171 0.0583992 0.0584062 0.0597192 :EIG00196: 0.0597195 0.1404277 0.1404469 0.1413047 0.1413689 :EIG00201: 0.1431689 0.1432237 0.1442054 0.1442160 0.1613230 :EIG00206: 0.1617602 0.1638474 0.1663420 0.1693393 0.1693408 :EIG00211: 0.1727009 0.1727012 0.1872001 0.1874005 0.1879544 :EIG00216: 0.1885547 0.1917688 0.1921196 0.1926179 0.1929955 :EIG00221: 0.2249231 0.2340708 0.2448135 0.2496281 0.2687200 :EIG00226: 0.2687975 0.2692744 0.2693092 0.2697326 0.2701813 :EIG00231: 0.2707008 0.2724210 0.3100183 0.3103185 0.3173856 :EIG00236: 0.3184686 0.3318089 0.3318608 0.3333568 0.3341443 :EIG00241: 0.3356011 0.3356950 0.3365103 0.3378122 0.3378886 :EIG00246: 0.3385371 0.3394185 0.3436140 0.3445704 0.3461184 :EIG00251: 0.3468772 0.3474559 0.3539531 0.3600973 0.3602235 :EIG00256: 0.3630732 0.3643196 0.3685927 0.3718433 0.3723165 :EIG00261: 0.3734612 0.3756374 0.3794744 0.3814657 0.3816061 :EIG00266: 0.3844530 0.3861509 0.3906823 0.3927519 0.3935339 :EIG00271: 0.3953799 0.3958037 0.3961231 0.3977655 0.3989686 :EIG00276: 0.3994479 0.3996337 0.3998022 0.4021460 0.4027108 :EIG00281: 0.4081890 0.4082899 0.4148019 0.4148156 0.4812176 :EIG00286: 0.4812525 0.4874247 0.4876083 0.4960389 0.4962365 :EIG00291: 0.5010873 0.5012852 0.5017638 0.5017792 0.5021765 :EIG00296: 0.5022449 0.5774096 0.5777030 0.5780663 0.5784573 :EIG00301: 0.5793045 0.5801989 0.5803661 0.5805451 0.6606228 :EIG00306: 0.6606373 0.6614249 0.6615555 0.6855986 0.6904311 :EIG00311: 0.6931804 0.6933465 0.7647639 0.7679552 0.7720266 :EIG00316: 0.7778166 0.7834852 0.7836815 0.7874682 0.7901645 :EIG00321: 0.7908768 0.7971448 0.8000696 0.8155251 0.8407442 :EIG00326: 0.8407777 0.8561694 0.8562319 0.8808881 0.8809609 :EIG00331: 0.8843795 0.8969166 0.9019279 0.9027039 0.9042116 :EIG00336: 0.9127600 0.9202480 0.9229262 0.9404321 0.9582832 :EIG00341: 0.9674184 0.9675792 0.9675943 0.9677923 0.9693810 :EIG00346: 0.9695766 0.9700474 0.9705126 0.9852653 1.0017433 :EIG00351: 1.0031756 1.0046670 1.0060732 1.0065268 1.0159621 :EIG00356: 1.0165649 1.0170443 1.0170695 1.0220534 1.0222915 :EIG00361: 1.0223050 1.0223792 1.0275827 1.0306414 1.0321938 :EIG00366: 1.0398927 1.0470354 1.0534121 1.0561938 1.0563238 :EIG00371: 1.0772446 1.0778154 1.0921070 1.1004707 1.1099146 :EIG00376: 1.1156479 1.1237259 1.1249730 1.1419211 1.1463111 :EIG00381: 1.1463721 1.1486972 1.1494041 1.1519402 1.1596125 :EIG00386: 1.1716765 1.1722426 1.1742379 1.1750666 1.1755532 :EIG00391: 1.1766473 1.1769380 1.1776090 1.1785885 1.1788240 :EIG00396: 1.1806063 1.1892161 1.1894046 1.1900283 1.1929688 :EIG00401: 1.1930086 1.1933941 1.1937940 1.1946769 1.2014044 :EIG00406: 1.2080542 1.2136297 1.2160291 1.2441296 1.2448536 :EIG00411: 1.2769007 1.2790442 1.2817683 1.2853722 1.2873996 :EIG00416: 1.2956481 1.2985680 1.3107015 1.3244883 1.3274414 :EIG00421: 1.3351357 1.3385169 1.3407829 1.3417325 1.3446656 :EIG00426: 1.3592793 1.3603437 1.3905412 1.4081804 1.4082361 :EIG00431: 1.4083437 1.4083485 1.4231602 1.4232789 1.4416133 :EIG00436: 1.4432720 1.4617341 1.4654164 1.4661024 1.4715760 :EIG00441: 1.4720383 1.4734913 1.4875455 1.4931544 1.4951302 :EIG00446: 1.4979939 1.4997814 1.5147357 1.5293021 1.5357711 :EIG00451: 1.5384420 1.5442119 1.5583243 1.5607404 1.5622462 :EIG00456: 1.5630306 1.5632135 1.5677042 1.5692619 1.5699767 :EIG00461: 1.5726812 1.5732960 1.5751052 1.5752102 1.5948412 :EIG00466: 1.5969399 1.6148310 1.6198072 1.6238502 1.6362285 :EIG00471: 1.6505710 1.6509105 1.6606223 1.6711900 1.6771345 :EIG00476: 1.6826633 1.6831772 1.6860835 1.6877799 1.7015989 :EIG00481: 1.7133803 1.7190934 1.7274698 1.7491777 1.7717101 :EIG00486: 1.7745235 1.8005956 1.8008868 1.8044254 1.8056192 :EIG00491: 1.8213619 1.8229414 1.8286193 1.8318780 1.8320337 :EIG00496: 1.8515394 1.8568157 1.8579723 1.8690395 1.8794949 :EIG00501: 1.8950685 1.9016386 1.9023796 1.9076948 1.9112171 :EIG00506: 1.9114471 1.9257792 1.9407359 1.9440970 1.9470050 :EIG00511: 1.9487441 1.9499832 1.9606614 1.9617352 1.9725515 :EIG00516: 1.9787575 1.9801229 1.9824906 1.9866887 1.9964398 :EIG00521: 2.0051095 2.0113790 2.0120325 2.0122301 2.0187621 :EIG00526: 2.0189830 2.0231426 2.0277012 2.0297092 2.0308400 :EIG00531: 2.0336378 2.0361308 2.0399892 2.0410359 2.0412003 :EIG00536: 2.0442986 2.0476734 2.0506251 2.0555027 2.0589160 :EIG00541: 2.0606340 2.0697574 2.0775043 2.0783780 2.0852417 :EIG00546: 2.0868180 2.0899033 2.0931705 2.0973728 2.0993027 :EIG00551: 2.1021382 2.1032075 2.1035792 2.1106829 2.1111693 :EIG00556: 2.1148816 2.1155802 2.1164070 2.1165693 2.1265024 :EIG00561: 2.1276942 2.1292698 2.1299269 2.1414383 2.1426954 :EIG00566: 2.1448560 2.1486839 2.1554531 2.1646419 2.1708492 :EIG00571: 2.1737103 2.1817058 2.1956780 2.1972349 2.2056442 :EIG00576: 2.2271989 2.2536511 2.2556466 2.2621880 2.2649451 :EIG00581: 2.2652224 2.2715572 2.2730246 2.2765431 2.2785082 :EIG00586: 2.2786848 2.2797157 2.2951264 2.2960658 2.2981210 :EIG00591: 2.2982655 2.3056885 2.3073648 2.3120462 2.3130775 :EIG00596: 2.3167554 2.3172431 2.3178631 2.3322179 2.3348096 :EIG00601: 2.3431152 2.3484453 2.3493510 2.3508341 2.3570714 :EIG00606: 2.3576996 2.3592361 2.3614919 2.3617288 2.3631049 :EIG00611: 2.3684983 2.3732373 2.3798239 2.3812819 2.3886443 :EIG00616: 2.3923419 2.3996199 2.3997766 2.4005979 2.4025612 :EIG00621: 2.4066478 2.4125236 2.4135091 2.4152637 2.4171928 :EIG00626: 2.4186597 2.4233352 2.4234349 2.4367447 2.4367643 :EIG00631: 2.4403731 2.4419809 2.4460381 2.4468420 2.4599233 :EIG00636: 2.4629450 2.4638994 2.4642549 2.4729478 2.4754655 :EIG00641: 2.4770101 2.4796621 2.4816421 2.4861014 2.4889146 :EIG00646: 2.4889916 2.4957802 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984421 -6.2984421 -6.2984394 -6.2984394 -6.2984392 -6.2984392 -6.2984368 -6.2984368 -6.2981410 -6.2981410 -6.2981409 -6.2981409 -6.2981395 -6.2981395 -6.2981394 -6.2981394 -3.8134739 -3.8134739 -3.8134483 -3.8134483 -3.8134362 -3.8134362 -3.8134081 -3.8134081 -3.8134075 -3.8134075 -3.8134000 -3.8134000 -3.8133951 -3.8133951 -3.8133887 -3.8133887 -3.8133034 -3.8133034 -3.8132982 -3.8132982 -3.8132888 -3.8132888 -3.8132812 -3.8132811 -3.8132272 -3.8132272 -3.8132221 -3.8132221 -3.8132212 -3.8132211 -3.8132200 -3.8132200 -3.8044683 -3.8044683 -3.8044563 -3.8044563 -3.8044512 -3.8044512 -3.8044416 -3.8044416 -3.8044388 -3.8044388 -3.8044361 -3.8044361 -3.8044334 -3.8044334 -3.8044179 -3.8044179 -3.7062355 -3.7062354 -3.7060774 -3.7060773 -3.7059560 -3.7059560 -3.7059334 -3.7059334 -3.7052124 -3.7052124 -3.7050898 -3.7050898 -3.7050880 -3.7050879 -3.7049248 -3.7049247 -3.5867983 -3.5867983 -3.5867775 -3.5867775 -3.5867628 -3.5867628 -3.5867427 -3.5867427 -3.5867104 -3.5867104 -3.5867009 -3.5867009 -3.5866984 -3.5866984 -3.5866942 -3.5866942 -3.5826971 -3.5826971 -3.5826827 -3.5826827 -3.5826800 -3.5826800 -3.5826482 -3.5826482 -3.5826319 -3.5826319 -3.5826244 -3.5826244 -3.5826227 -3.5826227 -3.5826202 -3.5826202 -3.5815335 -3.5815335 -3.5815253 -3.5815253 -3.5815152 -3.5815152 -3.5815122 -3.5815122 -3.5814882 -3.5814882 -3.5814770 -3.5814770 -3.5814749 -3.5814749 -3.5814688 -3.5814688 -3.5739672 -3.5739672 -3.5739561 -3.5739561 -3.5739512 -3.5739512 -3.5739444 -3.5739444 -3.5739406 -3.5739406 -3.5739368 -3.5739368 -3.5739305 -3.5739305 -3.5739099 -3.5739099 -2.8440703 -2.8440703 -2.8440141 -2.8440141 -2.8439821 -2.8439821 -2.8439226 -2.8439226 -2.8414913 -2.8414913 -2.8414491 -2.8414491 -2.8414400 -2.8414400 -2.8414288 -2.8414288 -2.8387030 -2.8387030 -2.8386425 -2.8386425 -2.8386079 -2.8386078 -2.8385945 -2.8385945 -2.8383546 -2.8383546 -2.8383437 -2.8383437 -2.8383106 -2.8383106 -2.8382965 -2.8382964 -1.9415884 -1.9415884 -1.9413355 -1.9413355 -1.9409162 -1.9409162 -1.9405462 -1.9405462 -1.9377534 -1.9377534 -1.9373931 -1.9373931 -1.9370282 -1.9370282 -1.9369022 -1.9369022 -1.9367847 -1.9367847 -1.9367711 -1.9367711 -1.9367105 -1.9367105 -1.9365781 -1.9365781 -1.9358744 -1.9358744 -1.9358713 -1.9358713 -1.9358684 -1.9358684 -1.9358669 -1.9358669 -0.8936192 -0.8936192 -0.8928207 -0.8928207 -0.8917116 -0.8917116 -0.8909470 -0.8909470 -0.8347652 -0.8347652 -0.8347623 -0.8347623 -0.8346620 -0.8346620 -0.8346606 -0.8346606 -0.8044159 -0.8044159 -0.8044005 -0.8044005 -0.8043590 -0.8043590 -0.8043168 -0.8043168 -0.7980969 -0.7980969 -0.7980664 -0.7980664 -0.7980526 -0.7980526 -0.7980392 -0.7980392 -0.7487180 -0.7487180 -0.7477098 -0.7477098 -0.7434991 -0.7434991 -0.7423197 -0.7423197 -0.7423130 -0.7423130 -0.7403308 -0.7403308 -0.7403126 -0.7403126 -0.7360595 -0.7360595 -0.7259960 -0.7259960 -0.7245941 -0.7245941 -0.7245816 -0.7245816 -0.7238155 -0.7238155 -0.7225089 -0.7225089 -0.7224680 -0.7224680 -0.7207755 -0.7207755 -0.7205642 -0.7205642 -0.6760872 -0.6760872 -0.6760827 -0.6760827 -0.6743476 -0.6743476 -0.6742942 -0.6742942 -0.6640031 -0.6640031 -0.6636416 -0.6636416 -0.6628815 -0.6628815 -0.6615439 -0.6615439 -0.6594334 -0.6594334 -0.6589942 -0.6589942 -0.6573423 -0.6573423 -0.6569202 -0.6569202 -0.6552352 -0.6552352 -0.6551377 -0.6551377 -0.6546204 -0.6546204 -0.6544683 -0.6544683 -0.6110538 -0.6110538 -0.6110505 -0.6110505 -0.6109189 -0.6109189 -0.6109162 -0.6109162 -0.5946756 -0.5946756 -0.5945448 -0.5945448 -0.5940261 -0.5940261 -0.5936251 -0.5936251 -0.5924845 -0.5924845 -0.5917545 -0.5917545 -0.5916147 -0.5916147 -0.5902623 -0.5902623 -0.5852615 -0.5852615 -0.5847257 -0.5847257 -0.5845068 -0.5845068 -0.5835831 -0.5835831 -0.5823666 -0.5823666 -0.5814389 -0.5814389 -0.5796374 -0.5796374 -0.5786359 -0.5786359 -0.5780019 -0.5780019 -0.5774508 -0.5774508 -0.5759100 -0.5759100 -0.5751580 -0.5751580 -0.5725206 -0.5725206 -0.5724450 -0.5724450 -0.5716981 -0.5716981 -0.5716021 -0.5716021 -0.5646759 -0.5646759 -0.5593555 -0.5593555 -0.5573922 -0.5573922 -0.5572782 -0.5572782 -0.0346025 -0.0346025 -0.0345937 -0.0345937 -0.0345930 -0.0345930 -0.0345706 -0.0345706 -0.0313151 -0.0313151 -0.0313047 -0.0313047 -0.0312939 -0.0312939 -0.0312927 -0.0312927 0.0589433 0.0589433 0.0589510 0.0589510 0.0603179 0.0603179 0.0603195 0.0603195 0.1326927 0.1326927 0.1326941 0.1326941 0.1329588 0.1329588 0.1329765 0.1329765 0.1462134 0.1462134 0.1462727 0.1462727 0.1464343 0.1464343 0.1464902 0.1464902 0.1579828 0.1579828 0.1583031 0.1583031 0.1600759 0.1600759 0.1621931 0.1621931 0.1725522 0.1725522 0.1727983 0.1727983 0.1734284 0.1734284 0.1739112 0.1739112 0.1748398 0.1748399 0.1755262 0.1755262 0.1757952 0.1757952 0.1758284 0.1758285 0.2055926 0.2055926 0.2059112 0.2059112 0.2064687 0.2064687 0.2069615 0.2069615 0.2285097 0.2285097 0.2366089 0.2366089 0.2455135 0.2455135 0.2490501 0.2490501 0.2603262 0.2603262 0.2607667 0.2607667 0.2628729 0.2628729 0.2650180 0.2650180 0.2731002 0.2731002 0.2733898 0.2733898 0.2740571 0.2740571 0.2743292 0.2743292 0.3098352 0.3098352 0.3101669 0.3101669 0.3169350 0.3169350 0.3180904 0.3180904 0.3312849 0.3312849 0.3317391 0.3317392 0.3333558 0.3333558 0.3338541 0.3338541 0.3338800 0.3338800 0.3344316 0.3344316 0.3357360 0.3357360 0.3369879 0.3369879 0.3387989 0.3387989 0.3394536 0.3394536 0.3401359 0.3401359 0.3442308 0.3442308 0.3447759 0.3447759 0.3455777 0.3455777 0.3465385 0.3465385 0.3474737 0.3474737 0.3542219 0.3542219 0.3583270 0.3583270 0.3586592 0.3586592 0.3615515 0.3615515 0.3626512 0.3626512 0.3691047 0.3691047 0.3719814 0.3719814 0.3723807 0.3723807 0.3734401 0.3734401 0.3756773 0.3756773 0.3779408 0.3779408 0.3799344 0.3799344 0.3807515 0.3807515 0.3842442 0.3842442 0.3846919 0.3846919 0.3906126 0.3906126 0.3920696 0.3920696 0.3925362 0.3925362 0.3946979 0.3946979 0.3949708 0.3949708 0.3969578 0.3969578 0.3970361 0.3970361 0.3989518 0.3989518 0.3999162 0.3999162 0.4001421 0.4001421 0.4009940 0.4009940 0.4021316 0.4021316 0.4037343 0.4037343 0.4081585 0.4081585 0.4083346 0.4083346 0.4147613 0.4147613 0.4148743 0.4148743 0.4707144 0.4707144 0.4771154 0.4771154 0.4848059 0.4848059 0.4885559 0.4885560 0.4903338 0.4903338 0.4939284 0.4939284 0.4985227 0.4985227 0.5007038 0.5007038 0.5085554 0.5085554 0.5094211 0.5094211 0.5125453 0.5125453 0.5159867 0.5159867 0.5613822 0.5613822 0.5620024 0.5620024 0.5625956 0.5625956 0.5627862 0.5627862 0.5922778 0.5922778 0.5929402 0.5929402 0.5934657 0.5934657 0.5935321 0.5935321 0.6645415 0.6645415 0.6645871 0.6645871 0.6653243 0.6653243 0.6653455 0.6653455 0.6900515 0.6900515 0.6951978 0.6951979 0.6982303 0.6982303 0.6985317 0.6985317 0.7647677 0.7647677 0.7683229 0.7683229 0.7720450 0.7720450 0.7779811 0.7779811 0.7839746 0.7839746 0.7864783 0.7864783 0.7918258 0.7918258 0.7945450 0.7945450 0.7949999 0.7949999 0.7972045 0.7972045 0.8014906 0.8014906 0.8155701 0.8155702 0.8408018 0.8408018 0.8408520 0.8408520 0.8563028 0.8563028 0.8563795 0.8563795 0.8810596 0.8810596 0.8811516 0.8811516 0.8843706 0.8843706 0.8968488 0.8968488 0.9021281 0.9021281 0.9029157 0.9029157 0.9042188 0.9042188 0.9127301 0.9127301 0.9202571 0.9202571 0.9229114 0.9229114 0.9404441 0.9404441 0.9583018 0.9583018 0.9673969 0.9673969 0.9675699 0.9675700 0.9676317 0.9676317 0.9677827 0.9677827 0.9732466 0.9732466 0.9734771 0.9734771 0.9739623 0.9739623 0.9744186 0.9744186 0.9852833 0.9852833 1.0017091 1.0017091 1.0031883 1.0031884 1.0045642 1.0045642 1.0059143 1.0059143 1.0064988 1.0064988 1.0159036 1.0159036 1.0160240 1.0160240 1.0173395 1.0173395 1.0182401 1.0182401 1.0221732 1.0221732 1.0223462 1.0223462 1.0225870 1.0225870 1.0226528 1.0226528 1.0277245 1.0277245 1.0307246 1.0307246 1.0324172 1.0324172 1.0401010 1.0401010 1.0473267 1.0473267 1.0535716 1.0535716 1.0563145 1.0563145 1.0564878 1.0564878 1.0772431 1.0772431 1.0779067 1.0779067 1.0920983 1.0920983 1.1004627 1.1004627 1.1098821 1.1098821 1.1155676 1.1155676 1.1228945 1.1228945 1.1257707 1.1257707 1.1420447 1.1420447 1.1460991 1.1460991 1.1462469 1.1462469 1.1488792 1.1488792 1.1496297 1.1496297 1.1523885 1.1523885 1.1598394 1.1598394 1.1717175 1.1717175 1.1722174 1.1722174 1.1742961 1.1742961 1.1747552 1.1747552 1.1757889 1.1757889 1.1768079 1.1768080 1.1768456 1.1768456 1.1777521 1.1777521 1.1787429 1.1787429 1.1789234 1.1789234 1.1806560 1.1806560 1.1890429 1.1890429 1.1893691 1.1893691 1.1900374 1.1900374 1.1927836 1.1927836 1.1931379 1.1931379 1.1934355 1.1934355 1.1938554 1.1938554 1.1948858 1.1948858 1.2014049 1.2014049 1.2083358 1.2083358 1.2134909 1.2134909 1.2163810 1.2163810 1.2440753 1.2440753 1.2449885 1.2449885 1.2768945 1.2768945 1.2790534 1.2790534 1.2817474 1.2817474 1.2853838 1.2853838 1.2873725 1.2873725 1.2956680 1.2956680 1.2985897 1.2985897 1.3107157 1.3107157 1.3244627 1.3244627 1.3273752 1.3273752 1.3351795 1.3351795 1.3384861 1.3384861 1.3408073 1.3408073 1.3417533 1.3417533 1.3446845 1.3446845 1.3592584 1.3592584 1.3603438 1.3603438 1.3905576 1.3905576 1.4082251 1.4082251 1.4082380 1.4082380 1.4083816 1.4083816 1.4083986 1.4083986 1.4221991 1.4221991 1.4222944 1.4222944 1.4401037 1.4401037 1.4426320 1.4426320 1.4603812 1.4603812 1.4656070 1.4656070 1.4665595 1.4665595 1.4699842 1.4699842 1.4713423 1.4713423 1.4721215 1.4721215 1.4825758 1.4825758 1.4877705 1.4877705 1.4938599 1.4938599 1.4948278 1.4948278 1.4968155 1.4968155 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232032 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.042714.0399 1.0272 1.0271 1.0246 0.6741 1.2461 0.7312 1.2698 1.2699 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0283 -6.1828 5.8416 -3.1105 0.2082 -0.3763 13.9999 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1393 0.1886 0.1322 0.2166 4.8345 0.4217 0.0399 0.2527 QXX QXY QYY QZZ UP TO R :VZZ001: -2.30699 -0.00200 -2.32060 4.62759 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232037 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.042714.0399 1.0272 1.0271 1.0246 0.6742 1.2461 0.7312 1.2698 1.2700 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0281 -6.1835 5.8416 -3.1105 0.2071 -0.3782 14.0000 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1395 0.1883 0.1323 0.2161 4.8357 0.4216 0.0399 0.2525 QXX QXY QYY QZZ UP TO R :VZZ002: -2.31061 0.00205 -2.31858 4.62919 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537874 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4081 0.1607 0.0143 1.7792 1.7791 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9190 -1.9324 5.2507 -0.6198 0.0118 -0.3931 0.0017 -0.5624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0330 0.2944 0.1574 0.2982 0.1489 0.2812 0.0126 0.2842 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20256 3.28230 3.18476 -6.38731 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538120 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9190 -1.9321 5.2509 -0.6195 0.0117 -0.3946 0.0017 -0.5562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0328 0.2965 0.1572 0.2971 0.1494 0.2817 0.0125 0.2829 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18497 3.31128 3.21209 -6.39706 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537887 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9190 -1.9325 5.2506 -0.6199 0.0117 -0.3943 0.0017 -0.5628 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0330 0.2941 0.1575 0.2981 0.1489 0.2815 0.0126 0.2840 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20516 -3.28126 3.18337 -6.38853 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538023 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4080 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9190 -1.9321 5.2508 -0.6195 0.0117 -0.3958 0.0017 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0328 0.2974 0.1572 0.2976 0.1494 0.2821 0.0125 0.2831 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18727 -3.31094 3.21040 -6.39767 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568861 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6692 -0.7115 0.1959 -0.1160 0.0030 -1.1154 0.0007 -1.5219 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0282 0.2188 3.6571 0.2591 0.0111 0.3798 0.0027 0.3913 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80989 0.07770 -3.80926 7.61915 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568952 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6691 -0.7113 0.2010 -0.1137 0.0030 -1.1166 0.0007 -1.5196 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0282 0.2166 3.6521 0.2577 0.0111 0.3796 0.0027 0.3912 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82932 0.04525 -3.83745 7.66677 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568898 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6691 -0.7115 0.1920 -0.1181 0.0030 -1.1198 0.0007 -1.5254 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0282 0.2185 3.6610 0.2591 0.0111 0.3794 0.0027 0.3910 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80751 -0.04705 -3.80961 7.61711 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568969 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6692 -0.7113 0.2027 -0.1130 0.0030 -1.1148 0.0007 -1.5176 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0281 0.2179 3.6505 0.2583 0.0111 0.3801 0.0027 0.3916 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82841 -0.07863 -3.83693 7.66534 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697124 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9511 0.0380 0.0097 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6571 -0.8117 0.1970 -0.1881 0.0062 -1.6854 0.0017 -2.2736 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0373 0.2571 3.7541 0.2742 0.0319 0.4245 0.0080 0.3921 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13176 -8.35994 3.13122 -6.26298 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697102 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0380 0.0097 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6571 -0.8118 0.1971 -0.1879 0.0062 -1.6885 0.0017 -2.2756 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0374 0.2574 3.7540 0.2746 0.0319 0.4246 0.0080 0.3922 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13154 -8.36042 3.13095 -6.26249 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.002793 :SUM : SUM OF EIGENVALUES = -766.009170927 :XSUM : SUM OF EIGENVALUES = -766.604728040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1289898503 Phidc= 93.8310856386 Eimp-TrlogGimp= -42.9115658654 Tr(Sigma*G)/2-Phidc= -50.7020957883 = 17.5253293846 sum_i Sigma_oo(i)*n(i)/2= 43.3687575136 *n/2= 44.0863453707 :EORB -29.8122850637 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 24.134011397 0.000000000 0.000000000 24.134011397 :1S 001: 1S -5586.651337182 Ry :2S 001: 2S -975.842842847 Ry :2PP001: 2P* -934.623328621 Ry :2P 001: 2P -814.978652568 Ry :3S 001: 3S -227.562190225 Ry :3PP001: 3P* -209.124519736 Ry :3P 001: 3P -182.925081986 Ry :3DD001: 3D* -152.196851367 Ry :3D 001: 3D -146.536133857 Ry :4S 001: 4S -47.857666403 Ry :4PP001: 4P* -40.081475454 Ry :4P 001: 4P -33.885005158 Ry :4DD001: 4D* -21.153477898 Ry :4D 001: 4D -20.003324467 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 23.955251975 0.000000000 0.000000000 -23.955251975 :1S 002: 1S -5586.651363540 Ry :2S 002: 2S -975.842870027 Ry :2PP002: 2P* -934.623355637 Ry :2P 002: 2P -814.978679688 Ry :3S 002: 3S -227.562216870 Ry :3PP002: 3P* -209.124546515 Ry :3P 002: 3P -182.925108443 Ry :3DD002: 3D* -152.196878285 Ry :3D 002: 3D -146.536160707 Ry :4S 002: 4S -47.857684289 Ry :4PP002: 4P* -40.081493186 Ry :4P 002: 4P -33.885021527 Ry :4DD002: 4D* -21.153493915 Ry :4D 002: 4D -20.003340063 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.458729812 0.000000000 0.000000000 94.458729812 :1S 003: 1S -1169.832091237 Ry :2S 003: 2S -157.442728720 Ry :2PP003: 2P* -143.180995102 Ry :2P 003: 2P -138.152984801 Ry :3S 003: 3S -23.441576252 Ry :3PP003: 3P* -18.262797612 Ry :3P 003: 3P -17.492034140 Ry :3DD003: 3D* -8.405190675 Ry :3D 003: 3D -8.270696425 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.766100433 0.000000000 0.000000000 86.766100433 :1S 004: 1S -1169.831813936 Ry :2S 004: 2S -157.442435218 Ry :2PP004: 2P* -143.180703155 Ry :2P 004: 2P -138.152692550 Ry :3S 004: 3S -23.441278919 Ry :3PP004: 3P* -18.262500120 Ry :3P 004: 3P -17.491736445 Ry :3DD004: 3D* -8.404891869 Ry :3D 004: 3D -8.270397546 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.769247904 0.000000000 0.000000000 94.769247904 :1S 005: 1S -1169.832115700 Ry :2S 005: 2S -157.442752434 Ry :2PP005: 2P* -143.181018923 Ry :2P 005: 2P -138.153008603 Ry :3S 005: 3S -23.441599321 Ry :3PP005: 3P* -18.262820683 Ry :3P 005: 3P -17.492057193 Ry :3DD005: 3D* -8.405213707 Ry :3D 005: 3D -8.270719451 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.715520830 0.000000000 0.000000000 86.715520830 :1S 006: 1S -1169.831835394 Ry :2S 006: 2S -157.442456909 Ry :2PP006: 2P* -143.180724796 Ry :2P 006: 2P -138.152714199 Ry :3S 006: 3S -23.441301244 Ry :3PP006: 3P* -18.262522437 Ry :3P 006: 3P -17.491758777 Ry :3DD006: 3D* -8.404914167 Ry :3D 006: 3D -8.270419849 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.758414682 0.000000000 0.000000000 265.758414682 :1S 007: 1S -36.591498410 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.587486779 0.000000000 0.000000000 266.587486779 :1S 008: 1S -36.591297869 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.783716286 0.000000000 0.000000000 265.783716286 :1S 009: 1S -36.591541369 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.563153145 0.000000000 0.000000000 266.563153145 :1S 010: 1S -36.591332674 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.640566176 -180.046270452 -180.060776982 -1.809704751 :1S 011: 1S -36.638229207 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634326710 -180.057008985 -180.041295280 1.801623758 :1S 012: 1S -36.638229301 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.711360 0.000000 5496469.105547 5504166.816907 :RTO002: 2 7697.735389 0.000000 5496469.113747 5504166.849135 :RTO003: 3 163.938239 0.000000 72195.838586 72359.776825 :RTO004: 4 163.918109 0.000000 72195.839431 72359.757540 :RTO005: 5 163.938164 0.000000 72195.838634 72359.776797 :RTO006: 6 163.918246 0.000000 72195.839401 72359.757647 :RTO007: 7 15.118780 0.000000 304.084539 319.203319 :RTO008: 8 15.117676 0.000000 304.084640 319.202315 :RTO009: 9 15.118792 0.000000 304.084555 319.203347 :RTO010: 10 15.117505 0.000000 304.084636 319.202141 :RTO011: 11 14.964787 0.000000 304.065513 319.030299 :RTO012: 12 14.964440 0.000000 304.065513 319.029952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2822968 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2320188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2320230 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5377012 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379471 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5377139 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378502 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688608 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689520 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688979 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689691 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971236 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335565 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335548 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376554 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378824 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376506 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378807 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688799 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689627 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688690 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689519 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970906 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011666 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000327 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000579 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000463 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000239 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000335 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000126 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000371 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000189 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000387 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000176 :DIS : CHARGE DISTANCE ( 0.0011778 for atom 1 spin 1) 0.0001943 :BIG check (qbig,qrms,qtot) 0.393D-03 0.314D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 17 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.752E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 4.778E-04 % Step History 1 3.3982E-02 7.8353E-01 3.1897E-01 1.0000E+00 2 4.2034E-02 9.3906E-01 4.0872E-01 1.0000E+00 3 4.8064E-02 9.5235E-01 3.7082E-01 1.0000E+00 4 5.2743E-02 1.0177E+00 3.3167E-01 1.0000E+00 5 5.4689E-02 1.3003E+00 2.6316E-01 1.0000E+00 6 4.8224E-02 5.9642E-01 1.3053E-01 1.0000E+00 7 5.5574E-02 7.8691E-01 2.2086E-01 1.0000E+00 8 6.7375E-02 7.8691E-01 2.0973E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 9 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.213261E-01 0.000000E+00 1.288575E-01 7.241031E+00 7.363586E+00 0.000000E+00 2 3.274268E-02 0.000000E+00 4.976126E-02 4.044651E-01 4.910503E-01 0.000000E+00 3 1.349979E-03 6.652473E-04 2.412108E-02 2.384214E-01 2.626136E-01 0.000000E+00 4 1.349979E-03 -6.652473E-04 3.039964E-02 9.315591E-02 1.172250E-01 0.000000E+00 5 1.367571E-03 0.000000E+00 5.363491E-03 1.289948E-02 1.386066E-02 0.000000E+00 6 6.875891E-04 0.000000E+00 1.393335E-02 7.136248E-04 7.761841E-04 0.000000E+00 7 5.343732E-05 1.176054E-05 4.474837E-03 5.193805E-03 5.518357E-03 0.000000E+00 8 5.343732E-05 -1.176054E-05 2.019660E-03 4.119289E-03 4.300184E-03 0.000000E+00 :INFO : / 0.619D+01 0.327D+02 :INFO : Ratio Explained 5.187E-06 Expected diagonalization 3.1261E+00 4.5552E-03 :INFO : Singular value 7.364E+00 Weight 1.000E+00 Projections -4.462E-04 -2.403E-03 :INFO : Singular value 4.934E-01 Weight 9.999E-01 Projections -4.513E-04 -9.671E-04 :INFO : Singular value 2.617E-01 Weight 9.997E-01 Projections 2.258E-03 -1.239E-03 :INFO : Singular value 1.171E-01 Weight 9.985E-01 Projections -9.428E-04 3.899E-03 :INFO : Singular value 1.386E-02 Weight 9.025E-01 Projections 2.426E-03 1.254E-03 :INFO : Singular value 5.517E-03 Weight 5.947E-01 Projections -7.643E-04 3.352E-05 :INFO : Singular value 4.300E-03 Weight 4.712E-01 Projections 1.617E-03 -2.887E-04 :INFO : Singular value 7.761E-04 Weight 2.821E-02 Projections 3.105E-03 1.273E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 19.14 8.807E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 26.34 2.707E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.541D-01 0.200D+00 0.275D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.13 RED 3.469 PRED 0.210 NEXT 0.055 COND 9.07E-01 :INFOA : Angle MSEC to MSR1 Full 32.44 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.210E-05 |PRATT|= 5.400E-03 ANGLE= 41.2 DEGREES :DIRQ : |MSR1|= 5.173E-05 |PRATT|= 4.040E-03 ANGLE= 81.5 DEGREES :DIR : |MSR1|= 6.088E-05 |PRATT|= 6.744E-03 ANGLE= 66.9 DEGREES :MIX : MSR1 REGULARIZATION: 4.56E-03 GREED: 0.054 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2712290 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335540 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335522 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376559 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378838 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376533 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378856 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688790 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689587 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688712 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689562 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970872 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27542475 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.903 0.000 0.000 -6.903 partial forces :FOR002: 2.ATOM 6.746 0.000 0.000 6.746 partial forces :FOR003: 3.ATOM 2.853 0.000 0.000 2.853 partial forces :FOR004: 4.ATOM 2.539 0.000 0.000 2.539 partial forces :FOR005: 5.ATOM 2.806 0.000 0.000 2.806 partial forces :FOR006: 6.ATOM 2.523 0.000 0.000 2.523 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.828 0.000 0.000 -83.828 partial forces :FOR009: 9.ATOM 83.191 0.000 0.000 -83.191 partial forces :FOR010: 10.ATOM 83.787 0.000 0.000 -83.787 partial forces :FOR011: 11.ATOM 84.661 59.864 59.858 0.846 partial forces :FOR012: 12.ATOM 84.655 59.855 59.860 -0.808 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.903 partial forces :FCA002: 2.ATOM 0.000 0.000 6.746 partial forces :FCA003: 3.ATOM 0.000 0.000 2.853 partial forces :FCA004: 4.ATOM 0.000 0.000 2.539 partial forces :FCA005: 5.ATOM 0.000 0.000 2.806 partial forces :FCA006: 6.ATOM 0.000 0.000 2.523 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.828 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.191 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.787 partial forces :FCA011: 11.ATOM 59.864 59.858 0.846 partial forces :FCA012: 12.ATOM 59.855 59.860 -0.808 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.903424987 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.745947805 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.852835255 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.539317383 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.805974495 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.523253428 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181238819 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.827602520 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.191349556 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.786941758 partial forces :FGL011: 11.ATOM 59.864121389 59.858415363 0.846252848 partial forces :FGL012: 12.ATOM 59.854662096 59.859661932 -0.808184271 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE099: 99. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10466E+00 :EFG001: EFG = 4.53528 *10**21 V / m**2 V20 TOT/SRF= 3.92767 -0.07046 V22 TOT/SRF= 0.00858 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25906 -0.00193 0.00000 -2.25884 0.00000 0.00000 -0.00193 -2.27622 0.00000 0.00000 -2.27643 0.00000 0.00000 0.00000 4.53528 0.00000 0.00000 4.53528 MAIN DIRECTIONS OF THE EFG 1.0000 0.1112 0.0000 -0.1112 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.3 :ETA001: ASYMM. ETA = 0.00388 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52257 *10**21 V / m**2 V20 TOT/SRF= 3.91666 -0.07050 V22 TOT/SRF= 0.00233 0.00001 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25896 0.00195 0.00000 -2.25824 0.00000 0.00000 0.00195 -2.26361 0.00000 0.00000 -2.26432 0.00000 0.00000 0.00000 4.52257 0.00000 0.00000 4.52257 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3639 0.0000 0.3639 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 20.0 :ETA002: ASYMM. ETA = 0.00134 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51029 *10**21 V / m**2 V20 TOT/SRF= -5.55543 -0.03579 V22 TOT/SRF= 0.00854 0.00009 V22M TOT/SRF= 3.30284 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21598 3.30284 0.00000 6.51029 0.00000 0.00000 3.30284 3.19889 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 -6.41486 0.00000 0.00000 -6.41486 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97069 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54364 *10**21 V / m**2 V20 TOT/SRF= -5.56345 -0.03583 V22 TOT/SRF= -0.01310 -0.00009 V22M TOT/SRF= 3.33156 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19895 3.33156 0.00000 -0.11953 0.00000 0.00000 3.33156 3.22516 0.00000 0.00000 6.54364 0.00000 0.00000 0.00000 -6.42411 0.00000 0.00000 -6.42411 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50906 *10**21 V / m**2 V20 TOT/SRF= -5.55565 -0.03580 V22 TOT/SRF= 0.01144 0.00009 V22M TOT/SRF= -3.30148 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21900 -3.30148 0.00000 6.50906 0.00000 0.00000 -3.30148 3.19611 0.00000 0.00000 -0.09395 0.00000 0.00000 0.00000 -6.41511 0.00000 0.00000 -6.41511 MAIN DIRECTIONS OF THE EFG 1.0000 0.9965 0.0000 -0.9965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54376 *10**21 V / m**2 V20 TOT/SRF= -5.56408 -0.03583 V22 TOT/SRF= -0.01221 -0.00007 V22M TOT/SRF= -3.33131 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20022 -3.33131 0.00000 -0.11891 0.00000 0.00000 -3.33131 3.22463 0.00000 0.00000 6.54376 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9963 0.0000 0.9963 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24779 *10**21 V / m**2 V20 TOT/SRF= 7.14280 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12407 0.07796 0.00000 -4.20186 0.00000 0.00000 0.07796 -4.12372 0.00000 0.00000 -4.04593 0.00000 0.00000 0.00000 8.24779 0.00000 0.00000 8.24779 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29614 *10**21 V / m**2 V20 TOT/SRF= 7.18467 0.51785 V22 TOT/SRF= 0.00396 -0.00008 V22M TOT/SRF= 0.04570 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04570 0.00000 -4.10219 0.00000 0.00000 0.04570 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29614 0.00000 0.00000 8.29614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9172 0.0000 0.9172 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24713 *10**21 V / m**2 V20 TOT/SRF= 7.14223 0.51742 V22 TOT/SRF= 0.00138 0.00014 V22M TOT/SRF= -0.04747 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12219 -0.04747 0.00000 -4.07607 0.00000 0.00000 -0.04747 -4.12495 0.00000 0.00000 -4.17106 0.00000 0.00000 0.00000 8.24713 0.00000 0.00000 8.24713 MAIN DIRECTIONS OF THE EFG 1.0000 0.9713 0.0000 -0.9713 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29486 *10**21 V / m**2 V20 TOT/SRF= 7.18356 0.51784 V22 TOT/SRF= 0.00396 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14347 -0.07895 0.00000 -4.06838 0.00000 0.00000 -0.07895 -4.15139 0.00000 0.00000 -4.22648 0.00000 0.00000 0.00000 8.29486 0.00000 0.00000 8.29486 MAIN DIRECTIONS OF THE EFG 1.0000 0.9511 0.0000 -0.9511 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75648 *10**21 V / m**2 V20 TOT/SRF= -5.94855 -0.47972 V22 TOT/SRF= 0.00010 -0.00000 V22M TOT/SRF= -9.32204 -0.87275 V21 TOT/SRF= -0.07628 -0.00080 V21M TOT/SRF= -0.11414 -0.00142 3.43449 -9.32204 -0.07628 12.75648 0.00000 0.00000 -9.32204 3.43430 -0.11414 0.00000 -5.86950 0.00000 -0.07628 -0.11414 -6.86879 0.00000 0.00000 -6.88697 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55255E+00 :EFG012: EFG = 12.75656 *10**21 V / m**2 V20 TOT/SRF= -5.94797 -0.47971 V22 TOT/SRF= 0.00047 -0.00000 V22M TOT/SRF= -9.32246 -0.87276 V21 TOT/SRF= 0.07429 0.00076 V21M TOT/SRF= 0.11667 0.00146 3.43453 -9.32246 0.07429 12.75656 0.00000 0.00000 -9.32246 3.43359 0.11667 0.00000 -5.87013 0.00000 0.07429 0.11667 -6.86812 0.00000 0.00000 -6.88643 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.764658358 0.000000000 0.000000000 -30.764658358 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.946651484 0.000000000 0.000000000 30.946651484 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.589627896 0.000000000 0.000000000 -91.589627896 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.247969838 0.000000000 0.000000000 -84.247969838 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.854361089 0.000000000 0.000000000 -91.854361089 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.047671264 0.000000000 0.000000000 -84.047671264 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.942477385 0.000000000 0.000000000 -348.942477385 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.422496115 0.000000000 0.000000000 -350.422496115 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 349.002697685 0.000000000 0.000000000 -349.002697685 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.373375361 0.000000000 0.000000000 -350.373375361 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309777471 239.916413030 239.925592193 2.636296090 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.282414589 239.907264920 239.896116877 -2.629485710 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254513E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254513E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254514E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254514E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534037E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534037E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540146E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540146E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534099E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534099E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540073E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540073E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234899E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234899E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212641E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212641E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235197E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235197E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212746E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212746E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444579E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444579E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444564E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444564E-02 :DEN : DENSITY INTEGRAL = -154607.59948421 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 148 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 152 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 149 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 149 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 137 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 166 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 173 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 163 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 169 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 160 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 194 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 188 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 193 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984450 -6.2984423 -6.2984421 -6.2984397 -6.2981439 :EIG00006: -6.2981439 -6.2981424 -6.2981423 -3.6852740 -3.6852623 :EIG00011: -3.6852603 -3.6852553 -3.6852465 -3.6852451 -3.6852281 :EIG00016: -3.6852250 -3.6851802 -3.6851777 -3.6851767 -3.6851741 :EIG00021: -3.6851664 -3.6851618 -3.6851598 -3.6851585 -3.6851174 :EIG00026: -3.6850826 -3.6850671 -3.6850635 -3.6850563 -3.6850417 :EIG00031: -3.6850401 -3.6850245 -3.6784720 -3.6784668 -3.6784638 :EIG00036: -3.6784527 -3.6784267 -3.6784184 -3.6784173 -3.6784150 :EIG00041: -3.6771267 -3.6771145 -3.6771101 -3.6771070 -3.6771046 :EIG00046: -3.6771002 -3.6770964 -3.6770926 -3.6770920 -3.6770895 :EIG00051: -3.6770855 -3.6770832 -3.6770782 -3.6770710 -3.6770685 :EIG00056: -3.6770665 -3.6681466 -3.6681464 -3.6681435 -3.6681362 :EIG00061: -3.6681319 -3.6681195 -3.6681007 -3.6680796 -3.1243962 :EIG00066: -3.1243924 -3.1243917 -3.1243861 -3.1243712 -3.1243667 :EIG00071: -3.1243606 -3.1243546 -3.1230624 -3.1230604 -3.1230326 :EIG00076: -3.1230314 -3.1230215 -3.1230144 -3.1230143 -3.1230039 :EIG00081: -3.1184662 -3.1184393 -3.1184330 -3.1183996 -3.1183753 :EIG00086: -3.1183751 -3.1183574 -3.1183573 -1.9415860 -1.9413340 :EIG00091: -1.9409170 -1.9405490 -1.9377513 -1.9373926 -1.9370291 :EIG00096: -1.9369018 -1.9367820 -1.9367684 -1.9367084 -1.9365780 :EIG00101: -1.9358719 -1.9358687 -1.9358658 -1.9358643 -0.8931889 :EIG00106: -0.8923893 -0.8912750 -0.8905036 -0.8340959 -0.8340922 :EIG00111: -0.8339977 -0.8339948 -0.8016287 -0.8015882 -0.8015689 :EIG00116: -0.8014596 -0.8005853 -0.8005689 -0.8004660 -0.8004639 :EIG00121: -0.7471476 -0.7459528 -0.7415846 -0.7413383 -0.7413312 :EIG00126: -0.7392422 -0.7392410 -0.7339967 -0.7250807 -0.7229405 :EIG00131: -0.7229384 -0.7220324 -0.7205069 -0.7205057 -0.7196702 :EIG00136: -0.7195523 -0.6442102 -0.6442088 -0.6416864 -0.6416669 :EIG00141: -0.6372532 -0.6372155 -0.6322350 -0.6322206 -0.6277982 :EIG00146: -0.6277933 -0.6258216 -0.6258204 -0.6236684 -0.6236542 :EIG00151: -0.6223650 -0.6223212 -0.6200621 -0.6199445 -0.6176862 :EIG00156: -0.6174917 -0.6144559 -0.6142021 -0.6141065 -0.6119086 :EIG00161: -0.6090627 -0.6078733 -0.6042430 -0.6023630 -0.6017114 :EIG00166: -0.6014042 -0.6013441 -0.6011115 -0.6002951 -0.5980832 :EIG00171: -0.5979862 -0.5969848 -0.5964683 -0.5960802 -0.5960591 :EIG00176: -0.5947880 -0.5920160 -0.5919832 -0.5896721 -0.5896263 :EIG00181: -0.5799880 -0.5748093 -0.5740368 -0.5731641 -0.0333164 :EIG00186: -0.0333085 -0.0333068 -0.0332805 -0.0286472 -0.0286346 :EIG00191: -0.0286259 -0.0286210 0.0583958 0.0584029 0.0597158 :EIG00196: 0.0597161 0.1404249 0.1404441 0.1413019 0.1413660 :EIG00201: 0.1431660 0.1432208 0.1442025 0.1442131 0.1613231 :EIG00206: 0.1617602 0.1638473 0.1663419 0.1693393 0.1693409 :EIG00211: 0.1727009 0.1727012 0.1871960 0.1873964 0.1879502 :EIG00216: 0.1885505 0.1917647 0.1921154 0.1926137 0.1929913 :EIG00221: 0.2249209 0.2340687 0.2448113 0.2496257 0.2687188 :EIG00226: 0.2687961 0.2692730 0.2693081 0.2697312 0.2701802 :EIG00231: 0.2706997 0.2724194 0.3100163 0.3103165 0.3173826 :EIG00236: 0.3184657 0.3318091 0.3318613 0.3333541 0.3341434 :EIG00241: 0.3355983 0.3356925 0.3365079 0.3378094 0.3378876 :EIG00246: 0.3385363 0.3394149 0.3436097 0.3445686 0.3461163 :EIG00251: 0.3468755 0.3474542 0.3539495 0.3600974 0.3602236 :EIG00256: 0.3630727 0.3643186 0.3685910 0.3718431 0.3723166 :EIG00261: 0.3734611 0.3756359 0.3794738 0.3814648 0.3816050 :EIG00266: 0.3844522 0.3861487 0.3906831 0.3927521 0.3935337 :EIG00271: 0.3953797 0.3958033 0.3961232 0.3977657 0.3989686 :EIG00276: 0.3994471 0.3996336 0.3998016 0.4021466 0.4027118 :EIG00281: 0.4081892 0.4082901 0.4148019 0.4148157 0.4812174 :EIG00286: 0.4812524 0.4874246 0.4876082 0.4960388 0.4962363 :EIG00291: 0.5010871 0.5012849 0.5017608 0.5017762 0.5021735 :EIG00296: 0.5022420 0.5774064 0.5776998 0.5780630 0.5784541 :EIG00301: 0.5793013 0.5801959 0.5803630 0.5805420 0.6606195 :EIG00306: 0.6606340 0.6614216 0.6615521 0.6855970 0.6904291 :EIG00311: 0.6931782 0.6933442 0.7647656 0.7679556 0.7720283 :EIG00316: 0.7778175 0.7834846 0.7836827 0.7874669 0.7901632 :EIG00321: 0.7908758 0.7971461 0.8000703 0.8155268 0.8407456 :EIG00326: 0.8407791 0.8561708 0.8562333 0.8808896 0.8809624 :EIG00331: 0.8843808 0.8969178 0.9019297 0.9027056 0.9042117 :EIG00336: 0.9127610 0.9202484 0.9229271 0.9404326 0.9582840 :EIG00341: 0.9674196 0.9675805 0.9675956 0.9677936 0.9693772 :EIG00346: 0.9695727 0.9700435 0.9705087 0.9852648 1.0017438 :EIG00351: 1.0031767 1.0046683 1.0060745 1.0065272 1.0159637 :EIG00356: 1.0165666 1.0170456 1.0170710 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275845 1.0306411 1.0321956 :EIG00366: 1.0398944 1.0470371 1.0534117 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921086 1.1004723 1.1099161 :EIG00376: 1.1156495 1.1237266 1.1249737 1.1419224 1.1463122 :EIG00381: 1.1463730 1.1486980 1.1494052 1.1519413 1.1596140 :EIG00386: 1.1716780 1.1722438 1.1742390 1.1750681 1.1755547 :EIG00391: 1.1766488 1.1769397 1.1776101 1.1785899 1.1788256 :EIG00396: 1.1806076 1.1892178 1.1894062 1.1900298 1.1929700 :EIG00401: 1.1930101 1.1933956 1.1937951 1.1946781 1.2014056 :EIG00406: 1.2080553 1.2136307 1.2160302 1.2441305 1.2448545 :EIG00411: 1.2769015 1.2790450 1.2817689 1.2853730 1.2874004 :EIG00416: 1.2956483 1.2985682 1.3107010 1.3244891 1.3274422 :EIG00421: 1.3351366 1.3385178 1.3407836 1.3417333 1.3446653 :EIG00426: 1.3592801 1.3603445 1.3905413 1.4081776 1.4082333 :EIG00431: 1.4083409 1.4083457 1.4231612 1.4232799 1.4416143 :EIG00436: 1.4432730 1.4617346 1.4654174 1.4661017 1.4715768 :EIG00441: 1.4720392 1.4734902 1.4875445 1.4931534 1.4951304 :EIG00446: 1.4979940 1.4997819 1.5147355 1.5293022 1.5357714 :EIG00451: 1.5384427 1.5442123 1.5583239 1.5607396 1.5622453 :EIG00456: 1.5630297 1.5632123 1.5677030 1.5692612 1.5699757 :EIG00461: 1.5726800 1.5732948 1.5751045 1.5752093 1.5948409 :EIG00466: 1.5969396 1.6148310 1.6198067 1.6238503 1.6362288 :EIG00471: 1.6505707 1.6509105 1.6606218 1.6711901 1.6771352 :EIG00476: 1.6826633 1.6831770 1.6860840 1.6877805 1.7015996 :EIG00481: 1.7133805 1.7190940 1.7274703 1.7491781 1.7717106 :EIG00486: 1.7745240 1.8005958 1.8008870 1.8044255 1.8056193 :EIG00491: 1.8213621 1.8229416 1.8286193 1.8318785 1.8320342 :EIG00496: 1.8515395 1.8568162 1.8579727 1.8690397 1.8794951 :EIG00501: 1.8950685 1.9016391 1.9023798 1.9076953 1.9112170 :EIG00506: 1.9114469 1.9257792 1.9407362 1.9440973 1.9470053 :EIG00511: 1.9487443 1.9499833 1.9606619 1.9617353 1.9725519 :EIG00516: 1.9787577 1.9801230 1.9824910 1.9866894 1.9964405 :EIG00521: 2.0051104 2.0113797 2.0120330 2.0122305 2.0187627 :EIG00526: 2.0189832 2.0231435 2.0277018 2.0297100 2.0308407 :EIG00531: 2.0336390 2.0361320 2.0399899 2.0410362 2.0412013 :EIG00536: 2.0442995 2.0476739 2.0506262 2.0555032 2.0589167 :EIG00541: 2.0606338 2.0697574 2.0775049 2.0783788 2.0852426 :EIG00546: 2.0868188 2.0899041 2.0931710 2.0973737 2.0993032 :EIG00551: 2.1021392 2.1032075 2.1035800 2.1106835 2.1111703 :EIG00556: 2.1148826 2.1155807 2.1164077 2.1165692 2.1265018 :EIG00561: 2.1276942 2.1292697 2.1299269 2.1414376 2.1426960 :EIG00566: 2.1448561 2.1486840 2.1554532 2.1646423 2.1708496 :EIG00571: 2.1737106 2.1817065 2.1956789 2.1972358 2.2056454 :EIG00576: 2.2271997 2.2536516 2.2556469 2.2621886 2.2649458 :EIG00581: 2.2652231 2.2715577 2.2730253 2.2765438 2.2785087 :EIG00586: 2.2786855 2.2797164 2.2951270 2.2960664 2.2981220 :EIG00591: 2.2982661 2.3056892 2.3073658 2.3120469 2.3130778 :EIG00596: 2.3167563 2.3172441 2.3178634 2.3322188 2.3348105 :EIG00601: 2.3431156 2.3484462 2.3493515 2.3508347 2.3570722 :EIG00606: 2.3577006 2.3592368 2.3614930 2.3617299 2.3631056 :EIG00611: 2.3684990 2.3732383 2.3798247 2.3812826 2.3886453 :EIG00616: 2.3923430 2.3996202 2.3997772 2.4005984 2.4025617 :EIG00621: 2.4066485 2.4125243 2.4135099 2.4152640 2.4171933 :EIG00626: 2.4186602 2.4233363 2.4234354 2.4367455 2.4367650 :EIG00631: 2.4403737 2.4419819 2.4460386 2.4468424 2.4599240 :EIG00636: 2.4629457 2.4639002 2.4642556 2.4729481 2.4754663 :EIG00641: 2.4770102 2.4796629 2.4816430 2.4861022 2.4889152 :EIG00646: 2.4889923 2.4957811 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984450 -6.2984450 -6.2984423 -6.2984423 -6.2984421 -6.2984421 -6.2984397 -6.2984397 -6.2981439 -6.2981439 -6.2981439 -6.2981439 -6.2981424 -6.2981424 -6.2981423 -6.2981423 -3.8134750 -3.8134750 -3.8134494 -3.8134494 -3.8134371 -3.8134371 -3.8134095 -3.8134095 -3.8134089 -3.8134089 -3.8134006 -3.8134006 -3.8133963 -3.8133963 -3.8133906 -3.8133906 -3.8133037 -3.8133037 -3.8132986 -3.8132986 -3.8132890 -3.8132890 -3.8132814 -3.8132814 -3.8132282 -3.8132282 -3.8132229 -3.8132229 -3.8132220 -3.8132220 -3.8132210 -3.8132210 -3.8044687 -3.8044687 -3.8044564 -3.8044564 -3.8044511 -3.8044511 -3.8044427 -3.8044427 -3.8044400 -3.8044400 -3.8044376 -3.8044376 -3.8044349 -3.8044349 -3.8044194 -3.8044194 -3.7062385 -3.7062385 -3.7060804 -3.7060804 -3.7059591 -3.7059590 -3.7059364 -3.7059364 -3.7052154 -3.7052154 -3.7050929 -3.7050929 -3.7050910 -3.7050910 -3.7049278 -3.7049278 -3.5867992 -3.5867992 -3.5867783 -3.5867783 -3.5867636 -3.5867636 -3.5867435 -3.5867435 -3.5867116 -3.5867116 -3.5867020 -3.5867020 -3.5866994 -3.5866994 -3.5866956 -3.5866956 -3.5826981 -3.5826981 -3.5826837 -3.5826837 -3.5826810 -3.5826810 -3.5826490 -3.5826490 -3.5826333 -3.5826333 -3.5826256 -3.5826256 -3.5826240 -3.5826240 -3.5826218 -3.5826218 -3.5815339 -3.5815339 -3.5815256 -3.5815256 -3.5815153 -3.5815153 -3.5815127 -3.5815127 -3.5814895 -3.5814895 -3.5814781 -3.5814780 -3.5814759 -3.5814759 -3.5814700 -3.5814700 -3.5739677 -3.5739677 -3.5739563 -3.5739563 -3.5739516 -3.5739516 -3.5739455 -3.5739455 -3.5739419 -3.5739419 -3.5739384 -3.5739384 -3.5739322 -3.5739322 -3.5739113 -3.5739113 -2.8440730 -2.8440730 -2.8440168 -2.8440168 -2.8439848 -2.8439848 -2.8439254 -2.8439254 -2.8414940 -2.8414940 -2.8414518 -2.8414518 -2.8414428 -2.8414428 -2.8414315 -2.8414315 -2.8387065 -2.8387065 -2.8386460 -2.8386460 -2.8386113 -2.8386113 -2.8385980 -2.8385980 -2.8383581 -2.8383580 -2.8383473 -2.8383472 -2.8383141 -2.8383141 -2.8383000 -2.8383000 -1.9415858 -1.9415858 -1.9413327 -1.9413327 -1.9409139 -1.9409139 -1.9405438 -1.9405438 -1.9377508 -1.9377508 -1.9373905 -1.9373905 -1.9370263 -1.9370263 -1.9369002 -1.9369002 -1.9367819 -1.9367819 -1.9367683 -1.9367683 -1.9367074 -1.9367074 -1.9365750 -1.9365750 -1.9358719 -1.9358719 -1.9358687 -1.9358687 -1.9358658 -1.9358658 -1.9358643 -1.9358643 -0.8936231 -0.8936231 -0.8928247 -0.8928247 -0.8917157 -0.8917157 -0.8909511 -0.8909511 -0.8347694 -0.8347694 -0.8347665 -0.8347665 -0.8346663 -0.8346663 -0.8346648 -0.8346648 -0.8044202 -0.8044202 -0.8044048 -0.8044048 -0.8043633 -0.8043633 -0.8043211 -0.8043211 -0.7981008 -0.7981008 -0.7980703 -0.7980703 -0.7980565 -0.7980565 -0.7980431 -0.7980431 -0.7487164 -0.7487164 -0.7477082 -0.7477082 -0.7434975 -0.7434975 -0.7423183 -0.7423183 -0.7423116 -0.7423116 -0.7403295 -0.7403295 -0.7403114 -0.7403114 -0.7360578 -0.7360578 -0.7259947 -0.7259947 -0.7245925 -0.7245925 -0.7245800 -0.7245800 -0.7238139 -0.7238139 -0.7225075 -0.7225075 -0.7224665 -0.7224665 -0.7207737 -0.7207737 -0.7205632 -0.7205632 -0.6760851 -0.6760851 -0.6760806 -0.6760806 -0.6743455 -0.6743455 -0.6742921 -0.6742921 -0.6640009 -0.6640009 -0.6636394 -0.6636394 -0.6628794 -0.6628794 -0.6615418 -0.6615418 -0.6594318 -0.6594318 -0.6589926 -0.6589926 -0.6573406 -0.6573406 -0.6569186 -0.6569186 -0.6552328 -0.6552328 -0.6551354 -0.6551354 -0.6546184 -0.6546184 -0.6544662 -0.6544662 -0.6110516 -0.6110516 -0.6110482 -0.6110482 -0.6109165 -0.6109165 -0.6109141 -0.6109141 -0.5946733 -0.5946733 -0.5945428 -0.5945428 -0.5940239 -0.5940239 -0.5936228 -0.5936228 -0.5924824 -0.5924824 -0.5917526 -0.5917526 -0.5916124 -0.5916124 -0.5902603 -0.5902603 -0.5852593 -0.5852593 -0.5847235 -0.5847235 -0.5845046 -0.5845046 -0.5835808 -0.5835808 -0.5823646 -0.5823646 -0.5814370 -0.5814370 -0.5796356 -0.5796356 -0.5786342 -0.5786342 -0.5780001 -0.5780001 -0.5774489 -0.5774489 -0.5759082 -0.5759082 -0.5751563 -0.5751562 -0.5725188 -0.5725188 -0.5724431 -0.5724431 -0.5716965 -0.5716965 -0.5716001 -0.5716001 -0.5646742 -0.5646742 -0.5593537 -0.5593537 -0.5573904 -0.5573904 -0.5572765 -0.5572765 -0.0346066 -0.0346066 -0.0345982 -0.0345982 -0.0345965 -0.0345965 -0.0345745 -0.0345745 -0.0313191 -0.0313191 -0.0313086 -0.0313086 -0.0312982 -0.0312982 -0.0312962 -0.0312962 0.0589399 0.0589399 0.0589476 0.0589476 0.0603145 0.0603145 0.0603161 0.0603161 0.1326901 0.1326901 0.1326915 0.1326915 0.1329561 0.1329561 0.1329739 0.1329739 0.1462106 0.1462106 0.1462699 0.1462699 0.1464315 0.1464315 0.1464874 0.1464874 0.1579828 0.1579828 0.1583029 0.1583029 0.1600756 0.1600756 0.1621928 0.1621928 0.1725509 0.1725509 0.1727980 0.1727980 0.1734255 0.1734255 0.1739074 0.1739074 0.1748360 0.1748360 0.1755222 0.1755222 0.1757949 0.1757949 0.1758281 0.1758281 0.2055885 0.2055885 0.2059070 0.2059070 0.2064645 0.2064645 0.2069573 0.2069573 0.2285074 0.2285074 0.2366066 0.2366066 0.2455113 0.2455113 0.2490479 0.2490480 0.2603248 0.2603248 0.2607653 0.2607653 0.2628714 0.2628714 0.2650163 0.2650164 0.2730988 0.2730988 0.2733885 0.2733885 0.2740558 0.2740558 0.2743276 0.2743276 0.3098330 0.3098330 0.3101648 0.3101648 0.3169319 0.3169319 0.3180874 0.3180874 0.3312848 0.3312848 0.3317392 0.3317393 0.3333534 0.3333534 0.3338528 0.3338528 0.3338780 0.3338780 0.3344295 0.3344295 0.3357340 0.3357340 0.3369855 0.3369855 0.3387969 0.3387969 0.3394523 0.3394523 0.3401330 0.3401330 0.3442269 0.3442269 0.3447741 0.3447741 0.3455762 0.3455762 0.3465370 0.3465370 0.3474718 0.3474718 0.3542184 0.3542184 0.3583272 0.3583272 0.3586592 0.3586592 0.3615508 0.3615508 0.3626501 0.3626501 0.3691031 0.3691031 0.3719813 0.3719813 0.3723808 0.3723808 0.3734401 0.3734401 0.3756759 0.3756759 0.3779401 0.3779401 0.3799333 0.3799333 0.3807503 0.3807503 0.3842419 0.3842419 0.3846913 0.3846913 0.3906134 0.3906134 0.3920699 0.3920699 0.3925360 0.3925360 0.3946977 0.3946977 0.3949709 0.3949709 0.3969578 0.3969578 0.3970366 0.3970366 0.3989519 0.3989519 0.3999155 0.3999155 0.4001415 0.4001415 0.4009941 0.4009941 0.4021322 0.4021322 0.4037350 0.4037350 0.4081588 0.4081588 0.4083349 0.4083349 0.4147613 0.4147613 0.4148744 0.4148744 0.4707145 0.4707145 0.4771154 0.4771154 0.4848059 0.4848059 0.4885553 0.4885553 0.4903337 0.4903337 0.4939273 0.4939273 0.4985209 0.4985209 0.5007016 0.5007016 0.5085527 0.5085527 0.5094188 0.5094188 0.5125437 0.5125437 0.5159855 0.5159855 0.5613791 0.5613791 0.5619993 0.5619993 0.5625926 0.5625926 0.5627831 0.5627831 0.5922746 0.5922746 0.5929370 0.5929370 0.5934625 0.5934625 0.5935289 0.5935289 0.6645383 0.6645383 0.6645838 0.6645838 0.6653209 0.6653209 0.6653422 0.6653422 0.6900500 0.6900500 0.6951959 0.6951959 0.6982280 0.6982280 0.6985293 0.6985293 0.7647695 0.7647695 0.7683233 0.7683233 0.7720466 0.7720466 0.7779819 0.7779819 0.7839760 0.7839760 0.7864782 0.7864782 0.7918245 0.7918245 0.7945436 0.7945436 0.7949986 0.7949986 0.7972058 0.7972058 0.8014909 0.8014909 0.8155718 0.8155718 0.8408032 0.8408032 0.8408534 0.8408534 0.8563042 0.8563042 0.8563810 0.8563810 0.8810612 0.8810612 0.8811531 0.8811531 0.8843718 0.8843718 0.8968500 0.8968500 0.9021299 0.9021299 0.9029174 0.9029174 0.9042190 0.9042190 0.9127311 0.9127311 0.9202575 0.9202575 0.9229123 0.9229123 0.9404446 0.9404446 0.9583026 0.9583026 0.9673982 0.9673982 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732429 0.9732429 0.9734734 0.9734734 0.9739585 0.9739585 0.9744147 0.9744147 0.9852829 0.9852829 1.0017096 1.0017096 1.0031894 1.0031894 1.0045655 1.0045655 1.0059155 1.0059155 1.0064992 1.0064992 1.0159052 1.0159052 1.0160255 1.0160255 1.0173408 1.0173408 1.0182416 1.0182416 1.0221744 1.0221744 1.0223473 1.0223473 1.0225882 1.0225882 1.0226540 1.0226540 1.0277263 1.0277263 1.0307244 1.0307244 1.0324189 1.0324189 1.0401027 1.0401027 1.0473283 1.0473283 1.0535712 1.0535712 1.0563148 1.0563148 1.0564882 1.0564882 1.0772435 1.0772435 1.0779071 1.0779071 1.0920999 1.0920999 1.1004643 1.1004643 1.1098836 1.1098836 1.1155692 1.1155692 1.1228951 1.1228951 1.1257714 1.1257714 1.1420460 1.1420460 1.1461003 1.1461003 1.1462476 1.1462476 1.1488799 1.1488799 1.1496308 1.1496308 1.1523896 1.1523896 1.1598408 1.1598408 1.1717190 1.1717190 1.1722186 1.1722186 1.1742972 1.1742972 1.1747566 1.1747567 1.1757903 1.1757903 1.1768094 1.1768094 1.1768473 1.1768473 1.1777533 1.1777533 1.1787443 1.1787443 1.1789250 1.1789250 1.1806572 1.1806572 1.1890446 1.1890446 1.1893707 1.1893707 1.1900388 1.1900388 1.1927851 1.1927852 1.1931391 1.1931391 1.1934370 1.1934370 1.1938564 1.1938564 1.1948870 1.1948870 1.2014062 1.2014062 1.2083369 1.2083369 1.2134919 1.2134919 1.2163821 1.2163821 1.2440761 1.2440761 1.2449894 1.2449894 1.2768953 1.2768953 1.2790542 1.2790542 1.2817479 1.2817479 1.2853846 1.2853846 1.2873733 1.2873733 1.2956682 1.2956682 1.2985900 1.2985900 1.3107152 1.3107152 1.3244635 1.3244635 1.3273760 1.3273760 1.3351803 1.3351803 1.3384870 1.3384870 1.3408080 1.3408080 1.3417540 1.3417540 1.3446842 1.3446842 1.3592592 1.3592592 1.3603446 1.3603446 1.3905577 1.3905577 1.4082223 1.4082223 1.4082352 1.4082352 1.4083789 1.4083789 1.4083958 1.4083958 1.4222001 1.4222001 1.4222954 1.4222954 1.4401045 1.4401045 1.4426329 1.4426329 1.4603816 1.4603816 1.4656073 1.4656073 1.4665595 1.4665595 1.4699831 1.4699831 1.4713431 1.4713431 1.4721224 1.4721224 1.4825748 1.4825748 1.4877699 1.4877699 1.4938595 1.4938595 1.4948276 1.4948276 1.4968156 1.4968156 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233681 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.044414.0399 1.0272 1.0271 1.0246 0.6742 1.2467 0.7312 1.2703 1.2704 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0295 -6.1792 5.8411 -3.1107 0.2163 -0.3631 13.9998 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1381 0.1949 0.1328 0.2147 4.8281 0.4212 0.0401 0.2522 QXX QXY QYY QZZ UP TO R :VZZ001: -2.31231 -0.00189 -2.32599 4.63829 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233687 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044414.0399 1.0272 1.0271 1.0246 0.6742 1.2467 0.7312 1.2703 1.2705 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0298 -6.1785 5.8410 -3.1108 0.2167 -0.3627 13.9998 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1379 0.1944 0.1329 0.2147 4.8277 0.4212 0.0401 0.2523 QXX QXY QYY QZZ UP TO R :VZZ002: -2.31573 0.00187 -2.32387 4.63959 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537811 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9186 -1.9329 5.2504 -0.6199 0.0115 -0.4027 0.0017 -0.5598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0334 0.2960 0.1576 0.2981 0.1492 0.2814 0.0126 0.2842 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20253 3.28222 3.18491 -6.38745 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538043 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9186 -1.9325 5.2506 -0.6195 0.0114 -0.4037 0.0017 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0332 0.2971 0.1574 0.2970 0.1496 0.2820 0.0125 0.2836 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18506 3.31121 3.21200 -6.39707 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537886 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9185 -1.9329 5.2505 -0.6199 0.0115 -0.4023 0.0017 -0.5592 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0335 0.2957 0.1576 0.2981 0.1492 0.2816 0.0126 0.2840 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20502 -3.28112 3.18322 -6.38824 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538143 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9186 -1.9325 5.2507 -0.6195 0.0114 -0.4058 0.0017 -0.5530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0332 0.2976 0.1574 0.2970 0.1497 0.2823 0.0125 0.2838 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18698 -3.31075 3.21014 -6.39712 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568870 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6689 -0.7116 0.1957 -0.1159 0.0029 -1.1229 0.0007 -1.5257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0284 0.2219 3.6574 0.2580 0.0111 0.3777 0.0027 0.3890 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80973 0.07766 -3.80910 7.61883 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568988 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6690 -0.7113 0.2038 -0.1122 0.0030 -1.1193 0.0007 -1.5160 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0283 0.2199 3.6494 0.2579 0.0111 0.3778 0.0027 0.3895 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82918 0.04525 -3.83733 7.66651 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568888 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6690 -0.7115 0.1960 -0.1159 0.0030 -1.1196 0.0007 -1.5219 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0283 0.2232 3.6570 0.2583 0.0111 0.3780 0.0027 0.3892 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80774 -0.04706 -3.80986 7.61760 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568974 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6689 -0.7114 0.2039 -0.1122 0.0029 -1.1227 0.0007 -1.5203 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0284 0.2208 3.6492 0.2580 0.0111 0.3779 0.0027 0.3894 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82860 -0.07861 -3.83713 7.66573 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697129 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0381 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6573 -0.8117 0.1932 -0.1916 0.0062 -1.6693 0.0018 -2.2408 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0372 0.2592 3.7580 0.2753 0.0318 0.4236 0.0080 0.3928 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13158 -8.35953 3.13104 -6.26262 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697159 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9511 0.0381 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6573 -0.8117 0.1943 -0.1906 0.0062 -1.6692 0.0018 -2.2408 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0372 0.2598 3.7568 0.2758 0.0318 0.4237 0.0080 0.3928 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13139 -8.36004 3.13080 -6.26219 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.020869 :SUM : SUM OF EIGENVALUES = -766.003455485 :XSUM : SUM OF EIGENVALUES = -766.569115432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1260416417 Phidc= 93.8436302117 Eimp-TrlogGimp= -42.971938046 Tr(Sigma*G)/2-Phidc= -50.71758857 = 17.5248112371 sum_i Sigma_oo(i)*n(i)/2= 43.3658461839 *n/2= 44.090935798 :EORB -29.8213946522 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.964280908 0.000000000 0.000000000 23.964280908 :1S 001: 1S -5586.651335460 Ry :2S 001: 2S -975.842841559 Ry :2PP001: 2P* -934.623327235 Ry :2P 001: 2P -814.978651247 Ry :3S 001: 3S -227.562189894 Ry :3PP001: 3P* -209.124519323 Ry :3P 001: 3P -182.925081703 Ry :3DD001: 3D* -152.196850874 Ry :3D 001: 3D -146.536133403 Ry :4S 001: 4S -47.857667932 Ry :4PP001: 4P* -40.081476994 Ry :4P 001: 4P -33.885006896 Ry :4DD001: 4D* -21.153479664 Ry :4D 001: 4D -20.003326292 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.104590989 0.000000000 0.000000000 -24.104590989 :1S 002: 1S -5586.651357050 Ry :2S 002: 2S -975.842863985 Ry :2PP002: 2P* -934.623349491 Ry :2P 002: 2P -814.978673611 Ry :3S 002: 3S -227.562212117 Ry :3PP002: 3P* -209.124541639 Ry :3P 002: 3P -182.925103779 Ry :3DD002: 3D* -152.196873289 Ry :3D 002: 3D -146.536155771 Ry :4S 002: 4S -47.857683206 Ry :4PP002: 4P* -40.081492141 Ry :4P 002: 4P -33.885020944 Ry :4DD002: 4D* -21.153493424 Ry :4D 002: 4D -20.003339713 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.445523657 0.000000000 0.000000000 94.445523657 :1S 003: 1S -1169.832096149 Ry :2S 003: 2S -157.442733761 Ry :2PP003: 2P* -143.181000121 Ry :2P 003: 2P -138.152989824 Ry :3S 003: 3S -23.441581529 Ry :3PP003: 3P* -18.262802887 Ry :3P 003: 3P -17.492039422 Ry :3DD003: 3D* -8.405195950 Ry :3D 003: 3D -8.270701703 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.781986031 0.000000000 0.000000000 86.781986031 :1S 004: 1S -1169.831817971 Ry :2S 004: 2S -157.442439380 Ry :2PP004: 2P* -143.180707298 Ry :2P 004: 2P -138.152696696 Ry :3S 004: 3S -23.441283244 Ry :3PP004: 3P* -18.262504444 Ry :3P 004: 3P -17.491740774 Ry :3DD004: 3D* -8.404896200 Ry :3D 004: 3D -8.270401879 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.687122595 0.000000000 0.000000000 94.687122595 :1S 005: 1S -1169.832103799 Ry :2S 005: 2S -157.442740874 Ry :2PP005: 2P* -143.181007306 Ry :2P 005: 2P -138.152996996 Ry :3S 005: 3S -23.441588344 Ry :3PP005: 3P* -18.262809702 Ry :3P 005: 3P -17.492046229 Ry :3DD005: 3D* -8.405202732 Ry :3D 005: 3D -8.270708481 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.605675573 0.000000000 0.000000000 86.605675573 :1S 006: 1S -1169.831820304 Ry :2S 006: 2S -157.442442405 Ry :2PP006: 2P* -143.180710193 Ry :2P 006: 2P -138.152699613 Ry :3S 006: 3S -23.441287734 Ry :3PP006: 3P* -18.262508921 Ry :3P 006: 3P -17.491745288 Ry :3DD006: 3D* -8.404900661 Ry :3D 006: 3D -8.270406353 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.760473200 0.000000000 0.000000000 265.760473200 :1S 007: 1S -36.591506002 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.590120297 0.000000000 0.000000000 266.590120297 :1S 008: 1S -36.591311999 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.789168835 0.000000000 0.000000000 265.789168835 :1S 009: 1S -36.591528411 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.568378173 0.000000000 0.000000000 266.568378173 :1S 010: 1S -36.591314963 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643525421 -180.048600730 -180.062672692 -1.805634709 :1S 011: 1S -36.638234278 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.632440257 -180.055455925 -180.040142111 1.805450511 :1S 012: 1S -36.638240065 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.740997 0.000000 5496469.103332 5504166.844329 :RTO002: 2 7697.728559 0.000000 5496469.109682 5504166.838240 :RTO003: 3 163.938055 0.000000 72195.838573 72359.776628 :RTO004: 4 163.918240 0.000000 72195.839420 72359.757660 :RTO005: 5 163.938078 0.000000 72195.838600 72359.776678 :RTO006: 6 163.917886 0.000000 72195.839344 72359.757230 :RTO007: 7 15.118659 0.000000 304.084540 319.203200 :RTO008: 8 15.117737 0.000000 304.084643 319.202380 :RTO009: 9 15.118768 0.000000 304.084552 319.203319 :RTO010: 10 15.117712 0.000000 304.084632 319.202344 :RTO011: 11 14.964602 0.000000 304.065512 319.030114 :RTO012: 12 14.964737 0.000000 304.065516 319.030253 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2866698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2336674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2336733 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376375 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378702 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5377133 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379700 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688704 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689883 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688878 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689740 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971293 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01799 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2712290 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335540 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335522 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376559 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378838 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376533 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378856 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688790 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689587 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688712 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689562 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970872 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001364 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001255 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000194 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000112 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000448 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000683 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000276 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000333 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000173 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000148 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000365 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000722 :DIS : CHARGE DISTANCE ( 0.0001364 for atom 1 spin 1) 0.0000512 :BIG check (qbig,qrms,qtot) 0.455D-04 0.451D-04 0.512D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 18 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46191 DISTAN 3.181E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 7.624E-05 % Step History 1 4.2034E-02 9.3906E-01 4.0872E-01 1.0000E+00 2 4.8064E-02 9.5235E-01 3.7082E-01 1.0000E+00 3 5.2743E-02 1.0177E+00 3.3167E-01 1.0000E+00 4 5.4689E-02 1.3003E+00 2.6316E-01 1.0000E+00 5 4.8224E-02 5.9642E-01 1.3053E-01 1.0000E+00 6 5.5574E-02 7.8691E-01 2.2086E-01 1.0000E+00 7 6.7375E-02 3.4692E+00 2.0973E-01 1.0000E+00 8 5.4053E-02 3.4692E+00 5.4633E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 10 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.461585E-01 0.000000E+00 9.696457E-02 5.587294E+00 5.610887E+00 0.000000E+00 2 2.767182E-02 0.000000E+00 1.688388E-01 1.346473E+00 1.441713E+00 0.000000E+00 3 7.077896E-03 3.575543E-03 4.692374E-02 7.269232E-01 9.711645E-01 0.000000E+00 4 7.077896E-03 -3.575543E-03 5.382815E-02 1.905011E-01 2.023743E-01 0.000000E+00 5 3.732066E-03 0.000000E+00 1.173358E-02 9.961619E-02 1.148807E-01 0.000000E+00 6 8.586513E-05 0.000000E+00 9.343350E-04 3.130057E-03 3.365098E-03 0.000000E+00 7 6.372407E-04 2.835050E-04 1.051037E-02 2.809247E-02 2.921948E-02 0.000000E+00 8 6.372407E-04 -2.835050E-04 3.344950E-03 1.796987E-02 1.947405E-02 0.000000E+00 :INFO : / 0.564D+01 0.161D+02 :INFO : Ratio Explained 1.803E-05 Expected diagonalization 5.7023E+00 7.3193E-03 :INFO : Singular value 5.611E+00 Weight 1.000E+00 Projections -4.525E-04 -3.600E-04 :INFO : Singular value 1.449E+00 Weight 1.000E+00 Projections 7.453E-04 -2.151E-04 :INFO : Singular value 9.669E-01 Weight 9.999E-01 Projections -1.074E-03 -1.729E-04 :INFO : Singular value 2.023E-01 Weight 9.987E-01 Projections 1.348E-05 -6.084E-04 :INFO : Singular value 1.149E-01 Weight 9.960E-01 Projections 4.547E-04 -1.355E-03 :INFO : Singular value 2.922E-02 Weight 9.410E-01 Projections 8.959E-04 -1.588E-03 :INFO : Singular value 1.947E-02 Weight 8.762E-01 Projections 2.792E-04 2.414E-04 :INFO : Singular value 3.365E-03 Weight 1.745E-01 Projections 1.515E-03 5.506E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 55.13 4.187E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 55.51 2.494E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.94 :INFO : Bounds 0.585D-01 0.200D+00 0.470D+00 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 4.04 RED 0.174 PRED 0.055 NEXT 0.319 COND 6.37E-01 :INFOA : Angle MSEC to MSR1 Full 21.59 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.486E-05 |PRATT|= 9.593E-04 ANGLE= 39.6 DEGREES :DIRQ : |MSR1|= 2.422E-05 |PRATT|= 6.446E-04 ANGLE= 68.0 DEGREES :DIR : |MSR1|= 2.841E-05 |PRATT|= 1.156E-03 ANGLE= 59.2 DEGREES :MIX : MSR1 REGULARIZATION: 7.32E-03 GREED: 0.059 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2712223 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335540 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335523 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376549 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378840 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376531 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378868 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688789 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689604 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688709 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689549 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970871 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970850 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27830931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.800 0.000 0.000 -6.800 partial forces :FOR002: 2.ATOM 6.842 0.000 0.000 6.842 partial forces :FOR003: 3.ATOM 2.856 0.000 0.000 2.856 partial forces :FOR004: 4.ATOM 2.534 0.000 0.000 2.534 partial forces :FOR005: 5.ATOM 2.833 0.000 0.000 2.833 partial forces :FOR006: 6.ATOM 2.558 0.000 0.000 2.558 partial forces :FOR007: 7.ATOM 83.182 0.000 0.000 -83.182 partial forces :FOR008: 8.ATOM 83.832 0.000 0.000 -83.832 partial forces :FOR009: 9.ATOM 83.214 0.000 0.000 -83.214 partial forces :FOR010: 10.ATOM 83.805 0.000 0.000 -83.805 partial forces :FOR011: 11.ATOM 84.666 59.868 59.863 0.831 partial forces :FOR012: 12.ATOM 84.650 59.852 59.856 -0.824 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.800 partial forces :FCA002: 2.ATOM 0.000 0.000 6.842 partial forces :FCA003: 3.ATOM 0.000 0.000 2.856 partial forces :FCA004: 4.ATOM 0.000 0.000 2.534 partial forces :FCA005: 5.ATOM 0.000 0.000 2.833 partial forces :FCA006: 6.ATOM 0.000 0.000 2.558 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.182 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.832 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.214 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.805 partial forces :FCA011: 11.ATOM 59.868 59.863 0.831 partial forces :FCA012: 12.ATOM 59.852 59.856 -0.824 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.800377450 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.842060495 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.855895761 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.534016193 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.832761506 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.558004309 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.182004185 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.832375818 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.213528850 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.804997188 partial forces :FGL011: 11.ATOM 59.867812300 59.862919501 0.830661381 partial forces :FGL012: 12.ATOM 59.851808995 59.855974766 -0.824035199 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE100:100. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10466E+00 :EFG001: EFG = 4.53490 *10**21 V / m**2 V20 TOT/SRF= 3.92734 -0.07046 V22 TOT/SRF= 0.00860 0.00004 V22M TOT/SRF= -0.00191 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25885 -0.00191 0.00000 -2.25864 0.00000 0.00000 -0.00191 -2.27605 0.00000 0.00000 -2.27626 0.00000 0.00000 0.00000 4.53490 0.00000 0.00000 4.53490 MAIN DIRECTIONS OF THE EFG 1.0000 0.1096 0.0000 -0.1096 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.3 :ETA001: ASYMM. ETA = 0.00389 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52195 *10**21 V / m**2 V20 TOT/SRF= 3.91612 -0.07050 V22 TOT/SRF= 0.00230 0.00002 V22M TOT/SRF= 0.00193 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25867 0.00193 0.00000 -2.25797 0.00000 0.00000 0.00193 -2.26328 0.00000 0.00000 -2.26398 0.00000 0.00000 0.00000 4.52195 0.00000 0.00000 4.52195 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3644 0.0000 0.3644 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 20.0 :ETA002: ASYMM. ETA = 0.00133 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55543 -0.03579 V22 TOT/SRF= 0.00851 0.00009 V22M TOT/SRF= 3.30286 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21594 3.30286 0.00000 6.51031 0.00000 0.00000 3.30286 3.19892 0.00000 0.00000 -0.09544 0.00000 0.00000 0.00000 -6.41486 0.00000 0.00000 -6.41486 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54363 *10**21 V / m**2 V20 TOT/SRF= -5.56343 -0.03583 V22 TOT/SRF= -0.01306 -0.00009 V22M TOT/SRF= 3.33156 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19898 3.33156 0.00000 -0.11954 0.00000 0.00000 3.33156 3.22511 0.00000 0.00000 6.54363 0.00000 0.00000 0.00000 -6.42409 0.00000 0.00000 -6.42409 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96346 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50903 *10**21 V / m**2 V20 TOT/SRF= -5.55561 -0.03580 V22 TOT/SRF= 0.01147 0.00009 V22M TOT/SRF= -3.30147 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21901 -3.30147 0.00000 6.50903 0.00000 0.00000 -3.30147 3.19606 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41507 0.00000 0.00000 -6.41507 MAIN DIRECTIONS OF THE EFG 1.0000 0.9965 0.0000 -0.9965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54376 *10**21 V / m**2 V20 TOT/SRF= -5.56408 -0.03583 V22 TOT/SRF= -0.01224 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20018 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22467 0.00000 0.00000 6.54376 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9963 0.0000 0.9963 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24773 *10**21 V / m**2 V20 TOT/SRF= 7.14274 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12405 0.07796 0.00000 -4.20182 0.00000 0.00000 0.07796 -4.12368 0.00000 0.00000 -4.04591 0.00000 0.00000 0.00000 8.24773 0.00000 0.00000 8.24773 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29611 *10**21 V / m**2 V20 TOT/SRF= 7.18465 0.51785 V22 TOT/SRF= 0.00397 -0.00008 V22M TOT/SRF= 0.04570 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14409 0.04570 0.00000 -4.10218 0.00000 0.00000 0.04570 -4.15202 0.00000 0.00000 -4.19393 0.00000 0.00000 0.00000 8.29611 0.00000 0.00000 8.29611 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9170 0.0000 0.9170 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24715 *10**21 V / m**2 V20 TOT/SRF= 7.14224 0.51742 V22 TOT/SRF= 0.00138 0.00014 V22M TOT/SRF= -0.04747 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12220 -0.04747 0.00000 -4.07608 0.00000 0.00000 -0.04747 -4.12495 0.00000 0.00000 -4.17106 0.00000 0.00000 0.00000 8.24715 0.00000 0.00000 8.24715 MAIN DIRECTIONS OF THE EFG 1.0000 0.9714 0.0000 -0.9714 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29483 *10**21 V / m**2 V20 TOT/SRF= 7.18353 0.51785 V22 TOT/SRF= 0.00395 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14346 -0.07895 0.00000 -4.06836 0.00000 0.00000 -0.07895 -4.15137 0.00000 0.00000 -4.22646 0.00000 0.00000 0.00000 8.29483 0.00000 0.00000 8.29483 MAIN DIRECTIONS OF THE EFG 1.0000 0.9512 0.0000 -0.9512 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75641 *10**21 V / m**2 V20 TOT/SRF= -5.94853 -0.47972 V22 TOT/SRF= 0.00009 -0.00000 V22M TOT/SRF= -9.32199 -0.87275 V21 TOT/SRF= -0.07629 -0.00080 V21M TOT/SRF= -0.11414 -0.00142 3.43447 -9.32199 -0.07629 12.75641 0.00000 0.00000 -9.32199 3.43430 -0.11414 0.00000 -5.86946 0.00000 -0.07629 -0.11414 -6.86877 0.00000 0.00000 -6.88695 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75649 *10**21 V / m**2 V20 TOT/SRF= -5.94798 -0.47971 V22 TOT/SRF= 0.00048 -0.00000 V22M TOT/SRF= -9.32238 -0.87276 V21 TOT/SRF= 0.07427 0.00076 V21M TOT/SRF= 0.11666 0.00146 3.43455 -9.32238 0.07427 12.75649 0.00000 0.00000 -9.32238 3.43359 0.11666 0.00000 -5.87005 0.00000 0.07427 0.11666 -6.86814 0.00000 0.00000 -6.88644 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1912 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07968 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.804885720 0.000000000 0.000000000 -30.804885720 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.902237272 0.000000000 0.000000000 30.902237272 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.612579370 0.000000000 0.000000000 -91.612579370 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.246769030 0.000000000 0.000000000 -84.246769030 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.878607996 0.000000000 0.000000000 -91.878607996 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.094791376 0.000000000 0.000000000 -84.094791376 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.943057130 0.000000000 0.000000000 -348.943057130 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.419049518 0.000000000 0.000000000 -350.419049518 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.995491647 0.000000000 0.000000000 -348.995491647 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.372354501 0.000000000 0.000000000 -350.372354501 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.306233997 239.915228904 239.921738598 2.638696065 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.288216656 239.910011336 239.901584440 -2.628726941 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254523E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254523E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254527E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254527E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534054E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534054E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540167E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540167E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534115E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534115E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540088E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540088E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8235055E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8235055E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212756E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212756E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235281E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235281E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212882E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212882E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444605E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444605E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444592E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444592E-02 :DEN : DENSITY INTEGRAL = -154607.59734359 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 138 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 149 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 166 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 171 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 171 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 162 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 194 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 187 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 192 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984459 -6.2984432 -6.2984430 -6.2984406 -6.2981448 :EIG00006: -6.2981447 -6.2981433 -6.2981432 -3.6852768 -3.6852650 :EIG00011: -3.6852630 -3.6852580 -3.6852492 -3.6852478 -3.6852308 :EIG00016: -3.6852277 -3.6851829 -3.6851804 -3.6851794 -3.6851769 :EIG00021: -3.6851691 -3.6851645 -3.6851625 -3.6851612 -3.6851199 :EIG00026: -3.6850851 -3.6850695 -3.6850661 -3.6850590 -3.6850442 :EIG00031: -3.6850427 -3.6850272 -3.6784746 -3.6784694 -3.6784664 :EIG00036: -3.6784553 -3.6784294 -3.6784210 -3.6784200 -3.6784177 :EIG00041: -3.6771294 -3.6771171 -3.6771128 -3.6771097 -3.6771073 :EIG00046: -3.6771029 -3.6770991 -3.6770953 -3.6770948 -3.6770922 :EIG00051: -3.6770883 -3.6770860 -3.6770809 -3.6770738 -3.6770712 :EIG00056: -3.6770692 -3.6681493 -3.6681490 -3.6681462 -3.6681389 :EIG00061: -3.6681347 -3.6681222 -3.6681035 -3.6680823 -3.1243969 :EIG00066: -3.1243931 -3.1243924 -3.1243869 -3.1243720 -3.1243675 :EIG00071: -3.1243614 -3.1243554 -3.1230632 -3.1230612 -3.1230334 :EIG00076: -3.1230322 -3.1230223 -3.1230152 -3.1230151 -3.1230047 :EIG00081: -3.1184665 -3.1184396 -3.1184334 -3.1184000 -3.1183755 :EIG00086: -3.1183754 -3.1183577 -3.1183576 -1.9415862 -1.9413342 :EIG00091: -1.9409172 -1.9405492 -1.9377516 -1.9373930 -1.9370297 :EIG00096: -1.9369025 -1.9367821 -1.9367685 -1.9367082 -1.9365776 :EIG00101: -1.9358720 -1.9358688 -1.9358659 -1.9358644 -0.8931882 :EIG00106: -0.8923886 -0.8912742 -0.8905028 -0.8340951 -0.8340914 :EIG00111: -0.8339969 -0.8339940 -0.8016279 -0.8015874 -0.8015682 :EIG00116: -0.8014588 -0.8005845 -0.8005681 -0.8004652 -0.8004631 :EIG00121: -0.7471479 -0.7459531 -0.7415850 -0.7413387 -0.7413314 :EIG00126: -0.7392425 -0.7392413 -0.7339970 -0.7250810 -0.7229408 :EIG00131: -0.7229387 -0.7220327 -0.7205072 -0.7205061 -0.7196705 :EIG00136: -0.7195526 -0.6442104 -0.6442089 -0.6416865 -0.6416671 :EIG00141: -0.6372533 -0.6372156 -0.6322352 -0.6322208 -0.6277983 :EIG00146: -0.6277934 -0.6258219 -0.6258204 -0.6236687 -0.6236543 :EIG00151: -0.6223652 -0.6223214 -0.6200623 -0.6199447 -0.6176864 :EIG00156: -0.6174919 -0.6144561 -0.6142022 -0.6141067 -0.6119088 :EIG00161: -0.6090629 -0.6078735 -0.6042431 -0.6023631 -0.6017115 :EIG00166: -0.6014043 -0.6013442 -0.6011117 -0.6002952 -0.5980834 :EIG00171: -0.5979863 -0.5969849 -0.5964684 -0.5960803 -0.5960592 :EIG00176: -0.5947882 -0.5920160 -0.5919832 -0.5896722 -0.5896263 :EIG00181: -0.5799880 -0.5748093 -0.5740369 -0.5731641 -0.0333159 :EIG00186: -0.0333079 -0.0333064 -0.0332800 -0.0286468 -0.0286343 :EIG00191: -0.0286255 -0.0286206 0.0583962 0.0584032 0.0597161 :EIG00196: 0.0597165 0.1404252 0.1404444 0.1413022 0.1413663 :EIG00201: 0.1431663 0.1432212 0.1442029 0.1442135 0.1613229 :EIG00206: 0.1617600 0.1638471 0.1663416 0.1693391 0.1693406 :EIG00211: 0.1727006 0.1727010 0.1871966 0.1873970 0.1879509 :EIG00216: 0.1885512 0.1917653 0.1921161 0.1926144 0.1929920 :EIG00221: 0.2249213 0.2340691 0.2448116 0.2496260 0.2687187 :EIG00226: 0.2687961 0.2692730 0.2693079 0.2697312 0.2701801 :EIG00231: 0.2706995 0.2724196 0.3100166 0.3103169 0.3173832 :EIG00236: 0.3184663 0.3318090 0.3318611 0.3333546 0.3341435 :EIG00241: 0.3355985 0.3356927 0.3365081 0.3378096 0.3378877 :EIG00246: 0.3385364 0.3394155 0.3436105 0.3445689 0.3461166 :EIG00251: 0.3468757 0.3474545 0.3539501 0.3600972 0.3602233 :EIG00256: 0.3630726 0.3643186 0.3685913 0.3718432 0.3723166 :EIG00261: 0.3734611 0.3756362 0.3794737 0.3814648 0.3816050 :EIG00266: 0.3844523 0.3861489 0.3906829 0.3927519 0.3935337 :EIG00271: 0.3953797 0.3958034 0.3961232 0.3977656 0.3989686 :EIG00276: 0.3994472 0.3996336 0.3998017 0.4021464 0.4027116 :EIG00281: 0.4081892 0.4082901 0.4148019 0.4148157 0.4812172 :EIG00286: 0.4812521 0.4874243 0.4876079 0.4960385 0.4962361 :EIG00291: 0.5010868 0.5012846 0.5017606 0.5017760 0.5021734 :EIG00296: 0.5022418 0.5774066 0.5776999 0.5780632 0.5784543 :EIG00301: 0.5793015 0.5801960 0.5803631 0.5805421 0.6606194 :EIG00306: 0.6606339 0.6614215 0.6615520 0.6855969 0.6904290 :EIG00311: 0.6931781 0.6933441 0.7647654 0.7679554 0.7720280 :EIG00316: 0.7778173 0.7834844 0.7836825 0.7874668 0.7901630 :EIG00321: 0.7908756 0.7971459 0.8000701 0.8155265 0.8407453 :EIG00326: 0.8407789 0.8561705 0.8562330 0.8808894 0.8809621 :EIG00331: 0.8843806 0.8969177 0.9019294 0.9027053 0.9042117 :EIG00336: 0.9127609 0.9202483 0.9229270 0.9404326 0.9582839 :EIG00341: 0.9674195 0.9675804 0.9675954 0.9677934 0.9693774 :EIG00346: 0.9695729 0.9700437 0.9705088 0.9852649 1.0017437 :EIG00351: 1.0031765 1.0046681 1.0060743 1.0065271 1.0159635 :EIG00356: 1.0165664 1.0170454 1.0170707 1.0220545 1.0222925 :EIG00361: 1.0223060 1.0223802 1.0275843 1.0306412 1.0321954 :EIG00366: 1.0398942 1.0470369 1.0534117 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921085 1.1004721 1.1099159 :EIG00376: 1.1156493 1.1237265 1.1249736 1.1419222 1.1463121 :EIG00381: 1.1463729 1.1486979 1.1494051 1.1519412 1.1596138 :EIG00386: 1.1716778 1.1722437 1.1742389 1.1750680 1.1755545 :EIG00391: 1.1766486 1.1769396 1.1776100 1.1785897 1.1788255 :EIG00396: 1.1806075 1.1892176 1.1894060 1.1900296 1.1929699 :EIG00401: 1.1930100 1.1933955 1.1937950 1.1946780 1.2014055 :EIG00406: 1.2080552 1.2136306 1.2160301 1.2441304 1.2448544 :EIG00411: 1.2769014 1.2790449 1.2817688 1.2853729 1.2874003 :EIG00416: 1.2956482 1.2985682 1.3107010 1.3244890 1.3274421 :EIG00421: 1.3351364 1.3385177 1.3407835 1.3417332 1.3446653 :EIG00426: 1.3592800 1.3603444 1.3905414 1.4081779 1.4082336 :EIG00431: 1.4083412 1.4083460 1.4231611 1.4232798 1.4416142 :EIG00436: 1.4432728 1.4617345 1.4654172 1.4661018 1.4715767 :EIG00441: 1.4720390 1.4734904 1.4875446 1.4931536 1.4951303 :EIG00446: 1.4979939 1.4997817 1.5147355 1.5293021 1.5357713 :EIG00451: 1.5384426 1.5442122 1.5583239 1.5607397 1.5622453 :EIG00456: 1.5630297 1.5632124 1.5677031 1.5692612 1.5699757 :EIG00461: 1.5726800 1.5732949 1.5751046 1.5752094 1.5948409 :EIG00466: 1.5969396 1.6148309 1.6198068 1.6238503 1.6362287 :EIG00471: 1.6505708 1.6509105 1.6606218 1.6711900 1.6771351 :EIG00476: 1.6826634 1.6831770 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133805 1.7190939 1.7274702 1.7491780 1.7717104 :EIG00486: 1.7745239 1.8005958 1.8008870 1.8044255 1.8056193 :EIG00491: 1.8213620 1.8229415 1.8286193 1.8318784 1.8320341 :EIG00496: 1.8515395 1.8568162 1.8579727 1.8690397 1.8794950 :EIG00501: 1.8950685 1.9016390 1.9023797 1.9076952 1.9112169 :EIG00506: 1.9114469 1.9257792 1.9407361 1.9440973 1.9470052 :EIG00511: 1.9487442 1.9499833 1.9606619 1.9617352 1.9725519 :EIG00516: 1.9787576 1.9801230 1.9824909 1.9866893 1.9964404 :EIG00521: 2.0051103 2.0113795 2.0120328 2.0122304 2.0187626 :EIG00526: 2.0189832 2.0231433 2.0277017 2.0297098 2.0308406 :EIG00531: 2.0336387 2.0361318 2.0399898 2.0410361 2.0412011 :EIG00536: 2.0442993 2.0476738 2.0506260 2.0555031 2.0589165 :EIG00541: 2.0606338 2.0697574 2.0775048 2.0783786 2.0852424 :EIG00546: 2.0868186 2.0899039 2.0931708 2.0973735 2.0993031 :EIG00551: 2.1021390 2.1032075 2.1035798 2.1106834 2.1111701 :EIG00556: 2.1148824 2.1155806 2.1164075 2.1165692 2.1265018 :EIG00561: 2.1276942 2.1292697 2.1299268 2.1414375 2.1426959 :EIG00566: 2.1448560 2.1486839 2.1554531 2.1646423 2.1708495 :EIG00571: 2.1737105 2.1817064 2.1956787 2.1972356 2.2056452 :EIG00576: 2.2271995 2.2536515 2.2556468 2.2621885 2.2649456 :EIG00581: 2.2652230 2.2715576 2.2730251 2.2765436 2.2785086 :EIG00586: 2.2786853 2.2797162 2.2951269 2.2960663 2.2981218 :EIG00591: 2.2982660 2.3056891 2.3073656 2.3120468 2.3130777 :EIG00596: 2.3167562 2.3172439 2.3178633 2.3322187 2.3348103 :EIG00601: 2.3431155 2.3484461 2.3493513 2.3508346 2.3570721 :EIG00606: 2.3577005 2.3592366 2.3614928 2.3617297 2.3631054 :EIG00611: 2.3684989 2.3732381 2.3798245 2.3812825 2.3886451 :EIG00616: 2.3923428 2.3996201 2.3997771 2.4005983 2.4025616 :EIG00621: 2.4066483 2.4125241 2.4135098 2.4152639 2.4171932 :EIG00626: 2.4186601 2.4233361 2.4234353 2.4367453 2.4367648 :EIG00631: 2.4403736 2.4419817 2.4460385 2.4468423 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642555 2.4729480 2.4754661 :EIG00641: 2.4770101 2.4796628 2.4816429 2.4861021 2.4889151 :EIG00646: 2.4889921 2.4957809 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984459 -6.2984459 -6.2984432 -6.2984432 -6.2984430 -6.2984430 -6.2984406 -6.2984406 -6.2981448 -6.2981448 -6.2981447 -6.2981447 -6.2981433 -6.2981433 -6.2981432 -6.2981432 -3.8134776 -3.8134776 -3.8134519 -3.8134519 -3.8134397 -3.8134397 -3.8134121 -3.8134121 -3.8134116 -3.8134116 -3.8134030 -3.8134030 -3.8133990 -3.8133990 -3.8133933 -3.8133933 -3.8133065 -3.8133065 -3.8133014 -3.8133014 -3.8132918 -3.8132918 -3.8132842 -3.8132842 -3.8132310 -3.8132310 -3.8132257 -3.8132257 -3.8132248 -3.8132248 -3.8132238 -3.8132238 -3.8044714 -3.8044714 -3.8044590 -3.8044590 -3.8044538 -3.8044538 -3.8044455 -3.8044455 -3.8044428 -3.8044428 -3.8044404 -3.8044404 -3.8044376 -3.8044376 -3.8044222 -3.8044222 -3.7062392 -3.7062392 -3.7060812 -3.7060811 -3.7059598 -3.7059597 -3.7059371 -3.7059371 -3.7052162 -3.7052161 -3.7050936 -3.7050936 -3.7050917 -3.7050917 -3.7049285 -3.7049285 -3.5868018 -3.5868018 -3.5867809 -3.5867809 -3.5867662 -3.5867662 -3.5867462 -3.5867461 -3.5867143 -3.5867143 -3.5867046 -3.5867046 -3.5867021 -3.5867020 -3.5866983 -3.5866983 -3.5827007 -3.5827007 -3.5826862 -3.5826862 -3.5826835 -3.5826835 -3.5826516 -3.5826516 -3.5826359 -3.5826359 -3.5826282 -3.5826282 -3.5826266 -3.5826266 -3.5826244 -3.5826244 -3.5815367 -3.5815367 -3.5815284 -3.5815284 -3.5815180 -3.5815180 -3.5815155 -3.5815155 -3.5814923 -3.5814923 -3.5814808 -3.5814808 -3.5814787 -3.5814787 -3.5814728 -3.5814728 -3.5739703 -3.5739703 -3.5739589 -3.5739589 -3.5739542 -3.5739542 -3.5739482 -3.5739482 -3.5739446 -3.5739446 -3.5739411 -3.5739411 -3.5739349 -3.5739349 -3.5739140 -3.5739140 -2.8440737 -2.8440737 -2.8440176 -2.8440176 -2.8439855 -2.8439855 -2.8439261 -2.8439261 -2.8414948 -2.8414948 -2.8414525 -2.8414525 -2.8414435 -2.8414435 -2.8414323 -2.8414323 -2.8387069 -2.8387069 -2.8386464 -2.8386464 -2.8386118 -2.8386117 -2.8385984 -2.8385984 -2.8383585 -2.8383585 -2.8383477 -2.8383476 -2.8383145 -2.8383145 -2.8383004 -2.8383004 -1.9415860 -1.9415860 -1.9413329 -1.9413329 -1.9409141 -1.9409141 -1.9405440 -1.9405440 -1.9377511 -1.9377511 -1.9373909 -1.9373909 -1.9370269 -1.9370269 -1.9369009 -1.9369009 -1.9367820 -1.9367820 -1.9367683 -1.9367683 -1.9367071 -1.9367071 -1.9365746 -1.9365746 -1.9358720 -1.9358720 -1.9358688 -1.9358688 -1.9358659 -1.9358659 -1.9358644 -1.9358644 -0.8936224 -0.8936224 -0.8928240 -0.8928240 -0.8917149 -0.8917149 -0.8909503 -0.8909503 -0.8347687 -0.8347687 -0.8347657 -0.8347657 -0.8346655 -0.8346655 -0.8346640 -0.8346640 -0.8044194 -0.8044194 -0.8044040 -0.8044040 -0.8043625 -0.8043625 -0.8043203 -0.8043203 -0.7981000 -0.7981000 -0.7980696 -0.7980696 -0.7980557 -0.7980557 -0.7980423 -0.7980423 -0.7487167 -0.7487167 -0.7477085 -0.7477085 -0.7434979 -0.7434979 -0.7423186 -0.7423186 -0.7423119 -0.7423119 -0.7403297 -0.7403297 -0.7403116 -0.7403116 -0.7360581 -0.7360581 -0.7259950 -0.7259950 -0.7245928 -0.7245928 -0.7245803 -0.7245803 -0.7238142 -0.7238142 -0.7225077 -0.7225077 -0.7224668 -0.7224668 -0.7207740 -0.7207740 -0.7205634 -0.7205634 -0.6760853 -0.6760853 -0.6760807 -0.6760807 -0.6743457 -0.6743456 -0.6742923 -0.6742923 -0.6640011 -0.6640011 -0.6636396 -0.6636396 -0.6628796 -0.6628796 -0.6615420 -0.6615420 -0.6594319 -0.6594319 -0.6589927 -0.6589927 -0.6573407 -0.6573407 -0.6569187 -0.6569187 -0.6552329 -0.6552329 -0.6551355 -0.6551355 -0.6546185 -0.6546185 -0.6544664 -0.6544663 -0.6110517 -0.6110517 -0.6110484 -0.6110484 -0.6109167 -0.6109167 -0.6109143 -0.6109143 -0.5946735 -0.5946735 -0.5945430 -0.5945430 -0.5940241 -0.5940240 -0.5936230 -0.5936230 -0.5924826 -0.5924826 -0.5917527 -0.5917527 -0.5916126 -0.5916126 -0.5902604 -0.5902604 -0.5852595 -0.5852595 -0.5847237 -0.5847237 -0.5845047 -0.5845047 -0.5835810 -0.5835810 -0.5823648 -0.5823648 -0.5814372 -0.5814372 -0.5796358 -0.5796358 -0.5786343 -0.5786343 -0.5780002 -0.5780002 -0.5774490 -0.5774490 -0.5759083 -0.5759083 -0.5751564 -0.5751563 -0.5725190 -0.5725190 -0.5724431 -0.5724431 -0.5716967 -0.5716967 -0.5716001 -0.5716001 -0.5646743 -0.5646742 -0.5593538 -0.5593538 -0.5573905 -0.5573905 -0.5572766 -0.5572766 -0.0346061 -0.0346061 -0.0345975 -0.0345975 -0.0345963 -0.0345963 -0.0345741 -0.0345741 -0.0313187 -0.0313187 -0.0313082 -0.0313082 -0.0312977 -0.0312977 -0.0312960 -0.0312960 0.0589403 0.0589403 0.0589480 0.0589480 0.0603149 0.0603149 0.0603165 0.0603165 0.1326904 0.1326904 0.1326918 0.1326918 0.1329564 0.1329564 0.1329741 0.1329741 0.1462109 0.1462109 0.1462702 0.1462702 0.1464318 0.1464318 0.1464877 0.1464877 0.1579826 0.1579826 0.1583027 0.1583027 0.1600754 0.1600754 0.1621926 0.1621926 0.1725509 0.1725509 0.1727979 0.1727979 0.1734259 0.1734259 0.1739080 0.1739080 0.1748366 0.1748366 0.1755228 0.1755228 0.1757947 0.1757947 0.1758279 0.1758279 0.2055891 0.2055891 0.2059077 0.2059077 0.2064652 0.2064652 0.2069580 0.2069580 0.2285078 0.2285078 0.2366070 0.2366070 0.2455116 0.2455116 0.2490481 0.2490482 0.2603247 0.2603248 0.2607652 0.2607652 0.2628714 0.2628714 0.2650164 0.2650164 0.2730987 0.2730987 0.2733884 0.2733884 0.2740557 0.2740557 0.2743276 0.2743277 0.3098334 0.3098334 0.3101652 0.3101652 0.3169325 0.3169325 0.3180880 0.3180880 0.3312847 0.3312847 0.3317391 0.3317391 0.3333538 0.3333538 0.3338529 0.3338529 0.3338781 0.3338781 0.3344296 0.3344297 0.3357341 0.3357341 0.3369856 0.3369856 0.3387972 0.3387972 0.3394524 0.3394524 0.3401335 0.3401335 0.3442276 0.3442276 0.3447744 0.3447744 0.3455764 0.3455764 0.3465372 0.3465372 0.3474721 0.3474721 0.3542191 0.3542191 0.3583269 0.3583269 0.3586589 0.3586589 0.3615507 0.3615507 0.3626501 0.3626501 0.3691033 0.3691034 0.3719813 0.3719813 0.3723808 0.3723808 0.3734401 0.3734401 0.3756762 0.3756762 0.3779401 0.3779401 0.3799334 0.3799334 0.3807504 0.3807504 0.3842422 0.3842422 0.3846914 0.3846914 0.3906132 0.3906132 0.3920698 0.3920698 0.3925360 0.3925360 0.3946977 0.3946977 0.3949709 0.3949709 0.3969578 0.3969578 0.3970364 0.3970364 0.3989519 0.3989519 0.3999156 0.3999156 0.4001415 0.4001415 0.4009940 0.4009940 0.4021321 0.4021321 0.4037349 0.4037349 0.4081587 0.4081587 0.4083348 0.4083348 0.4147613 0.4147613 0.4148744 0.4148744 0.4707142 0.4707142 0.4771151 0.4771151 0.4848056 0.4848056 0.4885550 0.4885550 0.4903334 0.4903334 0.4939270 0.4939271 0.4985207 0.4985207 0.5007014 0.5007014 0.5085526 0.5085526 0.5094187 0.5094187 0.5125435 0.5125435 0.5159853 0.5159853 0.5613792 0.5613792 0.5619994 0.5619994 0.5625927 0.5625927 0.5627833 0.5627833 0.5922747 0.5922747 0.5929371 0.5929371 0.5934626 0.5934626 0.5935290 0.5935290 0.6645382 0.6645382 0.6645837 0.6645837 0.6653209 0.6653209 0.6653421 0.6653421 0.6900498 0.6900498 0.6951958 0.6951958 0.6982279 0.6982279 0.6985292 0.6985292 0.7647692 0.7647692 0.7683231 0.7683231 0.7720464 0.7720464 0.7779817 0.7779817 0.7839758 0.7839758 0.7864780 0.7864780 0.7918243 0.7918244 0.7945435 0.7945435 0.7949985 0.7949985 0.7972055 0.7972055 0.8014907 0.8014907 0.8155715 0.8155715 0.8408029 0.8408029 0.8408532 0.8408532 0.8563040 0.8563040 0.8563807 0.8563807 0.8810609 0.8810609 0.8811529 0.8811529 0.8843717 0.8843717 0.8968499 0.8968499 0.9021296 0.9021296 0.9029171 0.9029171 0.9042189 0.9042190 0.9127310 0.9127310 0.9202574 0.9202574 0.9229122 0.9229122 0.9404445 0.9404445 0.9583025 0.9583025 0.9673980 0.9673980 0.9675711 0.9675711 0.9676328 0.9676328 0.9677838 0.9677838 0.9732430 0.9732430 0.9734735 0.9734735 0.9739587 0.9739587 0.9744148 0.9744148 0.9852829 0.9852829 1.0017095 1.0017095 1.0031893 1.0031893 1.0045653 1.0045653 1.0059154 1.0059154 1.0064992 1.0064992 1.0159050 1.0159050 1.0160253 1.0160253 1.0173406 1.0173406 1.0182414 1.0182414 1.0221742 1.0221742 1.0223472 1.0223472 1.0225881 1.0225881 1.0226538 1.0226538 1.0277261 1.0277261 1.0307245 1.0307245 1.0324187 1.0324187 1.0401025 1.0401025 1.0473281 1.0473281 1.0535712 1.0535712 1.0563148 1.0563148 1.0564882 1.0564882 1.0772435 1.0772435 1.0779071 1.0779071 1.0920997 1.0920997 1.1004641 1.1004642 1.1098835 1.1098835 1.1155690 1.1155690 1.1228951 1.1228951 1.1257713 1.1257713 1.1420459 1.1420459 1.1461002 1.1461002 1.1462476 1.1462476 1.1488799 1.1488799 1.1496307 1.1496307 1.1523895 1.1523895 1.1598407 1.1598407 1.1717188 1.1717188 1.1722185 1.1722185 1.1742971 1.1742971 1.1747565 1.1747565 1.1757902 1.1757902 1.1768092 1.1768092 1.1768471 1.1768471 1.1777531 1.1777531 1.1787441 1.1787441 1.1789249 1.1789249 1.1806571 1.1806571 1.1890444 1.1890444 1.1893706 1.1893706 1.1900387 1.1900387 1.1927850 1.1927850 1.1931390 1.1931390 1.1934369 1.1934369 1.1938563 1.1938563 1.1948869 1.1948869 1.2014060 1.2014060 1.2083368 1.2083368 1.2134918 1.2134918 1.2163820 1.2163820 1.2440760 1.2440760 1.2449893 1.2449893 1.2768952 1.2768952 1.2790541 1.2790541 1.2817479 1.2817479 1.2853845 1.2853845 1.2873732 1.2873732 1.2956681 1.2956681 1.2985899 1.2985899 1.3107152 1.3107152 1.3244634 1.3244634 1.3273760 1.3273760 1.3351802 1.3351802 1.3384869 1.3384869 1.3408079 1.3408079 1.3417539 1.3417539 1.3446843 1.3446843 1.3592591 1.3592591 1.3603446 1.3603446 1.3905578 1.3905578 1.4082226 1.4082226 1.4082355 1.4082355 1.4083791 1.4083791 1.4083961 1.4083961 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603815 1.4603815 1.4656072 1.4656072 1.4665595 1.4665595 1.4699833 1.4699833 1.4713430 1.4713430 1.4721223 1.4721223 1.4825750 1.4825750 1.4877700 1.4877700 1.4938596 1.4938596 1.4948276 1.4948276 1.4968155 1.4968155 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233250 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.044014.0399 1.0272 1.0271 1.0246 0.6741 1.2467 0.7313 1.2700 1.2702 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0227 -6.2000 5.8355 -3.1137 0.2076 -0.3763 13.9993 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1450 0.2064 0.1384 0.2234 4.8363 0.4230 0.0406 0.2557 QXX QXY QYY QZZ UP TO R :VZZ001: -2.32866 -0.00195 -2.34237 4.67104 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233255 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044014.0399 1.0272 1.0271 1.0246 0.6742 1.2467 0.7313 1.2700 1.2702 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0230 -6.1990 5.8355 -3.1137 0.2092 -0.3735 13.9993 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1446 0.2067 0.1384 0.2236 4.8348 0.4231 0.0406 0.2556 QXX QXY QYY QZZ UP TO R :VZZ002: -2.33212 0.00199 -2.34017 4.67229 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537812 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9194 -1.9320 5.2546 -0.6194 0.0128 -0.3650 0.0016 -0.5835 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0326 0.2869 0.1534 0.2909 0.1479 0.2797 0.0126 0.2856 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20272 3.28172 3.18500 -6.38772 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538031 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9194 -1.9317 5.2542 -0.6191 0.0124 -0.3744 0.0016 -0.5776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0324 0.2879 0.1538 0.2907 0.1486 0.2805 0.0126 0.2851 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18517 3.31061 3.21223 -6.39740 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537762 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7790 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9194 -1.9320 5.2547 -0.6194 0.0128 -0.3647 0.0016 -0.5849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0326 0.2875 0.1532 0.2906 0.1479 0.2796 0.0126 0.2857 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20527 -3.28068 3.18343 -6.38869 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538140 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9194 -1.9317 5.2544 -0.6191 0.0124 -0.3750 0.0016 -0.5821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0324 0.2877 0.1537 0.2906 0.1487 0.2805 0.0126 0.2853 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18716 -3.31015 3.21035 -6.39751 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568875 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6674 -0.7122 0.2285 -0.1037 0.0029 -1.1387 0.0007 -1.5152 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0299 0.2314 3.6245 0.2584 0.0111 0.3807 0.0027 0.3932 QXX QXY QYY QZZ UP TO R :VZZ007: -3.81007 0.07764 -3.80934 7.61941 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568983 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6676 -0.7119 0.2365 -0.1008 0.0029 -1.1298 0.0007 -1.5079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0297 0.2310 3.6167 0.2591 0.0111 0.3810 0.0027 0.3931 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82939 0.04526 -3.83767 7.66707 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568902 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6675 -0.7122 0.2309 -0.1027 0.0029 -1.1330 0.0007 -1.5101 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0299 0.2320 3.6221 0.2589 0.0111 0.3809 0.0027 0.3933 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80803 -0.04706 -3.81004 7.61807 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568964 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6674 -0.7120 0.2336 -0.1019 0.0029 -1.1355 0.0007 -1.5143 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0298 0.2311 3.6195 0.2587 0.0111 0.3807 0.0027 0.3929 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82880 -0.07858 -3.83744 7.66624 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697073 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0381 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6567 -0.8119 0.1408 -0.2527 0.0063 -1.6580 0.0017 -2.2929 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0378 0.2660 3.8103 0.2747 0.0318 0.4233 0.0080 0.3946 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12962 -8.36084 3.12908 -6.25870 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697096 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0381 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6567 -0.8120 0.1419 -0.2510 0.0063 -1.6583 0.0017 -2.2938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0378 0.2664 3.8092 0.2750 0.0318 0.4234 0.0080 0.3945 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12942 -8.36134 3.12883 -6.25825 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.016104 :SUM : SUM OF EIGENVALUES = -766.005426819 :XSUM : SUM OF EIGENVALUES = -766.572150925 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1237457685 Phidc= 93.8696591084 Eimp-TrlogGimp= -43.001462951 Tr(Sigma*G)/2-Phidc= -50.7459133399 = 17.5243764259 sum_i Sigma_oo(i)*n(i)/2= 43.364120042 *n/2= 44.1020708093 :EORB -29.8380493111 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.989089511 0.000000000 0.000000000 23.989089511 :1S 001: 1S -5586.651342403 Ry :2S 001: 2S -975.842848121 Ry :2PP001: 2P* -934.623333892 Ry :2P 001: 2P -814.978657843 Ry :3S 001: 3S -227.562195427 Ry :3PP001: 3P* -209.124524945 Ry :3P 001: 3P -182.925087181 Ry :3DD001: 3D* -152.196856588 Ry :3D 001: 3D -146.536139074 Ry :4S 001: 4S -47.857671261 Ry :4PP001: 4P* -40.081480305 Ry :4P 001: 4P -33.885009951 Ry :4DD001: 4D* -21.153482672 Ry :4D 001: 4D -20.003329222 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.076475690 0.000000000 0.000000000 -24.076475690 :1S 002: 1S -5586.651364025 Ry :2S 002: 2S -975.842870563 Ry :2PP002: 2P* -934.623356167 Ry :2P 002: 2P -814.978680225 Ry :3S 002: 3S -227.562217655 Ry :3PP002: 3P* -209.124547268 Ry :3P 002: 3P -182.925109260 Ry :3DD002: 3D* -152.196879009 Ry :3D 002: 3D -146.536161447 Ry :4S 002: 4S -47.857686457 Ry :4PP002: 4P* -40.081495372 Ry :4P 002: 4P -33.885023903 Ry :4DD002: 4D* -21.153496331 Ry :4D 002: 4D -20.003342536 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.463551969 0.000000000 0.000000000 94.463551969 :1S 003: 1S -1169.832097275 Ry :2S 003: 2S -157.442734735 Ry :2PP003: 2P* -143.181001121 Ry :2P 003: 2P -138.152990819 Ry :3S 003: 3S -23.441582232 Ry :3PP003: 3P* -18.262803592 Ry :3P 003: 3P -17.492040119 Ry :3DD003: 3D* -8.405196654 Ry :3D 003: 3D -8.270702404 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.781169729 0.000000000 0.000000000 86.781169729 :1S 004: 1S -1169.831816909 Ry :2S 004: 2S -157.442438365 Ry :2PP004: 2P* -143.180706275 Ry :2P 004: 2P -138.152695674 Ry :3S 004: 3S -23.441282315 Ry :3PP004: 3P* -18.262503516 Ry :3P 004: 3P -17.491739848 Ry :3DD004: 3D* -8.404895272 Ry :3D 004: 3D -8.270400952 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.705995964 0.000000000 0.000000000 94.705995964 :1S 005: 1S -1169.832105476 Ry :2S 005: 2S -157.442742497 Ry :2PP005: 2P* -143.181008940 Ry :2P 005: 2P -138.152998628 Ry :3S 005: 3S -23.441589850 Ry :3PP005: 3P* -18.262811209 Ry :3P 005: 3P -17.492047733 Ry :3DD005: 3D* -8.405204241 Ry :3D 005: 3D -8.270709989 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.642774512 0.000000000 0.000000000 86.642774512 :1S 006: 1S -1169.831819641 Ry :2S 006: 2S -157.442441821 Ry :2PP006: 2P* -143.180709598 Ry :2P 006: 2P -138.152699020 Ry :3S 006: 3S -23.441287237 Ry :3PP006: 3P* -18.262508423 Ry :3P 006: 3P -17.491744794 Ry :3DD006: 3D* -8.404900170 Ry :3D 006: 3D -8.270405864 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.759701607 0.000000000 0.000000000 265.759701607 :1S 007: 1S -36.591505747 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.589042884 0.000000000 0.000000000 266.589042884 :1S 008: 1S -36.591308449 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.787939596 0.000000000 0.000000000 265.787939596 :1S 009: 1S -36.591530449 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.567729535 0.000000000 0.000000000 266.567729535 :1S 010: 1S -36.591318617 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.642507095 -180.048006281 -180.061823858 -1.805946562 :1S 011: 1S -36.638233368 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.633500902 -180.056069127 -180.041030007 1.805343832 :1S 012: 1S -36.638236874 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.737085 0.000000 5496469.105888 5504166.842973 :RTO002: 2 7697.726005 0.000000 5496469.112337 5504166.838342 :RTO003: 3 163.938049 0.000000 72195.838588 72359.776638 :RTO004: 4 163.918268 0.000000 72195.839415 72359.757683 :RTO005: 5 163.938022 0.000000 72195.838606 72359.776628 :RTO006: 6 163.917876 0.000000 72195.839338 72359.757214 :RTO007: 7 15.118658 0.000000 304.084540 319.203198 :RTO008: 8 15.117642 0.000000 304.084642 319.202284 :RTO009: 9 15.118828 0.000000 304.084552 319.203381 :RTO010: 10 15.117444 0.000000 304.084633 319.202077 :RTO011: 11 14.964531 0.000000 304.065512 319.030043 :RTO012: 12 14.964619 0.000000 304.065515 319.030133 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2861491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2332368 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2332410 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376393 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378582 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5375892 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379675 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688754 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689828 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5689022 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689640 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970730 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970956 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01252 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2712223 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335540 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335523 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376549 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378840 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376531 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378868 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688789 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689604 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688709 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689549 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970871 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970850 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003281 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000183 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000175 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000561 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000638 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000230 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000246 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000348 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000204 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000343 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000183 :DIS : CHARGE DISTANCE ( 0.0003281 for atom 1 spin 1) 0.0000715 :BIG check (qbig,qrms,qtot) 0.109D-03 0.881D-04 0.715D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 19 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 3.359E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 1.438E-04 % Step History 1 4.8064E-02 9.5235E-01 3.7082E-01 1.0000E+00 2 5.2743E-02 1.0177E+00 3.3167E-01 1.0000E+00 3 5.4689E-02 1.3003E+00 2.6316E-01 1.0000E+00 4 4.8224E-02 5.9642E-01 1.3053E-01 1.0000E+00 5 5.5574E-02 7.8691E-01 2.2086E-01 1.0000E+00 6 6.7375E-02 3.4692E+00 2.0973E-01 1.0000E+00 7 5.4053E-02 1.7377E-01 5.4633E-02 1.0000E+00 8 5.8509E-02 1.7377E-01 3.1917E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 11 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.024051E-01 0.000000E+00 1.421109E-01 4.777245E+00 4.788145E+00 0.000000E+00 2 3.435015E-02 0.000000E+00 6.881400E-02 2.481889E+00 2.497880E+00 0.000000E+00 3 7.614927E-03 0.000000E+00 1.368663E-02 6.023313E-01 8.097153E-01 0.000000E+00 4 1.142237E-03 0.000000E+00 1.239990E-02 7.648554E-02 8.508947E-02 0.000000E+00 5 1.017552E-03 0.000000E+00 1.766489E-03 3.687651E-02 3.980657E-02 0.000000E+00 6 5.135845E-04 3.127906E-04 3.793460E-04 4.718638E-03 5.136438E-03 0.000000E+00 7 5.135845E-04 -3.127906E-04 2.353742E-03 1.137697E-02 1.238257E-02 0.000000E+00 8 2.513211E-04 0.000000E+00 6.297461E-03 9.077776E-03 9.653675E-03 0.000000E+00 :INFO : / 0.728D+01 0.236D+02 :INFO : Ratio Explained 1.152E-05 Expected diagonalization 6.4088E+00 2.1342E-02 :INFO : Singular value 4.788E+00 Weight 1.000E+00 Projections 9.029E-05 -5.148E-04 :INFO : Singular value 2.500E+00 Weight 9.999E-01 Projections -2.769E-04 6.361E-04 :INFO : Singular value 8.094E-01 Weight 9.993E-01 Projections 2.501E-04 2.980E-04 :INFO : Singular value 8.508E-02 Weight 9.408E-01 Projections -1.240E-04 1.020E-05 :INFO : Singular value 3.981E-02 Weight 7.767E-01 Projections 5.303E-04 7.410E-04 :INFO : Singular value 1.238E-02 Weight 2.518E-01 Projections 5.179E-04 9.464E-05 :INFO : Singular value 9.653E-03 Weight 1.698E-01 Projections 4.251E-04 -6.482E-05 :INFO : Singular value 5.135E-03 Weight 5.473E-02 Projections 6.708E-04 1.482E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 41.19 2.801E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 63.51 6.566E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.88 :INFO : Bounds 0.512D-01 0.200D+00 0.633D+00 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.10 RED 1.364 PRED 0.319 NEXT 0.237 COND 5.82E-01 :INFOA : Angle MSEC to MSR1 Full 35.75 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.702E-06 |PRATT|= 1.028E-03 ANGLE= 63.3 DEGREES :DIRQ : |MSR1|= 1.222E-05 |PRATT|= 1.216E-03 ANGLE= 47.2 DEGREES :DIR : |MSR1|= 1.277E-05 |PRATT|= 1.592E-03 ANGLE= 54.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.13E-02 GREED: 0.051 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2712360 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335522 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335504 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376546 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378835 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376520 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378894 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688787 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689603 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688717 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689557 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970864 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.29661946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.816 0.000 0.000 -6.816 partial forces :FOR002: 2.ATOM 6.826 0.000 0.000 6.826 partial forces :FOR003: 3.ATOM 2.851 0.000 0.000 2.851 partial forces :FOR004: 4.ATOM 2.534 0.000 0.000 2.534 partial forces :FOR005: 5.ATOM 2.827 0.000 0.000 2.827 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.183 0.000 0.000 -83.183 partial forces :FOR008: 8.ATOM 83.830 0.000 0.000 -83.830 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.805 0.000 0.000 -83.805 partial forces :FOR011: 11.ATOM 84.664 59.867 59.860 0.833 partial forces :FOR012: 12.ATOM 84.655 59.854 59.861 -0.823 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.816 partial forces :FCA002: 2.ATOM 0.000 0.000 6.826 partial forces :FCA003: 3.ATOM 0.000 0.000 2.851 partial forces :FCA004: 4.ATOM 0.000 0.000 2.534 partial forces :FCA005: 5.ATOM 0.000 0.000 2.827 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.183 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.830 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.805 partial forces :FCA011: 11.ATOM 59.867 59.860 0.833 partial forces :FCA012: 12.ATOM 59.854 59.861 -0.823 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.815796209 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.825761582 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.850972599 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.534400699 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.827387968 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547983136 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.183355523 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.830006634 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207552051 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.804624966 partial forces :FGL011: 11.ATOM 59.867222623 59.859914740 0.832749503 partial forces :FGL012: 12.ATOM 59.853942209 59.860554433 -0.823383109 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE101:101. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53507 *10**21 V / m**2 V20 TOT/SRF= 3.92749 -0.07046 V22 TOT/SRF= 0.00860 0.00004 V22M TOT/SRF= -0.00189 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25893 -0.00189 0.00000 -2.25873 0.00000 0.00000 -0.00189 -2.27614 0.00000 0.00000 -2.27634 0.00000 0.00000 0.00000 4.53507 0.00000 0.00000 4.53507 MAIN DIRECTIONS OF THE EFG 1.0000 0.1083 0.0000 -0.1083 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.2 :ETA001: ASYMM. ETA = 0.00388 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52190 *10**21 V / m**2 V20 TOT/SRF= 3.91608 -0.07050 V22 TOT/SRF= 0.00230 0.00002 V22M TOT/SRF= 0.00191 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25865 0.00191 0.00000 -2.25796 0.00000 0.00000 0.00191 -2.26325 0.00000 0.00000 -2.26394 0.00000 0.00000 0.00000 4.52190 0.00000 0.00000 4.52190 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3611 0.0000 0.3611 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 19.9 :ETA002: ASYMM. ETA = 0.00132 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55544 -0.03579 V22 TOT/SRF= 0.00851 0.00009 V22M TOT/SRF= 3.30286 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21594 3.30286 0.00000 6.51030 0.00000 0.00000 3.30286 3.19892 0.00000 0.00000 -0.09544 0.00000 0.00000 0.00000 -6.41487 0.00000 0.00000 -6.41487 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54362 *10**21 V / m**2 V20 TOT/SRF= -5.56343 -0.03583 V22 TOT/SRF= -0.01306 -0.00009 V22M TOT/SRF= 3.33155 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19899 3.33155 0.00000 -0.11953 0.00000 0.00000 3.33155 3.22511 0.00000 0.00000 6.54362 0.00000 0.00000 0.00000 -6.42410 0.00000 0.00000 -6.42410 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50903 *10**21 V / m**2 V20 TOT/SRF= -5.55562 -0.03580 V22 TOT/SRF= 0.01147 0.00009 V22M TOT/SRF= -3.30147 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21901 -3.30147 0.00000 6.50903 0.00000 0.00000 -3.30147 3.19607 0.00000 0.00000 -0.09395 0.00000 0.00000 0.00000 -6.41508 0.00000 0.00000 -6.41508 MAIN DIRECTIONS OF THE EFG 1.0000 0.9965 0.0000 -0.9965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54376 *10**21 V / m**2 V20 TOT/SRF= -5.56408 -0.03583 V22 TOT/SRF= -0.01224 -0.00007 V22M TOT/SRF= -3.33131 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20018 -3.33131 0.00000 -0.11891 0.00000 0.00000 -3.33131 3.22467 0.00000 0.00000 6.54376 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9963 0.0000 0.9963 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24775 *10**21 V / m**2 V20 TOT/SRF= 7.14276 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12406 0.07796 0.00000 -4.20183 0.00000 0.00000 0.07796 -4.12369 0.00000 0.00000 -4.04592 0.00000 0.00000 0.00000 8.24775 0.00000 0.00000 8.24775 MAIN DIRECTIONS OF THE EFG 1.0000 0.9976 0.0000 -0.9976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29614 *10**21 V / m**2 V20 TOT/SRF= 7.18467 0.51785 V22 TOT/SRF= 0.00397 -0.00008 V22M TOT/SRF= 0.04570 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14410 0.04570 0.00000 -4.10220 0.00000 0.00000 0.04570 -4.15204 0.00000 0.00000 -4.19395 0.00000 0.00000 0.00000 8.29614 0.00000 0.00000 8.29614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9169 0.0000 0.9169 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24716 *10**21 V / m**2 V20 TOT/SRF= 7.14225 0.51742 V22 TOT/SRF= 0.00138 0.00014 V22M TOT/SRF= -0.04747 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12220 -0.04747 0.00000 -4.07609 0.00000 0.00000 -0.04747 -4.12496 0.00000 0.00000 -4.17107 0.00000 0.00000 0.00000 8.24716 0.00000 0.00000 8.24716 MAIN DIRECTIONS OF THE EFG 1.0000 0.9714 0.0000 -0.9714 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29483 *10**21 V / m**2 V20 TOT/SRF= 7.18353 0.51785 V22 TOT/SRF= 0.00396 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14346 -0.07895 0.00000 -4.06836 0.00000 0.00000 -0.07895 -4.15137 0.00000 0.00000 -4.22646 0.00000 0.00000 0.00000 8.29483 0.00000 0.00000 8.29483 MAIN DIRECTIONS OF THE EFG 1.0000 0.9511 0.0000 -0.9511 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75641 *10**21 V / m**2 V20 TOT/SRF= -5.94850 -0.47972 V22 TOT/SRF= 0.00008 -0.00000 V22M TOT/SRF= -9.32200 -0.87275 V21 TOT/SRF= -0.07629 -0.00080 V21M TOT/SRF= -0.11414 -0.00142 3.43445 -9.32200 -0.07629 12.75641 0.00000 0.00000 -9.32200 3.43428 -0.11414 0.00000 -5.86949 0.00000 -0.07629 -0.11414 -6.86874 0.00000 0.00000 -6.88692 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55255E+00 :EFG012: EFG = 12.75649 *10**21 V / m**2 V20 TOT/SRF= -5.94794 -0.47971 V22 TOT/SRF= 0.00048 -0.00000 V22M TOT/SRF= -9.32239 -0.87276 V21 TOT/SRF= 0.07427 0.00076 V21M TOT/SRF= 0.11666 0.00146 3.43453 -9.32239 0.07427 12.75649 0.00000 0.00000 -9.32239 3.43357 0.11666 0.00000 -5.87009 0.00000 0.07427 0.11666 -6.86809 0.00000 0.00000 -6.88640 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.753410609 0.000000000 0.000000000 -30.753410609 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.962030559 0.000000000 0.000000000 30.962030559 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.627708638 0.000000000 0.000000000 -91.627708638 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.252108521 0.000000000 0.000000000 -84.252108521 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.858907012 0.000000000 0.000000000 -91.858907012 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.082004522 0.000000000 0.000000000 -84.082004522 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.943955724 0.000000000 0.000000000 -348.943955724 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.418600986 0.000000000 0.000000000 -350.418600986 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.998373429 0.000000000 0.000000000 -348.998373429 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.379053927 0.000000000 0.000000000 -350.379053927 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.305070163 239.915046205 239.920331783 2.633560382 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.292611365 239.912459088 239.905284026 -2.634918965 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254523E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254523E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254527E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254527E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534051E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534051E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540166E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540166E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534115E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534115E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540086E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540086E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8235041E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8235041E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212733E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212733E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235273E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235273E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212883E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212883E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444603E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444603E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444590E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444590E-02 :DEN : DENSITY INTEGRAL = -154607.59483523 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 149 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 153 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 153 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 173 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 167 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 171 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 198 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 192 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 193 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984484 -6.2984457 -6.2984455 -6.2984431 -6.2981474 :EIG00006: -6.2981473 -6.2981458 -6.2981458 -3.6852807 -3.6852689 :EIG00011: -3.6852670 -3.6852620 -3.6852532 -3.6852518 -3.6852347 :EIG00016: -3.6852316 -3.6851869 -3.6851844 -3.6851835 -3.6851809 :EIG00021: -3.6851731 -3.6851685 -3.6851665 -3.6851653 -3.6851239 :EIG00026: -3.6850889 -3.6850733 -3.6850702 -3.6850632 -3.6850480 :EIG00031: -3.6850467 -3.6850313 -3.6784786 -3.6784734 -3.6784703 :EIG00036: -3.6784592 -3.6784334 -3.6784251 -3.6784240 -3.6784217 :EIG00041: -3.6771333 -3.6771210 -3.6771166 -3.6771135 -3.6771112 :EIG00046: -3.6771067 -3.6771029 -3.6770993 -3.6770988 -3.6770963 :EIG00051: -3.6770924 -3.6770902 -3.6770849 -3.6770779 -3.6770753 :EIG00056: -3.6770734 -3.6681531 -3.6681529 -3.6681501 -3.6681429 :EIG00061: -3.6681389 -3.6681263 -3.6681075 -3.6680863 -3.1243992 :EIG00066: -3.1243954 -3.1243947 -3.1243892 -3.1243742 -3.1243697 :EIG00071: -3.1243636 -3.1243576 -3.1230654 -3.1230634 -3.1230356 :EIG00076: -3.1230344 -3.1230245 -3.1230174 -3.1230173 -3.1230069 :EIG00081: -3.1184688 -3.1184419 -3.1184357 -3.1184023 -3.1183778 :EIG00086: -3.1183776 -3.1183600 -3.1183598 -1.9415859 -1.9413339 :EIG00091: -1.9409170 -1.9405489 -1.9377514 -1.9373929 -1.9370300 :EIG00096: -1.9369029 -1.9367817 -1.9367679 -1.9367072 -1.9365766 :EIG00101: -1.9358717 -1.9358684 -1.9358655 -1.9358640 -0.8931889 :EIG00106: -0.8923893 -0.8912750 -0.8905036 -0.8340959 -0.8340922 :EIG00111: -0.8339977 -0.8339948 -0.8016286 -0.8015881 -0.8015689 :EIG00116: -0.8014595 -0.8005852 -0.8005688 -0.8004659 -0.8004639 :EIG00121: -0.7471476 -0.7459527 -0.7415846 -0.7413383 -0.7413310 :EIG00126: -0.7392422 -0.7392409 -0.7339966 -0.7250807 -0.7229405 :EIG00131: -0.7229383 -0.7220324 -0.7205068 -0.7205057 -0.7196701 :EIG00136: -0.7195522 -0.6442101 -0.6442086 -0.6416863 -0.6416668 :EIG00141: -0.6372531 -0.6372154 -0.6322349 -0.6322205 -0.6277980 :EIG00146: -0.6277932 -0.6258214 -0.6258203 -0.6236681 -0.6236544 :EIG00151: -0.6223648 -0.6223210 -0.6200619 -0.6199444 -0.6176860 :EIG00156: -0.6174916 -0.6144558 -0.6142019 -0.6141064 -0.6119085 :EIG00161: -0.6090626 -0.6078732 -0.6042429 -0.6023629 -0.6017113 :EIG00166: -0.6014041 -0.6013440 -0.6011114 -0.6002950 -0.5980831 :EIG00171: -0.5979860 -0.5969846 -0.5964682 -0.5960800 -0.5960590 :EIG00176: -0.5947879 -0.5920158 -0.5919830 -0.5896720 -0.5896261 :EIG00181: -0.5799878 -0.5748091 -0.5740367 -0.5731639 -0.0333170 :EIG00186: -0.0333089 -0.0333075 -0.0332811 -0.0286480 -0.0286354 :EIG00191: -0.0286267 -0.0286218 0.0583954 0.0584024 0.0597153 :EIG00196: 0.0597157 0.1404243 0.1404436 0.1413014 0.1413655 :EIG00201: 0.1431655 0.1432203 0.1442020 0.1442126 0.1613227 :EIG00206: 0.1617597 0.1638468 0.1663414 0.1693389 0.1693404 :EIG00211: 0.1727004 0.1727007 0.1871958 0.1873962 0.1879500 :EIG00216: 0.1885503 0.1917645 0.1921152 0.1926135 0.1929911 :EIG00221: 0.2249209 0.2340686 0.2448111 0.2496254 0.2687180 :EIG00226: 0.2687955 0.2692723 0.2693072 0.2697307 0.2701794 :EIG00231: 0.2706989 0.2724190 0.3100163 0.3103165 0.3173826 :EIG00236: 0.3184658 0.3318091 0.3318612 0.3333541 0.3341434 :EIG00241: 0.3355977 0.3356920 0.3365073 0.3378087 0.3378876 :EIG00246: 0.3385363 0.3394149 0.3436098 0.3445686 0.3461161 :EIG00251: 0.3468753 0.3474542 0.3539496 0.3600970 0.3602230 :EIG00256: 0.3630723 0.3643182 0.3685910 0.3718432 0.3723167 :EIG00261: 0.3734612 0.3756360 0.3794734 0.3814646 0.3816047 :EIG00266: 0.3844522 0.3861483 0.3906832 0.3927520 0.3935338 :EIG00271: 0.3953798 0.3958034 0.3961233 0.3977657 0.3989686 :EIG00276: 0.3994471 0.3996337 0.3998016 0.4021466 0.4027118 :EIG00281: 0.4081893 0.4082902 0.4148020 0.4148159 0.4812168 :EIG00286: 0.4812518 0.4874239 0.4876075 0.4960381 0.4962357 :EIG00291: 0.5010864 0.5012842 0.5017591 0.5017745 0.5021719 :EIG00296: 0.5022403 0.5774054 0.5776987 0.5780620 0.5784531 :EIG00301: 0.5793003 0.5801948 0.5803619 0.5805409 0.6606179 :EIG00306: 0.6606324 0.6614200 0.6615505 0.6855960 0.6904280 :EIG00311: 0.6931770 0.6933430 0.7647656 0.7679554 0.7720283 :EIG00316: 0.7778174 0.7834839 0.7836826 0.7874659 0.7901622 :EIG00321: 0.7908749 0.7971461 0.8000701 0.8155268 0.8407455 :EIG00326: 0.8407791 0.8561707 0.8562333 0.8808896 0.8809624 :EIG00331: 0.8843808 0.8969178 0.9019296 0.9027056 0.9042117 :EIG00336: 0.9127611 0.9202484 0.9229272 0.9404326 0.9582840 :EIG00341: 0.9674196 0.9675805 0.9675956 0.9677936 0.9693759 :EIG00346: 0.9695714 0.9700422 0.9705073 0.9852647 1.0017437 :EIG00351: 1.0031767 1.0046683 1.0060744 1.0065272 1.0159637 :EIG00356: 1.0165666 1.0170455 1.0170709 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275846 1.0306411 1.0321957 :EIG00366: 1.0398944 1.0470371 1.0534116 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921087 1.1004723 1.1099161 :EIG00376: 1.1156495 1.1237266 1.1249737 1.1419224 1.1463122 :EIG00381: 1.1463730 1.1486980 1.1494052 1.1519414 1.1596140 :EIG00386: 1.1716780 1.1722438 1.1742391 1.1750682 1.1755547 :EIG00391: 1.1766488 1.1769398 1.1776101 1.1785899 1.1788257 :EIG00396: 1.1806076 1.1892179 1.1894063 1.1900298 1.1929700 :EIG00401: 1.1930102 1.1933957 1.1937951 1.1946782 1.2014056 :EIG00406: 1.2080554 1.2136307 1.2160303 1.2441305 1.2448545 :EIG00411: 1.2769015 1.2790450 1.2817688 1.2853730 1.2874004 :EIG00416: 1.2956482 1.2985681 1.3107008 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385178 1.3407836 1.3417333 1.3446652 :EIG00426: 1.3592801 1.3603445 1.3905414 1.4081771 1.4082328 :EIG00431: 1.4083404 1.4083452 1.4231612 1.4232799 1.4416143 :EIG00436: 1.4432730 1.4617345 1.4654174 1.4661016 1.4715768 :EIG00441: 1.4720392 1.4734902 1.4875443 1.4931533 1.4951303 :EIG00446: 1.4979938 1.4997817 1.5147353 1.5293019 1.5357712 :EIG00451: 1.5384426 1.5442122 1.5583238 1.5607394 1.5622451 :EIG00456: 1.5630294 1.5632120 1.5677027 1.5692609 1.5699753 :EIG00461: 1.5726796 1.5732945 1.5751043 1.5752092 1.5948408 :EIG00466: 1.5969395 1.6148309 1.6198066 1.6238502 1.6362287 :EIG00471: 1.6505707 1.6509103 1.6606217 1.6711899 1.6771352 :EIG00476: 1.6826633 1.6831770 1.6860839 1.6877805 1.7015996 :EIG00481: 1.7133804 1.7190939 1.7274702 1.7491781 1.7717104 :EIG00486: 1.7745238 1.8005957 1.8008869 1.8044254 1.8056192 :EIG00491: 1.8213620 1.8229415 1.8286192 1.8318783 1.8320340 :EIG00496: 1.8515394 1.8568162 1.8579727 1.8690396 1.8794949 :EIG00501: 1.8950684 1.9016390 1.9023796 1.9076952 1.9112168 :EIG00506: 1.9114468 1.9257790 1.9407360 1.9440973 1.9470051 :EIG00511: 1.9487442 1.9499832 1.9606619 1.9617352 1.9725518 :EIG00516: 1.9787576 1.9801229 1.9824908 1.9866893 1.9964405 :EIG00521: 2.0051104 2.0113796 2.0120328 2.0122305 2.0187626 :EIG00526: 2.0189831 2.0231435 2.0277017 2.0297099 2.0308406 :EIG00531: 2.0336389 2.0361319 2.0399898 2.0410360 2.0412012 :EIG00536: 2.0442995 2.0476738 2.0506261 2.0555031 2.0589165 :EIG00541: 2.0606336 2.0697572 2.0775048 2.0783787 2.0852425 :EIG00546: 2.0868186 2.0899039 2.0931708 2.0973735 2.0993031 :EIG00551: 2.1021391 2.1032074 2.1035799 2.1106834 2.1111701 :EIG00556: 2.1148825 2.1155806 2.1164076 2.1165692 2.1265015 :EIG00561: 2.1276942 2.1292696 2.1299267 2.1414372 2.1426960 :EIG00566: 2.1448559 2.1486838 2.1554530 2.1646423 2.1708495 :EIG00571: 2.1737104 2.1817065 2.1956788 2.1972357 2.2056454 :EIG00576: 2.2271996 2.2536515 2.2556468 2.2621885 2.2649457 :EIG00581: 2.2652230 2.2715576 2.2730252 2.2765436 2.2785086 :EIG00586: 2.2786854 2.2797163 2.2951269 2.2960663 2.2981219 :EIG00591: 2.2982660 2.3056892 2.3073657 2.3120468 2.3130777 :EIG00596: 2.3167563 2.3172440 2.3178633 2.3322188 2.3348104 :EIG00601: 2.3431154 2.3484461 2.3493513 2.3508346 2.3570722 :EIG00606: 2.3577006 2.3592366 2.3614929 2.3617298 2.3631055 :EIG00611: 2.3684989 2.3732382 2.3798246 2.3812825 2.3886453 :EIG00616: 2.3923429 2.3996200 2.3997771 2.4005983 2.4025616 :EIG00621: 2.4066484 2.4125242 2.4135099 2.4152638 2.4171931 :EIG00626: 2.4186601 2.4233363 2.4234353 2.4367454 2.4367649 :EIG00631: 2.4403736 2.4419819 2.4460385 2.4468423 2.4599240 :EIG00636: 2.4629457 2.4639001 2.4642555 2.4729479 2.4754662 :EIG00641: 2.4770099 2.4796628 2.4816430 2.4861022 2.4889152 :EIG00646: 2.4889922 2.4957811 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984484 -6.2984484 -6.2984457 -6.2984457 -6.2984455 -6.2984455 -6.2984431 -6.2984431 -6.2981474 -6.2981474 -6.2981473 -6.2981473 -6.2981458 -6.2981458 -6.2981458 -6.2981458 -3.8134816 -3.8134816 -3.8134559 -3.8134559 -3.8134436 -3.8134436 -3.8134162 -3.8134162 -3.8134157 -3.8134156 -3.8134068 -3.8134068 -3.8134030 -3.8134030 -3.8133975 -3.8133975 -3.8133105 -3.8133105 -3.8133053 -3.8133053 -3.8132958 -3.8132958 -3.8132882 -3.8132882 -3.8132350 -3.8132350 -3.8132298 -3.8132298 -3.8132289 -3.8132289 -3.8132279 -3.8132279 -3.8044753 -3.8044753 -3.8044628 -3.8044628 -3.8044576 -3.8044576 -3.8044496 -3.8044495 -3.8044468 -3.8044468 -3.8044445 -3.8044445 -3.8044417 -3.8044417 -3.8044263 -3.8044263 -3.7062416 -3.7062415 -3.7060835 -3.7060834 -3.7059621 -3.7059621 -3.7059395 -3.7059394 -3.7052185 -3.7052185 -3.7050959 -3.7050959 -3.7050941 -3.7050941 -3.7049309 -3.7049309 -3.5868057 -3.5868057 -3.5867848 -3.5867848 -3.5867701 -3.5867701 -3.5867501 -3.5867501 -3.5867183 -3.5867183 -3.5867086 -3.5867086 -3.5867060 -3.5867060 -3.5867024 -3.5867024 -3.5827047 -3.5827046 -3.5826902 -3.5826902 -3.5826875 -3.5826875 -3.5826555 -3.5826555 -3.5826399 -3.5826399 -3.5826322 -3.5826322 -3.5826306 -3.5826306 -3.5826285 -3.5826285 -3.5815406 -3.5815406 -3.5815322 -3.5815322 -3.5815218 -3.5815218 -3.5815194 -3.5815194 -3.5814964 -3.5814963 -3.5814848 -3.5814848 -3.5814827 -3.5814827 -3.5814768 -3.5814768 -3.5739742 -3.5739742 -3.5739626 -3.5739626 -3.5739580 -3.5739580 -3.5739522 -3.5739522 -3.5739486 -3.5739486 -3.5739452 -3.5739452 -3.5739390 -3.5739390 -3.5739181 -3.5739181 -2.8440759 -2.8440759 -2.8440197 -2.8440197 -2.8439877 -2.8439877 -2.8439283 -2.8439283 -2.8414969 -2.8414969 -2.8414547 -2.8414547 -2.8414457 -2.8414457 -2.8414344 -2.8414344 -2.8387091 -2.8387091 -2.8386486 -2.8386486 -2.8386140 -2.8386139 -2.8386006 -2.8386006 -2.8383607 -2.8383607 -2.8383499 -2.8383498 -2.8383167 -2.8383167 -2.8383026 -2.8383025 -1.9415857 -1.9415857 -1.9413326 -1.9413326 -1.9409139 -1.9409139 -1.9405438 -1.9405438 -1.9377509 -1.9377509 -1.9373908 -1.9373908 -1.9370272 -1.9370272 -1.9369013 -1.9369013 -1.9367816 -1.9367816 -1.9367677 -1.9367677 -1.9367062 -1.9367062 -1.9365735 -1.9365735 -1.9358717 -1.9358717 -1.9358684 -1.9358684 -1.9358655 -1.9358655 -1.9358640 -1.9358640 -0.8936231 -0.8936231 -0.8928247 -0.8928247 -0.8917157 -0.8917157 -0.8909511 -0.8909511 -0.8347694 -0.8347694 -0.8347665 -0.8347665 -0.8346663 -0.8346663 -0.8346648 -0.8346648 -0.8044201 -0.8044201 -0.8044047 -0.8044047 -0.8043633 -0.8043633 -0.8043211 -0.8043211 -0.7981007 -0.7981007 -0.7980703 -0.7980703 -0.7980564 -0.7980564 -0.7980430 -0.7980430 -0.7487164 -0.7487164 -0.7477082 -0.7477082 -0.7434975 -0.7434975 -0.7423182 -0.7423182 -0.7423116 -0.7423116 -0.7403294 -0.7403294 -0.7403114 -0.7403113 -0.7360578 -0.7360578 -0.7259947 -0.7259947 -0.7245924 -0.7245924 -0.7245799 -0.7245799 -0.7238138 -0.7238138 -0.7225074 -0.7225074 -0.7224665 -0.7224665 -0.7207737 -0.7207737 -0.7205631 -0.7205631 -0.6760850 -0.6760850 -0.6760804 -0.6760804 -0.6743454 -0.6743454 -0.6742920 -0.6742920 -0.6640008 -0.6640008 -0.6636393 -0.6636393 -0.6628793 -0.6628793 -0.6615417 -0.6615417 -0.6594318 -0.6594318 -0.6589925 -0.6589925 -0.6573405 -0.6573405 -0.6569186 -0.6569186 -0.6552326 -0.6552326 -0.6551352 -0.6551352 -0.6546182 -0.6546182 -0.6544660 -0.6544660 -0.6110514 -0.6110514 -0.6110481 -0.6110481 -0.6109164 -0.6109164 -0.6109140 -0.6109140 -0.5946733 -0.5946733 -0.5945427 -0.5945427 -0.5940237 -0.5940237 -0.5936227 -0.5936227 -0.5924823 -0.5924823 -0.5917526 -0.5917526 -0.5916121 -0.5916121 -0.5902601 -0.5902601 -0.5852592 -0.5852592 -0.5847235 -0.5847235 -0.5845043 -0.5845043 -0.5835807 -0.5835807 -0.5823645 -0.5823645 -0.5814369 -0.5814369 -0.5796355 -0.5796355 -0.5786340 -0.5786340 -0.5780000 -0.5780000 -0.5774488 -0.5774487 -0.5759081 -0.5759081 -0.5751561 -0.5751561 -0.5725189 -0.5725189 -0.5724427 -0.5724427 -0.5716968 -0.5716968 -0.5715995 -0.5715995 -0.5646740 -0.5646740 -0.5593536 -0.5593536 -0.5573903 -0.5573903 -0.5572764 -0.5572764 -0.0346072 -0.0346072 -0.0345985 -0.0345985 -0.0345975 -0.0345975 -0.0345752 -0.0345752 -0.0313198 -0.0313198 -0.0313094 -0.0313094 -0.0312988 -0.0312988 -0.0312973 -0.0312973 0.0589395 0.0589395 0.0589472 0.0589472 0.0603140 0.0603140 0.0603156 0.0603156 0.1326895 0.1326896 0.1326909 0.1326909 0.1329555 0.1329555 0.1329733 0.1329733 0.1462101 0.1462101 0.1462694 0.1462694 0.1464310 0.1464310 0.1464869 0.1464869 0.1579823 0.1579823 0.1583024 0.1583024 0.1600751 0.1600751 0.1621923 0.1621923 0.1725505 0.1725505 0.1727976 0.1727976 0.1734253 0.1734253 0.1739072 0.1739072 0.1748358 0.1748358 0.1755220 0.1755220 0.1757944 0.1757944 0.1758276 0.1758276 0.2055883 0.2055883 0.2059069 0.2059069 0.2064644 0.2064644 0.2069572 0.2069572 0.2285073 0.2285073 0.2366065 0.2366065 0.2455110 0.2455110 0.2490475 0.2490475 0.2603241 0.2603241 0.2607646 0.2607646 0.2628708 0.2628708 0.2650158 0.2650158 0.2730980 0.2730981 0.2733877 0.2733877 0.2740550 0.2740550 0.2743270 0.2743270 0.3098330 0.3098330 0.3101648 0.3101648 0.3169319 0.3169319 0.3180874 0.3180874 0.3312847 0.3312847 0.3317391 0.3317391 0.3333533 0.3333534 0.3338526 0.3338526 0.3338775 0.3338775 0.3344291 0.3344291 0.3357335 0.3357336 0.3369847 0.3369848 0.3387967 0.3387968 0.3394521 0.3394521 0.3401329 0.3401330 0.3442270 0.3442270 0.3447741 0.3447741 0.3455760 0.3455760 0.3465369 0.3465369 0.3474718 0.3474718 0.3542185 0.3542185 0.3583268 0.3583268 0.3586587 0.3586587 0.3615505 0.3615505 0.3626498 0.3626498 0.3691031 0.3691031 0.3719814 0.3719814 0.3723809 0.3723809 0.3734402 0.3734402 0.3756760 0.3756760 0.3779399 0.3779399 0.3799331 0.3799331 0.3807502 0.3807502 0.3842417 0.3842417 0.3846914 0.3846914 0.3906134 0.3906135 0.3920699 0.3920699 0.3925361 0.3925361 0.3946978 0.3946978 0.3949710 0.3949710 0.3969579 0.3969579 0.3970366 0.3970366 0.3989520 0.3989520 0.3999155 0.3999155 0.4001415 0.4001415 0.4009941 0.4009941 0.4021323 0.4021323 0.4037351 0.4037351 0.4081589 0.4081589 0.4083350 0.4083350 0.4147615 0.4147615 0.4148745 0.4148745 0.4707139 0.4707139 0.4771148 0.4771148 0.4848053 0.4848053 0.4885544 0.4885544 0.4903330 0.4903330 0.4939263 0.4939263 0.4985196 0.4985196 0.5007002 0.5007002 0.5085513 0.5085513 0.5094175 0.5094175 0.5125426 0.5125426 0.5159845 0.5159845 0.5613781 0.5613781 0.5619983 0.5619983 0.5625915 0.5625915 0.5627821 0.5627821 0.5922735 0.5922735 0.5929359 0.5929359 0.5934614 0.5934614 0.5935278 0.5935278 0.6645367 0.6645367 0.6645822 0.6645822 0.6653194 0.6653194 0.6653406 0.6653406 0.6900489 0.6900489 0.6951948 0.6951948 0.6982268 0.6982268 0.6985281 0.6985281 0.7647695 0.7647695 0.7683230 0.7683230 0.7720466 0.7720466 0.7779818 0.7779818 0.7839760 0.7839760 0.7864776 0.7864776 0.7918235 0.7918235 0.7945427 0.7945427 0.7949977 0.7949977 0.7972057 0.7972057 0.8014905 0.8014905 0.8155718 0.8155718 0.8408031 0.8408031 0.8408534 0.8408534 0.8563042 0.8563042 0.8563809 0.8563809 0.8810611 0.8810611 0.8811531 0.8811531 0.8843718 0.8843718 0.8968500 0.8968500 0.9021298 0.9021298 0.9029173 0.9029173 0.9042189 0.9042189 0.9127312 0.9127312 0.9202574 0.9202574 0.9229124 0.9229124 0.9404446 0.9404446 0.9583026 0.9583026 0.9673982 0.9673982 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732416 0.9732416 0.9734721 0.9734721 0.9739572 0.9739572 0.9744133 0.9744133 0.9852827 0.9852827 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059155 1.0059155 1.0064992 1.0064992 1.0159052 1.0159052 1.0160255 1.0160255 1.0173408 1.0173408 1.0182416 1.0182416 1.0221743 1.0221743 1.0223473 1.0223473 1.0225882 1.0225882 1.0226540 1.0226540 1.0277264 1.0277264 1.0307244 1.0307244 1.0324190 1.0324190 1.0401027 1.0401027 1.0473283 1.0473283 1.0535711 1.0535711 1.0563148 1.0563148 1.0564882 1.0564882 1.0772435 1.0772436 1.0779071 1.0779071 1.0921000 1.0921000 1.1004644 1.1004644 1.1098837 1.1098837 1.1155692 1.1155692 1.1228952 1.1228952 1.1257714 1.1257714 1.1420461 1.1420461 1.1461003 1.1461003 1.1462477 1.1462477 1.1488800 1.1488800 1.1496308 1.1496308 1.1523896 1.1523896 1.1598409 1.1598409 1.1717190 1.1717190 1.1722186 1.1722186 1.1742973 1.1742973 1.1747567 1.1747567 1.1757904 1.1757904 1.1768094 1.1768094 1.1768474 1.1768474 1.1777533 1.1777533 1.1787443 1.1787443 1.1789251 1.1789251 1.1806572 1.1806572 1.1890447 1.1890447 1.1893708 1.1893708 1.1900389 1.1900389 1.1927852 1.1927852 1.1931391 1.1931391 1.1934371 1.1934371 1.1938564 1.1938564 1.1948871 1.1948871 1.2014062 1.2014062 1.2083370 1.2083370 1.2134919 1.2134919 1.2163822 1.2163822 1.2440761 1.2440761 1.2449894 1.2449894 1.2768953 1.2768953 1.2790542 1.2790542 1.2817479 1.2817479 1.2853846 1.2853846 1.2873733 1.2873733 1.2956680 1.2956680 1.2985899 1.2985899 1.3107150 1.3107150 1.3244635 1.3244635 1.3273761 1.3273761 1.3351803 1.3351803 1.3384870 1.3384870 1.3408080 1.3408080 1.3417540 1.3417541 1.3446842 1.3446842 1.3592592 1.3592592 1.3603447 1.3603447 1.3905577 1.3905577 1.4082218 1.4082218 1.4082347 1.4082347 1.4083783 1.4083783 1.4083953 1.4083953 1.4222001 1.4222001 1.4222954 1.4222954 1.4401045 1.4401045 1.4426329 1.4426329 1.4603815 1.4603815 1.4656072 1.4656072 1.4665594 1.4665594 1.4699830 1.4699830 1.4713432 1.4713432 1.4721224 1.4721224 1.4825746 1.4825747 1.4877697 1.4877697 1.4938594 1.4938594 1.4948274 1.4948274 1.4968155 1.4968155 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233341 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.044014.0399 1.0272 1.0271 1.0246 0.6742 1.2464 0.7313 1.2702 1.2704 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0233 -6.1981 5.8347 -3.1141 0.3229 -0.2523 13.9992 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1444 0.2056 0.1392 0.2216 4.7211 0.4194 0.0407 0.2561 QXX QXY QYY QZZ UP TO R :VZZ001: -2.30609 -0.00197 -2.31991 4.62601 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233340 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044014.0399 1.0272 1.0271 1.0246 0.6742 1.2464 0.7313 1.2702 1.2704 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0236 -6.1971 5.8347 -3.1141 0.3234 -0.2519 13.9992 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1440 0.2055 0.1391 0.2220 4.7207 0.4195 0.0407 0.2561 QXX QXY QYY QZZ UP TO R :VZZ002: -2.30970 0.00198 -2.31768 4.62737 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537840 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9188 -1.9327 5.2542 -0.6194 0.0109 -0.4234 0.0015 -0.6090 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0332 0.2928 0.1539 0.2930 0.1498 0.2834 0.0127 0.2875 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20276 3.28171 3.18505 -6.38781 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538063 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9187 -1.9324 5.2543 -0.6191 0.0108 -0.4257 0.0016 -0.6053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0331 0.2932 0.1538 0.2922 0.1503 0.2837 0.0127 0.2868 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18525 3.31066 3.21227 -6.39752 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537899 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9188 -1.9327 5.2543 -0.6194 0.0109 -0.4238 0.0015 -0.6113 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0332 0.2932 0.1538 0.2928 0.1498 0.2833 0.0127 0.2871 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20520 -3.28062 3.18338 -6.38858 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538087 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9187 -1.9324 5.2543 -0.6191 0.0108 -0.4272 0.0015 -0.6097 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0331 0.2932 0.1538 0.2920 0.1503 0.2837 0.0127 0.2867 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18724 -3.31024 3.21040 -6.39763 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568872 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6671 -0.7123 0.1667 -0.1310 0.0032 -1.0445 0.0008 -1.3782 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0303 0.2326 3.6863 0.2616 0.0109 0.3721 0.0026 0.3842 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80952 0.07765 -3.80893 7.61845 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568975 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6672 -0.7120 0.1708 -0.1283 0.0032 -1.0402 0.0008 -1.3746 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0301 0.2316 3.6824 0.2620 0.0109 0.3724 0.0026 0.3843 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82901 0.04527 -3.83713 7.66613 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568875 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6671 -0.7123 0.1671 -0.1306 0.0032 -1.0419 0.0008 -1.3753 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0302 0.2332 3.6859 0.2619 0.0109 0.3724 0.0026 0.3845 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80755 -0.04707 -3.80972 7.61727 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568966 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6671 -0.7121 0.1682 -0.1301 0.0032 -1.0440 0.0008 -1.3779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0302 0.2319 3.6849 0.2615 0.0109 0.3721 0.0026 0.3840 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82851 -0.07859 -3.83696 7.66548 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697050 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6566 -0.8120 0.1502 -0.2389 0.0068 -1.5223 0.0019 -2.0857 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0378 0.2660 3.8009 0.2762 0.0312 0.4229 0.0078 0.3925 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12920 -8.36063 3.12865 -6.25785 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697067 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9511 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6566 -0.8120 0.1517 -0.2368 0.0068 -1.5228 0.0019 -2.0836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0378 0.2668 3.7994 0.2769 0.0312 0.4231 0.0078 0.3927 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12898 -8.36113 3.12840 -6.25738 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.015619 :SUM : SUM OF EIGENVALUES = -766.006670126 :XSUM : SUM OF EIGENVALUES = -766.589259921 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1294168292 Phidc= 93.8423825153 Eimp-TrlogGimp= -42.9440234193 Tr(Sigma*G)/2-Phidc= -50.7129656861 = 17.5252995409 sum_i Sigma_oo(i)*n(i)/2= 43.3699995836 *n/2= 44.0915781023 :EORB -29.8186764463 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.958688772 0.000000000 0.000000000 23.958688772 :1S 001: 1S -5586.651349492 Ry :2S 001: 2S -975.842855017 Ry :2PP001: 2P* -934.623340840 Ry :2P 001: 2P -814.978664757 Ry :3S 001: 3S -227.562201701 Ry :3PP001: 3P* -209.124531275 Ry :3P 001: 3P -182.925093416 Ry :3DD001: 3D* -152.196862976 Ry :3D 001: 3D -146.536145434 Ry :4S 001: 4S -47.857675968 Ry :4PP001: 4P* -40.081484995 Ry :4P 001: 4P -33.885014441 Ry :4DD001: 4D* -21.153487118 Ry :4D 001: 4D -20.003333606 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.113203858 0.000000000 0.000000000 -24.113203858 :1S 002: 1S -5586.651370036 Ry :2S 002: 2S -975.842876385 Ry :2PP002: 2P* -934.623362039 Ry :2P 002: 2P -814.978686064 Ry :3S 002: 3S -227.562222945 Ry :3PP002: 3P* -209.124552603 Ry :3P 002: 3P -182.925114521 Ry :3DD002: 3D* -152.196884392 Ry :3D 002: 3D -146.536166808 Ry :4S 002: 4S -47.857690589 Ry :4PP002: 4P* -40.081499492 Ry :4P 002: 4P -33.885027878 Ry :4DD002: 4D* -21.153500273 Ry :4D 002: 4D -20.003346434 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.475406917 0.000000000 0.000000000 94.475406917 :1S 003: 1S -1169.832099250 Ry :2S 003: 2S -157.442736650 Ry :2PP003: 2P* -143.181003047 Ry :2P 003: 2P -138.152992743 Ry :3S 003: 3S -23.441584047 Ry :3PP003: 3P* -18.262805407 Ry :3P 003: 3P -17.492041932 Ry :3DD003: 3D* -8.405198469 Ry :3D 003: 3D -8.270704218 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.785290583 0.000000000 0.000000000 86.785290583 :1S 004: 1S -1169.831819029 Ry :2S 004: 2S -157.442440446 Ry :2PP004: 2P* -143.180708362 Ry :2P 004: 2P -138.152697760 Ry :3S 004: 3S -23.441284350 Ry :3PP004: 3P* -18.262505550 Ry :3P 004: 3P -17.491741881 Ry :3DD004: 3D* -8.404897305 Ry :3D 004: 3D -8.270402984 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.691419239 0.000000000 0.000000000 94.691419239 :1S 005: 1S -1169.832105612 Ry :2S 005: 2S -157.442742496 Ry :2PP005: 2P* -143.181008961 Ry :2P 005: 2P -138.152998645 Ry :3S 005: 3S -23.441589637 Ry :3PP005: 3P* -18.262810998 Ry :3P 005: 3P -17.492047515 Ry :3DD005: 3D* -8.405204026 Ry :3D 005: 3D -8.270709772 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.633713598 0.000000000 0.000000000 86.633713598 :1S 006: 1S -1169.831813863 Ry :2S 006: 2S -157.442436294 Ry :2PP006: 2P* -143.180704030 Ry :2P 006: 2P -138.152693459 Ry :3S 006: 3S -23.441282115 Ry :3PP006: 3P* -18.262503300 Ry :3P 006: 3P -17.491739682 Ry :3DD006: 3D* -8.404895054 Ry :3D 006: 3D -8.270400752 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.760027909 0.000000000 0.000000000 265.760027909 :1S 007: 1S -36.591507925 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.589083482 0.000000000 0.000000000 266.589083482 :1S 008: 1S -36.591310435 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.788509594 0.000000000 0.000000000 265.788509594 :1S 009: 1S -36.591527253 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.569103158 0.000000000 0.000000000 266.569103158 :1S 010: 1S -36.591314895 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.642442151 -180.048094403 -180.061656256 -1.804713987 :1S 011: 1S -36.638235488 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634886844 -180.056910792 -180.042133921 1.806789287 :1S 012: 1S -36.638237705 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.727326 0.000000 5496469.107661 5504166.834986 :RTO002: 2 7697.716367 0.000000 5496469.113702 5504166.830069 :RTO003: 3 163.937945 0.000000 72195.838594 72359.776539 :RTO004: 4 163.918142 0.000000 72195.839418 72359.757560 :RTO005: 5 163.937994 0.000000 72195.838619 72359.776613 :RTO006: 6 163.917867 0.000000 72195.839314 72359.757182 :RTO007: 7 15.118737 0.000000 304.084540 319.203278 :RTO008: 8 15.117713 0.000000 304.084642 319.202355 :RTO009: 9 15.118728 0.000000 304.084552 319.203280 :RTO010: 10 15.117710 0.000000 304.084632 319.202342 :RTO011: 11 14.964610 0.000000 304.065513 319.030123 :RTO012: 12 14.964667 0.000000 304.065515 319.030182 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2855956 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2333271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2333267 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376672 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378905 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5377260 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379136 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688724 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689747 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688755 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689659 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970496 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01269 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2712360 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335522 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335504 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376546 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378835 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376520 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378894 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688787 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689603 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688717 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689557 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970864 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001922 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000071 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000136 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000537 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000174 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000211 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000177 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000074 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000114 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000520 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000353 :DIS : CHARGE DISTANCE ( 0.0003019 for atom 1 spin 1) 0.0000584 :BIG check (qbig,qrms,qtot) 0.101D-03 0.708D-04 0.584D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 20 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 2.967E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 1.018E-04 % Step History 1 5.2743E-02 1.0177E+00 3.3167E-01 1.0000E+00 2 5.4689E-02 1.3003E+00 2.6316E-01 1.0000E+00 3 4.8224E-02 5.9642E-01 1.3053E-01 1.0000E+00 4 5.5574E-02 7.8691E-01 2.2086E-01 1.0000E+00 5 6.7375E-02 3.4692E+00 2.0973E-01 1.0000E+00 6 5.4053E-02 1.7377E-01 5.4633E-02 1.0000E+00 7 5.8509E-02 1.3638E+00 3.1917E-01 1.0000E+00 8 5.1150E-02 1.3638E+00 2.3696E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 12 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.352203E-01 0.000000E+00 1.051494E-01 4.896555E+00 4.916496E+00 0.000000E+00 2 2.154785E-02 0.000000E+00 2.005046E-02 1.824745E+00 1.825104E+00 0.000000E+00 3 5.027014E-03 0.000000E+00 2.342031E-02 1.078969E+00 1.207674E+00 0.000000E+00 4 2.039962E-03 7.449943E-04 5.951346E-03 1.008136E-01 1.030707E-01 0.000000E+00 5 2.039962E-03 -7.449943E-04 1.864429E-03 6.630812E-02 7.996701E-02 0.000000E+00 6 4.983289E-04 1.198564E-04 3.369798E-03 5.997408E-03 6.358827E-03 0.000000E+00 7 4.983289E-04 -1.198564E-04 3.238741E-03 1.508422E-02 1.611124E-02 0.000000E+00 8 1.144234E-04 0.000000E+00 3.941611E-03 1.152757E-02 1.220445E-02 0.000000E+00 :INFO : / 0.100D+02 0.362D+02 :INFO : Ratio Explained 1.185E-05 Expected diagonalization 6.3109E+00 3.4979E-02 :INFO : Singular value 4.917E+00 Weight 9.999E-01 Projections -4.985E-06 4.425E-04 :INFO : Singular value 1.827E+00 Weight 9.996E-01 Projections 1.791E-04 3.329E-04 :INFO : Singular value 1.206E+00 Weight 9.992E-01 Projections -1.069E-04 3.256E-04 :INFO : Singular value 1.031E-01 Weight 8.967E-01 Projections 1.187E-05 -1.891E-04 :INFO : Singular value 7.998E-02 Weight 8.394E-01 Projections 2.862E-04 -2.595E-04 :INFO : Singular value 1.611E-02 Weight 1.750E-01 Projections -6.093E-05 -6.748E-06 :INFO : Singular value 1.220E-02 Weight 1.085E-01 Projections 4.583E-04 2.379E-05 :INFO : Singular value 6.356E-03 Weight 3.197E-02 Projections 4.282E-04 7.931E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 28.22 4.379E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 35.13 8.228E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.98 :INFO : Bounds 0.532D-01 0.200D+00 0.481D+00 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 3.82 RED 0.780 PRED 0.237 NEXT 0.312 COND 6.05E-01 :INFOA : Angle MSEC to MSR1 Full 57.65 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.151E-06 |PRATT|= 8.448E-04 ANGLE= 87.9 DEGREES :DIRQ : |MSR1|= 1.324E-05 |PRATT|= 8.608E-04 ANGLE= 56.4 DEGREES :DIR : |MSR1|= 1.361E-05 |PRATT|= 1.206E-03 ANGLE= 67.0 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-02 GREED: 0.053 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2712387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335494 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376547 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378838 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376538 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378911 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688784 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689602 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688720 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689564 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970852 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970844 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27780063 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.795 0.000 0.000 -6.795 partial forces :FOR002: 2.ATOM 6.849 0.000 0.000 6.849 partial forces :FOR003: 3.ATOM 2.848 0.000 0.000 2.848 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.833 0.000 0.000 2.833 partial forces :FOR006: 6.ATOM 2.552 0.000 0.000 2.552 partial forces :FOR007: 7.ATOM 83.184 0.000 0.000 -83.184 partial forces :FOR008: 8.ATOM 83.830 0.000 0.000 -83.830 partial forces :FOR009: 9.ATOM 83.210 0.000 0.000 -83.210 partial forces :FOR010: 10.ATOM 83.810 0.000 0.000 -83.810 partial forces :FOR011: 11.ATOM 84.663 59.867 59.859 0.829 partial forces :FOR012: 12.ATOM 84.658 59.856 59.863 -0.828 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.795 partial forces :FCA002: 2.ATOM 0.000 0.000 6.849 partial forces :FCA003: 3.ATOM 0.000 0.000 2.848 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.833 partial forces :FCA006: 6.ATOM 0.000 0.000 2.552 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.184 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.830 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.210 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.810 partial forces :FCA011: 11.ATOM 59.867 59.859 0.829 partial forces :FCA012: 12.ATOM 59.856 59.863 -0.828 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.794721837 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.848826701 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.847698279 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.533182062 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.832512227 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.551709076 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.183927815 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.829517504 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.209863835 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.809950769 partial forces :FGL011: 11.ATOM 59.866951802 59.858675527 0.828846395 partial forces :FGL012: 12.ATOM 59.855548296 59.863150105 -0.828129678 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE102:102. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53495 *10**21 V / m**2 V20 TOT/SRF= 3.92738 -0.07046 V22 TOT/SRF= 0.00858 0.00004 V22M TOT/SRF= -0.00189 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25889 -0.00189 0.00000 -2.25869 0.00000 0.00000 -0.00189 -2.27605 0.00000 0.00000 -2.27626 0.00000 0.00000 0.00000 4.53495 0.00000 0.00000 4.53495 MAIN DIRECTIONS OF THE EFG 1.0000 0.1086 0.0000 -0.1086 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.2 :ETA001: ASYMM. ETA = 0.00387 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52197 *10**21 V / m**2 V20 TOT/SRF= 3.91614 -0.07050 V22 TOT/SRF= 0.00232 0.00002 V22M TOT/SRF= 0.00191 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25867 0.00191 0.00000 -2.25798 0.00000 0.00000 0.00191 -2.26331 0.00000 0.00000 -2.26399 0.00000 0.00000 0.00000 4.52197 0.00000 0.00000 4.52197 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3584 0.0000 0.3584 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 19.7 :ETA002: ASYMM. ETA = 0.00133 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55544 -0.03579 V22 TOT/SRF= 0.00851 0.00009 V22M TOT/SRF= 3.30286 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21594 3.30286 0.00000 6.51030 0.00000 0.00000 3.30286 3.19893 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41487 0.00000 0.00000 -6.41487 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54362 *10**21 V / m**2 V20 TOT/SRF= -5.56344 -0.03583 V22 TOT/SRF= -0.01306 -0.00009 V22M TOT/SRF= 3.33154 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19899 3.33154 0.00000 -0.11952 0.00000 0.00000 3.33154 3.22511 0.00000 0.00000 6.54362 0.00000 0.00000 0.00000 -6.42410 0.00000 0.00000 -6.42410 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50903 *10**21 V / m**2 V20 TOT/SRF= -5.55563 -0.03580 V22 TOT/SRF= 0.01147 0.00009 V22M TOT/SRF= -3.30146 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21902 -3.30146 0.00000 6.50903 0.00000 0.00000 -3.30146 3.19607 0.00000 0.00000 -0.09394 0.00000 0.00000 0.00000 -6.41509 0.00000 0.00000 -6.41509 MAIN DIRECTIONS OF THE EFG 1.0000 0.9965 0.0000 -0.9965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97114 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23941E+00 :EFG006: EFG = 6.54376 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01225 -0.00007 V22M TOT/SRF= -3.33131 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20018 -3.33131 0.00000 -0.11890 0.00000 0.00000 -3.33131 3.22468 0.00000 0.00000 6.54376 0.00000 0.00000 0.00000 -6.42486 0.00000 0.00000 -6.42486 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9963 0.0000 0.9963 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24774 *10**21 V / m**2 V20 TOT/SRF= 7.14276 0.51745 V22 TOT/SRF= -0.00019 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12406 0.07796 0.00000 -4.20183 0.00000 0.00000 0.07796 -4.12369 0.00000 0.00000 -4.04591 0.00000 0.00000 0.00000 8.24774 0.00000 0.00000 8.24774 MAIN DIRECTIONS OF THE EFG 1.0000 0.9976 0.0000 -0.9976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29614 *10**21 V / m**2 V20 TOT/SRF= 7.18467 0.51785 V22 TOT/SRF= 0.00397 -0.00008 V22M TOT/SRF= 0.04570 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14410 0.04570 0.00000 -4.10219 0.00000 0.00000 0.04570 -4.15204 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29614 0.00000 0.00000 8.29614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9169 0.0000 0.9169 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24715 *10**21 V / m**2 V20 TOT/SRF= 7.14224 0.51742 V22 TOT/SRF= 0.00137 0.00014 V22M TOT/SRF= -0.04747 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12220 -0.04747 0.00000 -4.07608 0.00000 0.00000 -0.04747 -4.12495 0.00000 0.00000 -4.17106 0.00000 0.00000 0.00000 8.24715 0.00000 0.00000 8.24715 MAIN DIRECTIONS OF THE EFG 1.0000 0.9715 0.0000 -0.9715 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29481 *10**21 V / m**2 V20 TOT/SRF= 7.18352 0.51785 V22 TOT/SRF= 0.00396 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14345 -0.07895 0.00000 -4.06836 0.00000 0.00000 -0.07895 -4.15136 0.00000 0.00000 -4.22645 0.00000 0.00000 0.00000 8.29481 0.00000 0.00000 8.29481 MAIN DIRECTIONS OF THE EFG 1.0000 0.9511 0.0000 -0.9511 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75637 *10**21 V / m**2 V20 TOT/SRF= -5.94843 -0.47972 V22 TOT/SRF= 0.00008 -0.00000 V22M TOT/SRF= -9.32200 -0.87275 V21 TOT/SRF= -0.07628 -0.00080 V21M TOT/SRF= -0.11413 -0.00142 3.43441 -9.32200 -0.07628 12.75637 0.00000 0.00000 -9.32200 3.43425 -0.11413 0.00000 -5.86953 0.00000 -0.07628 -0.11413 -6.86866 0.00000 0.00000 -6.88684 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0963 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07975 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55255E+00 :EFG012: EFG = 12.75645 *10**21 V / m**2 V20 TOT/SRF= -5.94789 -0.47971 V22 TOT/SRF= 0.00048 -0.00000 V22M TOT/SRF= -9.32239 -0.87276 V21 TOT/SRF= 0.07425 0.00076 V21M TOT/SRF= 0.11665 0.00146 3.43450 -9.32239 0.07425 12.75645 0.00000 0.00000 -9.32239 3.43354 0.11665 0.00000 -5.87011 0.00000 0.07425 0.11665 -6.86804 0.00000 0.00000 -6.88634 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07966 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.702301743 0.000000000 0.000000000 -30.702301743 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 31.010318249 0.000000000 0.000000000 31.010318249 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.643360381 0.000000000 0.000000000 -91.643360381 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.254691722 0.000000000 0.000000000 -84.254691722 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.841049290 0.000000000 0.000000000 -91.841049290 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.075950510 0.000000000 0.000000000 -84.075950510 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.945204851 0.000000000 0.000000000 -348.945204851 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.417568075 0.000000000 0.000000000 -350.417568075 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 349.000970480 0.000000000 0.000000000 -349.000970480 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.384801644 0.000000000 0.000000000 -350.384801644 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.304436562 239.915552339 239.918985731 2.628441037 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.295905004 239.913813431 239.908532510 -2.639944340 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254525E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254525E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254530E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254530E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534051E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534051E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540166E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540166E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534114E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534114E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540087E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540087E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8235081E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8235081E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212761E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212761E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235306E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235306E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212936E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212936E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444608E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444608E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444596E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444596E-02 :DEN : DENSITY INTEGRAL = -154607.59280849 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16707 0.62169 -0.45462 v5,v5c,v5x 0.16707 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 153 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 140 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 166 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 169 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 171 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 170 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 196 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 185 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 193 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984506 -6.2984479 -6.2984477 -6.2984454 -6.2981496 :EIG00006: -6.2981495 -6.2981480 -6.2981480 -3.6852842 -3.6852723 :EIG00011: -3.6852705 -3.6852654 -3.6852566 -3.6852552 -3.6852382 :EIG00016: -3.6852350 -3.6851908 -3.6851882 -3.6851874 -3.6851847 :EIG00021: -3.6851768 -3.6851721 -3.6851703 -3.6851693 -3.6851274 :EIG00026: -3.6850921 -3.6850760 -3.6850742 -3.6850677 -3.6850511 :EIG00031: -3.6850504 -3.6850354 -3.6784819 -3.6784767 -3.6784736 :EIG00036: -3.6784625 -3.6784374 -3.6784290 -3.6784279 -3.6784257 :EIG00041: -3.6771366 -3.6771241 -3.6771196 -3.6771165 -3.6771146 :EIG00046: -3.6771096 -3.6771058 -3.6771034 -3.6771023 -3.6771004 :EIG00051: -3.6770967 -3.6770948 -3.6770882 -3.6770820 -3.6770792 :EIG00056: -3.6770778 -3.6681563 -3.6681556 -3.6681533 -3.6681463 :EIG00061: -3.6681435 -3.6681304 -3.6681114 -3.6680902 -3.1244012 :EIG00066: -3.1243974 -3.1243967 -3.1243912 -3.1243762 -3.1243717 :EIG00071: -3.1243656 -3.1243596 -3.1230674 -3.1230654 -3.1230376 :EIG00076: -3.1230365 -3.1230266 -3.1230194 -3.1230193 -3.1230089 :EIG00081: -3.1184707 -3.1184438 -3.1184376 -3.1184042 -3.1183796 :EIG00086: -3.1183795 -3.1183619 -3.1183617 -1.9415851 -1.9413331 :EIG00091: -1.9409162 -1.9405481 -1.9377506 -1.9373922 -1.9370293 :EIG00096: -1.9369022 -1.9367809 -1.9367671 -1.9367064 -1.9365757 :EIG00101: -1.9358709 -1.9358676 -1.9358647 -1.9358632 -0.8931898 :EIG00106: -0.8923903 -0.8912759 -0.8905046 -0.8340969 -0.8340932 :EIG00111: -0.8339987 -0.8339958 -0.8016296 -0.8015891 -0.8015699 :EIG00116: -0.8014605 -0.8005862 -0.8005698 -0.8004669 -0.8004649 :EIG00121: -0.7471473 -0.7459524 -0.7415844 -0.7413381 -0.7413307 :EIG00126: -0.7392420 -0.7392407 -0.7339963 -0.7250804 -0.7229401 :EIG00131: -0.7229380 -0.7220321 -0.7205066 -0.7205054 -0.7196699 :EIG00136: -0.7195520 -0.6442095 -0.6442080 -0.6416856 -0.6416661 :EIG00141: -0.6372524 -0.6372147 -0.6322343 -0.6322198 -0.6277974 :EIG00146: -0.6277925 -0.6258211 -0.6258192 -0.6236672 -0.6236539 :EIG00151: -0.6223641 -0.6223203 -0.6200613 -0.6199437 -0.6176854 :EIG00156: -0.6174909 -0.6144552 -0.6142012 -0.6141057 -0.6119078 :EIG00161: -0.6090621 -0.6078726 -0.6042423 -0.6023624 -0.6017108 :EIG00166: -0.6014035 -0.6013435 -0.6011108 -0.6002944 -0.5980826 :EIG00171: -0.5979855 -0.5969841 -0.5964677 -0.5960795 -0.5960585 :EIG00176: -0.5947874 -0.5920154 -0.5919825 -0.5896715 -0.5896257 :EIG00181: -0.5799874 -0.5748087 -0.5740362 -0.5731634 -0.0333182 :EIG00186: -0.0333101 -0.0333088 -0.0332823 -0.0286493 -0.0286368 :EIG00191: -0.0286281 -0.0286232 0.0583944 0.0584014 0.0597143 :EIG00196: 0.0597147 0.1404234 0.1404426 0.1413005 0.1413646 :EIG00201: 0.1431645 0.1432194 0.1442011 0.1442117 0.1613225 :EIG00206: 0.1617595 0.1638466 0.1663411 0.1693387 0.1693402 :EIG00211: 0.1727002 0.1727005 0.1871947 0.1873951 0.1879489 :EIG00216: 0.1885492 0.1917634 0.1921142 0.1926124 0.1929900 :EIG00221: 0.2249203 0.2340680 0.2448104 0.2496247 0.2687173 :EIG00226: 0.2687948 0.2692717 0.2693066 0.2697300 0.2701787 :EIG00231: 0.2706982 0.2724184 0.3100157 0.3103160 0.3173819 :EIG00236: 0.3184651 0.3318091 0.3318612 0.3333535 0.3341431 :EIG00241: 0.3355968 0.3356911 0.3365065 0.3378077 0.3378873 :EIG00246: 0.3385361 0.3394141 0.3436088 0.3445681 0.3461155 :EIG00251: 0.3468747 0.3474537 0.3539488 0.3600967 0.3602227 :EIG00256: 0.3630719 0.3643177 0.3685906 0.3718432 0.3723166 :EIG00261: 0.3734611 0.3756356 0.3794730 0.3814642 0.3816042 :EIG00266: 0.3844520 0.3861475 0.3906833 0.3927519 0.3935337 :EIG00271: 0.3953797 0.3958032 0.3961232 0.3977657 0.3989686 :EIG00276: 0.3994468 0.3996336 0.3998014 0.4021467 0.4027120 :EIG00281: 0.4081893 0.4082902 0.4148020 0.4148159 0.4812164 :EIG00286: 0.4812514 0.4874235 0.4876071 0.4960377 0.4962353 :EIG00291: 0.5010860 0.5012837 0.5017576 0.5017730 0.5021704 :EIG00296: 0.5022388 0.5774042 0.5776975 0.5780608 0.5784519 :EIG00301: 0.5792991 0.5801936 0.5803607 0.5805397 0.6606164 :EIG00306: 0.6606308 0.6614184 0.6615490 0.6855952 0.6904271 :EIG00311: 0.6931760 0.6933419 0.7647660 0.7679553 0.7720286 :EIG00316: 0.7778175 0.7834835 0.7836829 0.7874652 0.7901614 :EIG00321: 0.7908742 0.7971463 0.8000701 0.8155271 0.8407458 :EIG00326: 0.8407794 0.8561710 0.8562336 0.8808899 0.8809627 :EIG00331: 0.8843811 0.8969181 0.9019300 0.9027059 0.9042117 :EIG00336: 0.9127613 0.9202484 0.9229274 0.9404327 0.9582842 :EIG00341: 0.9674199 0.9675808 0.9675959 0.9677939 0.9693744 :EIG00346: 0.9695699 0.9700407 0.9705058 0.9852646 1.0017438 :EIG00351: 1.0031769 1.0046686 1.0060747 1.0065273 1.0159640 :EIG00356: 1.0165670 1.0170459 1.0170713 1.0220548 1.0222929 :EIG00361: 1.0223064 1.0223806 1.0275851 1.0306410 1.0321961 :EIG00366: 1.0398948 1.0470375 1.0534114 1.0561943 1.0563242 :EIG00371: 1.0772451 1.0778159 1.0921091 1.1004728 1.1099166 :EIG00376: 1.1156499 1.1237268 1.1249739 1.1419227 1.1463124 :EIG00381: 1.1463733 1.1486982 1.1494055 1.1519416 1.1596144 :EIG00386: 1.1716784 1.1722442 1.1742394 1.1750685 1.1755551 :EIG00391: 1.1766492 1.1769403 1.1776104 1.1785903 1.1788262 :EIG00396: 1.1806080 1.1892183 1.1894068 1.1900301 1.1929703 :EIG00401: 1.1930106 1.1933961 1.1937953 1.1946785 1.2014060 :EIG00406: 1.2080556 1.2136310 1.2160306 1.2441307 1.2448547 :EIG00411: 1.2769017 1.2790451 1.2817689 1.2853731 1.2874006 :EIG00416: 1.2956482 1.2985681 1.3107006 1.3244893 1.3274424 :EIG00421: 1.3351367 1.3385180 1.3407838 1.3417334 1.3446651 :EIG00426: 1.3592803 1.3603447 1.3905414 1.4081762 1.4082319 :EIG00431: 1.4083395 1.4083443 1.4231615 1.4232802 1.4416145 :EIG00436: 1.4432732 1.4617346 1.4654176 1.4661014 1.4715770 :EIG00441: 1.4720394 1.4734898 1.4875440 1.4931530 1.4951302 :EIG00446: 1.4979937 1.4997818 1.5147351 1.5293018 1.5357712 :EIG00451: 1.5384427 1.5442122 1.5583236 1.5607391 1.5622447 :EIG00456: 1.5630291 1.5632115 1.5677022 1.5692605 1.5699749 :EIG00461: 1.5726791 1.5732940 1.5751041 1.5752088 1.5948406 :EIG00466: 1.5969394 1.6148308 1.6198065 1.6238502 1.6362287 :EIG00471: 1.6505706 1.6509103 1.6606215 1.6711898 1.6771353 :EIG00476: 1.6826633 1.6831769 1.6860840 1.6877806 1.7015997 :EIG00481: 1.7133805 1.7190940 1.7274703 1.7491781 1.7717104 :EIG00486: 1.7745239 1.8005957 1.8008869 1.8044254 1.8056192 :EIG00491: 1.8213620 1.8229415 1.8286192 1.8318784 1.8320341 :EIG00496: 1.8515394 1.8568163 1.8579728 1.8690396 1.8794949 :EIG00501: 1.8950683 1.9016390 1.9023795 1.9076952 1.9112167 :EIG00506: 1.9114466 1.9257789 1.9407359 1.9440973 1.9470051 :EIG00511: 1.9487441 1.9499832 1.9606620 1.9617351 1.9725519 :EIG00516: 1.9787576 1.9801229 1.9824908 1.9866894 1.9964407 :EIG00521: 2.0051107 2.0113797 2.0120328 2.0122305 2.0187627 :EIG00526: 2.0189831 2.0231436 2.0277018 2.0297101 2.0308408 :EIG00531: 2.0336391 2.0361321 2.0399899 2.0410360 2.0412014 :EIG00536: 2.0442996 2.0476738 2.0506263 2.0555031 2.0589166 :EIG00541: 2.0606335 2.0697571 2.0775048 2.0783787 2.0852427 :EIG00546: 2.0868187 2.0899040 2.0931708 2.0973736 2.0993032 :EIG00551: 2.1021393 2.1032073 2.1035801 2.1106834 2.1111703 :EIG00556: 2.1148827 2.1155807 2.1164077 2.1165691 2.1265012 :EIG00561: 2.1276942 2.1292694 2.1299266 2.1414368 2.1426961 :EIG00566: 2.1448558 2.1486838 2.1554530 2.1646423 2.1708495 :EIG00571: 2.1737104 2.1817066 2.1956789 2.1972358 2.2056457 :EIG00576: 2.2271997 2.2536516 2.2556468 2.2621885 2.2649458 :EIG00581: 2.2652231 2.2715576 2.2730252 2.2765437 2.2785087 :EIG00586: 2.2786855 2.2797164 2.2951269 2.2960664 2.2981221 :EIG00591: 2.2982661 2.3056893 2.3073659 2.3120469 2.3130777 :EIG00596: 2.3167565 2.3172442 2.3178632 2.3322190 2.3348105 :EIG00601: 2.3431154 2.3484463 2.3493513 2.3508347 2.3570723 :EIG00606: 2.3577008 2.3592367 2.3614931 2.3617300 2.3631056 :EIG00611: 2.3684990 2.3732384 2.3798247 2.3812826 2.3886455 :EIG00616: 2.3923432 2.3996200 2.3997772 2.4005983 2.4025617 :EIG00621: 2.4066485 2.4125243 2.4135100 2.4152638 2.4171932 :EIG00626: 2.4186601 2.4233365 2.4234354 2.4367454 2.4367650 :EIG00631: 2.4403737 2.4419821 2.4460385 2.4468423 2.4599241 :EIG00636: 2.4629458 2.4639002 2.4642557 2.4729478 2.4754664 :EIG00641: 2.4770098 2.4796630 2.4816432 2.4861024 2.4889153 :EIG00646: 2.4889924 2.4957812 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984506 -6.2984506 -6.2984479 -6.2984479 -6.2984477 -6.2984477 -6.2984454 -6.2984454 -6.2981496 -6.2981496 -6.2981495 -6.2981495 -6.2981480 -6.2981480 -6.2981480 -6.2981480 -3.8134851 -3.8134851 -3.8134592 -3.8134592 -3.8134468 -3.8134468 -3.8134201 -3.8134201 -3.8134196 -3.8134196 -3.8134093 -3.8134093 -3.8134067 -3.8134067 -3.8134023 -3.8134023 -3.8133139 -3.8133139 -3.8133088 -3.8133088 -3.8132992 -3.8132992 -3.8132916 -3.8132916 -3.8132389 -3.8132389 -3.8132336 -3.8132336 -3.8132327 -3.8132327 -3.8132318 -3.8132318 -3.8044785 -3.8044785 -3.8044656 -3.8044656 -3.8044601 -3.8044601 -3.8044538 -3.8044538 -3.8044510 -3.8044510 -3.8044484 -3.8044484 -3.8044458 -3.8044458 -3.8044307 -3.8044307 -3.7062437 -3.7062436 -3.7060856 -3.7060855 -3.7059642 -3.7059641 -3.7059416 -3.7059415 -3.7052206 -3.7052206 -3.7050980 -3.7050980 -3.7050962 -3.7050962 -3.7049329 -3.7049329 -3.5868092 -3.5868092 -3.5867883 -3.5867883 -3.5867735 -3.5867735 -3.5867535 -3.5867535 -3.5867221 -3.5867221 -3.5867122 -3.5867122 -3.5867097 -3.5867096 -3.5867064 -3.5867064 -3.5827081 -3.5827081 -3.5826936 -3.5826936 -3.5826908 -3.5826908 -3.5826587 -3.5826587 -3.5826437 -3.5826437 -3.5826358 -3.5826358 -3.5826344 -3.5826344 -3.5826327 -3.5826327 -3.5815439 -3.5815439 -3.5815355 -3.5815355 -3.5815249 -3.5815249 -3.5815228 -3.5815228 -3.5815004 -3.5815004 -3.5814887 -3.5814887 -3.5814865 -3.5814865 -3.5814809 -3.5814809 -3.5739774 -3.5739773 -3.5739652 -3.5739652 -3.5739610 -3.5739610 -3.5739562 -3.5739562 -3.5739524 -3.5739524 -3.5739493 -3.5739493 -3.5739433 -3.5739433 -3.5739221 -3.5739221 -2.8440779 -2.8440779 -2.8440217 -2.8440217 -2.8439897 -2.8439897 -2.8439302 -2.8439302 -2.8414989 -2.8414989 -2.8414567 -2.8414567 -2.8414476 -2.8414476 -2.8414364 -2.8414364 -2.8387110 -2.8387110 -2.8386505 -2.8386505 -2.8386159 -2.8386158 -2.8386025 -2.8386025 -2.8383626 -2.8383626 -2.8383517 -2.8383517 -2.8383186 -2.8383186 -2.8383045 -2.8383045 -1.9415849 -1.9415849 -1.9413319 -1.9413319 -1.9409131 -1.9409131 -1.9405430 -1.9405430 -1.9377502 -1.9377502 -1.9373900 -1.9373900 -1.9370265 -1.9370265 -1.9369005 -1.9369005 -1.9367808 -1.9367808 -1.9367670 -1.9367670 -1.9367054 -1.9367054 -1.9365727 -1.9365727 -1.9358709 -1.9358709 -1.9358676 -1.9358676 -1.9358647 -1.9358647 -1.9358632 -1.9358632 -0.8936240 -0.8936240 -0.8928256 -0.8928256 -0.8917166 -0.8917166 -0.8909520 -0.8909520 -0.8347704 -0.8347704 -0.8347675 -0.8347675 -0.8346673 -0.8346673 -0.8346658 -0.8346658 -0.8044211 -0.8044211 -0.8044057 -0.8044057 -0.8043643 -0.8043643 -0.8043221 -0.8043221 -0.7981016 -0.7981016 -0.7980712 -0.7980712 -0.7980574 -0.7980574 -0.7980439 -0.7980439 -0.7487161 -0.7487161 -0.7477079 -0.7477079 -0.7434972 -0.7434972 -0.7423180 -0.7423180 -0.7423113 -0.7423113 -0.7403292 -0.7403292 -0.7403111 -0.7403111 -0.7360574 -0.7360574 -0.7259945 -0.7259945 -0.7245921 -0.7245921 -0.7245796 -0.7245796 -0.7238135 -0.7238135 -0.7225071 -0.7225071 -0.7224662 -0.7224662 -0.7207734 -0.7207734 -0.7205629 -0.7205629 -0.6760844 -0.6760844 -0.6760798 -0.6760798 -0.6743448 -0.6743448 -0.6742914 -0.6742914 -0.6640002 -0.6640002 -0.6636387 -0.6636387 -0.6628787 -0.6628787 -0.6615411 -0.6615411 -0.6594313 -0.6594313 -0.6589920 -0.6589920 -0.6573400 -0.6573400 -0.6569181 -0.6569181 -0.6552319 -0.6552319 -0.6551345 -0.6551345 -0.6546176 -0.6546176 -0.6544654 -0.6544654 -0.6110508 -0.6110508 -0.6110475 -0.6110475 -0.6109157 -0.6109157 -0.6109134 -0.6109134 -0.5946727 -0.5946727 -0.5945421 -0.5945421 -0.5940231 -0.5940231 -0.5936220 -0.5936220 -0.5924817 -0.5924817 -0.5917520 -0.5917520 -0.5916115 -0.5916114 -0.5902596 -0.5902595 -0.5852586 -0.5852585 -0.5847229 -0.5847229 -0.5845037 -0.5845037 -0.5835800 -0.5835800 -0.5823640 -0.5823640 -0.5814364 -0.5814364 -0.5796350 -0.5796350 -0.5786335 -0.5786335 -0.5779995 -0.5779995 -0.5774482 -0.5774482 -0.5759076 -0.5759076 -0.5751556 -0.5751556 -0.5725184 -0.5725184 -0.5724422 -0.5724422 -0.5716963 -0.5716963 -0.5715988 -0.5715988 -0.5646735 -0.5646735 -0.5593531 -0.5593531 -0.5573897 -0.5573897 -0.5572758 -0.5572758 -0.0346084 -0.0346084 -0.0345996 -0.0345996 -0.0345989 -0.0345989 -0.0345765 -0.0345765 -0.0313212 -0.0313211 -0.0313107 -0.0313107 -0.0313000 -0.0313000 -0.0312988 -0.0312988 0.0589385 0.0589385 0.0589461 0.0589461 0.0603130 0.0603130 0.0603146 0.0603146 0.1326887 0.1326887 0.1326900 0.1326900 0.1329547 0.1329547 0.1329724 0.1329724 0.1462092 0.1462092 0.1462685 0.1462685 0.1464301 0.1464301 0.1464860 0.1464860 0.1579821 0.1579821 0.1583022 0.1583022 0.1600748 0.1600748 0.1621919 0.1621919 0.1725500 0.1725500 0.1727973 0.1727973 0.1734244 0.1734244 0.1739061 0.1739061 0.1748348 0.1748348 0.1755210 0.1755210 0.1757941 0.1757941 0.1758273 0.1758273 0.2055872 0.2055872 0.2059058 0.2059058 0.2064633 0.2064633 0.2069561 0.2069561 0.2285066 0.2285067 0.2366058 0.2366058 0.2455103 0.2455103 0.2490467 0.2490467 0.2603234 0.2603234 0.2607639 0.2607639 0.2628702 0.2628702 0.2650151 0.2650151 0.2730974 0.2730974 0.2733870 0.2733870 0.2740543 0.2740543 0.2743264 0.2743264 0.3098324 0.3098324 0.3101642 0.3101642 0.3169311 0.3169311 0.3180867 0.3180867 0.3312845 0.3312845 0.3317390 0.3317390 0.3333527 0.3333527 0.3338522 0.3338522 0.3338768 0.3338768 0.3344283 0.3344283 0.3357328 0.3357328 0.3369838 0.3369838 0.3387961 0.3387962 0.3394517 0.3394517 0.3401322 0.3401322 0.3442261 0.3442261 0.3447736 0.3447736 0.3455756 0.3455756 0.3465364 0.3465364 0.3474713 0.3474714 0.3542177 0.3542177 0.3583265 0.3583266 0.3586585 0.3586585 0.3615501 0.3615501 0.3626493 0.3626493 0.3691027 0.3691027 0.3719813 0.3719813 0.3723809 0.3723809 0.3734402 0.3734402 0.3756757 0.3756757 0.3779396 0.3779396 0.3799327 0.3799327 0.3807497 0.3807498 0.3842410 0.3842410 0.3846912 0.3846912 0.3906136 0.3906136 0.3920699 0.3920699 0.3925360 0.3925360 0.3946977 0.3946977 0.3949710 0.3949710 0.3969579 0.3969579 0.3970367 0.3970367 0.3989519 0.3989519 0.3999153 0.3999153 0.4001413 0.4001413 0.4009940 0.4009940 0.4021324 0.4021324 0.4037352 0.4037352 0.4081589 0.4081589 0.4083350 0.4083350 0.4147614 0.4147614 0.4148745 0.4148745 0.4707136 0.4707136 0.4771145 0.4771145 0.4848050 0.4848050 0.4885538 0.4885538 0.4903327 0.4903327 0.4939255 0.4939255 0.4985186 0.4985186 0.5006990 0.5006991 0.5085500 0.5085500 0.5094163 0.5094163 0.5125416 0.5125416 0.5159837 0.5159837 0.5613769 0.5613769 0.5619971 0.5619971 0.5625904 0.5625904 0.5627810 0.5627810 0.5922723 0.5922723 0.5929346 0.5929346 0.5934601 0.5934602 0.5935265 0.5935265 0.6645352 0.6645352 0.6645807 0.6645807 0.6653179 0.6653179 0.6653391 0.6653391 0.6900482 0.6900482 0.6951939 0.6951939 0.6982258 0.6982258 0.6985270 0.6985270 0.7647699 0.7647699 0.7683230 0.7683230 0.7720470 0.7720470 0.7779819 0.7779819 0.7839763 0.7839763 0.7864773 0.7864773 0.7918228 0.7918228 0.7945419 0.7945419 0.7949970 0.7949970 0.7972059 0.7972059 0.8014904 0.8014904 0.8155721 0.8155721 0.8408034 0.8408034 0.8408537 0.8408537 0.8563044 0.8563045 0.8563812 0.8563812 0.8810615 0.8810615 0.8811534 0.8811534 0.8843722 0.8843722 0.8968503 0.8968503 0.9021302 0.9021302 0.9029177 0.9029177 0.9042189 0.9042189 0.9127314 0.9127314 0.9202575 0.9202575 0.9229126 0.9229126 0.9404447 0.9404447 0.9583028 0.9583028 0.9673985 0.9673985 0.9675715 0.9675715 0.9676333 0.9676333 0.9677842 0.9677842 0.9732401 0.9732401 0.9734706 0.9734706 0.9739557 0.9739557 0.9744118 0.9744118 0.9852826 0.9852826 1.0017096 1.0017096 1.0031896 1.0031896 1.0045658 1.0045658 1.0059158 1.0059158 1.0064993 1.0064993 1.0159055 1.0159055 1.0160259 1.0160259 1.0173411 1.0173411 1.0182419 1.0182419 1.0221746 1.0221746 1.0223476 1.0223476 1.0225884 1.0225884 1.0226542 1.0226542 1.0277268 1.0277268 1.0307243 1.0307243 1.0324194 1.0324194 1.0401031 1.0401031 1.0473287 1.0473287 1.0535709 1.0535709 1.0563149 1.0563149 1.0564882 1.0564882 1.0772436 1.0772436 1.0779072 1.0779072 1.0921004 1.0921004 1.1004648 1.1004648 1.1098841 1.1098841 1.1155696 1.1155696 1.1228953 1.1228953 1.1257715 1.1257715 1.1420464 1.1420464 1.1461006 1.1461006 1.1462479 1.1462479 1.1488802 1.1488802 1.1496311 1.1496311 1.1523899 1.1523899 1.1598412 1.1598413 1.1717194 1.1717194 1.1722189 1.1722189 1.1742976 1.1742976 1.1747571 1.1747571 1.1757908 1.1757908 1.1768098 1.1768098 1.1768479 1.1768479 1.1777536 1.1777536 1.1787447 1.1787447 1.1789255 1.1789255 1.1806576 1.1806576 1.1890451 1.1890451 1.1893713 1.1893713 1.1900392 1.1900392 1.1927856 1.1927856 1.1931394 1.1931394 1.1934375 1.1934375 1.1938566 1.1938566 1.1948874 1.1948874 1.2014065 1.2014065 1.2083373 1.2083373 1.2134922 1.2134922 1.2163824 1.2163824 1.2440763 1.2440763 1.2449896 1.2449896 1.2768955 1.2768955 1.2790543 1.2790543 1.2817480 1.2817480 1.2853848 1.2853848 1.2873735 1.2873735 1.2956680 1.2956680 1.2985899 1.2985899 1.3107148 1.3107148 1.3244637 1.3244637 1.3273762 1.3273763 1.3351805 1.3351805 1.3384872 1.3384872 1.3408081 1.3408081 1.3417542 1.3417542 1.3446841 1.3446841 1.3592594 1.3592594 1.3603448 1.3603448 1.3905578 1.3905578 1.4082209 1.4082209 1.4082338 1.4082338 1.4083774 1.4083774 1.4083944 1.4083944 1.4222003 1.4222003 1.4222956 1.4222956 1.4401047 1.4401047 1.4426331 1.4426331 1.4603816 1.4603816 1.4656072 1.4656073 1.4665594 1.4665594 1.4699826 1.4699826 1.4713433 1.4713433 1.4721225 1.4721225 1.4825743 1.4825743 1.4877695 1.4877695 1.4938592 1.4938592 1.4948273 1.4948273 1.4968154 1.4968154 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232304 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043014.0399 1.0272 1.0271 1.0246 0.6742 1.2463 0.7312 1.2698 1.2699 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0302 -6.1771 5.8421 -3.1102 0.2199 -0.3581 14.0000 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1374 0.1921 0.1318 0.2151 4.8231 0.4230 0.0399 0.2535 QXX QXY QYY QZZ UP TO R :VZZ001: -2.31490 -0.00202 -2.32861 4.64351 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232303 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043014.0399 1.0272 1.0271 1.0246 0.6742 1.2463 0.7312 1.2698 1.2700 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0309 -6.1750 5.8420 -3.1103 0.2208 -0.3569 14.0000 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1367 0.1921 0.1319 0.2152 4.8222 0.4228 0.0399 0.2534 QXX QXY QYY QZZ UP TO R :VZZ002: -2.31851 0.00206 -2.32637 4.64489 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537856 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4081 0.1607 0.0143 1.7792 1.7791 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9185 -1.9329 5.2505 -0.6199 0.0114 -0.4054 0.0017 -0.5639 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.2940 0.1575 0.2976 0.1493 0.2800 0.0126 0.2828 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20275 3.28153 3.18508 -6.38783 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538080 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9186 -1.9326 5.2507 -0.6195 0.0113 -0.4062 0.0017 -0.5619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0332 0.2950 0.1574 0.2974 0.1497 0.2801 0.0125 0.2820 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18523 3.31051 3.21223 -6.39745 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537858 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9185 -1.9329 5.2505 -0.6199 0.0114 -0.4046 0.0017 -0.5621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0334 0.2939 0.1575 0.2978 0.1493 0.2803 0.0126 0.2826 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20519 -3.28047 3.18338 -6.38856 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538041 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4080 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9186 -1.9325 5.2504 -0.6196 0.0113 -0.4078 0.0017 -0.5618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0332 0.2953 0.1576 0.2977 0.1498 0.2805 0.0125 0.2822 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18721 -3.31012 3.21036 -6.39757 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568866 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6697 -0.7113 0.1887 -0.1191 0.0030 -1.0941 0.0007 -1.4977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0277 0.2205 3.6643 0.2580 0.0110 0.3812 0.0027 0.3925 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80946 0.07767 -3.80892 7.61838 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568966 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6698 -0.7110 0.1980 -0.1149 0.0031 -1.0857 0.0007 -1.4844 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0275 0.2179 3.6552 0.2579 0.0110 0.3813 0.0027 0.3929 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82896 0.04525 -3.83703 7.66599 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568851 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6699 -0.7112 0.1912 -0.1181 0.0030 -1.0870 0.0007 -1.4887 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0275 0.2195 3.6618 0.2582 0.0110 0.3811 0.0027 0.3925 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80756 -0.04705 -3.80978 7.61734 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568936 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6696 -0.7111 0.1961 -0.1157 0.0030 -1.0936 0.0007 -1.4908 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0277 0.2190 3.6570 0.2583 0.0110 0.3814 0.0027 0.3931 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82854 -0.07862 -3.83694 7.66548 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697005 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9510 0.0380 0.0097 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6573 -0.8116 0.1963 -0.1886 0.0062 -1.6759 0.0018 -2.2596 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0371 0.2602 3.7547 0.2745 0.0318 0.4251 0.0080 0.3932 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12952 -8.35812 3.12898 -6.25851 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697016 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9510 0.0380 0.0097 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6573 -0.8117 0.1946 -0.1901 0.0062 -1.6786 0.0018 -2.2631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0372 0.2602 3.7564 0.2746 0.0319 0.4250 0.0080 0.3931 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12930 -8.35861 3.12871 -6.25801 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.004417 :SUM : SUM OF EIGENVALUES = -766.012467596 :XSUM : SUM OF EIGENVALUES = -766.588434374 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1280824288 Phidc= 93.8218491653 Eimp-TrlogGimp= -42.9372920302 Tr(Sigma*G)/2-Phidc= -50.6937667365 = 17.5250567838 sum_i Sigma_oo(i)*n(i)/2= 43.3691656452 *n/2= 44.0813199512 :EORB -29.8073876712 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.927727544 0.000000000 0.000000000 23.927727544 :1S 001: 1S -5586.651358487 Ry :2S 001: 2S -975.842863730 Ry :2PP001: 2P* -934.623349624 Ry :2P 001: 2P -814.978673495 Ry :3S 001: 3S -227.562209531 Ry :3PP001: 3P* -209.124539186 Ry :3P 001: 3P -182.925101190 Ry :3DD001: 3D* -152.196870970 Ry :3D 001: 3D -146.536153389 Ry :4S 001: 4S -47.857681458 Ry :4PP001: 4P* -40.081490460 Ry :4P 001: 4P -33.885019608 Ry :4DD001: 4D* -21.153492222 Ry :4D 001: 4D -20.003338619 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.142513767 0.000000000 0.000000000 -24.142513767 :1S 002: 1S -5586.651374354 Ry :2S 002: 2S -975.842880431 Ry :2PP002: 2P* -934.623366150 Ry :2P 002: 2P -814.978690133 Ry :3S 002: 3S -227.562226412 Ry :3PP002: 3P* -209.124556115 Ry :3P 002: 3P -182.925117966 Ry :3DD002: 3D* -152.196887950 Ry :3D 002: 3D -146.536170344 Ry :4S 002: 4S -47.857693244 Ry :4PP002: 4P* -40.081502144 Ry :4P 002: 4P -33.885030450 Ry :4DD002: 4D* -21.153502832 Ry :4D 002: 4D -20.003348968 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.488200555 0.000000000 0.000000000 94.488200555 :1S 003: 1S -1169.832100640 Ry :2S 003: 2S -157.442738006 Ry :2PP003: 2P* -143.181004408 Ry :2P 003: 2P -138.152994103 Ry :3S 003: 3S -23.441585343 Ry :3PP003: 3P* -18.262806705 Ry :3P 003: 3P -17.492043228 Ry :3DD003: 3D* -8.405199767 Ry :3D 003: 3D -8.270705516 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.787434860 0.000000000 0.000000000 86.787434860 :1S 004: 1S -1169.831819981 Ry :2S 004: 2S -157.442441449 Ry :2PP004: 2P* -143.180709355 Ry :2P 004: 2P -138.152698755 Ry :3S 004: 3S -23.441285471 Ry :3PP004: 3P* -18.262506671 Ry :3P 004: 3P -17.491743005 Ry :3DD004: 3D* -8.404898425 Ry :3D 004: 3D -8.270404105 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.678537537 0.000000000 0.000000000 94.678537537 :1S 005: 1S -1169.832101902 Ry :2S 005: 2S -157.442738924 Ry :2PP005: 2P* -143.181005367 Ry :2P 005: 2P -138.152995055 Ry :3S 005: 3S -23.441586278 Ry :3PP005: 3P* -18.262807638 Ry :3P 005: 3P -17.492044161 Ry :3DD005: 3D* -8.405200671 Ry :3D 005: 3D -8.270706420 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.630646756 0.000000000 0.000000000 86.630646756 :1S 006: 1S -1169.831809874 Ry :2S 006: 2S -157.442432452 Ry :2PP006: 2P* -143.180700163 Ry :2P 006: 2P -138.152689596 Ry :3S 006: 3S -23.441278523 Ry :3PP006: 3P* -18.262499706 Ry :3P 006: 3P -17.491736095 Ry :3DD006: 3D* -8.404891465 Ry :3D 006: 3D -8.270397165 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.760243480 0.000000000 0.000000000 265.760243480 :1S 007: 1S -36.591510035 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.588692571 0.000000000 0.000000000 266.588692571 :1S 008: 1S -36.591312193 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.788920169 0.000000000 0.000000000 265.788920169 :1S 009: 1S -36.591525188 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570157693 0.000000000 0.000000000 266.570157693 :1S 010: 1S -36.591311774 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.642334887 -180.048304609 -180.061307844 -1.803369558 :1S 011: 1S -36.638238015 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.635542622 -180.057084758 -180.042876982 1.807828107 :1S 012: 1S -36.638238409 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.723235 0.000000 5496469.110287 5504166.833522 :RTO002: 2 7697.749028 0.000000 5496469.114775 5504166.863803 :RTO003: 3 163.937913 0.000000 72195.838597 72359.776511 :RTO004: 4 163.918110 0.000000 72195.839412 72359.757522 :RTO005: 5 163.937750 0.000000 72195.838606 72359.776356 :RTO006: 6 163.917932 0.000000 72195.839300 72359.757231 :RTO007: 7 15.118803 0.000000 304.084541 319.203343 :RTO008: 8 15.117769 0.000000 304.084642 319.202411 :RTO009: 9 15.118649 0.000000 304.084552 319.203201 :RTO010: 10 15.117604 0.000000 304.084632 319.202236 :RTO011: 11 14.964734 0.000000 304.065514 319.030248 :RTO012: 12 14.964751 0.000000 304.065515 319.030265 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2838252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2322902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2322894 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376830 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5379072 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376850 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378684 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688662 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689656 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688506 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689357 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970051 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970164 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00136 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2712387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335494 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376547 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378838 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376538 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378911 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688784 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689602 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688720 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689564 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970852 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970844 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009933 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009777 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000173 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000244 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000198 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000199 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000262 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000134 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000252 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000355 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001044 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000947 :DIS : CHARGE DISTANCE ( 0.0009933 for atom 1 spin 1) 0.0001822 :BIG check (qbig,qrms,qtot) 0.331D-03 0.266D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 21 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.554E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 4.068E-04 % Step History 1 5.4689E-02 1.3003E+00 2.6316E-01 1.0000E+00 2 4.8224E-02 5.9642E-01 1.3053E-01 1.0000E+00 3 5.5574E-02 7.8691E-01 2.2086E-01 1.0000E+00 4 6.7375E-02 3.4692E+00 2.0973E-01 1.0000E+00 5 5.4053E-02 1.7377E-01 5.4633E-02 1.0000E+00 6 5.8509E-02 1.3638E+00 3.1917E-01 1.0000E+00 7 5.1150E-02 7.7961E-01 2.3696E-01 1.0000E+00 8 5.3171E-02 7.7961E-01 3.1154E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 13 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 6.232936E-03 9.780919E-03 4.692730E-03 6.765009E+00 6.772925E+00 0.000000E+00 2 6.232936E-03 -9.780919E-03 1.072638E-02 1.001554E+00 9.850245E-01 0.000000E+00 3 -5.885751E-03 0.000000E+00 6.271421E-05 1.747375E-01 1.797858E-01 0.000000E+00 4 7.240992E-04 1.943358E-04 -5.110091E-04 3.124756E-02 4.203874E-02 0.000000E+00 5 7.240992E-04 -1.943358E-04 -6.413494E-03 1.721838E-02 1.789505E-02 0.000000E+00 6 4.532269E-05 0.000000E+00 6.221955E-04 1.665420E-03 1.714359E-03 0.000000E+00 7 6.069081E-05 0.000000E+00 -6.012873E-04 4.604753E-03 4.253437E-03 0.000000E+00 8 1.437649E-04 0.000000E+00 -3.001284E-04 3.962856E-03 4.641266E-03 0.000000E+00 :INFO : / 0.200D+02 0.109D+04 :INFO : Ratio Explained 4.440E-06 Expected diagonalization 4.2572E+00 2.5000E-04 :INFO : Singular value 6.773E+00 Weight 1.000E+00 Projections 1.458E-03 -2.068E-03 :INFO : Singular value 9.851E-01 Weight 1.000E+00 Projections -1.149E-03 2.275E-04 :INFO : Singular value 1.799E-01 Weight 1.000E+00 Projections 5.444E-05 2.793E-04 :INFO : Singular value 4.203E-02 Weight 1.000E+00 Projections 2.443E-03 -2.075E-03 :INFO : Singular value 1.789E-02 Weight 9.998E-01 Projections 7.643E-04 -3.869E-05 :INFO : Singular value 4.650E-03 Weight 9.971E-01 Projections 2.525E-05 8.163E-04 :INFO : Singular value 4.243E-03 Weight 9.965E-01 Projections 1.946E-03 1.739E-03 :INFO : Singular value 1.714E-03 Weight 9.792E-01 Projections 9.447E-04 -1.509E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 45.09 1.144E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 129.52 3.582E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.04 :INFO : Bounds 0.404D-01 0.200D+00 0.257D+01 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 3.61 RED 4.611 PRED 0.312 NEXT 0.058 COND 1.22E-01 :INFOA : Angle MSEC to MSR1 Full 17.18 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.027E-05 |PRATT|= 4.183E-03 ANGLE= 80.1 DEGREES :DIRQ : |MSR1|= 5.504E-05 |PRATT|= 3.440E-03 ANGLE= 103.3 DEGREES :DIR : |MSR1|= 5.865E-05 |PRATT|= 5.416E-03 ANGLE= 95.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.040 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711880 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335534 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335521 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376560 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378825 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376518 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378833 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688790 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689617 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688715 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689544 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970902 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970884 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27168841 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.775 0.000 0.000 -6.775 partial forces :FOR002: 2.ATOM 6.868 0.000 0.000 6.868 partial forces :FOR003: 3.ATOM 2.845 0.000 0.000 2.845 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.837 0.000 0.000 2.837 partial forces :FOR006: 6.ATOM 2.555 0.000 0.000 2.555 partial forces :FOR007: 7.ATOM 83.185 0.000 0.000 -83.185 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.212 0.000 0.000 -83.212 partial forces :FOR010: 10.ATOM 83.815 0.000 0.000 -83.815 partial forces :FOR011: 11.ATOM 84.662 59.867 59.858 0.825 partial forces :FOR012: 12.ATOM 84.661 59.857 59.866 -0.832 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.775 partial forces :FCA002: 2.ATOM 0.000 0.000 6.868 partial forces :FCA003: 3.ATOM 0.000 0.000 2.845 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.837 partial forces :FCA006: 6.ATOM 0.000 0.000 2.555 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.185 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.212 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.815 partial forces :FCA011: 11.ATOM 59.867 59.858 0.825 partial forces :FCA012: 12.ATOM 59.857 59.866 -0.832 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.774574199 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.867804482 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.844840174 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532743138 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.837488247 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.554696246 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.184961371 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828875504 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.212050311 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.814643951 partial forces :FGL011: 11.ATOM 59.867247730 59.857677887 0.825071479 partial forces :FGL012: 12.ATOM 59.856728673 59.865655528 -0.832116233 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE103:103. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53482 *10**21 V / m**2 V20 TOT/SRF= 3.92727 -0.07046 V22 TOT/SRF= 0.00846 0.00004 V22M TOT/SRF= -0.00191 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25895 -0.00191 0.00000 -2.25874 0.00000 0.00000 -0.00191 -2.27587 0.00000 0.00000 -2.27608 0.00000 0.00000 0.00000 4.53482 0.00000 0.00000 4.53482 MAIN DIRECTIONS OF THE EFG 1.0000 0.1113 0.0000 -0.1113 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.4 :ETA001: ASYMM. ETA = 0.00382 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52290 *10**21 V / m**2 V20 TOT/SRF= 3.91694 -0.07050 V22 TOT/SRF= 0.00245 0.00002 V22M TOT/SRF= 0.00193 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25900 0.00193 0.00000 -2.25833 0.00000 0.00000 0.00193 -2.26390 0.00000 0.00000 -2.26457 0.00000 0.00000 0.00000 4.52290 0.00000 0.00000 4.52290 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3467 0.0000 0.3467 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 19.1 :ETA002: ASYMM. ETA = 0.00138 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23912E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00859 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21603 3.30285 0.00000 6.51030 0.00000 0.00000 3.30285 3.19885 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97069 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54371 *10**21 V / m**2 V20 TOT/SRF= -5.56350 -0.03583 V22 TOT/SRF= -0.01316 -0.00009 V22M TOT/SRF= 3.33160 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19893 3.33160 0.00000 -0.11953 0.00000 0.00000 3.33160 3.22525 0.00000 0.00000 6.54371 0.00000 0.00000 0.00000 -6.42418 0.00000 0.00000 -6.42418 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50913 *10**21 V / m**2 V20 TOT/SRF= -5.55569 -0.03580 V22 TOT/SRF= 0.01140 0.00009 V22M TOT/SRF= -3.30153 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30153 0.00000 6.50913 0.00000 0.00000 -3.30153 3.19618 0.00000 0.00000 -0.09397 0.00000 0.00000 0.00000 -6.41516 0.00000 0.00000 -6.41516 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54376 *10**21 V / m**2 V20 TOT/SRF= -5.56408 -0.03583 V22 TOT/SRF= -0.01216 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20026 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22458 0.00000 0.00000 6.54376 0.00000 0.00000 0.00000 -6.42484 0.00000 0.00000 -6.42484 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68769E+00 :EFG007: EFG = 8.24786 *10**21 V / m**2 V20 TOT/SRF= 7.14286 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12411 0.07796 0.00000 -4.20189 0.00000 0.00000 0.07796 -4.12375 0.00000 0.00000 -4.04597 0.00000 0.00000 0.00000 8.24786 0.00000 0.00000 8.24786 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29615 *10**21 V / m**2 V20 TOT/SRF= 7.18468 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14413 0.04571 0.00000 -4.10220 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19395 0.00000 0.00000 0.00000 8.29615 0.00000 0.00000 8.29615 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68767E+00 :EFG009: EFG = 8.24719 *10**21 V / m**2 V20 TOT/SRF= 7.14228 0.51742 V22 TOT/SRF= 0.00137 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12222 -0.04748 0.00000 -4.07610 0.00000 0.00000 -0.04748 -4.12497 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24719 0.00000 0.00000 8.24719 MAIN DIRECTIONS OF THE EFG 1.0000 0.9715 0.0000 -0.9715 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29497 *10**21 V / m**2 V20 TOT/SRF= 7.18366 0.51784 V22 TOT/SRF= 0.00397 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14351 -0.07895 0.00000 -4.06844 0.00000 0.00000 -0.07895 -4.15146 0.00000 0.00000 -4.22653 0.00000 0.00000 0.00000 8.29497 0.00000 0.00000 8.29497 MAIN DIRECTIONS OF THE EFG 1.0000 0.9510 0.0000 -0.9510 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75666 *10**21 V / m**2 V20 TOT/SRF= -5.94865 -0.47972 V22 TOT/SRF= 0.00012 -0.00000 V22M TOT/SRF= -9.32217 -0.87275 V21 TOT/SRF= -0.07627 -0.00080 V21M TOT/SRF= -0.11413 -0.00142 3.43457 -9.32217 -0.07627 12.75666 0.00000 0.00000 -9.32217 3.43434 -0.11413 0.00000 -5.86958 0.00000 -0.07627 -0.11413 -6.86891 0.00000 0.00000 -6.88708 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75676 *10**21 V / m**2 V20 TOT/SRF= -5.94804 -0.47971 V22 TOT/SRF= 0.00045 -0.00000 V22M TOT/SRF= -9.32261 -0.87276 V21 TOT/SRF= 0.07431 0.00076 V21M TOT/SRF= 0.11667 0.00146 3.43455 -9.32261 0.07431 12.75676 0.00000 0.00000 -9.32261 3.43365 0.11667 0.00000 -5.87024 0.00000 0.07431 0.11667 -6.86821 0.00000 0.00000 -6.88652 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0968 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.865811938 0.000000000 0.000000000 -30.865811938 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.854690652 0.000000000 0.000000000 30.854690652 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.600188620 0.000000000 0.000000000 -91.600188620 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.233415552 0.000000000 0.000000000 -84.233415552 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.897263807 0.000000000 0.000000000 -91.897263807 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.111215539 0.000000000 0.000000000 -84.111215539 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.944284870 0.000000000 0.000000000 -348.944284870 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.422977759 0.000000000 0.000000000 -350.422977759 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.993883711 0.000000000 0.000000000 -348.993883711 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.366440314 0.000000000 0.000000000 -350.366440314 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.312422791 239.916509595 239.929135334 2.645505971 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.285522836 239.911212943 239.896680527 -2.618889624 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254497E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254497E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254496E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254496E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534016E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534016E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540128E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540128E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534076E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534076E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540051E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540051E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234662E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234662E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212458E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212458E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234966E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234966E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212477E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212477E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444536E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444536E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444519E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444519E-02 :DEN : DENSITY INTEGRAL = -154607.59749093 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62170 0.62170 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62170 -0.45462 v5,v5c,v5x 0.16708 0.62170 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 150 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 152 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 149 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 166 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 165 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 167 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 194 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 192 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984454 -6.2984427 -6.2984425 -6.2984401 -6.2981443 :EIG00006: -6.2981442 -6.2981428 -6.2981427 -3.6852759 -3.6852641 :EIG00011: -3.6852621 -3.6852571 -3.6852483 -3.6852469 -3.6852299 :EIG00016: -3.6852268 -3.6851819 -3.6851794 -3.6851784 -3.6851758 :EIG00021: -3.6851681 -3.6851635 -3.6851615 -3.6851600 -3.6851191 :EIG00026: -3.6850845 -3.6850692 -3.6850648 -3.6850575 -3.6850437 :EIG00031: -3.6850417 -3.6850259 -3.6784738 -3.6784686 -3.6784656 :EIG00036: -3.6784545 -3.6784283 -3.6784199 -3.6784189 -3.6784166 :EIG00041: -3.6771286 -3.6771164 -3.6771121 -3.6771090 -3.6771065 :EIG00046: -3.6771023 -3.6770985 -3.6770942 -3.6770935 -3.6770910 :EIG00051: -3.6770870 -3.6770845 -3.6770799 -3.6770724 -3.6770700 :EIG00056: -3.6770678 -3.6681486 -3.6681483 -3.6681454 -3.6681380 :EIG00061: -3.6681331 -3.6681209 -3.6681022 -3.6680811 -3.1243964 :EIG00066: -3.1243927 -3.1243919 -3.1243864 -3.1243715 -3.1243670 :EIG00071: -3.1243609 -3.1243549 -3.1230627 -3.1230607 -3.1230329 :EIG00076: -3.1230317 -3.1230218 -3.1230147 -3.1230146 -3.1230042 :EIG00081: -3.1184663 -3.1184394 -3.1184331 -3.1183997 -3.1183753 :EIG00086: -3.1183752 -3.1183575 -3.1183574 -1.9415870 -1.9413351 :EIG00091: -1.9409180 -1.9405500 -1.9377523 -1.9373937 -1.9370298 :EIG00096: -1.9369025 -1.9367831 -1.9367696 -1.9367098 -1.9365794 :EIG00101: -1.9358730 -1.9358698 -1.9358669 -1.9358654 -0.8931872 :EIG00106: -0.8923876 -0.8912732 -0.8905018 -0.8340941 -0.8340904 :EIG00111: -0.8339958 -0.8339929 -0.8016268 -0.8015863 -0.8015671 :EIG00116: -0.8014577 -0.8005834 -0.8005670 -0.8004641 -0.8004621 :EIG00121: -0.7471481 -0.7459533 -0.7415851 -0.7413388 -0.7413315 :EIG00126: -0.7392426 -0.7392413 -0.7339971 -0.7250810 -0.7229410 :EIG00131: -0.7229388 -0.7220329 -0.7205072 -0.7205062 -0.7196707 :EIG00136: -0.7195525 -0.6442112 -0.6442097 -0.6416873 -0.6416678 :EIG00141: -0.6372541 -0.6372164 -0.6322359 -0.6322216 -0.6277991 :EIG00146: -0.6277941 -0.6258235 -0.6258204 -0.6236704 -0.6236542 :EIG00151: -0.6223660 -0.6223222 -0.6200630 -0.6199455 -0.6176872 :EIG00156: -0.6174927 -0.6144568 -0.6142030 -0.6141075 -0.6119096 :EIG00161: -0.6090635 -0.6078742 -0.6042438 -0.6023637 -0.6017121 :EIG00166: -0.6014050 -0.6013448 -0.6011123 -0.6002959 -0.5980840 :EIG00171: -0.5979869 -0.5969855 -0.5964690 -0.5960809 -0.5960597 :EIG00176: -0.5947888 -0.5920166 -0.5919838 -0.5896727 -0.5896269 :EIG00181: -0.5799885 -0.5748099 -0.5740375 -0.5731647 -0.0333151 :EIG00186: -0.0333071 -0.0333056 -0.0332792 -0.0286460 -0.0286334 :EIG00191: -0.0286247 -0.0286198 0.0583970 0.0584040 0.0597169 :EIG00196: 0.0597173 0.1404256 0.1404448 0.1413027 0.1413668 :EIG00201: 0.1431668 0.1432216 0.1442033 0.1442139 0.1613229 :EIG00206: 0.1617600 0.1638471 0.1663416 0.1693391 0.1693406 :EIG00211: 0.1727006 0.1727010 0.1871976 0.1873980 0.1879519 :EIG00216: 0.1885522 0.1917663 0.1921171 0.1926154 0.1929930 :EIG00221: 0.2249219 0.2340696 0.2448121 0.2496265 0.2687187 :EIG00226: 0.2687963 0.2692731 0.2693080 0.2697314 0.2701801 :EIG00231: 0.2706996 0.2724198 0.3100172 0.3103175 0.3173839 :EIG00236: 0.3184670 0.3318092 0.3318612 0.3333553 0.3341439 :EIG00241: 0.3355992 0.3356933 0.3365087 0.3378102 0.3378881 :EIG00246: 0.3385368 0.3394165 0.3436116 0.3445695 0.3461171 :EIG00251: 0.3468762 0.3474550 0.3539511 0.3600972 0.3602234 :EIG00256: 0.3630728 0.3643189 0.3685919 0.3718434 0.3723168 :EIG00261: 0.3734614 0.3756367 0.3794740 0.3814652 0.3816054 :EIG00266: 0.3844527 0.3861495 0.3906830 0.3927521 0.3935340 :EIG00271: 0.3953800 0.3958037 0.3961234 0.3977658 0.3989688 :EIG00276: 0.3994476 0.3996339 0.3998020 0.4021465 0.4027116 :EIG00281: 0.4081894 0.4082903 0.4148022 0.4148159 0.4812172 :EIG00286: 0.4812521 0.4874243 0.4876079 0.4960385 0.4962361 :EIG00291: 0.5010869 0.5012847 0.5017612 0.5017766 0.5021740 :EIG00296: 0.5022424 0.5774071 0.5777004 0.5780637 0.5784548 :EIG00301: 0.5793020 0.5801965 0.5803636 0.5805426 0.6606201 :EIG00306: 0.6606345 0.6614221 0.6615527 0.6855970 0.6904292 :EIG00311: 0.6931784 0.6933444 0.7647650 0.7679554 0.7720277 :EIG00316: 0.7778172 0.7834844 0.7836822 0.7874669 0.7901631 :EIG00321: 0.7908757 0.7971457 0.8000700 0.8155263 0.8407451 :EIG00326: 0.8407786 0.8561703 0.8562328 0.8808891 0.8809619 :EIG00331: 0.8843803 0.8969173 0.9019291 0.9027050 0.9042116 :EIG00336: 0.9127606 0.9202482 0.9229268 0.9404324 0.9582837 :EIG00341: 0.9674191 0.9675800 0.9675950 0.9677931 0.9693782 :EIG00346: 0.9695738 0.9700446 0.9705098 0.9852649 1.0017436 :EIG00351: 1.0031763 1.0046679 1.0060740 1.0065270 1.0159631 :EIG00356: 1.0165660 1.0170451 1.0170704 1.0220542 1.0222923 :EIG00361: 1.0223057 1.0223799 1.0275838 1.0306412 1.0321949 :EIG00366: 1.0398937 1.0470364 1.0534117 1.0561940 1.0563240 :EIG00371: 1.0772448 1.0778156 1.0921080 1.1004716 1.1099155 :EIG00376: 1.1156489 1.1237263 1.1249734 1.1419219 1.1463118 :EIG00381: 1.1463726 1.1486977 1.1494047 1.1519409 1.1596134 :EIG00386: 1.1716775 1.1722433 1.1742386 1.1750675 1.1755541 :EIG00391: 1.1766482 1.1769390 1.1776097 1.1785893 1.1788250 :EIG00396: 1.1806071 1.1892171 1.1894056 1.1900292 1.1929695 :EIG00401: 1.1930095 1.1933950 1.1937947 1.1946777 1.2014051 :EIG00406: 1.2080549 1.2136303 1.2160298 1.2441302 1.2448542 :EIG00411: 1.2769012 1.2790447 1.2817686 1.2853727 1.2874001 :EIG00416: 1.2956481 1.2985681 1.3107011 1.3244889 1.3274420 :EIG00421: 1.3351363 1.3385175 1.3407834 1.3417331 1.3446653 :EIG00426: 1.3592798 1.3603442 1.3905413 1.4081785 1.4082342 :EIG00431: 1.4083418 1.4083466 1.4231608 1.4232795 1.4416139 :EIG00436: 1.4432726 1.4617344 1.4654170 1.4661019 1.4715765 :EIG00441: 1.4720389 1.4734907 1.4875448 1.4931537 1.4951303 :EIG00446: 1.4979938 1.4997816 1.5147354 1.5293020 1.5357712 :EIG00451: 1.5384424 1.5442121 1.5583240 1.5607398 1.5622455 :EIG00456: 1.5630299 1.5632126 1.5677033 1.5692613 1.5699759 :EIG00461: 1.5726802 1.5732951 1.5751047 1.5752096 1.5948410 :EIG00466: 1.5969397 1.6148309 1.6198069 1.6238502 1.6362287 :EIG00471: 1.6505708 1.6509105 1.6606220 1.6711899 1.6771349 :EIG00476: 1.6826634 1.6831771 1.6860838 1.6877803 1.7015994 :EIG00481: 1.7133804 1.7190937 1.7274701 1.7491780 1.7717103 :EIG00486: 1.7745237 1.8005956 1.8008867 1.8044253 1.8056191 :EIG00491: 1.8213619 1.8229414 1.8286193 1.8318782 1.8320339 :EIG00496: 1.8515394 1.8568160 1.8579725 1.8690396 1.8794949 :EIG00501: 1.8950684 1.9016388 1.9023796 1.9076950 1.9112169 :EIG00506: 1.9114468 1.9257791 1.9407360 1.9440971 1.9470051 :EIG00511: 1.9487441 1.9499832 1.9606617 1.9617351 1.9725517 :EIG00516: 1.9787575 1.9801229 1.9824907 1.9866890 1.9964402 :EIG00521: 2.0051100 2.0113793 2.0120327 2.0122304 2.0187624 :EIG00526: 2.0189831 2.0231432 2.0277015 2.0297097 2.0308404 :EIG00531: 2.0336386 2.0361316 2.0399897 2.0410360 2.0412009 :EIG00536: 2.0442992 2.0476736 2.0506258 2.0555030 2.0589164 :EIG00541: 2.0606337 2.0697573 2.0775047 2.0783785 2.0852423 :EIG00546: 2.0868185 2.0899038 2.0931708 2.0973733 2.0993030 :EIG00551: 2.1021388 2.1032075 2.1035797 2.1106833 2.1111699 :EIG00556: 2.1148822 2.1155805 2.1164074 2.1165692 2.1265019 :EIG00561: 2.1276942 2.1292697 2.1299269 2.1414377 2.1426958 :EIG00566: 2.1448560 2.1486839 2.1554530 2.1646421 2.1708494 :EIG00571: 2.1737104 2.1817063 2.1956785 2.1972354 2.2056450 :EIG00576: 2.2271993 2.2536513 2.2556467 2.2621883 2.2649455 :EIG00581: 2.2652228 2.2715575 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786852 2.2797161 2.2951267 2.2960662 2.2981216 :EIG00591: 2.2982658 2.3056890 2.3073655 2.3120466 2.3130775 :EIG00596: 2.3167560 2.3172437 2.3178632 2.3322184 2.3348101 :EIG00601: 2.3431154 2.3484458 2.3493512 2.3508344 2.3570719 :EIG00606: 2.3577002 2.3592364 2.3614925 2.3617295 2.3631052 :EIG00611: 2.3684986 2.3732379 2.3798243 2.3812823 2.3886449 :EIG00616: 2.3923426 2.3996200 2.3997770 2.4005981 2.4025615 :EIG00621: 2.4066482 2.4125240 2.4135096 2.4152638 2.4171930 :EIG00626: 2.4186600 2.4233359 2.4234352 2.4367451 2.4367647 :EIG00631: 2.4403734 2.4419815 2.4460383 2.4468422 2.4599237 :EIG00636: 2.4629454 2.4638999 2.4642553 2.4729479 2.4754659 :EIG00641: 2.4770100 2.4796626 2.4816427 2.4861019 2.4889150 :EIG00646: 2.4889920 2.4957808 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984454 -6.2984454 -6.2984427 -6.2984427 -6.2984425 -6.2984425 -6.2984401 -6.2984401 -6.2981443 -6.2981443 -6.2981442 -6.2981442 -6.2981428 -6.2981428 -6.2981427 -6.2981427 -3.8134768 -3.8134768 -3.8134512 -3.8134512 -3.8134390 -3.8134390 -3.8134110 -3.8134110 -3.8134104 -3.8134104 -3.8134028 -3.8134028 -3.8133979 -3.8133979 -3.8133917 -3.8133917 -3.8133056 -3.8133056 -3.8133004 -3.8133004 -3.8132909 -3.8132909 -3.8132833 -3.8132833 -3.8132299 -3.8132299 -3.8132246 -3.8132246 -3.8132237 -3.8132237 -3.8132227 -3.8132227 -3.8044706 -3.8044706 -3.8044584 -3.8044584 -3.8044533 -3.8044533 -3.8044443 -3.8044443 -3.8044416 -3.8044416 -3.8044390 -3.8044390 -3.8044363 -3.8044363 -3.8044208 -3.8044208 -3.7062388 -3.7062387 -3.7060807 -3.7060806 -3.7059594 -3.7059593 -3.7059367 -3.7059366 -3.7052157 -3.7052157 -3.7050932 -3.7050932 -3.7050913 -3.7050912 -3.7049281 -3.7049280 -3.5868009 -3.5868009 -3.5867801 -3.5867801 -3.5867654 -3.5867654 -3.5867453 -3.5867453 -3.5867132 -3.5867132 -3.5867036 -3.5867036 -3.5867011 -3.5867011 -3.5866971 -3.5866971 -3.5826999 -3.5826999 -3.5826854 -3.5826854 -3.5826827 -3.5826827 -3.5826509 -3.5826509 -3.5826348 -3.5826348 -3.5826273 -3.5826273 -3.5826256 -3.5826256 -3.5826232 -3.5826232 -3.5815357 -3.5815357 -3.5815275 -3.5815275 -3.5815172 -3.5815172 -3.5815145 -3.5815145 -3.5814910 -3.5814910 -3.5814797 -3.5814797 -3.5814775 -3.5814775 -3.5814716 -3.5814716 -3.5739696 -3.5739696 -3.5739583 -3.5739583 -3.5739535 -3.5739535 -3.5739471 -3.5739471 -3.5739434 -3.5739434 -3.5739398 -3.5739398 -3.5739335 -3.5739335 -3.5739128 -3.5739128 -2.8440732 -2.8440732 -2.8440171 -2.8440171 -2.8439850 -2.8439850 -2.8439256 -2.8439256 -2.8414943 -2.8414943 -2.8414520 -2.8414520 -2.8414431 -2.8414430 -2.8414318 -2.8414318 -2.8387066 -2.8387066 -2.8386461 -2.8386461 -2.8386115 -2.8386114 -2.8385981 -2.8385981 -2.8383582 -2.8383581 -2.8383474 -2.8383473 -2.8383142 -2.8383142 -2.8383001 -2.8383001 -1.9415868 -1.9415868 -1.9413339 -1.9413339 -1.9409149 -1.9409149 -1.9405448 -1.9405448 -1.9377519 -1.9377519 -1.9373915 -1.9373915 -1.9370270 -1.9370270 -1.9369009 -1.9369009 -1.9367830 -1.9367830 -1.9367695 -1.9367695 -1.9367088 -1.9367088 -1.9365764 -1.9365764 -1.9358730 -1.9358730 -1.9358698 -1.9358698 -1.9358669 -1.9358669 -1.9358654 -1.9358654 -0.8936214 -0.8936214 -0.8928230 -0.8928230 -0.8917139 -0.8917139 -0.8909493 -0.8909493 -0.8347676 -0.8347676 -0.8347646 -0.8347646 -0.8346644 -0.8346644 -0.8346630 -0.8346630 -0.8044183 -0.8044183 -0.8044029 -0.8044029 -0.8043614 -0.8043614 -0.8043192 -0.8043192 -0.7980991 -0.7980990 -0.7980686 -0.7980686 -0.7980548 -0.7980548 -0.7980414 -0.7980414 -0.7487169 -0.7487169 -0.7477087 -0.7477087 -0.7434980 -0.7434980 -0.7423187 -0.7423187 -0.7423120 -0.7423120 -0.7403298 -0.7403298 -0.7403117 -0.7403117 -0.7360583 -0.7360583 -0.7259951 -0.7259951 -0.7245930 -0.7245930 -0.7245804 -0.7245804 -0.7238143 -0.7238143 -0.7225078 -0.7225078 -0.7224669 -0.7224669 -0.7207742 -0.7207742 -0.7205634 -0.7205634 -0.6760860 -0.6760860 -0.6760814 -0.6760814 -0.6743463 -0.6743463 -0.6742929 -0.6742929 -0.6640018 -0.6640018 -0.6636403 -0.6636403 -0.6628803 -0.6628803 -0.6615426 -0.6615426 -0.6594325 -0.6594324 -0.6589932 -0.6589932 -0.6573412 -0.6573412 -0.6569192 -0.6569192 -0.6552337 -0.6552337 -0.6551363 -0.6551363 -0.6546192 -0.6546192 -0.6544670 -0.6544670 -0.6110525 -0.6110525 -0.6110492 -0.6110492 -0.6109175 -0.6109175 -0.6109150 -0.6109150 -0.5946742 -0.5946742 -0.5945436 -0.5945436 -0.5940248 -0.5940248 -0.5936238 -0.5936238 -0.5924833 -0.5924833 -0.5917534 -0.5917534 -0.5916134 -0.5916134 -0.5902611 -0.5902611 -0.5852602 -0.5852602 -0.5847244 -0.5847244 -0.5845055 -0.5845055 -0.5835817 -0.5835817 -0.5823654 -0.5823654 -0.5814378 -0.5814378 -0.5796364 -0.5796363 -0.5786349 -0.5786349 -0.5780008 -0.5780008 -0.5774497 -0.5774497 -0.5759090 -0.5759090 -0.5751570 -0.5751570 -0.5725195 -0.5725195 -0.5724439 -0.5724439 -0.5716972 -0.5716972 -0.5716009 -0.5716009 -0.5646748 -0.5646748 -0.5593544 -0.5593544 -0.5573911 -0.5573911 -0.5572772 -0.5572772 -0.0346053 -0.0346053 -0.0345966 -0.0345966 -0.0345956 -0.0345956 -0.0345733 -0.0345733 -0.0313179 -0.0313179 -0.0313074 -0.0313074 -0.0312968 -0.0312968 -0.0312953 -0.0312953 0.0589411 0.0589411 0.0589487 0.0589487 0.0603156 0.0603156 0.0603172 0.0603173 0.1326908 0.1326908 0.1326922 0.1326922 0.1329568 0.1329568 0.1329745 0.1329745 0.1462114 0.1462114 0.1462707 0.1462707 0.1464323 0.1464323 0.1464882 0.1464882 0.1579825 0.1579825 0.1583027 0.1583027 0.1600754 0.1600754 0.1621926 0.1621926 0.1725512 0.1725512 0.1727979 0.1727979 0.1734266 0.1734266 0.1739089 0.1739089 0.1748375 0.1748375 0.1755238 0.1755238 0.1757948 0.1757948 0.1758280 0.1758280 0.2055901 0.2055901 0.2059087 0.2059087 0.2064662 0.2064662 0.2069590 0.2069590 0.2285083 0.2285084 0.2366075 0.2366075 0.2455120 0.2455120 0.2490485 0.2490485 0.2603249 0.2603249 0.2607654 0.2607654 0.2628716 0.2628716 0.2650167 0.2650167 0.2730989 0.2730989 0.2733885 0.2733885 0.2740558 0.2740558 0.2743279 0.2743279 0.3098340 0.3098340 0.3101658 0.3101658 0.3169333 0.3169333 0.3180887 0.3180887 0.3312849 0.3312849 0.3317393 0.3317393 0.3333545 0.3333545 0.3338534 0.3338534 0.3338787 0.3338787 0.3344302 0.3344302 0.3357347 0.3357347 0.3369861 0.3369862 0.3387978 0.3387978 0.3394529 0.3394529 0.3401342 0.3401343 0.3442286 0.3442286 0.3447750 0.3447750 0.3455769 0.3455769 0.3465377 0.3465377 0.3474727 0.3474727 0.3542200 0.3542200 0.3583270 0.3583270 0.3586591 0.3586591 0.3615511 0.3615511 0.3626505 0.3626505 0.3691039 0.3691039 0.3719815 0.3719816 0.3723810 0.3723810 0.3734404 0.3734404 0.3756767 0.3756767 0.3779404 0.3779404 0.3799338 0.3799338 0.3807508 0.3807509 0.3842428 0.3842429 0.3846918 0.3846918 0.3906133 0.3906133 0.3920700 0.3920700 0.3925363 0.3925363 0.3946980 0.3946980 0.3949711 0.3949711 0.3969580 0.3969581 0.3970366 0.3970366 0.3989521 0.3989521 0.3999160 0.3999160 0.4001419 0.4001419 0.4009942 0.4009942 0.4021322 0.4021322 0.4037350 0.4037350 0.4081589 0.4081589 0.4083350 0.4083350 0.4147616 0.4147616 0.4148746 0.4148746 0.4707142 0.4707142 0.4771151 0.4771151 0.4848057 0.4848057 0.4885551 0.4885551 0.4903335 0.4903335 0.4939273 0.4939273 0.4985210 0.4985210 0.5007019 0.5007019 0.5085531 0.5085531 0.5094191 0.5094191 0.5125438 0.5125438 0.5159855 0.5159855 0.5613797 0.5613797 0.5619999 0.5619999 0.5625932 0.5625932 0.5627838 0.5627838 0.5922752 0.5922752 0.5929376 0.5929376 0.5934631 0.5934631 0.5935295 0.5935295 0.6645388 0.6645388 0.6645843 0.6645843 0.6653215 0.6653215 0.6653428 0.6653428 0.6900500 0.6900500 0.6951960 0.6951960 0.6982282 0.6982282 0.6985296 0.6985296 0.7647689 0.7647689 0.7683231 0.7683231 0.7720460 0.7720460 0.7779817 0.7779817 0.7839755 0.7839755 0.7864779 0.7864779 0.7918245 0.7918245 0.7945436 0.7945436 0.7949986 0.7949986 0.7972054 0.7972054 0.8014906 0.8014906 0.8155713 0.8155713 0.8408027 0.8408027 0.8408529 0.8408529 0.8563037 0.8563037 0.8563805 0.8563805 0.8810607 0.8810607 0.8811526 0.8811526 0.8843713 0.8843713 0.8968495 0.8968495 0.9021293 0.9021293 0.9029168 0.9029168 0.9042189 0.9042189 0.9127307 0.9127307 0.9202573 0.9202573 0.9229120 0.9229120 0.9404444 0.9404444 0.9583023 0.9583023 0.9673976 0.9673976 0.9675707 0.9675707 0.9676325 0.9676325 0.9677834 0.9677834 0.9732439 0.9732439 0.9734744 0.9734744 0.9739595 0.9739595 0.9744157 0.9744157 0.9852829 0.9852829 1.0017094 1.0017094 1.0031890 1.0031890 1.0045650 1.0045650 1.0059151 1.0059151 1.0064990 1.0064990 1.0159046 1.0159046 1.0160250 1.0160250 1.0173403 1.0173403 1.0182411 1.0182411 1.0221739 1.0221739 1.0223469 1.0223469 1.0225878 1.0225878 1.0226536 1.0226536 1.0277256 1.0277256 1.0307244 1.0307244 1.0324183 1.0324183 1.0401020 1.0401020 1.0473277 1.0473277 1.0535713 1.0535713 1.0563147 1.0563147 1.0564880 1.0564880 1.0772434 1.0772434 1.0779069 1.0779069 1.0920992 1.0920992 1.1004637 1.1004637 1.1098830 1.1098830 1.1155685 1.1155685 1.1228949 1.1228949 1.1257711 1.1257711 1.1420456 1.1420456 1.1460998 1.1460998 1.1462474 1.1462474 1.1488796 1.1488796 1.1496303 1.1496303 1.1523891 1.1523891 1.1598403 1.1598403 1.1717184 1.1717184 1.1722181 1.1722181 1.1742968 1.1742968 1.1747561 1.1747561 1.1757897 1.1757897 1.1768088 1.1768088 1.1768466 1.1768466 1.1777528 1.1777528 1.1787437 1.1787438 1.1789244 1.1789244 1.1806567 1.1806567 1.1890439 1.1890439 1.1893701 1.1893701 1.1900383 1.1900383 1.1927846 1.1927846 1.1931386 1.1931386 1.1934364 1.1934364 1.1938560 1.1938560 1.1948865 1.1948865 1.2014057 1.2014057 1.2083365 1.2083365 1.2134915 1.2134915 1.2163817 1.2163817 1.2440758 1.2440758 1.2449891 1.2449891 1.2768950 1.2768950 1.2790539 1.2790539 1.2817477 1.2817477 1.2853843 1.2853843 1.2873730 1.2873730 1.2956680 1.2956680 1.2985898 1.2985898 1.3107152 1.3107152 1.3244632 1.3244632 1.3273758 1.3273758 1.3351801 1.3351801 1.3384868 1.3384868 1.3408078 1.3408078 1.3417539 1.3417539 1.3446843 1.3446843 1.3592590 1.3592590 1.3603444 1.3603444 1.3905577 1.3905577 1.4082232 1.4082232 1.4082361 1.4082361 1.4083798 1.4083798 1.4083967 1.4083967 1.4221997 1.4221997 1.4222950 1.4222950 1.4401042 1.4401042 1.4426326 1.4426326 1.4603814 1.4603814 1.4656071 1.4656071 1.4665594 1.4665594 1.4699835 1.4699835 1.4713428 1.4713428 1.4721221 1.4721221 1.4825751 1.4825751 1.4877700 1.4877700 1.4938596 1.4938596 1.4948276 1.4948276 1.4968155 1.4968155 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232556 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043314.0399 1.0272 1.0271 1.0246 0.6741 1.2468 0.7313 1.2697 1.2698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0312 -6.1742 5.8412 -3.1107 0.2201 -0.3577 14.0006 -3.6775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1365 0.2044 0.1327 0.2282 4.8232 0.4239 0.0393 0.2497 QXX QXY QYY QZZ UP TO R :VZZ001: -2.34852 -0.00184 -2.36214 4.71066 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232561 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043314.0399 1.0272 1.0271 1.0246 0.6741 1.2468 0.7313 1.2696 1.2698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0311 -6.1744 5.8412 -3.1107 0.2184 -0.3603 14.0006 -3.6775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1365 0.2036 0.1327 0.2285 4.8249 0.4237 0.0393 0.2497 QXX QXY QYY QZZ UP TO R :VZZ002: -2.35170 0.00191 -2.35967 4.71138 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537765 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9186 -1.9328 5.2494 -0.6200 0.0103 -0.4442 0.0016 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0334 0.2896 0.1586 0.2939 0.1503 0.2796 0.0127 0.2802 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20261 3.28222 3.18496 -6.38757 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538013 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9184 -1.9327 5.2496 -0.6196 0.0104 -0.4401 0.0016 -0.5891 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0334 0.2945 0.1584 0.2941 0.1506 0.2789 0.0126 0.2786 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18506 3.31123 3.21205 -6.39711 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537804 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9186 -1.9328 5.2495 -0.6200 0.0103 -0.4470 0.0016 -0.5949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0334 0.2894 0.1586 0.2941 0.1504 0.2796 0.0127 0.2800 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20512 -3.28115 3.18345 -6.38857 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538066 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9184 -1.9327 5.2498 -0.6196 0.0104 -0.4411 0.0016 -0.5902 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0334 0.2941 0.1582 0.2943 0.1507 0.2790 0.0126 0.2785 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18716 -3.31080 3.21019 -6.39735 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568815 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6680 -0.7119 0.1574 -0.1375 0.0028 -1.1833 0.0007 -1.5960 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0293 0.2186 3.6955 0.2549 0.0112 0.3785 0.0027 0.3912 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80947 0.07769 -3.80877 7.61825 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568910 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6681 -0.7117 0.1609 -0.1356 0.0028 -1.1853 0.0007 -1.6013 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0292 0.2191 3.6922 0.2535 0.0113 0.3779 0.0027 0.3905 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82885 0.04522 -3.83706 7.66591 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568857 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6680 -0.7120 0.1549 -0.1394 0.0028 -1.1881 0.0007 -1.5998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0294 0.2177 3.6980 0.2547 0.0113 0.3780 0.0027 0.3908 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80731 -0.04703 -3.80936 7.61667 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568928 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6681 -0.7117 0.1631 -0.1340 0.0028 -1.1819 0.0007 -1.5980 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0292 0.2203 3.6901 0.2538 0.0112 0.3785 0.0027 0.3909 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82813 -0.07864 -3.83673 7.66485 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697074 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6576 -0.8115 0.2384 -0.1600 0.0064 -1.6299 0.0018 -2.1586 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0368 0.2592 3.7127 0.2781 0.0317 0.4238 0.0079 0.3972 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13096 -8.36019 3.13044 -6.26140 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697094 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6576 -0.8115 0.2394 -0.1595 0.0064 -1.6300 0.0018 -2.1600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0368 0.2595 3.7117 0.2783 0.0317 0.4238 0.0079 0.3971 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13076 -8.36069 3.13016 -6.26092 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.008121 :SUM : SUM OF EIGENVALUES = -766.009977422 :XSUM : SUM OF EIGENVALUES = -766.570351421 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1286823382 Phidc= 93.8352030528 Eimp-TrlogGimp= -42.9795324202 Tr(Sigma*G)/2-Phidc= -50.7065207146 = 17.5252846009 sum_i Sigma_oo(i)*n(i)/2= 43.3688149763 *n/2= 44.0881672677 :EORB -29.8148868726 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 24.026407980 0.000000000 0.000000000 24.026407980 :1S 001: 1S -5586.651339369 Ry :2S 001: 2S -975.842845019 Ry :2PP001: 2P* -934.623330797 Ry :2P 001: 2P -814.978654742 Ry :3S 001: 3S -227.562192498 Ry :3PP001: 3P* -209.124521994 Ry :3P 001: 3P -182.925084276 Ry :3DD001: 3D* -152.196853610 Ry :3D 001: 3D -146.536136107 Ry :4S 001: 4S -47.857669391 Ry :4PP001: 4P* -40.081478450 Ry :4P 001: 4P -33.885008246 Ry :4DD001: 4D* -21.153481000 Ry :4D 001: 4D -20.003327596 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.050013291 0.000000000 0.000000000 -24.050013291 :1S 002: 1S -5586.651363651 Ry :2S 002: 2S -975.842870180 Ry :2PP002: 2P* -934.623355779 Ry :2P 002: 2P -814.978679838 Ry :3S 002: 3S -227.562217329 Ry :3PP002: 3P* -209.124546939 Ry :3P 002: 3P -182.925108932 Ry :3DD002: 3D* -152.196878675 Ry :3D 002: 3D -146.536161114 Ry :4S 002: 4S -47.857686046 Ry :4PP002: 4P* -40.081494958 Ry :4P 002: 4P -33.885023469 Ry :4DD002: 4D* -21.153495890 Ry :4D 002: 4D -20.003342090 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.455875852 0.000000000 0.000000000 94.455875852 :1S 003: 1S -1169.832093359 Ry :2S 003: 2S -157.442730928 Ry :2PP003: 2P* -143.180997296 Ry :2P 003: 2P -138.152986997 Ry :3S 003: 3S -23.441578622 Ry :3PP003: 3P* -18.262799980 Ry :3P 003: 3P -17.492036514 Ry :3DD003: 3D* -8.405193045 Ry :3D 003: 3D -8.270698797 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.771071874 0.000000000 0.000000000 86.771071874 :1S 004: 1S -1169.831816103 Ry :2S 004: 2S -157.442437528 Ry :2PP004: 2P* -143.180705439 Ry :2P 004: 2P -138.152694838 Ry :3S 004: 3S -23.441281526 Ry :3PP004: 3P* -18.262502725 Ry :3P 004: 3P -17.491739057 Ry :3DD004: 3D* -8.404894471 Ry :3D 004: 3D -8.270400151 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.719805215 0.000000000 0.000000000 94.719805215 :1S 005: 1S -1169.832109483 Ry :2S 005: 2S -157.442746354 Ry :2PP005: 2P* -143.181012821 Ry :2P 005: 2P -138.153002504 Ry :3S 005: 3S -23.441593464 Ry :3PP005: 3P* -18.262814825 Ry :3P 005: 3P -17.492051341 Ry :3DD005: 3D* -8.405207852 Ry :3D 005: 3D -8.270713598 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.656106459 0.000000000 0.000000000 86.656106459 :1S 006: 1S -1169.831826398 Ry :2S 006: 2S -157.442448294 Ry :2PP006: 2P* -143.180716115 Ry :2P 006: 2P -138.152705529 Ry :3S 006: 3S -23.441293343 Ry :3PP006: 3P* -18.262514531 Ry :3P 006: 3P -17.491750890 Ry :3DD006: 3D* -8.404906264 Ry :3D 006: 3D -8.270411953 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.761713912 0.000000000 0.000000000 265.761713912 :1S 007: 1S -36.591504948 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.589260571 0.000000000 0.000000000 266.589260571 :1S 008: 1S -36.591303274 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.787047384 0.000000000 0.000000000 265.787047384 :1S 009: 1S -36.591531494 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.567979030 0.000000000 0.000000000 266.567979030 :1S 010: 1S -36.591323832 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.644602527 -180.049579591 -180.063198337 -1.807509289 :1S 011: 1S -36.638231507 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.633898850 -180.056263374 -180.041420772 1.803127769 :1S 012: 1S -36.638234949 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.734131 0.000000 5496469.104888 5504166.839019 :RTO002: 2 7697.723877 0.000000 5496469.112438 5504166.836315 :RTO003: 3 163.938116 0.000000 72195.838577 72359.776694 :RTO004: 4 163.918284 0.000000 72195.839415 72359.757699 :RTO005: 5 163.937965 0.000000 72195.838621 72359.776585 :RTO006: 6 163.918057 0.000000 72195.839362 72359.757419 :RTO007: 7 15.118578 0.000000 304.084542 319.203120 :RTO008: 8 15.117497 0.000000 304.084639 319.202136 :RTO009: 9 15.118893 0.000000 304.084551 319.203444 :RTO010: 10 15.117578 0.000000 304.084636 319.202214 :RTO011: 11 14.964441 0.000000 304.065510 319.029951 :RTO012: 12 14.964514 0.000000 304.065514 319.030027 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2845151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2325425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2325473 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5375919 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378405 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376314 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378935 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688147 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689096 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688575 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689279 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970741 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00409 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711880 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335534 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335521 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376560 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378825 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376518 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378833 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688790 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689617 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688715 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689544 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970902 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970884 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008094 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000532 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000268 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000188 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000129 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000846 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000617 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000202 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000401 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000395 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000193 :DIS : CHARGE DISTANCE ( 0.0008212 for atom 1 spin 1) 0.0001476 :BIG check (qbig,qrms,qtot) 0.274D-03 0.220D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 22 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.291E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 3.843E-04 % Step History 1 4.8224E-02 5.9642E-01 1.3053E-01 1.0000E+00 2 5.5574E-02 7.8691E-01 2.2086E-01 1.0000E+00 3 6.7375E-02 3.4692E+00 2.0973E-01 1.0000E+00 4 5.4053E-02 1.7377E-01 5.4633E-02 1.0000E+00 5 5.8509E-02 1.3638E+00 3.1917E-01 1.0000E+00 6 5.1150E-02 7.7961E-01 2.3696E-01 1.0000E+00 7 5.3171E-02 4.6113E+00 3.1154E-01 1.0000E+00 8 4.0421E-02 4.6113E+00 5.8412E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 14 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -1.205038E-02 0.000000E+00 -4.669201E-03 5.332313E+00 5.315225E+00 0.000000E+00 2 -1.736848E-03 4.419436E-03 -6.046520E-04 2.456511E+00 2.448633E+00 0.000000E+00 3 -1.736848E-03 -4.419436E-03 -8.236466E-04 1.466448E-01 1.534651E-01 0.000000E+00 4 7.935261E-04 0.000000E+00 -2.603366E-03 3.704404E-02 3.760059E-02 0.000000E+00 5 1.639166E-04 1.101320E-04 1.328027E-03 1.310192E-02 1.501246E-02 0.000000E+00 6 1.639166E-04 -1.101320E-04 -1.412377E-03 8.515789E-03 9.749177E-03 0.000000E+00 7 8.727980E-07 0.000000E+00 -7.305179E-04 1.211346E-03 1.218169E-03 0.000000E+00 8 1.005285E-04 0.000000E+00 -4.785579E-03 4.658006E-03 4.795590E-03 0.000000E+00 :INFO : / 0.218D+02 0.443D+03 :INFO : Ratio Explained 4.823E-06 Expected diagonalization 5.9788E+00 2.8206E-03 :INFO : Singular value 5.315E+00 Weight 1.000E+00 Projections -6.741E-04 -1.982E-03 :INFO : Singular value 2.449E+00 Weight 1.000E+00 Projections 4.102E-04 -7.394E-04 :INFO : Singular value 1.535E-01 Weight 9.997E-01 Projections 1.596E-03 -7.698E-04 :INFO : Singular value 3.760E-02 Weight 9.944E-01 Projections 5.882E-04 -4.735E-05 :INFO : Singular value 1.503E-02 Weight 9.660E-01 Projections 1.481E-03 -1.474E-03 :INFO : Singular value 9.735E-03 Weight 9.226E-01 Projections 5.454E-04 6.864E-05 :INFO : Singular value 4.795E-03 Weight 7.430E-01 Projections 1.308E-03 -6.723E-04 :INFO : Singular value 1.218E-03 Weight 1.571E-01 Projections -3.245E-04 -3.495E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 61.02 1.739E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 172.84 1.503E+02 :INFOA : Angle MSEC to MSR1 Cauchy -0.57 :INFO : Bounds 0.369D-01 0.200D+00 0.208D+01 0.369D-01 :DIRM : MEMORY 8/8 RESCALE 3.59 RED 0.879 PRED 0.058 NEXT 0.072 COND 6.10E-01 :INFOA : Angle MSEC to MSR1 Full 67.39 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.353E-06 |PRATT|= 3.459E-03 ANGLE= 54.1 DEGREES :DIRQ : |MSR1|= 1.393E-05 |PRATT|= 3.249E-03 ANGLE= 75.8 DEGREES :DIR : |MSR1|= 1.492E-05 |PRATT|= 4.746E-03 ANGLE= 72.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.82E-03 GREED: 0.037 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335531 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335518 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378820 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376532 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378859 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688786 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689614 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970894 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970873 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27818060 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.839 0.000 0.000 -6.839 partial forces :FOR002: 2.ATOM 6.805 0.000 0.000 6.805 partial forces :FOR003: 3.ATOM 2.856 0.000 0.000 2.856 partial forces :FOR004: 4.ATOM 2.538 0.000 0.000 2.538 partial forces :FOR005: 5.ATOM 2.823 0.000 0.000 2.823 partial forces :FOR006: 6.ATOM 2.545 0.000 0.000 2.545 partial forces :FOR007: 7.ATOM 83.183 0.000 0.000 -83.183 partial forces :FOR008: 8.ATOM 83.834 0.000 0.000 -83.834 partial forces :FOR009: 9.ATOM 83.207 0.000 0.000 -83.207 partial forces :FOR010: 10.ATOM 83.798 0.000 0.000 -83.798 partial forces :FOR011: 11.ATOM 84.668 59.867 59.866 0.838 partial forces :FOR012: 12.ATOM 84.652 59.855 59.855 -0.816 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.839 partial forces :FCA002: 2.ATOM 0.000 0.000 6.805 partial forces :FCA003: 3.ATOM 0.000 0.000 2.856 partial forces :FCA004: 4.ATOM 0.000 0.000 2.538 partial forces :FCA005: 5.ATOM 0.000 0.000 2.823 partial forces :FCA006: 6.ATOM 0.000 0.000 2.545 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.183 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.834 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.207 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.798 partial forces :FCA011: 11.ATOM 59.867 59.866 0.838 partial forces :FCA012: 12.ATOM 59.855 59.855 -0.816 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.839403958 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.804677361 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.855687232 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.537656322 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.822541408 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.544890920 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.182570958 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.833717188 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.206836327 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.798461284 partial forces :FGL011: 11.ATOM 59.866930004 59.865936997 0.837996682 partial forces :FGL012: 12.ATOM 59.854949569 59.855259755 -0.815761855 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE104:104. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53472 *10**21 V / m**2 V20 TOT/SRF= 3.92718 -0.07047 V22 TOT/SRF= 0.00842 0.00004 V22M TOT/SRF= -0.00196 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25894 -0.00196 0.00000 -2.25871 0.00000 0.00000 -0.00196 -2.27578 0.00000 0.00000 -2.27601 0.00000 0.00000 0.00000 4.53472 0.00000 0.00000 4.53472 MAIN DIRECTIONS OF THE EFG 1.0000 0.1149 0.0000 -0.1149 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00381 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52350 *10**21 V / m**2 V20 TOT/SRF= 3.91747 -0.07049 V22 TOT/SRF= 0.00249 0.00002 V22M TOT/SRF= 0.00198 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25926 0.00198 0.00000 -2.25857 0.00000 0.00000 0.00198 -2.26424 0.00000 0.00000 -2.26493 0.00000 0.00000 0.00000 4.52350 0.00000 0.00000 4.52350 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3492 0.0000 0.3492 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 19.2 :ETA002: ASYMM. ETA = 0.00141 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51029 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00860 0.00009 V22M TOT/SRF= 3.30284 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21604 3.30284 0.00000 6.51029 0.00000 0.00000 3.30284 3.19884 0.00000 0.00000 -0.09541 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97069 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54371 *10**21 V / m**2 V20 TOT/SRF= -5.56351 -0.03583 V22 TOT/SRF= -0.01318 -0.00009 V22M TOT/SRF= 3.33160 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33160 0.00000 -0.11953 0.00000 0.00000 3.33160 3.22527 0.00000 0.00000 6.54371 0.00000 0.00000 0.00000 -6.42419 0.00000 0.00000 -6.42419 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50913 *10**21 V / m**2 V20 TOT/SRF= -5.55570 -0.03580 V22 TOT/SRF= 0.01139 0.00009 V22M TOT/SRF= -3.30153 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21897 -3.30153 0.00000 6.50913 0.00000 0.00000 -3.30153 3.19620 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41517 0.00000 0.00000 -6.41517 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54375 *10**21 V / m**2 V20 TOT/SRF= -5.56407 -0.03583 V22 TOT/SRF= -0.01214 -0.00007 V22M TOT/SRF= -3.33131 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20028 -3.33131 0.00000 -0.11891 0.00000 0.00000 -3.33131 3.22456 0.00000 0.00000 6.54375 0.00000 0.00000 0.00000 -6.42484 0.00000 0.00000 -6.42484 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24788 *10**21 V / m**2 V20 TOT/SRF= 7.14288 0.51744 V22 TOT/SRF= -0.00017 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12412 0.07796 0.00000 -4.20190 0.00000 0.00000 0.07796 -4.12377 0.00000 0.00000 -4.04598 0.00000 0.00000 0.00000 8.24788 0.00000 0.00000 8.24788 MAIN DIRECTIONS OF THE EFG 1.0000 0.9978 0.0000 -0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29614 *10**21 V / m**2 V20 TOT/SRF= 7.18467 0.51785 V22 TOT/SRF= 0.00394 -0.00008 V22M TOT/SRF= 0.04570 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14413 0.04570 0.00000 -4.10220 0.00000 0.00000 0.04570 -4.15201 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29614 0.00000 0.00000 8.29614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9174 0.0000 0.9174 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24717 *10**21 V / m**2 V20 TOT/SRF= 7.14226 0.51742 V22 TOT/SRF= 0.00137 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12222 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12496 0.00000 0.00000 -4.17108 0.00000 0.00000 0.00000 8.24717 0.00000 0.00000 8.24717 MAIN DIRECTIONS OF THE EFG 1.0000 0.9715 0.0000 -0.9715 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29498 *10**21 V / m**2 V20 TOT/SRF= 7.18367 0.51784 V22 TOT/SRF= 0.00397 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14352 -0.07895 0.00000 -4.06844 0.00000 0.00000 -0.07895 -4.15147 0.00000 0.00000 -4.22654 0.00000 0.00000 0.00000 8.29498 0.00000 0.00000 8.29498 MAIN DIRECTIONS OF THE EFG 1.0000 0.9509 0.0000 -0.9509 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75664 *10**21 V / m**2 V20 TOT/SRF= -5.94863 -0.47972 V22 TOT/SRF= 0.00012 -0.00000 V22M TOT/SRF= -9.32216 -0.87275 V21 TOT/SRF= -0.07627 -0.00080 V21M TOT/SRF= -0.11414 -0.00142 3.43457 -9.32216 -0.07627 12.75664 0.00000 0.00000 -9.32216 3.43432 -0.11414 0.00000 -5.86957 0.00000 -0.07627 -0.11414 -6.86889 0.00000 0.00000 -6.88706 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75674 *10**21 V / m**2 V20 TOT/SRF= -5.94804 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32260 -0.87276 V21 TOT/SRF= 0.07431 0.00076 V21M TOT/SRF= 0.11667 0.00146 3.43454 -9.32260 0.07431 12.75674 0.00000 0.00000 -9.32260 3.43366 0.11667 0.00000 -5.87022 0.00000 0.07431 0.11667 -6.86820 0.00000 0.00000 -6.88652 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0968 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.789807079 0.000000000 0.000000000 -30.789807079 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.917768675 0.000000000 0.000000000 30.917768675 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.601349087 0.000000000 0.000000000 -91.601349087 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.241919973 0.000000000 0.000000000 -84.241919973 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.870480327 0.000000000 0.000000000 -91.870480327 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.075669806 0.000000000 0.000000000 -84.075669806 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.942403939 0.000000000 0.000000000 -348.942403939 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.422655807 0.000000000 0.000000000 -350.422655807 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 349.000317117 0.000000000 0.000000000 -349.000317117 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.371581684 0.000000000 0.000000000 -350.371581684 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.315186412 239.918089947 239.931531050 2.639366090 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.283611258 239.910242289 239.894881764 -2.624922158 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254494E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254494E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254493E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254493E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534012E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534012E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540122E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540122E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534070E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534070E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540046E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540046E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234633E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234633E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212446E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212446E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234961E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234961E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212455E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212455E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444533E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444533E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444516E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444516E-02 :DEN : DENSITY INTEGRAL = -154607.59806173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 149 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 149 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 172 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 174 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 177 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 198 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 196 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984459 -6.2984431 -6.2984429 -6.2984406 -6.2981448 :EIG00006: -6.2981447 -6.2981432 -6.2981432 -3.6852756 -3.6852639 :EIG00011: -3.6852619 -3.6852569 -3.6852481 -3.6852467 -3.6852297 :EIG00016: -3.6852266 -3.6851819 -3.6851794 -3.6851785 -3.6851759 :EIG00021: -3.6851681 -3.6851634 -3.6851615 -3.6851602 -3.6851190 :EIG00026: -3.6850842 -3.6850687 -3.6850651 -3.6850579 -3.6850434 :EIG00031: -3.6850417 -3.6850261 -3.6784735 -3.6784684 -3.6784653 :EIG00036: -3.6784542 -3.6784284 -3.6784201 -3.6784190 -3.6784167 :EIG00041: -3.6771283 -3.6771160 -3.6771116 -3.6771085 -3.6771062 :EIG00046: -3.6771017 -3.6770979 -3.6770942 -3.6770937 -3.6770911 :EIG00051: -3.6770873 -3.6770850 -3.6770798 -3.6770727 -3.6770701 :EIG00056: -3.6770682 -3.6681481 -3.6681478 -3.6681450 -3.6681378 :EIG00061: -3.6681337 -3.6681211 -3.6681024 -3.6680812 -3.1243969 :EIG00066: -3.1243932 -3.1243923 -3.1243869 -3.1243719 -3.1243674 :EIG00071: -3.1243613 -3.1243553 -3.1230632 -3.1230611 -3.1230333 :EIG00076: -3.1230322 -3.1230223 -3.1230151 -3.1230150 -3.1230046 :EIG00081: -3.1184669 -3.1184400 -3.1184337 -3.1184003 -3.1183760 :EIG00086: -3.1183758 -3.1183581 -3.1183581 -1.9415864 -1.9413344 :EIG00091: -1.9409175 -1.9405494 -1.9377517 -1.9373931 -1.9370295 :EIG00096: -1.9369022 -1.9367825 -1.9367689 -1.9367090 -1.9365785 :EIG00101: -1.9358724 -1.9358692 -1.9358663 -1.9358648 -0.8931882 :EIG00106: -0.8923886 -0.8912742 -0.8905029 -0.8340951 -0.8340914 :EIG00111: -0.8339969 -0.8339940 -0.8016279 -0.8015874 -0.8015682 :EIG00116: -0.8014588 -0.8005845 -0.8005681 -0.8004652 -0.8004632 :EIG00121: -0.7471478 -0.7459529 -0.7415848 -0.7413385 -0.7413312 :EIG00126: -0.7392423 -0.7392411 -0.7339968 -0.7250808 -0.7229407 :EIG00131: -0.7229385 -0.7220326 -0.7205070 -0.7205059 -0.7196703 :EIG00136: -0.7195523 -0.6442106 -0.6442092 -0.6416868 -0.6416673 :EIG00141: -0.6372536 -0.6372159 -0.6322354 -0.6322210 -0.6277986 :EIG00146: -0.6277937 -0.6258221 -0.6258207 -0.6236689 -0.6236546 :EIG00151: -0.6223654 -0.6223216 -0.6200625 -0.6199449 -0.6176866 :EIG00156: -0.6174921 -0.6144563 -0.6142025 -0.6141070 -0.6119090 :EIG00161: -0.6090631 -0.6078737 -0.6042433 -0.6023633 -0.6017117 :EIG00166: -0.6014045 -0.6013444 -0.6011119 -0.6002954 -0.5980836 :EIG00171: -0.5979865 -0.5969851 -0.5964686 -0.5960805 -0.5960594 :EIG00176: -0.5947884 -0.5920163 -0.5919834 -0.5896724 -0.5896265 :EIG00181: -0.5799882 -0.5748095 -0.5740371 -0.5731644 -0.0333160 :EIG00186: -0.0333080 -0.0333066 -0.0332801 -0.0286469 -0.0286343 :EIG00191: -0.0286256 -0.0286207 0.0583961 0.0584032 0.0597160 :EIG00196: 0.0597164 0.1404250 0.1404442 0.1413021 0.1413662 :EIG00201: 0.1431661 0.1432210 0.1442027 0.1442133 0.1613229 :EIG00206: 0.1617600 0.1638471 0.1663416 0.1693391 0.1693407 :EIG00211: 0.1727007 0.1727010 0.1871966 0.1873970 0.1879508 :EIG00216: 0.1885511 0.1917653 0.1921160 0.1926143 0.1929919 :EIG00221: 0.2249213 0.2340690 0.2448116 0.2496259 0.2687185 :EIG00226: 0.2687960 0.2692728 0.2693078 0.2697311 0.2701799 :EIG00231: 0.2706994 0.2724195 0.3100167 0.3103169 0.3173831 :EIG00236: 0.3184663 0.3318092 0.3318613 0.3333546 0.3341436 :EIG00241: 0.3355985 0.3356927 0.3365081 0.3378096 0.3378879 :EIG00246: 0.3385365 0.3394155 0.3436105 0.3445690 0.3461166 :EIG00251: 0.3468757 0.3474545 0.3539502 0.3600973 0.3602234 :EIG00256: 0.3630727 0.3643187 0.3685914 0.3718433 0.3723167 :EIG00261: 0.3734613 0.3756363 0.3794738 0.3814649 0.3816051 :EIG00266: 0.3844525 0.3861489 0.3906831 0.3927521 0.3935339 :EIG00271: 0.3953799 0.3958035 0.3961233 0.3977658 0.3989687 :EIG00276: 0.3994473 0.3996338 0.3998018 0.4021466 0.4027118 :EIG00281: 0.4081894 0.4082902 0.4148021 0.4148159 0.4812172 :EIG00286: 0.4812522 0.4874243 0.4876079 0.4960385 0.4962361 :EIG00291: 0.5010869 0.5012846 0.5017606 0.5017760 0.5021734 :EIG00296: 0.5022418 0.5774064 0.5776998 0.5780631 0.5784541 :EIG00301: 0.5793013 0.5801958 0.5803630 0.5805420 0.6606194 :EIG00306: 0.6606338 0.6614214 0.6615520 0.6855967 0.6904289 :EIG00311: 0.6931779 0.6933440 0.7647653 0.7679554 0.7720280 :EIG00316: 0.7778173 0.7834844 0.7836825 0.7874667 0.7901629 :EIG00321: 0.7908755 0.7971460 0.8000701 0.8155266 0.8407454 :EIG00326: 0.8407789 0.8561706 0.8562331 0.8808894 0.8809622 :EIG00331: 0.8843805 0.8969176 0.9019294 0.9027054 0.9042116 :EIG00336: 0.9127608 0.9202483 0.9229269 0.9404325 0.9582838 :EIG00341: 0.9674194 0.9675803 0.9675953 0.9677933 0.9693774 :EIG00346: 0.9695729 0.9700437 0.9705089 0.9852648 1.0017437 :EIG00351: 1.0031765 1.0046681 1.0060742 1.0065271 1.0159635 :EIG00356: 1.0165664 1.0170454 1.0170707 1.0220544 1.0222925 :EIG00361: 1.0223059 1.0223801 1.0275842 1.0306411 1.0321953 :EIG00366: 1.0398941 1.0470368 1.0534116 1.0561941 1.0563240 :EIG00371: 1.0772448 1.0778156 1.0921083 1.1004720 1.1099158 :EIG00376: 1.1156492 1.1237264 1.1249735 1.1419221 1.1463120 :EIG00381: 1.1463728 1.1486978 1.1494049 1.1519411 1.1596137 :EIG00386: 1.1716778 1.1722436 1.1742388 1.1750678 1.1755544 :EIG00391: 1.1766485 1.1769394 1.1776099 1.1785896 1.1788254 :EIG00396: 1.1806074 1.1892175 1.1894059 1.1900295 1.1929698 :EIG00401: 1.1930099 1.1933954 1.1937949 1.1946779 1.2014054 :EIG00406: 1.2080551 1.2136305 1.2160300 1.2441304 1.2448543 :EIG00411: 1.2769013 1.2790448 1.2817687 1.2853728 1.2874002 :EIG00416: 1.2956482 1.2985681 1.3107009 1.3244890 1.3274421 :EIG00421: 1.3351365 1.3385177 1.3407835 1.3417332 1.3446652 :EIG00426: 1.3592800 1.3603444 1.3905413 1.4081779 1.4082336 :EIG00431: 1.4083412 1.4083460 1.4231610 1.4232797 1.4416141 :EIG00436: 1.4432728 1.4617344 1.4654172 1.4661017 1.4715767 :EIG00441: 1.4720390 1.4734904 1.4875445 1.4931534 1.4951303 :EIG00446: 1.4979938 1.4997817 1.5147354 1.5293020 1.5357712 :EIG00451: 1.5384425 1.5442121 1.5583239 1.5607396 1.5622453 :EIG00456: 1.5630296 1.5632123 1.5677030 1.5692611 1.5699756 :EIG00461: 1.5726799 1.5732948 1.5751045 1.5752094 1.5948409 :EIG00466: 1.5969396 1.6148309 1.6198067 1.6238502 1.6362287 :EIG00471: 1.6505707 1.6509104 1.6606218 1.6711899 1.6771351 :EIG00476: 1.6826633 1.6831770 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133804 1.7190939 1.7274702 1.7491780 1.7717104 :EIG00486: 1.7745238 1.8005956 1.8008868 1.8044253 1.8056191 :EIG00491: 1.8213619 1.8229414 1.8286192 1.8318783 1.8320340 :EIG00496: 1.8515394 1.8568161 1.8579726 1.8690396 1.8794949 :EIG00501: 1.8950684 1.9016389 1.9023796 1.9076951 1.9112168 :EIG00506: 1.9114468 1.9257791 1.9407360 1.9440972 1.9470051 :EIG00511: 1.9487441 1.9499832 1.9606618 1.9617351 1.9725518 :EIG00516: 1.9787575 1.9801229 1.9824908 1.9866892 1.9964404 :EIG00521: 2.0051102 2.0113795 2.0120328 2.0122304 2.0187625 :EIG00526: 2.0189831 2.0231434 2.0277016 2.0297098 2.0308405 :EIG00531: 2.0336388 2.0361318 2.0399898 2.0410360 2.0412011 :EIG00536: 2.0442994 2.0476737 2.0506260 2.0555031 2.0589165 :EIG00541: 2.0606336 2.0697573 2.0775048 2.0783786 2.0852425 :EIG00546: 2.0868186 2.0899039 2.0931709 2.0973735 2.0993031 :EIG00551: 2.1021390 2.1032074 2.1035799 2.1106834 2.1111701 :EIG00556: 2.1148824 2.1155805 2.1164075 2.1165692 2.1265017 :EIG00561: 2.1276942 2.1292696 2.1299268 2.1414375 2.1426959 :EIG00566: 2.1448560 2.1486839 2.1554530 2.1646422 2.1708494 :EIG00571: 2.1737105 2.1817063 2.1956787 2.1972356 2.2056453 :EIG00576: 2.2271995 2.2536514 2.2556467 2.2621884 2.2649456 :EIG00581: 2.2652229 2.2715575 2.2730251 2.2765436 2.2785086 :EIG00586: 2.2786853 2.2797162 2.2951268 2.2960663 2.2981218 :EIG00591: 2.2982659 2.3056891 2.3073656 2.3120467 2.3130776 :EIG00596: 2.3167561 2.3172439 2.3178633 2.3322186 2.3348103 :EIG00601: 2.3431155 2.3484460 2.3493513 2.3508345 2.3570720 :EIG00606: 2.3577004 2.3592365 2.3614927 2.3617297 2.3631054 :EIG00611: 2.3684988 2.3732381 2.3798245 2.3812824 2.3886451 :EIG00616: 2.3923428 2.3996200 2.3997771 2.4005982 2.4025615 :EIG00621: 2.4066483 2.4125241 2.4135097 2.4152638 2.4171931 :EIG00626: 2.4186600 2.4233361 2.4234353 2.4367453 2.4367648 :EIG00631: 2.4403736 2.4419817 2.4460384 2.4468423 2.4599238 :EIG00636: 2.4629456 2.4639000 2.4642554 2.4729479 2.4754661 :EIG00641: 2.4770100 2.4796627 2.4816428 2.4861021 2.4889151 :EIG00646: 2.4889921 2.4957809 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984459 -6.2984459 -6.2984431 -6.2984431 -6.2984429 -6.2984429 -6.2984406 -6.2984406 -6.2981448 -6.2981448 -6.2981447 -6.2981447 -6.2981432 -6.2981432 -6.2981432 -6.2981432 -3.8134767 -3.8134766 -3.8134510 -3.8134510 -3.8134387 -3.8134387 -3.8134111 -3.8134111 -3.8134106 -3.8134106 -3.8134022 -3.8134022 -3.8133980 -3.8133980 -3.8133922 -3.8133922 -3.8133053 -3.8133053 -3.8133001 -3.8133001 -3.8132906 -3.8132906 -3.8132830 -3.8132830 -3.8132299 -3.8132299 -3.8132247 -3.8132247 -3.8132238 -3.8132238 -3.8132228 -3.8132228 -3.8044702 -3.8044702 -3.8044578 -3.8044578 -3.8044525 -3.8044525 -3.8044444 -3.8044444 -3.8044417 -3.8044417 -3.8044393 -3.8044393 -3.8044365 -3.8044365 -3.8044212 -3.8044212 -3.7062393 -3.7062392 -3.7060812 -3.7060811 -3.7059598 -3.7059598 -3.7059371 -3.7059371 -3.7052162 -3.7052161 -3.7050937 -3.7050936 -3.7050918 -3.7050918 -3.7049285 -3.7049285 -3.5868008 -3.5868008 -3.5867799 -3.5867799 -3.5867652 -3.5867652 -3.5867451 -3.5867451 -3.5867133 -3.5867133 -3.5867036 -3.5867036 -3.5867011 -3.5867011 -3.5866973 -3.5866973 -3.5826997 -3.5826997 -3.5826853 -3.5826853 -3.5826825 -3.5826825 -3.5826506 -3.5826506 -3.5826349 -3.5826349 -3.5826273 -3.5826273 -3.5826256 -3.5826256 -3.5826235 -3.5826235 -3.5815355 -3.5815355 -3.5815271 -3.5815271 -3.5815167 -3.5815167 -3.5815143 -3.5815143 -3.5814913 -3.5814913 -3.5814797 -3.5814797 -3.5814776 -3.5814776 -3.5814718 -3.5814718 -3.5739692 -3.5739692 -3.5739577 -3.5739577 -3.5739530 -3.5739530 -3.5739471 -3.5739471 -3.5739435 -3.5739435 -3.5739401 -3.5739401 -3.5739339 -3.5739339 -3.5739130 -3.5739130 -2.8440737 -2.8440737 -2.8440175 -2.8440175 -2.8439855 -2.8439855 -2.8439260 -2.8439260 -2.8414947 -2.8414947 -2.8414525 -2.8414525 -2.8414435 -2.8414435 -2.8414322 -2.8414322 -2.8387072 -2.8387072 -2.8386467 -2.8386466 -2.8386120 -2.8386120 -2.8385987 -2.8385987 -2.8383587 -2.8383587 -2.8383480 -2.8383479 -2.8383148 -2.8383148 -2.8383007 -2.8383006 -1.9415862 -1.9415862 -1.9413332 -1.9413332 -1.9409144 -1.9409144 -1.9405443 -1.9405443 -1.9377513 -1.9377513 -1.9373909 -1.9373909 -1.9370267 -1.9370267 -1.9369006 -1.9369006 -1.9367824 -1.9367824 -1.9367687 -1.9367687 -1.9367079 -1.9367079 -1.9365755 -1.9365755 -1.9358724 -1.9358724 -1.9358692 -1.9358692 -1.9358663 -1.9358663 -1.9358648 -1.9358648 -0.8936224 -0.8936224 -0.8928240 -0.8928240 -0.8917150 -0.8917150 -0.8909504 -0.8909504 -0.8347687 -0.8347687 -0.8347657 -0.8347657 -0.8346655 -0.8346655 -0.8346640 -0.8346640 -0.8044194 -0.8044194 -0.8044040 -0.8044040 -0.8043625 -0.8043625 -0.8043203 -0.8043203 -0.7981000 -0.7981000 -0.7980696 -0.7980696 -0.7980558 -0.7980558 -0.7980424 -0.7980424 -0.7487166 -0.7487166 -0.7477084 -0.7477084 -0.7434977 -0.7434977 -0.7423184 -0.7423184 -0.7423117 -0.7423117 -0.7403296 -0.7403296 -0.7403115 -0.7403115 -0.7360580 -0.7360580 -0.7259948 -0.7259948 -0.7245926 -0.7245926 -0.7245801 -0.7245801 -0.7238140 -0.7238140 -0.7225075 -0.7225075 -0.7224667 -0.7224667 -0.7207739 -0.7207739 -0.7205633 -0.7205632 -0.6760855 -0.6760855 -0.6760809 -0.6760809 -0.6743458 -0.6743458 -0.6742924 -0.6742924 -0.6640013 -0.6640013 -0.6636398 -0.6636398 -0.6628798 -0.6628798 -0.6615422 -0.6615422 -0.6594321 -0.6594321 -0.6589929 -0.6589929 -0.6573409 -0.6573409 -0.6569189 -0.6569189 -0.6552332 -0.6552332 -0.6551358 -0.6551358 -0.6546188 -0.6546188 -0.6544666 -0.6544666 -0.6110520 -0.6110520 -0.6110486 -0.6110486 -0.6109169 -0.6109169 -0.6109145 -0.6109145 -0.5946737 -0.5946737 -0.5945431 -0.5945431 -0.5940243 -0.5940243 -0.5936232 -0.5936232 -0.5924828 -0.5924828 -0.5917530 -0.5917530 -0.5916128 -0.5916128 -0.5902607 -0.5902607 -0.5852597 -0.5852597 -0.5847239 -0.5847239 -0.5845050 -0.5845050 -0.5835812 -0.5835812 -0.5823650 -0.5823650 -0.5814374 -0.5814374 -0.5796360 -0.5796360 -0.5786345 -0.5786345 -0.5780004 -0.5780004 -0.5774493 -0.5774492 -0.5759086 -0.5759086 -0.5751566 -0.5751566 -0.5725192 -0.5725192 -0.5724434 -0.5724434 -0.5716969 -0.5716969 -0.5716003 -0.5716003 -0.5646745 -0.5646745 -0.5593540 -0.5593540 -0.5573907 -0.5573907 -0.5572768 -0.5572768 -0.0346062 -0.0346062 -0.0345976 -0.0345976 -0.0345964 -0.0345964 -0.0345742 -0.0345742 -0.0313188 -0.0313188 -0.0313083 -0.0313083 -0.0312977 -0.0312977 -0.0312962 -0.0312962 0.0589402 0.0589402 0.0589479 0.0589479 0.0603148 0.0603148 0.0603164 0.0603164 0.1326902 0.1326902 0.1326916 0.1326916 0.1329562 0.1329562 0.1329739 0.1329739 0.1462107 0.1462107 0.1462700 0.1462700 0.1464316 0.1464316 0.1464875 0.1464875 0.1579826 0.1579826 0.1583027 0.1583027 0.1600754 0.1600754 0.1621926 0.1621926 0.1725509 0.1725509 0.1727979 0.1727979 0.1734259 0.1734259 0.1739079 0.1739079 0.1748365 0.1748366 0.1755228 0.1755228 0.1757947 0.1757947 0.1758279 0.1758279 0.2055891 0.2055891 0.2059077 0.2059077 0.2064652 0.2064652 0.2069580 0.2069580 0.2285077 0.2285078 0.2366069 0.2366069 0.2455115 0.2455115 0.2490480 0.2490480 0.2603246 0.2603246 0.2607651 0.2607651 0.2628713 0.2628713 0.2650163 0.2650163 0.2730986 0.2730986 0.2733882 0.2733882 0.2740555 0.2740555 0.2743276 0.2743276 0.3098334 0.3098334 0.3101652 0.3101652 0.3169324 0.3169325 0.3180880 0.3180880 0.3312849 0.3312849 0.3317393 0.3317393 0.3333538 0.3333538 0.3338530 0.3338530 0.3338782 0.3338782 0.3344297 0.3344297 0.3357342 0.3357342 0.3369856 0.3369856 0.3387972 0.3387972 0.3394525 0.3394525 0.3401335 0.3401335 0.3442276 0.3442276 0.3447745 0.3447745 0.3455764 0.3455764 0.3465373 0.3465373 0.3474722 0.3474722 0.3542191 0.3542191 0.3583270 0.3583271 0.3586590 0.3586590 0.3615508 0.3615508 0.3626502 0.3626502 0.3691035 0.3691035 0.3719814 0.3719814 0.3723809 0.3723809 0.3734403 0.3734403 0.3756763 0.3756763 0.3779402 0.3779402 0.3799335 0.3799335 0.3807505 0.3807505 0.3842423 0.3842423 0.3846915 0.3846915 0.3906134 0.3906134 0.3920700 0.3920700 0.3925362 0.3925362 0.3946979 0.3946979 0.3949711 0.3949711 0.3969580 0.3969580 0.3970366 0.3970366 0.3989520 0.3989520 0.3999157 0.3999157 0.4001417 0.4001417 0.4009942 0.4009942 0.4021323 0.4021323 0.4037351 0.4037351 0.4081589 0.4081589 0.4083350 0.4083350 0.4147615 0.4147615 0.4148745 0.4148745 0.4707142 0.4707142 0.4771152 0.4771152 0.4848057 0.4848057 0.4885550 0.4885550 0.4903335 0.4903335 0.4939271 0.4939271 0.4985207 0.4985207 0.5007014 0.5007014 0.5085526 0.5085526 0.5094187 0.5094187 0.5125435 0.5125435 0.5159853 0.5159853 0.5613791 0.5613791 0.5619993 0.5619993 0.5625926 0.5625926 0.5627832 0.5627832 0.5922746 0.5922746 0.5929370 0.5929370 0.5934625 0.5934625 0.5935289 0.5935289 0.6645381 0.6645381 0.6645836 0.6645836 0.6653208 0.6653208 0.6653421 0.6653421 0.6900497 0.6900497 0.6951957 0.6951957 0.6982278 0.6982278 0.6985291 0.6985291 0.7647692 0.7647692 0.7683231 0.7683231 0.7720464 0.7720464 0.7779818 0.7779818 0.7839758 0.7839758 0.7864779 0.7864779 0.7918242 0.7918242 0.7945434 0.7945434 0.7949984 0.7949984 0.7972056 0.7972056 0.8014907 0.8014907 0.8155716 0.8155716 0.8408030 0.8408030 0.8408532 0.8408532 0.8563040 0.8563040 0.8563808 0.8563808 0.8810610 0.8810610 0.8811529 0.8811529 0.8843715 0.8843715 0.8968498 0.8968498 0.9021296 0.9021296 0.9029171 0.9029171 0.9042189 0.9042189 0.9127309 0.9127309 0.9202573 0.9202573 0.9229121 0.9229121 0.9404445 0.9404445 0.9583024 0.9583024 0.9673979 0.9673979 0.9675710 0.9675710 0.9676327 0.9676328 0.9677837 0.9677837 0.9732431 0.9732431 0.9734736 0.9734736 0.9739587 0.9739587 0.9744149 0.9744149 0.9852828 0.9852828 1.0017094 1.0017095 1.0031892 1.0031892 1.0045653 1.0045653 1.0059153 1.0059153 1.0064991 1.0064991 1.0159050 1.0159050 1.0160253 1.0160253 1.0173406 1.0173406 1.0182414 1.0182414 1.0221742 1.0221742 1.0223471 1.0223471 1.0225880 1.0225880 1.0226538 1.0226538 1.0277260 1.0277260 1.0307244 1.0307244 1.0324186 1.0324186 1.0401024 1.0401024 1.0473280 1.0473280 1.0535711 1.0535711 1.0563147 1.0563147 1.0564880 1.0564880 1.0772434 1.0772434 1.0779069 1.0779069 1.0920996 1.0920996 1.1004640 1.1004640 1.1098833 1.1098833 1.1155689 1.1155689 1.1228950 1.1228950 1.1257712 1.1257712 1.1420458 1.1420458 1.1461001 1.1461001 1.1462475 1.1462475 1.1488798 1.1488798 1.1496306 1.1496306 1.1523894 1.1523894 1.1598406 1.1598406 1.1717187 1.1717187 1.1722184 1.1722184 1.1742970 1.1742970 1.1747564 1.1747564 1.1757901 1.1757901 1.1768091 1.1768091 1.1768470 1.1768470 1.1777530 1.1777530 1.1787440 1.1787440 1.1789247 1.1789247 1.1806570 1.1806570 1.1890443 1.1890443 1.1893704 1.1893704 1.1900386 1.1900386 1.1927849 1.1927849 1.1931389 1.1931389 1.1934368 1.1934368 1.1938562 1.1938562 1.1948868 1.1948868 1.2014059 1.2014059 1.2083368 1.2083368 1.2134917 1.2134917 1.2163819 1.2163819 1.2440760 1.2440760 1.2449893 1.2449893 1.2768951 1.2768951 1.2790540 1.2790540 1.2817478 1.2817478 1.2853845 1.2853845 1.2873732 1.2873732 1.2956680 1.2956680 1.2985899 1.2985899 1.3107151 1.3107151 1.3244634 1.3244634 1.3273759 1.3273759 1.3351802 1.3351802 1.3384869 1.3384869 1.3408079 1.3408079 1.3417540 1.3417540 1.3446842 1.3446842 1.3592591 1.3592591 1.3603445 1.3603445 1.3905577 1.3905577 1.4082225 1.4082225 1.4082355 1.4082355 1.4083791 1.4083791 1.4083961 1.4083961 1.4221999 1.4221999 1.4222952 1.4222952 1.4401044 1.4401044 1.4426327 1.4426327 1.4603814 1.4603814 1.4656072 1.4656072 1.4665594 1.4665594 1.4699832 1.4699832 1.4713430 1.4713430 1.4721222 1.4721222 1.4825749 1.4825749 1.4877699 1.4877699 1.4938595 1.4938595 1.4948275 1.4948275 1.4968155 1.4968155 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.234163 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.044914.0399 1.0272 1.0271 1.0246 0.6741 1.2466 0.7313 1.2705 1.2707 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0233 -6.1980 5.8350 -3.1139 0.6427 -0.1411 13.9991 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1443 0.1988 0.1388 0.2254 4.4022 0.4101 0.0408 0.2582 QXX QXY QYY QZZ UP TO R :VZZ001: -2.30240 -0.00188 -2.31623 4.61863 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.234167 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044914.0399 1.0272 1.0271 1.0246 0.6742 1.2466 0.7313 1.2705 1.2707 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0234 -6.1978 5.8351 -3.1139 0.6427 -0.1411 13.9991 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1442 0.1981 0.1388 0.2252 4.4022 0.4098 0.0407 0.2581 QXX QXY QYY QZZ UP TO R :VZZ002: -2.30553 0.00182 -2.31363 4.61915 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537811 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9177 -1.9337 5.2496 -0.6200 0.0081 -0.5572 0.0014 -0.6574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0343 0.3014 0.1584 0.3019 0.1525 0.2873 0.0128 0.2895 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20258 3.28254 3.18468 -6.38726 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538056 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9177 -1.9334 5.2492 -0.6197 0.0080 -0.5661 0.0014 -0.6634 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0341 0.3050 0.1588 0.3022 0.1531 0.2884 0.0128 0.2883 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18507 3.31145 3.21228 -6.39735 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537905 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9177 -1.9337 5.2496 -0.6200 0.0081 -0.5593 0.0014 -0.6572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3004 0.1585 0.3019 0.1526 0.2869 0.0128 0.2888 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20502 -3.28143 3.18307 -6.38809 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538010 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4080 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9177 -1.9334 5.2492 -0.6197 0.0079 -0.5687 0.0014 -0.6618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0341 0.3049 0.1588 0.3023 0.1531 0.2881 0.0128 0.2881 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18715 -3.31108 3.21043 -6.39758 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568892 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6669 -0.7124 0.0695 -0.2737 0.0040 -0.8360 0.0010 -1.1014 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0305 0.2304 3.7835 0.2674 0.0101 0.3606 0.0024 0.3718 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80980 0.07758 -3.80907 7.61887 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568987 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0141 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6670 -0.7121 0.0747 -0.2560 0.0040 -0.8349 0.0010 -1.1011 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0303 0.2271 3.7785 0.2674 0.0101 0.3604 0.0024 0.3720 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82915 0.04533 -3.83738 7.66652 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568907 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6669 -0.7124 0.0692 -0.2745 0.0040 -0.8361 0.0010 -1.1010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0304 0.2285 3.7838 0.2664 0.0101 0.3597 0.0024 0.3712 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80776 -0.04714 -3.80978 7.61754 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568974 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0141 0.0034 1.3352 1.3353 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6670 -0.7122 0.0747 -0.2561 0.0040 -0.8356 0.0010 -1.1013 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0303 0.2274 3.7785 0.2674 0.0101 0.3608 0.0024 0.3725 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82854 -0.07853 -3.83715 7.66569 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697154 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6567 -0.8119 0.1144 -0.3047 0.0082 -1.2785 0.0022 -1.7779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0377 0.2636 3.8368 0.2811 0.0299 0.4175 0.0075 0.3833 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13172 -8.36161 3.13120 -6.26293 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697177 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6567 -0.8119 0.1137 -0.3066 0.0082 -1.2790 0.0022 -1.7787 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0377 0.2640 3.8374 0.2812 0.0299 0.4174 0.0075 0.3831 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13153 -8.36212 3.13092 -6.26245 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.026594 :SUM : SUM OF EIGENVALUES = -766.001106904 :XSUM : SUM OF EIGENVALUES = -766.570427212 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1255751091 Phidc= 93.834024136 Eimp-TrlogGimp= -42.9552420163 Tr(Sigma*G)/2-Phidc= -50.7084490269 = 17.5247313219 sum_i Sigma_oo(i)*n(i)/2= 43.3652822591 *n/2= 44.0862214969 :EORB -29.8160206994 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.979622152 0.000000000 0.000000000 23.979622152 :1S 001: 1S -5586.651339426 Ry :2S 001: 2S -975.842845193 Ry :2PP001: 2P* -934.623330945 Ry :2P 001: 2P -814.978654907 Ry :3S 001: 3S -227.562192885 Ry :3PP001: 3P* -209.124522365 Ry :3P 001: 3P -182.925084669 Ry :3DD001: 3D* -152.196853966 Ry :3D 001: 3D -146.536136470 Ry :4S 001: 4S -47.857669990 Ry :4PP001: 4P* -40.081479047 Ry :4P 001: 4P -33.885008855 Ry :4DD001: 4D* -21.153481606 Ry :4D 001: 4D -20.003328205 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.087877910 0.000000000 0.000000000 -24.087877910 :1S 002: 1S -5586.651360900 Ry :2S 002: 2S -975.842867530 Ry :2PP002: 2P* -934.623353104 Ry :2P 002: 2P -814.978677180 Ry :3S 002: 3S -227.562215038 Ry :3PP002: 3P* -209.124544613 Ry :3P 002: 3P -182.925106670 Ry :3DD002: 3D* -152.196876313 Ry :3D 002: 3D -146.536158769 Ry :4S 002: 4S -47.857684934 Ry :4PP002: 4P* -40.081493859 Ry :4P 002: 4P -33.885022524 Ry :4DD002: 4D* -21.153494978 Ry :4D 002: 4D -20.003341224 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.456584079 0.000000000 0.000000000 94.456584079 :1S 003: 1S -1169.832096510 Ry :2S 003: 2S -157.442734019 Ry :2PP003: 2P* -143.181000396 Ry :2P 003: 2P -138.152990095 Ry :3S 003: 3S -23.441581628 Ry :3PP003: 3P* -18.262802987 Ry :3P 003: 3P -17.492039518 Ry :3DD003: 3D* -8.405196049 Ry :3D 003: 3D -8.270701800 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.777317915 0.000000000 0.000000000 86.777317915 :1S 004: 1S -1169.831818884 Ry :2S 004: 2S -157.442440272 Ry :2PP004: 2P* -143.180708189 Ry :2P 004: 2P -138.152697587 Ry :3S 004: 3S -23.441284212 Ry :3PP004: 3P* -18.262505410 Ry :3P 004: 3P -17.491741741 Ry :3DD004: 3D* -8.404897156 Ry :3D 004: 3D -8.270402835 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.699894554 0.000000000 0.000000000 94.699894554 :1S 005: 1S -1169.832105103 Ry :2S 005: 2S -157.442742129 Ry :2PP005: 2P* -143.181008570 Ry :2P 005: 2P -138.152998258 Ry :3S 005: 3S -23.441589483 Ry :3PP005: 3P* -18.262810842 Ry :3P 005: 3P -17.492047366 Ry :3DD005: 3D* -8.405203874 Ry :3D 005: 3D -8.270709622 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.629605752 0.000000000 0.000000000 86.629605752 :1S 006: 1S -1169.831820232 Ry :2S 006: 2S -157.442442405 Ry :2PP006: 2P* -143.180710180 Ry :2P 006: 2P -138.152699602 Ry :3S 006: 3S -23.441287904 Ry :3PP006: 3P* -18.262509089 Ry :3P 006: 3P -17.491745461 Ry :3DD006: 3D* -8.404900829 Ry :3D 006: 3D -8.270406522 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.761693851 0.000000000 0.000000000 265.761693851 :1S 007: 1S -36.591508103 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.589164321 0.000000000 0.000000000 266.589164321 :1S 008: 1S -36.591306160 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.788438514 0.000000000 0.000000000 265.788438514 :1S 009: 1S -36.591528031 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.569540931 0.000000000 0.000000000 266.569540931 :1S 010: 1S -36.591319723 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.645763652 -180.050496285 -180.063938370 -1.806054232 :1S 011: 1S -36.638233108 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.633657433 -180.056001708 -180.041327427 1.804484718 :1S 012: 1S -36.638237580 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.730510 0.000000 5496469.104583 5504166.835093 :RTO002: 2 7697.720761 0.000000 5496469.111168 5504166.831930 :RTO003: 3 163.938077 0.000000 72195.838583 72359.776659 :RTO004: 4 163.918266 0.000000 72195.839419 72359.757685 :RTO005: 5 163.938056 0.000000 72195.838606 72359.776662 :RTO006: 6 163.918180 0.000000 72195.839336 72359.757515 :RTO007: 7 15.118693 0.000000 304.084543 319.203235 :RTO008: 8 15.117614 0.000000 304.084640 319.202254 :RTO009: 9 15.118793 0.000000 304.084551 319.203344 :RTO010: 10 15.117447 0.000000 304.084636 319.202083 :RTO011: 11 14.964468 0.000000 304.065510 319.029978 :RTO012: 12 14.964558 0.000000 304.065514 319.030072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2877902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2341495 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2341537 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376384 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5377323 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378366 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688922 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689872 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5689075 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689736 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971544 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971773 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.02306 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335531 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335518 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378820 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376532 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378859 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688786 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689614 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970894 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970873 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004365 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004383 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000186 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000129 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000591 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000382 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000136 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000260 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000376 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000220 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000638 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000896 :DIS : CHARGE DISTANCE ( 0.0004383 for atom 2 spin 1) 0.0001007 :BIG check (qbig,qrms,qtot) 0.146D-03 0.122D-03 0.101D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 23 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 8.801E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 2.249E-04 % Step History 1 5.5574E-02 7.8691E-01 2.2086E-01 1.0000E+00 2 6.7375E-02 3.4692E+00 2.0973E-01 1.0000E+00 3 5.4053E-02 1.7377E-01 5.4633E-02 1.0000E+00 4 5.8509E-02 1.3638E+00 3.1917E-01 1.0000E+00 5 5.1150E-02 7.7961E-01 2.3696E-01 1.0000E+00 6 5.3171E-02 4.6113E+00 3.1154E-01 1.0000E+00 7 4.0421E-02 8.7881E-01 5.8412E-02 1.0000E+00 8 3.6935E-02 8.7881E-01 7.2195E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 15 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.024278E-02 0.000000E+00 2.753262E-04 7.334284E+00 7.344504E+00 0.000000E+00 2 -1.637292E-03 0.000000E+00 1.794511E-02 4.045393E-01 4.053381E-01 0.000000E+00 3 1.729390E-03 0.000000E+00 2.377990E-03 1.828571E-01 1.883317E-01 0.000000E+00 4 2.850643E-04 3.061834E-04 -1.647649E-03 5.103647E-02 5.430391E-02 0.000000E+00 5 2.850643E-04 -3.061834E-04 1.762899E-03 1.618427E-02 1.709765E-02 0.000000E+00 6 1.615211E-04 0.000000E+00 -7.809482E-05 8.116962E-03 8.460352E-03 0.000000E+00 7 4.019141E-05 0.000000E+00 -1.906371E-04 2.099337E-03 2.148096E-03 0.000000E+00 8 2.136808E-05 0.000000E+00 6.831429E-04 8.825766E-04 9.446487E-04 0.000000E+00 :INFO : / 0.226D+02 0.362D+03 :INFO : Ratio Explained 3.958E-06 Expected diagonalization 3.1715E+00 3.0129E-03 :INFO : Singular value 7.345E+00 Weight 1.000E+00 Projections -4.270E-04 -1.089E-03 :INFO : Singular value 4.054E-01 Weight 9.999E-01 Projections 2.108E-04 -3.829E-04 :INFO : Singular value 1.883E-01 Weight 9.997E-01 Projections 2.872E-05 -1.533E-04 :INFO : Singular value 5.432E-02 Weight 9.969E-01 Projections 2.573E-04 9.438E-05 :INFO : Singular value 1.710E-02 Weight 9.699E-01 Projections 2.610E-04 1.061E-03 :INFO : Singular value 8.458E-03 Weight 8.874E-01 Projections 1.313E-03 6.443E-04 :INFO : Singular value 2.148E-03 Weight 3.370E-01 Projections 9.633E-04 -3.559E-04 :INFO : Singular value 9.445E-04 Weight 8.948E-02 Projections 3.496E-04 -3.252E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 168.89 1.404E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 168.11 1.124E+02 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.426D-01 0.200D+00 0.128D+01 0.426D-01 :DIRM : MEMORY 8/8 RESCALE 3.51 RED 0.637 PRED 0.072 NEXT 0.117 COND 8.76E-01 :INFOA : Angle MSEC to MSR1 Full 9.07 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.311E-05 |PRATT|= 2.303E-03 ANGLE= 64.6 DEGREES :DIRQ : |MSR1|= 3.469E-05 |PRATT|= 1.902E-03 ANGLE= 96.9 DEGREES :DIR : |MSR1|= 3.708E-05 |PRATT|= 2.987E-03 ANGLE= 87.4 DEGREES :MIX : MSR1 REGULARIZATION: 3.01E-03 GREED: 0.043 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2712138 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378830 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376551 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378876 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688786 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689610 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689557 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970871 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27036065 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.810 0.000 0.000 -6.810 partial forces :FOR002: 2.ATOM 6.830 0.000 0.000 6.830 partial forces :FOR003: 3.ATOM 2.855 0.000 0.000 2.855 partial forces :FOR004: 4.ATOM 2.535 0.000 0.000 2.535 partial forces :FOR005: 5.ATOM 2.829 0.000 0.000 2.829 partial forces :FOR006: 6.ATOM 2.554 0.000 0.000 2.554 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.833 0.000 0.000 -83.833 partial forces :FOR009: 9.ATOM 83.212 0.000 0.000 -83.212 partial forces :FOR010: 10.ATOM 83.802 0.000 0.000 -83.802 partial forces :FOR011: 11.ATOM 84.670 59.868 59.868 0.833 partial forces :FOR012: 12.ATOM 84.650 59.854 59.854 -0.820 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.810 partial forces :FCA002: 2.ATOM 0.000 0.000 6.830 partial forces :FCA003: 3.ATOM 0.000 0.000 2.855 partial forces :FCA004: 4.ATOM 0.000 0.000 2.535 partial forces :FCA005: 5.ATOM 0.000 0.000 2.829 partial forces :FCA006: 6.ATOM 0.000 0.000 2.554 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.833 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.212 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.802 partial forces :FCA011: 11.ATOM 59.868 59.868 0.833 partial forces :FCA012: 12.ATOM 59.854 59.854 -0.820 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.810184927 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.829890765 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.855234992 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.535397942 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.829414227 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.553935946 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.180710088 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.833491486 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.211878603 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.802040753 partial forces :FGL011: 11.ATOM 59.867593662 59.867592680 0.833311858 partial forces :FGL012: 12.ATOM 59.854240581 59.853554337 -0.820437440 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE105:105. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53450 *10**21 V / m**2 V20 TOT/SRF= 3.92699 -0.07047 V22 TOT/SRF= 0.00847 0.00004 V22M TOT/SRF= -0.00194 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25878 -0.00194 0.00000 -2.25856 0.00000 0.00000 -0.00194 -2.27572 0.00000 0.00000 -2.27594 0.00000 0.00000 0.00000 4.53450 0.00000 0.00000 4.53450 MAIN DIRECTIONS OF THE EFG 1.0000 0.1129 0.0000 -0.1129 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.4 :ETA001: ASYMM. ETA = 0.00383 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52282 *10**21 V / m**2 V20 TOT/SRF= 3.91687 -0.07050 V22 TOT/SRF= 0.00244 0.00002 V22M TOT/SRF= 0.00196 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25897 0.00196 0.00000 -2.25828 0.00000 0.00000 0.00196 -2.26384 0.00000 0.00000 -2.26453 0.00000 0.00000 0.00000 4.52282 0.00000 0.00000 4.52282 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3523 0.0000 0.3523 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 19.4 :ETA002: ASYMM. ETA = 0.00138 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55544 -0.03579 V22 TOT/SRF= 0.00855 0.00009 V22M TOT/SRF= 3.30286 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21599 3.30286 0.00000 6.51030 0.00000 0.00000 3.30286 3.19888 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41487 0.00000 0.00000 -6.41487 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54367 *10**21 V / m**2 V20 TOT/SRF= -5.56348 -0.03583 V22 TOT/SRF= -0.01312 -0.00009 V22M TOT/SRF= 3.33157 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19896 3.33157 0.00000 -0.11952 0.00000 0.00000 3.33157 3.22519 0.00000 0.00000 6.54367 0.00000 0.00000 0.00000 -6.42415 0.00000 0.00000 -6.42415 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50908 *10**21 V / m**2 V20 TOT/SRF= -5.55567 -0.03580 V22 TOT/SRF= 0.01143 0.00009 V22M TOT/SRF= -3.30150 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21900 -3.30150 0.00000 6.50908 0.00000 0.00000 -3.30150 3.19613 0.00000 0.00000 -0.09395 0.00000 0.00000 0.00000 -6.41513 0.00000 0.00000 -6.41513 MAIN DIRECTIONS OF THE EFG 1.0000 0.9965 0.0000 -0.9965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01219 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20023 -3.33132 0.00000 -0.11891 0.00000 0.00000 -3.33132 3.22462 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9963 0.0000 0.9963 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24780 *10**21 V / m**2 V20 TOT/SRF= 7.14281 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12408 0.07796 0.00000 -4.20186 0.00000 0.00000 0.07796 -4.12372 0.00000 0.00000 -4.04594 0.00000 0.00000 0.00000 8.24780 0.00000 0.00000 8.24780 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29612 *10**21 V / m**2 V20 TOT/SRF= 7.18465 0.51785 V22 TOT/SRF= 0.00396 -0.00008 V22M TOT/SRF= 0.04570 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14410 0.04570 0.00000 -4.10218 0.00000 0.00000 0.04570 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29612 0.00000 0.00000 8.29612 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9171 0.0000 0.9171 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24715 *10**21 V / m**2 V20 TOT/SRF= 7.14224 0.51742 V22 TOT/SRF= 0.00137 0.00014 V22M TOT/SRF= -0.04747 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12221 -0.04747 0.00000 -4.07608 0.00000 0.00000 -0.04747 -4.12494 0.00000 0.00000 -4.17107 0.00000 0.00000 0.00000 8.24715 0.00000 0.00000 8.24715 MAIN DIRECTIONS OF THE EFG 1.0000 0.9716 0.0000 -0.9716 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29489 *10**21 V / m**2 V20 TOT/SRF= 7.18358 0.51785 V22 TOT/SRF= 0.00397 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14347 -0.07895 0.00000 -4.06840 0.00000 0.00000 -0.07895 -4.15141 0.00000 0.00000 -4.22649 0.00000 0.00000 0.00000 8.29489 0.00000 0.00000 8.29489 MAIN DIRECTIONS OF THE EFG 1.0000 0.9510 0.0000 -0.9510 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75648 *10**21 V / m**2 V20 TOT/SRF= -5.94852 -0.47972 V22 TOT/SRF= 0.00010 -0.00000 V22M TOT/SRF= -9.32207 -0.87275 V21 TOT/SRF= -0.07628 -0.00080 V21M TOT/SRF= -0.11413 -0.00142 3.43448 -9.32207 -0.07628 12.75648 0.00000 0.00000 -9.32207 3.43427 -0.11413 0.00000 -5.86955 0.00000 -0.07628 -0.11413 -6.86875 0.00000 0.00000 -6.88693 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07975 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55255E+00 :EFG012: EFG = 12.75659 *10**21 V / m**2 V20 TOT/SRF= -5.94797 -0.47971 V22 TOT/SRF= 0.00046 -0.00000 V22M TOT/SRF= -9.32248 -0.87276 V21 TOT/SRF= 0.07427 0.00076 V21M TOT/SRF= 0.11665 0.00146 3.43453 -9.32248 0.07427 12.75659 0.00000 0.00000 -9.32248 3.43360 0.11665 0.00000 -5.87015 0.00000 0.07427 0.11665 -6.86813 0.00000 0.00000 -6.88644 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.743126456 0.000000000 0.000000000 -30.743126456 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.965336787 0.000000000 0.000000000 30.965336787 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.633754732 0.000000000 0.000000000 -91.633754732 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.249083103 0.000000000 0.000000000 -84.249083103 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.858863766 0.000000000 0.000000000 -91.858863766 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.092020386 0.000000000 0.000000000 -84.092020386 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.945548550 0.000000000 0.000000000 -348.945548550 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.419516761 0.000000000 0.000000000 -350.419516761 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.999944093 0.000000000 0.000000000 -348.999944093 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.379407201 0.000000000 0.000000000 -350.379407201 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309754263 239.917452911 239.924550142 2.633508289 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.291387301 239.912489012 239.903550767 -2.632383347 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254514E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254514E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254516E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254516E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534036E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534036E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540150E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540150E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534095E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534095E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540072E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540072E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234912E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234912E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212647E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212647E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235173E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235173E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212752E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212752E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444578E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444578E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444565E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444565E-02 :DEN : DENSITY INTEGRAL = -154607.59377749 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 154 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 139 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 165 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 162 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 175 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 166 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 170 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 162 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 170 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 197 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 193 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 188 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984497 -6.2984470 -6.2984468 -6.2984444 -6.2981487 :EIG00006: -6.2981486 -6.2981471 -6.2981471 -3.6852825 -3.6852706 :EIG00011: -3.6852688 -3.6852637 -3.6852548 -3.6852535 -3.6852365 :EIG00016: -3.6852333 -3.6851890 -3.6851864 -3.6851857 -3.6851829 :EIG00021: -3.6851751 -3.6851704 -3.6851685 -3.6851675 -3.6851257 :EIG00026: -3.6850905 -3.6850746 -3.6850723 -3.6850656 -3.6850496 :EIG00031: -3.6850487 -3.6850335 -3.6784802 -3.6784750 -3.6784719 :EIG00036: -3.6784608 -3.6784356 -3.6784272 -3.6784261 -3.6784239 :EIG00041: -3.6771349 -3.6771224 -3.6771179 -3.6771149 -3.6771129 :EIG00046: -3.6771079 -3.6771041 -3.6771015 -3.6771006 -3.6770985 :EIG00051: -3.6770948 -3.6770929 -3.6770865 -3.6770802 -3.6770774 :EIG00056: -3.6770759 -3.6681546 -3.6681540 -3.6681516 -3.6681445 :EIG00061: -3.6681415 -3.6681285 -3.6681096 -3.6680884 -3.1244004 :EIG00066: -3.1243966 -3.1243958 -3.1243903 -3.1243754 -3.1243709 :EIG00071: -3.1243648 -3.1243588 -3.1230666 -3.1230646 -3.1230368 :EIG00076: -3.1230356 -3.1230257 -3.1230186 -3.1230185 -3.1230081 :EIG00081: -3.1184700 -3.1184431 -3.1184368 -3.1184034 -3.1183790 :EIG00086: -3.1183788 -3.1183612 -3.1183611 -1.9415856 -1.9413335 :EIG00091: -1.9409166 -1.9405486 -1.9377509 -1.9373923 -1.9370288 :EIG00096: -1.9369015 -1.9367816 -1.9367680 -1.9367079 -1.9365774 :EIG00101: -1.9358715 -1.9358683 -1.9358654 -1.9358639 -0.8931890 :EIG00106: -0.8923894 -0.8912750 -0.8905037 -0.8340960 -0.8340923 :EIG00111: -0.8339977 -0.8339948 -0.8016286 -0.8015881 -0.8015690 :EIG00116: -0.8014596 -0.8005852 -0.8005689 -0.8004660 -0.8004639 :EIG00121: -0.7471475 -0.7459527 -0.7415846 -0.7413383 -0.7413310 :EIG00126: -0.7392422 -0.7392409 -0.7339966 -0.7250806 -0.7229404 :EIG00131: -0.7229382 -0.7220323 -0.7205068 -0.7205057 -0.7196701 :EIG00136: -0.7195522 -0.6442099 -0.6442084 -0.6416860 -0.6416666 :EIG00141: -0.6372528 -0.6372151 -0.6322347 -0.6322203 -0.6277978 :EIG00146: -0.6277929 -0.6258212 -0.6258201 -0.6236678 -0.6236542 :EIG00151: -0.6223646 -0.6223209 -0.6200617 -0.6199442 -0.6176859 :EIG00156: -0.6174914 -0.6144556 -0.6142017 -0.6141062 -0.6119083 :EIG00161: -0.6090624 -0.6078730 -0.6042427 -0.6023627 -0.6017111 :EIG00166: -0.6014039 -0.6013438 -0.6011112 -0.6002948 -0.5980829 :EIG00171: -0.5979859 -0.5969844 -0.5964680 -0.5960798 -0.5960588 :EIG00176: -0.5947877 -0.5920157 -0.5919829 -0.5896718 -0.5896260 :EIG00181: -0.5799877 -0.5748090 -0.5740365 -0.5731638 -0.0333174 :EIG00186: -0.0333093 -0.0333080 -0.0332815 -0.0286485 -0.0286359 :EIG00191: -0.0286272 -0.0286224 0.0583951 0.0584021 0.0597150 :EIG00196: 0.0597153 0.1404240 0.1404432 0.1413010 0.1413651 :EIG00201: 0.1431651 0.1432199 0.1442016 0.1442122 0.1613225 :EIG00206: 0.1617595 0.1638466 0.1663411 0.1693386 0.1693402 :EIG00211: 0.1727001 0.1727005 0.1871956 0.1873960 0.1879499 :EIG00216: 0.1885501 0.1917643 0.1921151 0.1926134 0.1929910 :EIG00221: 0.2249208 0.2340685 0.2448109 0.2496252 0.2687175 :EIG00226: 0.2687951 0.2692719 0.2693067 0.2697303 0.2701789 :EIG00231: 0.2706984 0.2724187 0.3100162 0.3103165 0.3173826 :EIG00236: 0.3184657 0.3318091 0.3318612 0.3333541 0.3341434 :EIG00241: 0.3355974 0.3356917 0.3365071 0.3378084 0.3378876 :EIG00246: 0.3385363 0.3394149 0.3436097 0.3445686 0.3461159 :EIG00251: 0.3468752 0.3474542 0.3539496 0.3600967 0.3602228 :EIG00256: 0.3630721 0.3643180 0.3685911 0.3718433 0.3723167 :EIG00261: 0.3734612 0.3756360 0.3794732 0.3814644 0.3816045 :EIG00266: 0.3844523 0.3861481 0.3906832 0.3927520 0.3935338 :EIG00271: 0.3953798 0.3958034 0.3961233 0.3977657 0.3989686 :EIG00276: 0.3994471 0.3996337 0.3998016 0.4021466 0.4027119 :EIG00281: 0.4081894 0.4082903 0.4148021 0.4148159 0.4812164 :EIG00286: 0.4812514 0.4874236 0.4876072 0.4960377 0.4962353 :EIG00291: 0.5010861 0.5012838 0.5017583 0.5017737 0.5021711 :EIG00296: 0.5022395 0.5774048 0.5776982 0.5780615 0.5784525 :EIG00301: 0.5792997 0.5801942 0.5803614 0.5805404 0.6606172 :EIG00306: 0.6606316 0.6614192 0.6615498 0.6855955 0.6904274 :EIG00311: 0.6931764 0.6933424 0.7647657 0.7679553 0.7720284 :EIG00316: 0.7778174 0.7834836 0.7836827 0.7874655 0.7901617 :EIG00321: 0.7908744 0.7971462 0.8000700 0.8155269 0.8407456 :EIG00326: 0.8407792 0.8561708 0.8562333 0.8808897 0.8809625 :EIG00331: 0.8843809 0.8969179 0.9019297 0.9027057 0.9042117 :EIG00336: 0.9127612 0.9202483 0.9229273 0.9404326 0.9582841 :EIG00341: 0.9674197 0.9675806 0.9675956 0.9677936 0.9693753 :EIG00346: 0.9695709 0.9700416 0.9705068 0.9852647 1.0017438 :EIG00351: 1.0031768 1.0046684 1.0060746 1.0065272 1.0159638 :EIG00356: 1.0165667 1.0170457 1.0170710 1.0220547 1.0222928 :EIG00361: 1.0223062 1.0223804 1.0275847 1.0306410 1.0321958 :EIG00366: 1.0398945 1.0470372 1.0534115 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921088 1.1004725 1.1099163 :EIG00376: 1.1156496 1.1237267 1.1249738 1.1419225 1.1463123 :EIG00381: 1.1463731 1.1486981 1.1494053 1.1519414 1.1596141 :EIG00386: 1.1716782 1.1722440 1.1742392 1.1750683 1.1755548 :EIG00391: 1.1766490 1.1769400 1.1776102 1.1785901 1.1788259 :EIG00396: 1.1806077 1.1892180 1.1894064 1.1900299 1.1929701 :EIG00401: 1.1930104 1.1933958 1.1937951 1.1946783 1.2014058 :EIG00406: 1.2080555 1.2136308 1.2160304 1.2441306 1.2448546 :EIG00411: 1.2769015 1.2790450 1.2817688 1.2853730 1.2874005 :EIG00416: 1.2956481 1.2985681 1.3107007 1.3244892 1.3274423 :EIG00421: 1.3351366 1.3385179 1.3407837 1.3417334 1.3446652 :EIG00426: 1.3592802 1.3603446 1.3905414 1.4081769 1.4082326 :EIG00431: 1.4083402 1.4083450 1.4231613 1.4232800 1.4416143 :EIG00436: 1.4432730 1.4617345 1.4654174 1.4661015 1.4715769 :EIG00441: 1.4720392 1.4734901 1.4875443 1.4931532 1.4951302 :EIG00446: 1.4979937 1.4997817 1.5147351 1.5293018 1.5357712 :EIG00451: 1.5384426 1.5442121 1.5583237 1.5607393 1.5622449 :EIG00456: 1.5630292 1.5632117 1.5677024 1.5692607 1.5699751 :EIG00461: 1.5726794 1.5732942 1.5751042 1.5752090 1.5948408 :EIG00466: 1.5969395 1.6148308 1.6198066 1.6238502 1.6362287 :EIG00471: 1.6505707 1.6509103 1.6606217 1.6711898 1.6771352 :EIG00476: 1.6826634 1.6831770 1.6860840 1.6877805 1.7015996 :EIG00481: 1.7133804 1.7190939 1.7274702 1.7491781 1.7717103 :EIG00486: 1.7745238 1.8005956 1.8008868 1.8044253 1.8056191 :EIG00491: 1.8213619 1.8229414 1.8286192 1.8318783 1.8320340 :EIG00496: 1.8515393 1.8568162 1.8579727 1.8690396 1.8794948 :EIG00501: 1.8950683 1.9016390 1.9023795 1.9076951 1.9112167 :EIG00506: 1.9114466 1.9257789 1.9407359 1.9440973 1.9470050 :EIG00511: 1.9487440 1.9499831 1.9606619 1.9617351 1.9725518 :EIG00516: 1.9787575 1.9801229 1.9824908 1.9866893 1.9964405 :EIG00521: 2.0051105 2.0113796 2.0120328 2.0122304 2.0187626 :EIG00526: 2.0189831 2.0231435 2.0277017 2.0297100 2.0308407 :EIG00531: 2.0336390 2.0361320 2.0399898 2.0410359 2.0412012 :EIG00536: 2.0442995 2.0476737 2.0506262 2.0555031 2.0589165 :EIG00541: 2.0606335 2.0697571 2.0775047 2.0783786 2.0852426 :EIG00546: 2.0868186 2.0899039 2.0931708 2.0973735 2.0993031 :EIG00551: 2.1021392 2.1032073 2.1035800 2.1106833 2.1111701 :EIG00556: 2.1148825 2.1155806 2.1164076 2.1165691 2.1265013 :EIG00561: 2.1276942 2.1292695 2.1299266 2.1414370 2.1426960 :EIG00566: 2.1448559 2.1486838 2.1554530 2.1646423 2.1708494 :EIG00571: 2.1737104 2.1817065 2.1956787 2.1972357 2.2056455 :EIG00576: 2.2271995 2.2536515 2.2556467 2.2621884 2.2649456 :EIG00581: 2.2652230 2.2715575 2.2730251 2.2765436 2.2785086 :EIG00586: 2.2786854 2.2797163 2.2951268 2.2960663 2.2981220 :EIG00591: 2.2982660 2.3056892 2.3073658 2.3120468 2.3130776 :EIG00596: 2.3167563 2.3172440 2.3178632 2.3322188 2.3348104 :EIG00601: 2.3431153 2.3484461 2.3493512 2.3508346 2.3570722 :EIG00606: 2.3577006 2.3592366 2.3614930 2.3617298 2.3631054 :EIG00611: 2.3684988 2.3732382 2.3798246 2.3812825 2.3886453 :EIG00616: 2.3923430 2.3996200 2.3997771 2.4005983 2.4025617 :EIG00621: 2.4066484 2.4125242 2.4135099 2.4152638 2.4171931 :EIG00626: 2.4186600 2.4233363 2.4234354 2.4367453 2.4367649 :EIG00631: 2.4403736 2.4419819 2.4460384 2.4468422 2.4599240 :EIG00636: 2.4629457 2.4639001 2.4642555 2.4729478 2.4754662 :EIG00641: 2.4770098 2.4796629 2.4816430 2.4861023 2.4889152 :EIG00646: 2.4889923 2.4957811 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984497 -6.2984497 -6.2984470 -6.2984470 -6.2984468 -6.2984468 -6.2984444 -6.2984444 -6.2981487 -6.2981487 -6.2981486 -6.2981486 -6.2981471 -6.2981471 -6.2981471 -6.2981471 -3.8134834 -3.8134834 -3.8134576 -3.8134576 -3.8134452 -3.8134452 -3.8134183 -3.8134183 -3.8134177 -3.8134177 -3.8134079 -3.8134079 -3.8134050 -3.8134050 -3.8134002 -3.8134002 -3.8133122 -3.8133122 -3.8133070 -3.8133070 -3.8132974 -3.8132974 -3.8132898 -3.8132898 -3.8132371 -3.8132371 -3.8132318 -3.8132318 -3.8132309 -3.8132309 -3.8132301 -3.8132301 -3.8044768 -3.8044768 -3.8044639 -3.8044639 -3.8044585 -3.8044585 -3.8044519 -3.8044519 -3.8044491 -3.8044491 -3.8044466 -3.8044466 -3.8044439 -3.8044439 -3.8044288 -3.8044288 -3.7062428 -3.7062428 -3.7060847 -3.7060847 -3.7059634 -3.7059633 -3.7059407 -3.7059407 -3.7052197 -3.7052197 -3.7050972 -3.7050972 -3.7050953 -3.7050953 -3.7049321 -3.7049320 -3.5868075 -3.5868075 -3.5867866 -3.5867866 -3.5867718 -3.5867718 -3.5867518 -3.5867518 -3.5867203 -3.5867203 -3.5867105 -3.5867105 -3.5867079 -3.5867079 -3.5867046 -3.5867046 -3.5827064 -3.5827064 -3.5826919 -3.5826919 -3.5826892 -3.5826892 -3.5826570 -3.5826570 -3.5826419 -3.5826419 -3.5826341 -3.5826341 -3.5826326 -3.5826326 -3.5826308 -3.5826308 -3.5815422 -3.5815422 -3.5815338 -3.5815338 -3.5815232 -3.5815232 -3.5815211 -3.5815211 -3.5814986 -3.5814986 -3.5814869 -3.5814869 -3.5814847 -3.5814847 -3.5814791 -3.5814791 -3.5739757 -3.5739757 -3.5739636 -3.5739636 -3.5739593 -3.5739593 -3.5739544 -3.5739544 -3.5739506 -3.5739506 -3.5739475 -3.5739475 -3.5739414 -3.5739414 -3.5739203 -3.5739203 -2.8440771 -2.8440771 -2.8440209 -2.8440209 -2.8439889 -2.8439889 -2.8439294 -2.8439294 -2.8414981 -2.8414981 -2.8414559 -2.8414559 -2.8414469 -2.8414469 -2.8414356 -2.8414356 -2.8387103 -2.8387103 -2.8386498 -2.8386497 -2.8386151 -2.8386151 -2.8386018 -2.8386018 -2.8383618 -2.8383618 -2.8383510 -2.8383510 -2.8383179 -2.8383179 -2.8383038 -2.8383037 -1.9415853 -1.9415853 -1.9413323 -1.9413323 -1.9409135 -1.9409135 -1.9405434 -1.9405434 -1.9377505 -1.9377505 -1.9373901 -1.9373901 -1.9370260 -1.9370260 -1.9368999 -1.9368999 -1.9367815 -1.9367815 -1.9367678 -1.9367678 -1.9367068 -1.9367068 -1.9365744 -1.9365744 -1.9358715 -1.9358715 -1.9358683 -1.9358683 -1.9358654 -1.9358654 -1.9358639 -1.9358639 -0.8936231 -0.8936231 -0.8928247 -0.8928247 -0.8917157 -0.8917157 -0.8909511 -0.8909511 -0.8347695 -0.8347695 -0.8347665 -0.8347665 -0.8346663 -0.8346663 -0.8346648 -0.8346648 -0.8044202 -0.8044202 -0.8044048 -0.8044048 -0.8043633 -0.8043633 -0.8043211 -0.8043211 -0.7981007 -0.7981007 -0.7980703 -0.7980703 -0.7980565 -0.7980565 -0.7980430 -0.7980430 -0.7487163 -0.7487163 -0.7477081 -0.7477081 -0.7434974 -0.7434974 -0.7423182 -0.7423182 -0.7423116 -0.7423115 -0.7403294 -0.7403294 -0.7403113 -0.7403113 -0.7360577 -0.7360577 -0.7259947 -0.7259947 -0.7245924 -0.7245924 -0.7245799 -0.7245799 -0.7238138 -0.7238138 -0.7225073 -0.7225073 -0.7224664 -0.7224664 -0.7207736 -0.7207736 -0.7205631 -0.7205631 -0.6760848 -0.6760848 -0.6760802 -0.6760802 -0.6743452 -0.6743452 -0.6742918 -0.6742918 -0.6640006 -0.6640006 -0.6636391 -0.6636391 -0.6628791 -0.6628791 -0.6615415 -0.6615415 -0.6594315 -0.6594315 -0.6589923 -0.6589923 -0.6573403 -0.6573403 -0.6569183 -0.6569183 -0.6552324 -0.6552324 -0.6551350 -0.6551350 -0.6546181 -0.6546181 -0.6544659 -0.6544659 -0.6110512 -0.6110512 -0.6110479 -0.6110479 -0.6109161 -0.6109161 -0.6109138 -0.6109138 -0.5946730 -0.5946730 -0.5945425 -0.5945425 -0.5940236 -0.5940236 -0.5936224 -0.5936224 -0.5924821 -0.5924821 -0.5917523 -0.5917523 -0.5916121 -0.5916120 -0.5902600 -0.5902600 -0.5852590 -0.5852590 -0.5847232 -0.5847232 -0.5845042 -0.5845042 -0.5835805 -0.5835805 -0.5823643 -0.5823643 -0.5814367 -0.5814367 -0.5796353 -0.5796353 -0.5786339 -0.5786339 -0.5779998 -0.5779998 -0.5774486 -0.5774486 -0.5759079 -0.5759079 -0.5751559 -0.5751559 -0.5725185 -0.5725185 -0.5724427 -0.5724427 -0.5716963 -0.5716963 -0.5715996 -0.5715996 -0.5646739 -0.5646739 -0.5593534 -0.5593534 -0.5573901 -0.5573901 -0.5572762 -0.5572762 -0.0346076 -0.0346076 -0.0345987 -0.0345987 -0.0345981 -0.0345981 -0.0345757 -0.0345757 -0.0313203 -0.0313203 -0.0313099 -0.0313099 -0.0312991 -0.0312991 -0.0312979 -0.0312979 0.0589391 0.0589391 0.0589468 0.0589468 0.0603137 0.0603137 0.0603153 0.0603153 0.1326892 0.1326892 0.1326905 0.1326905 0.1329552 0.1329552 0.1329729 0.1329729 0.1462097 0.1462097 0.1462691 0.1462691 0.1464306 0.1464306 0.1464865 0.1464865 0.1579820 0.1579820 0.1583022 0.1583022 0.1600748 0.1600748 0.1621919 0.1621919 0.1725503 0.1725503 0.1727974 0.1727974 0.1734250 0.1734251 0.1739070 0.1739070 0.1748356 0.1748356 0.1755218 0.1755218 0.1757942 0.1757942 0.1758274 0.1758274 0.2055882 0.2055882 0.2059067 0.2059067 0.2064642 0.2064642 0.2069570 0.2069570 0.2285072 0.2285072 0.2366063 0.2366064 0.2455107 0.2455108 0.2490471 0.2490472 0.2603236 0.2603236 0.2607641 0.2607641 0.2628704 0.2628704 0.2650154 0.2650154 0.2730976 0.2730976 0.2733872 0.2733872 0.2740545 0.2740545 0.2743267 0.2743267 0.3098329 0.3098330 0.3101647 0.3101647 0.3169318 0.3169318 0.3180874 0.3180874 0.3312846 0.3312846 0.3317390 0.3317391 0.3333533 0.3333533 0.3338525 0.3338525 0.3338773 0.3338773 0.3344288 0.3344288 0.3357333 0.3357333 0.3369844 0.3369844 0.3387966 0.3387966 0.3394520 0.3394520 0.3401329 0.3401329 0.3442269 0.3442269 0.3447741 0.3447741 0.3455759 0.3455759 0.3465368 0.3465368 0.3474718 0.3474718 0.3542185 0.3542185 0.3583266 0.3583266 0.3586585 0.3586585 0.3615503 0.3615503 0.3626496 0.3626496 0.3691031 0.3691032 0.3719814 0.3719814 0.3723809 0.3723809 0.3734403 0.3734403 0.3756760 0.3756760 0.3779398 0.3779398 0.3799330 0.3799330 0.3807500 0.3807501 0.3842415 0.3842415 0.3846914 0.3846914 0.3906135 0.3906135 0.3920699 0.3920699 0.3925361 0.3925361 0.3946978 0.3946978 0.3949710 0.3949710 0.3969579 0.3969579 0.3970366 0.3970366 0.3989520 0.3989520 0.3999155 0.3999155 0.4001415 0.4001415 0.4009941 0.4009941 0.4021323 0.4021323 0.4037351 0.4037351 0.4081589 0.4081589 0.4083350 0.4083350 0.4147615 0.4147615 0.4148745 0.4148745 0.4707136 0.4707136 0.4771145 0.4771145 0.4848050 0.4848050 0.4885540 0.4885540 0.4903327 0.4903327 0.4939258 0.4939258 0.4985190 0.4985190 0.5006996 0.5006996 0.5085506 0.5085506 0.5094168 0.5094168 0.5125420 0.5125420 0.5159840 0.5159840 0.5613775 0.5613775 0.5619977 0.5619977 0.5625910 0.5625910 0.5627816 0.5627816 0.5922729 0.5922729 0.5929353 0.5929353 0.5934608 0.5934608 0.5935272 0.5935272 0.6645359 0.6645359 0.6645815 0.6645815 0.6653186 0.6653186 0.6653399 0.6653399 0.6900484 0.6900484 0.6951942 0.6951942 0.6982262 0.6982262 0.6985275 0.6985275 0.7647696 0.7647696 0.7683230 0.7683230 0.7720468 0.7720468 0.7779818 0.7779818 0.7839761 0.7839761 0.7864773 0.7864773 0.7918230 0.7918230 0.7945422 0.7945422 0.7949972 0.7949972 0.7972058 0.7972058 0.8014904 0.8014904 0.8155719 0.8155719 0.8408032 0.8408032 0.8408535 0.8408535 0.8563042 0.8563043 0.8563810 0.8563810 0.8810612 0.8810612 0.8811532 0.8811532 0.8843719 0.8843719 0.8968501 0.8968501 0.9021299 0.9021299 0.9029175 0.9029175 0.9042189 0.9042189 0.9127313 0.9127313 0.9202574 0.9202574 0.9229125 0.9229125 0.9404446 0.9404446 0.9583027 0.9583027 0.9673982 0.9673982 0.9675713 0.9675713 0.9676331 0.9676331 0.9677840 0.9677840 0.9732410 0.9732410 0.9734715 0.9734715 0.9739566 0.9739566 0.9744128 0.9744128 0.9852827 0.9852827 1.0017096 1.0017096 1.0031895 1.0031895 1.0045656 1.0045656 1.0059156 1.0059156 1.0064992 1.0064992 1.0159053 1.0159053 1.0160257 1.0160257 1.0173409 1.0173409 1.0182417 1.0182417 1.0221744 1.0221744 1.0223474 1.0223474 1.0225883 1.0225883 1.0226541 1.0226541 1.0277265 1.0277265 1.0307243 1.0307243 1.0324191 1.0324191 1.0401028 1.0401028 1.0473284 1.0473284 1.0535710 1.0535710 1.0563148 1.0563148 1.0564882 1.0564882 1.0772436 1.0772436 1.0779071 1.0779071 1.0921001 1.0921001 1.1004645 1.1004645 1.1098838 1.1098838 1.1155693 1.1155693 1.1228952 1.1228952 1.1257714 1.1257714 1.1420462 1.1420462 1.1461004 1.1461004 1.1462477 1.1462478 1.1488801 1.1488801 1.1496309 1.1496309 1.1523897 1.1523897 1.1598410 1.1598410 1.1717191 1.1717191 1.1722187 1.1722187 1.1742974 1.1742974 1.1747568 1.1747568 1.1757905 1.1757905 1.1768096 1.1768096 1.1768475 1.1768475 1.1777534 1.1777534 1.1787445 1.1787445 1.1789252 1.1789252 1.1806573 1.1806573 1.1890448 1.1890448 1.1893709 1.1893709 1.1900390 1.1900390 1.1927853 1.1927854 1.1931392 1.1931392 1.1934372 1.1934372 1.1938564 1.1938564 1.1948872 1.1948872 1.2014063 1.2014063 1.2083371 1.2083371 1.2134920 1.2134920 1.2163823 1.2163823 1.2440762 1.2440762 1.2449895 1.2449895 1.2768953 1.2768953 1.2790542 1.2790542 1.2817479 1.2817479 1.2853847 1.2853847 1.2873734 1.2873734 1.2956680 1.2956680 1.2985899 1.2985899 1.3107149 1.3107149 1.3244636 1.3244636 1.3273761 1.3273761 1.3351804 1.3351804 1.3384871 1.3384871 1.3408081 1.3408081 1.3417542 1.3417542 1.3446841 1.3446841 1.3592593 1.3592593 1.3603447 1.3603447 1.3905578 1.3905578 1.4082215 1.4082215 1.4082345 1.4082345 1.4083781 1.4083781 1.4083950 1.4083950 1.4222001 1.4222002 1.4222954 1.4222954 1.4401045 1.4401045 1.4426329 1.4426329 1.4603815 1.4603815 1.4656072 1.4656072 1.4665594 1.4665594 1.4699829 1.4699829 1.4713432 1.4713432 1.4721224 1.4721224 1.4825745 1.4825745 1.4877696 1.4877696 1.4938593 1.4938593 1.4948273 1.4948273 1.4968154 1.4968154 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233052 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043814.0399 1.0272 1.0271 1.0246 0.6741 1.2466 0.7313 1.2700 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0321 -6.1714 5.8412 -3.1107 0.2384 -0.3318 14.0004 -3.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1355 0.2037 0.1327 0.2165 4.8053 0.4236 0.0395 0.2517 QXX QXY QYY QZZ UP TO R :VZZ001: -2.32791 -0.00197 -2.34172 4.66963 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233053 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043814.0399 1.0272 1.0271 1.0246 0.6742 1.2466 0.7313 1.2699 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0322 -6.1712 5.8412 -3.1107 0.2385 -0.3317 14.0004 -3.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1355 0.2035 0.1327 0.2165 4.8053 0.4234 0.0395 0.2516 QXX QXY QYY QZZ UP TO R :VZZ002: -2.33127 0.00196 -2.33916 4.67042 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537822 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9185 -1.9329 5.2495 -0.6200 0.0099 -0.4639 0.0016 -0.5957 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.2904 0.1585 0.2965 0.1508 0.2799 0.0127 0.2814 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20273 3.28175 3.18505 -6.38778 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538058 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9184 -1.9327 5.2493 -0.6197 0.0098 -0.4658 0.0016 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0334 0.2942 0.1587 0.2954 0.1512 0.2800 0.0126 0.2806 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18522 3.31071 3.21222 -6.39743 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537855 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9185 -1.9329 5.2496 -0.6200 0.0098 -0.4656 0.0016 -0.5966 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0335 0.2902 0.1585 0.2964 0.1508 0.2800 0.0127 0.2812 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20517 -3.28066 3.18341 -6.38857 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538098 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9184 -1.9328 5.2494 -0.6197 0.0098 -0.4673 0.0016 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0334 0.2943 0.1587 0.2957 0.1513 0.2800 0.0126 0.2800 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18722 -3.31028 3.21032 -6.39754 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568835 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6682 -0.7119 0.1486 -0.1447 0.0028 -1.1690 0.0007 -1.5751 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0292 0.2198 3.7044 0.2573 0.0112 0.3767 0.0027 0.3884 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80933 0.07761 -3.80866 7.61799 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568934 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6683 -0.7116 0.1559 -0.1394 0.0028 -1.1673 0.0007 -1.5751 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0290 0.2195 3.6973 0.2573 0.0112 0.3765 0.0027 0.3880 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82871 0.04531 -3.83689 7.66560 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568836 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6682 -0.7119 0.1472 -0.1459 0.0028 -1.1688 0.0007 -1.5750 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0291 0.2191 3.7058 0.2571 0.0112 0.3764 0.0027 0.3880 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80737 -0.04711 -3.80944 7.61681 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568931 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6683 -0.7116 0.1551 -0.1400 0.0028 -1.1694 0.0007 -1.5771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0290 0.2205 3.6980 0.2572 0.0112 0.3769 0.0027 0.3883 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82819 -0.07856 -3.83674 7.66493 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697026 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9510 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6578 -0.8114 0.2393 -0.1593 0.0064 -1.6161 0.0019 -2.1159 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0366 0.2655 3.7118 0.2757 0.0316 0.4254 0.0079 0.3973 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12950 -8.35986 3.12898 -6.25848 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697036 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9510 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6578 -0.8114 0.2381 -0.1600 0.0064 -1.6170 0.0019 -2.1198 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0367 0.2654 3.7129 0.2757 0.0316 0.4254 0.0079 0.3970 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12928 -8.36035 3.12868 -6.25796 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.011880 :SUM : SUM OF EIGENVALUES = -766.010035542 :XSUM : SUM OF EIGENVALUES = -766.571343954 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1284541815 Phidc= 93.8611562269 Eimp-TrlogGimp= -42.9994275324 Tr(Sigma*G)/2-Phidc= -50.7327020454 = 17.5252163954 sum_i Sigma_oo(i)*n(i)/2= 43.3689834411 *n/2= 44.1001896516 :EORB -29.8302812126 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.951250028 0.000000000 0.000000000 23.951250028 :1S 001: 1S -5586.651354921 Ry :2S 001: 2S -975.842860158 Ry :2PP001: 2P* -934.623346048 Ry :2P 001: 2P -814.978669921 Ry :3S 001: 3S -227.562206191 Ry :3PP001: 3P* -209.124535820 Ry :3P 001: 3P -182.925097874 Ry :3DD001: 3D* -152.196867576 Ry :3D 001: 3D -146.536150007 Ry :4S 001: 4S -47.857679169 Ry :4PP001: 4P* -40.081488185 Ry :4P 001: 4P -33.885017479 Ry :4DD001: 4D* -21.153490126 Ry :4D 001: 4D -20.003336568 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.115844188 0.000000000 0.000000000 -24.115844188 :1S 002: 1S -5586.651371962 Ry :2S 002: 2S -975.842878062 Ry :2PP002: 2P* -934.623363771 Ry :2P 002: 2P -814.978687760 Ry :3S 002: 3S -227.562224216 Ry :3PP002: 3P* -209.124553903 Ry :3P 002: 3P -182.925115781 Ry :3DD002: 3D* -152.196885720 Ry :3D 002: 3D -146.536168122 Ry :4S 002: 4S -47.857691528 Ry :4PP002: 4P* -40.081500433 Ry :4P 002: 4P -33.885028801 Ry :4DD002: 4D* -21.153501197 Ry :4D 002: 4D -20.003347352 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.481922402 0.000000000 0.000000000 94.481922402 :1S 003: 1S -1169.832098467 Ry :2S 003: 2S -157.442735880 Ry :2PP003: 2P* -143.181002274 Ry :2P 003: 2P -138.152991970 Ry :3S 003: 3S -23.441583307 Ry :3PP003: 3P* -18.262804668 Ry :3P 003: 3P -17.492041194 Ry :3DD003: 3D* -8.405197731 Ry :3D 003: 3D -8.270703480 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.783159560 0.000000000 0.000000000 86.783159560 :1S 004: 1S -1169.831819019 Ry :2S 004: 2S -157.442440498 Ry :2PP004: 2P* -143.180708400 Ry :2P 004: 2P -138.152697801 Ry :3S 004: 3S -23.441284595 Ry :3PP004: 3P* -18.262505793 Ry :3P 004: 3P -17.491742129 Ry :3DD004: 3D* -8.404897542 Ry :3D 004: 3D -8.270403222 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.691911542 0.000000000 0.000000000 94.691911542 :1S 005: 1S -1169.832101441 Ry :2S 005: 2S -157.442738591 Ry :2PP005: 2P* -143.181005013 Ry :2P 005: 2P -138.152994705 Ry :3S 005: 3S -23.441586131 Ry :3PP005: 3P* -18.262807491 Ry :3P 005: 3P -17.492044020 Ry :3DD005: 3D* -8.405200529 Ry :3D 005: 3D -8.270706279 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.643789978 0.000000000 0.000000000 86.643789978 :1S 006: 1S -1169.831816352 Ry :2S 006: 2S -157.442438630 Ry :2PP006: 2P* -143.180706389 Ry :2P 006: 2P -138.152695813 Ry :3S 006: 3S -23.441284274 Ry :3PP006: 3P* -18.262505459 Ry :3P 006: 3P -17.491741836 Ry :3DD006: 3D* -8.404897205 Ry :3D 006: 3D -8.270402901 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.761216388 0.000000000 0.000000000 265.761216388 :1S 007: 1S -36.591509021 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.588492680 0.000000000 0.000000000 266.588492680 :1S 008: 1S -36.591309073 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.788361457 0.000000000 0.000000000 265.788361457 :1S 009: 1S -36.591526775 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.569923008 0.000000000 0.000000000 266.569923008 :1S 010: 1S -36.591316142 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643949480 -180.049579964 -180.062304174 -1.804543560 :1S 011: 1S -36.638235699 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634581421 -180.056275825 -180.042344703 1.806019196 :1S 012: 1S -36.638236367 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.720630 0.000000 5496469.109233 5504166.829863 :RTO002: 2 7697.712176 0.000000 5496469.114269 5504166.826444 :RTO003: 3 163.937940 0.000000 72195.838592 72359.776532 :RTO004: 4 163.918122 0.000000 72195.839409 72359.757531 :RTO005: 5 163.937999 0.000000 72195.838595 72359.776593 :RTO006: 6 163.917839 0.000000 72195.839326 72359.757165 :RTO007: 7 15.118737 0.000000 304.084542 319.203279 :RTO008: 8 15.117684 0.000000 304.084641 319.202325 :RTO009: 9 15.118715 0.000000 304.084552 319.203267 :RTO010: 10 15.117716 0.000000 304.084634 319.202350 :RTO011: 11 14.964604 0.000000 304.065512 319.030116 :RTO012: 12 14.964618 0.000000 304.065513 319.030131 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2853703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2330384 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2330390 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376489 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378849 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376825 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379250 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688351 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689339 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688360 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689310 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970255 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970363 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00888 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2712138 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378830 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376551 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378876 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688786 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689610 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689557 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970871 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004345 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004183 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000082 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000139 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000208 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000327 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000602 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000318 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000410 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000399 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000854 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000752 :DIS : CHARGE DISTANCE ( 0.0004345 for atom 1 spin 1) 0.0001016 :BIG check (qbig,qrms,qtot) 0.145D-03 0.119D-03 0.102D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 24 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 7.104E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 1.894E-04 % Step History 1 6.7375E-02 3.4692E+00 2.0973E-01 1.0000E+00 2 5.4053E-02 1.7377E-01 5.4633E-02 1.0000E+00 3 5.8509E-02 1.3638E+00 3.1917E-01 1.0000E+00 4 5.1150E-02 7.7961E-01 2.3696E-01 1.0000E+00 5 5.3171E-02 4.6113E+00 3.1154E-01 1.0000E+00 6 4.0421E-02 8.7881E-01 5.8412E-02 1.0000E+00 7 3.6935E-02 6.3719E-01 7.2195E-02 1.0000E+00 8 4.2624E-02 6.3719E-01 1.1742E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 16 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.073659E-03 4.959415E-03 -2.006040E-04 6.506838E+00 6.510338E+00 0.000000E+00 2 2.073659E-03 -4.959415E-03 2.433276E-03 1.088288E+00 1.085603E+00 0.000000E+00 3 -2.407455E-03 0.000000E+00 2.473033E-03 2.928909E-01 2.954011E-01 0.000000E+00 4 7.641720E-04 0.000000E+00 5.083336E-04 6.251820E-02 6.146385E-02 0.000000E+00 5 6.378513E-04 2.584970E-04 -4.351182E-04 3.438295E-02 3.482064E-02 0.000000E+00 6 6.378513E-04 -2.584970E-04 -1.005713E-03 2.082057E-03 2.352100E-03 0.000000E+00 7 3.138098E-05 0.000000E+00 -2.141846E-04 5.593341E-03 6.354945E-03 0.000000E+00 8 1.528505E-04 0.000000E+00 4.049474E-04 7.406409E-03 7.630234E-03 0.000000E+00 :INFO : / 0.585D+02 0.270D+04 :INFO : Ratio Explained 8.918E-06 Expected diagonalization 4.6492E+00 4.9385E-03 :INFO : Singular value 6.510E+00 Weight 1.000E+00 Projections 1.997E-05 -8.942E-04 :INFO : Singular value 1.086E+00 Weight 1.000E+00 Projections 2.921E-04 -3.629E-04 :INFO : Singular value 2.954E-01 Weight 9.997E-01 Projections 1.175E-03 -1.801E-04 :INFO : Singular value 6.147E-02 Weight 9.936E-01 Projections 8.336E-05 4.918E-04 :INFO : Singular value 3.482E-02 Weight 9.803E-01 Projections -2.520E-04 5.221E-04 :INFO : Singular value 7.632E-03 Weight 7.049E-01 Projections -1.429E-04 3.845E-04 :INFO : Singular value 6.353E-03 Weight 6.233E-01 Projections -6.226E-04 9.050E-04 :INFO : Singular value 2.352E-03 Weight 1.848E-01 Projections 8.359E-04 4.452E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 167.40 1.851E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 166.98 1.343E+02 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.503D-01 0.200D+00 0.117D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.23 RED 0.823 PRED 0.117 NEXT 0.129 COND 7.35E-01 :INFOA : Angle MSEC to MSR1 Full 19.26 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.451E-06 |PRATT|= 1.712E-03 ANGLE= 81.2 DEGREES :DIRQ : |MSR1|= 1.110E-05 |PRATT|= 1.602E-03 ANGLE= 73.2 DEGREES :DIR : |MSR1|= 1.162E-05 |PRATT|= 2.344E-03 ANGLE= 77.2 DEGREES :MIX : MSR1 REGULARIZATION: 4.94E-03 GREED: 0.050 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2712080 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335510 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335497 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376555 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378837 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376576 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378893 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688779 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689606 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688711 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689558 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970867 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970862 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.29245740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.792 0.000 0.000 -6.792 partial forces :FOR002: 2.ATOM 6.849 0.000 0.000 6.849 partial forces :FOR003: 3.ATOM 2.848 0.000 0.000 2.848 partial forces :FOR004: 4.ATOM 2.534 0.000 0.000 2.534 partial forces :FOR005: 5.ATOM 2.833 0.000 0.000 2.833 partial forces :FOR006: 6.ATOM 2.552 0.000 0.000 2.552 partial forces :FOR007: 7.ATOM 83.184 0.000 0.000 -83.184 partial forces :FOR008: 8.ATOM 83.831 0.000 0.000 -83.831 partial forces :FOR009: 9.ATOM 83.212 0.000 0.000 -83.212 partial forces :FOR010: 10.ATOM 83.809 0.000 0.000 -83.809 partial forces :FOR011: 11.ATOM 84.666 59.868 59.862 0.829 partial forces :FOR012: 12.ATOM 84.657 59.856 59.861 -0.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.792 partial forces :FCA002: 2.ATOM 0.000 0.000 6.849 partial forces :FCA003: 3.ATOM 0.000 0.000 2.848 partial forces :FCA004: 4.ATOM 0.000 0.000 2.534 partial forces :FCA005: 5.ATOM 0.000 0.000 2.833 partial forces :FCA006: 6.ATOM 0.000 0.000 2.552 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.184 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.831 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.212 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.809 partial forces :FCA011: 11.ATOM 59.868 59.862 0.829 partial forces :FCA012: 12.ATOM 59.856 59.861 -0.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.791876428 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.849492599 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.848167670 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.534076457 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.833047776 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.551769592 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.184332162 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.831024081 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.211582636 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.809484193 partial forces :FGL011: 11.ATOM 59.867872947 59.862245968 0.828964729 partial forces :FGL012: 12.ATOM 59.856213187 59.861206064 -0.826364151 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE106:106. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53442 *10**21 V / m**2 V20 TOT/SRF= 3.92692 -0.07047 V22 TOT/SRF= 0.00843 0.00004 V22M TOT/SRF= -0.00194 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25878 -0.00194 0.00000 -2.25856 0.00000 0.00000 -0.00194 -2.27564 0.00000 0.00000 -2.27586 0.00000 0.00000 0.00000 4.53442 0.00000 0.00000 4.53442 MAIN DIRECTIONS OF THE EFG 1.0000 0.1138 0.0000 -0.1138 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.5 :ETA001: ASYMM. ETA = 0.00381 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52308 *10**21 V / m**2 V20 TOT/SRF= 3.91710 -0.07050 V22 TOT/SRF= 0.00248 0.00002 V22M TOT/SRF= 0.00196 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25906 0.00196 0.00000 -2.25838 0.00000 0.00000 0.00196 -2.26402 0.00000 0.00000 -2.26470 0.00000 0.00000 0.00000 4.52308 0.00000 0.00000 4.52308 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3474 0.0000 0.3474 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 19.2 :ETA002: ASYMM. ETA = 0.00140 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55544 -0.03579 V22 TOT/SRF= 0.00857 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21601 3.30285 0.00000 6.51030 0.00000 0.00000 3.30285 3.19887 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41487 0.00000 0.00000 -6.41487 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54369 *10**21 V / m**2 V20 TOT/SRF= -5.56349 -0.03583 V22 TOT/SRF= -0.01314 -0.00009 V22M TOT/SRF= 3.33158 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19895 3.33158 0.00000 -0.11952 0.00000 0.00000 3.33158 3.22522 0.00000 0.00000 6.54369 0.00000 0.00000 0.00000 -6.42417 0.00000 0.00000 -6.42417 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50910 *10**21 V / m**2 V20 TOT/SRF= -5.55568 -0.03580 V22 TOT/SRF= 0.01142 0.00009 V22M TOT/SRF= -3.30151 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21899 -3.30151 0.00000 6.50910 0.00000 0.00000 -3.30151 3.19616 0.00000 0.00000 -0.09395 0.00000 0.00000 0.00000 -6.41515 0.00000 0.00000 -6.41515 MAIN DIRECTIONS OF THE EFG 1.0000 0.9965 0.0000 -0.9965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01217 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20025 -3.33132 0.00000 -0.11891 0.00000 0.00000 -3.33132 3.22460 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24782 *10**21 V / m**2 V20 TOT/SRF= 7.14282 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12409 0.07796 0.00000 -4.20187 0.00000 0.00000 0.07796 -4.12373 0.00000 0.00000 -4.04595 0.00000 0.00000 0.00000 8.24782 0.00000 0.00000 8.24782 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29611 *10**21 V / m**2 V20 TOT/SRF= 7.18464 0.51785 V22 TOT/SRF= 0.00396 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14410 0.04571 0.00000 -4.10218 0.00000 0.00000 0.04571 -4.15201 0.00000 0.00000 -4.19393 0.00000 0.00000 0.00000 8.29611 0.00000 0.00000 8.29611 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9171 0.0000 0.9171 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24714 *10**21 V / m**2 V20 TOT/SRF= 7.14223 0.51742 V22 TOT/SRF= 0.00136 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12221 -0.04748 0.00000 -4.07607 0.00000 0.00000 -0.04748 -4.12493 0.00000 0.00000 -4.17107 0.00000 0.00000 0.00000 8.24714 0.00000 0.00000 8.24714 MAIN DIRECTIONS OF THE EFG 1.0000 0.9717 0.0000 -0.9717 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29489 *10**21 V / m**2 V20 TOT/SRF= 7.18359 0.51785 V22 TOT/SRF= 0.00397 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14347 -0.07895 0.00000 -4.06840 0.00000 0.00000 -0.07895 -4.15142 0.00000 0.00000 -4.22649 0.00000 0.00000 0.00000 8.29489 0.00000 0.00000 8.29489 MAIN DIRECTIONS OF THE EFG 1.0000 0.9509 0.0000 -0.9509 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75650 *10**21 V / m**2 V20 TOT/SRF= -5.94853 -0.47972 V22 TOT/SRF= 0.00011 -0.00000 V22M TOT/SRF= -9.32208 -0.87275 V21 TOT/SRF= -0.07627 -0.00080 V21M TOT/SRF= -0.11413 -0.00142 3.43450 -9.32208 -0.07627 12.75650 0.00000 0.00000 -9.32208 3.43428 -0.11413 0.00000 -5.86955 0.00000 -0.07627 -0.11413 -6.86877 0.00000 0.00000 -6.88695 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55255E+00 :EFG012: EFG = 12.75661 *10**21 V / m**2 V20 TOT/SRF= -5.94799 -0.47971 V22 TOT/SRF= 0.00045 -0.00000 V22M TOT/SRF= -9.32249 -0.87276 V21 TOT/SRF= 0.07427 0.00076 V21M TOT/SRF= 0.11665 0.00146 3.43453 -9.32249 0.07427 12.75661 0.00000 0.00000 -9.32249 3.43362 0.11665 0.00000 -5.87016 0.00000 0.07427 0.11665 -6.86814 0.00000 0.00000 -6.88645 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.705206635 0.000000000 0.000000000 -30.705206635 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.995693815 0.000000000 0.000000000 30.995693815 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.646453535 0.000000000 0.000000000 -91.646453535 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.257910376 0.000000000 0.000000000 -84.257910376 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.852922399 0.000000000 0.000000000 -91.852922399 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.088269160 0.000000000 0.000000000 -84.088269160 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.942548865 0.000000000 0.000000000 -348.942548865 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.416284285 0.000000000 0.000000000 -350.416284285 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.999835855 0.000000000 0.000000000 -348.999835855 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.379660351 0.000000000 0.000000000 -350.379660351 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.308626739 239.916660164 239.923781086 2.630517981 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.289398060 239.911066361 239.902123353 -2.635732256 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254509E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254509E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254510E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254510E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534028E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534028E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540142E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540142E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534086E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534086E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540064E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540064E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234848E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234848E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212599E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212599E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235121E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235121E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212695E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212695E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444568E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444568E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444554E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444554E-02 :DEN : DENSITY INTEGRAL = -154607.59439961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16707 0.62169 -0.45462 v5,v5c,v5x 0.16707 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 155 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 166 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 173 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 173 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 193 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 187 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 196 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984499 -6.2984471 -6.2984469 -6.2984446 -6.2981488 :EIG00006: -6.2981487 -6.2981472 -6.2981472 -3.6852823 -3.6852704 :EIG00011: -3.6852686 -3.6852635 -3.6852547 -3.6852533 -3.6852363 :EIG00016: -3.6852331 -3.6851888 -3.6851862 -3.6851855 -3.6851828 :EIG00021: -3.6851749 -3.6851702 -3.6851684 -3.6851674 -3.6851255 :EIG00026: -3.6850904 -3.6850745 -3.6850722 -3.6850654 -3.6850495 :EIG00031: -3.6850485 -3.6850333 -3.6784801 -3.6784748 -3.6784718 :EIG00036: -3.6784606 -3.6784355 -3.6784271 -3.6784260 -3.6784237 :EIG00041: -3.6771348 -3.6771223 -3.6771178 -3.6771147 -3.6771127 :EIG00046: -3.6771078 -3.6771039 -3.6771014 -3.6771005 -3.6770984 :EIG00051: -3.6770946 -3.6770927 -3.6770863 -3.6770800 -3.6770772 :EIG00056: -3.6770757 -3.6681544 -3.6681538 -3.6681514 -3.6681444 :EIG00061: -3.6681413 -3.6681284 -3.6681094 -3.6680882 -3.1244005 :EIG00066: -3.1243968 -3.1243959 -3.1243905 -3.1243755 -3.1243710 :EIG00071: -3.1243649 -3.1243589 -3.1230668 -3.1230647 -3.1230370 :EIG00076: -3.1230358 -3.1230259 -3.1230188 -3.1230187 -3.1230082 :EIG00081: -3.1184701 -3.1184432 -3.1184370 -3.1184036 -3.1183792 :EIG00086: -3.1183790 -3.1183614 -3.1183613 -1.9415848 -1.9413328 :EIG00091: -1.9409159 -1.9405478 -1.9377501 -1.9373915 -1.9370280 :EIG00096: -1.9369007 -1.9367808 -1.9367672 -1.9367071 -1.9365766 :EIG00101: -1.9358707 -1.9358675 -1.9358646 -1.9358631 -0.8931895 :EIG00106: -0.8923899 -0.8912756 -0.8905042 -0.8340965 -0.8340928 :EIG00111: -0.8339983 -0.8339954 -0.8016292 -0.8015887 -0.8015695 :EIG00116: -0.8014601 -0.8005858 -0.8005694 -0.8004665 -0.8004645 :EIG00121: -0.7471479 -0.7459530 -0.7415849 -0.7413387 -0.7413314 :EIG00126: -0.7392426 -0.7392413 -0.7339969 -0.7250811 -0.7229407 :EIG00131: -0.7229386 -0.7220327 -0.7205072 -0.7205061 -0.7196705 :EIG00136: -0.7195526 -0.6442093 -0.6442078 -0.6416854 -0.6416659 :EIG00141: -0.6372522 -0.6372145 -0.6322341 -0.6322196 -0.6277972 :EIG00146: -0.6277923 -0.6258209 -0.6258191 -0.6236670 -0.6236536 :EIG00151: -0.6223640 -0.6223202 -0.6200611 -0.6199435 -0.6176852 :EIG00156: -0.6174907 -0.6144549 -0.6142011 -0.6141055 -0.6119076 :EIG00161: -0.6090620 -0.6078725 -0.6042422 -0.6023622 -0.6017106 :EIG00166: -0.6014033 -0.6013433 -0.6011107 -0.6002943 -0.5980824 :EIG00171: -0.5979854 -0.5969839 -0.5964675 -0.5960793 -0.5960583 :EIG00176: -0.5947872 -0.5920153 -0.5919824 -0.5896714 -0.5896256 :EIG00181: -0.5799873 -0.5748085 -0.5740360 -0.5731633 -0.0333179 :EIG00186: -0.0333098 -0.0333085 -0.0332820 -0.0286489 -0.0286364 :EIG00191: -0.0286277 -0.0286228 0.0583947 0.0584017 0.0597146 :EIG00196: 0.0597149 0.1404236 0.1404429 0.1413007 0.1413648 :EIG00201: 0.1431648 0.1432196 0.1442013 0.1442119 0.1613222 :EIG00206: 0.1617592 0.1638462 0.1663407 0.1693383 0.1693398 :EIG00211: 0.1726998 0.1727001 0.1871950 0.1873955 0.1879493 :EIG00216: 0.1885496 0.1917638 0.1921145 0.1926128 0.1929904 :EIG00221: 0.2249203 0.2340681 0.2448105 0.2496248 0.2687172 :EIG00226: 0.2687948 0.2692716 0.2693065 0.2697300 0.2701786 :EIG00231: 0.2706981 0.2724184 0.3100157 0.3103160 0.3173820 :EIG00236: 0.3184652 0.3318087 0.3318607 0.3333535 0.3341429 :EIG00241: 0.3355969 0.3356912 0.3365066 0.3378079 0.3378871 :EIG00246: 0.3385358 0.3394143 0.3436091 0.3445680 0.3461154 :EIG00251: 0.3468747 0.3474536 0.3539489 0.3600964 0.3602225 :EIG00256: 0.3630717 0.3643176 0.3685905 0.3718428 0.3723163 :EIG00261: 0.3734608 0.3756355 0.3794728 0.3814639 0.3816040 :EIG00266: 0.3844518 0.3861476 0.3906827 0.3927515 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977652 0.3989681 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021461 0.4027114 :EIG00281: 0.4081889 0.4082898 0.4148015 0.4148154 0.4812161 :EIG00286: 0.4812511 0.4874232 0.4876068 0.4960374 0.4962350 :EIG00291: 0.5010857 0.5012834 0.5017580 0.5017734 0.5021708 :EIG00296: 0.5022392 0.5774045 0.5776978 0.5780611 0.5784522 :EIG00301: 0.5792994 0.5801939 0.5803610 0.5805400 0.6606169 :EIG00306: 0.6606313 0.6614189 0.6615495 0.6855952 0.6904272 :EIG00311: 0.6931761 0.6933420 0.7647659 0.7679552 0.7720286 :EIG00316: 0.7778173 0.7834834 0.7836828 0.7874652 0.7901614 :EIG00321: 0.7908742 0.7971462 0.8000700 0.8155269 0.8407457 :EIG00326: 0.8407793 0.8561709 0.8562334 0.8808898 0.8809626 :EIG00331: 0.8843811 0.8969181 0.9019298 0.9027058 0.9042116 :EIG00336: 0.9127613 0.9202483 0.9229274 0.9404327 0.9582842 :EIG00341: 0.9674199 0.9675808 0.9675958 0.9677938 0.9693749 :EIG00346: 0.9695704 0.9700412 0.9705063 0.9852647 1.0017439 :EIG00351: 1.0031769 1.0046686 1.0060747 1.0065273 1.0159640 :EIG00356: 1.0165670 1.0170459 1.0170712 1.0220548 1.0222929 :EIG00361: 1.0223064 1.0223805 1.0275850 1.0306411 1.0321961 :EIG00366: 1.0398948 1.0470375 1.0534114 1.0561943 1.0563243 :EIG00371: 1.0772451 1.0778159 1.0921091 1.1004728 1.1099166 :EIG00376: 1.1156500 1.1237268 1.1249739 1.1419227 1.1463125 :EIG00381: 1.1463734 1.1486982 1.1494055 1.1519417 1.1596144 :EIG00386: 1.1716784 1.1722442 1.1742395 1.1750686 1.1755551 :EIG00391: 1.1766493 1.1769404 1.1776103 1.1785904 1.1788262 :EIG00396: 1.1806079 1.1892184 1.1894068 1.1900302 1.1929703 :EIG00401: 1.1930107 1.1933962 1.1937954 1.1946786 1.2014060 :EIG00406: 1.2080557 1.2136311 1.2160306 1.2441307 1.2448547 :EIG00411: 1.2769016 1.2790451 1.2817689 1.2853731 1.2874006 :EIG00416: 1.2956482 1.2985682 1.3107007 1.3244893 1.3274424 :EIG00421: 1.3351366 1.3385179 1.3407837 1.3417334 1.3446652 :EIG00426: 1.3592802 1.3603446 1.3905415 1.4081765 1.4082322 :EIG00431: 1.4083398 1.4083446 1.4231614 1.4232801 1.4416144 :EIG00436: 1.4432730 1.4617345 1.4654174 1.4661014 1.4715769 :EIG00441: 1.4720392 1.4734899 1.4875441 1.4931531 1.4951301 :EIG00446: 1.4979936 1.4997817 1.5147351 1.5293018 1.5357712 :EIG00451: 1.5384426 1.5442121 1.5583236 1.5607392 1.5622448 :EIG00456: 1.5630291 1.5632116 1.5677023 1.5692606 1.5699750 :EIG00461: 1.5726792 1.5732940 1.5751041 1.5752088 1.5948407 :EIG00466: 1.5969394 1.6148308 1.6198065 1.6238502 1.6362287 :EIG00471: 1.6505706 1.6509102 1.6606216 1.6711898 1.6771352 :EIG00476: 1.6826634 1.6831770 1.6860841 1.6877805 1.7015997 :EIG00481: 1.7133805 1.7190939 1.7274703 1.7491782 1.7717104 :EIG00486: 1.7745238 1.8005957 1.8008869 1.8044254 1.8056192 :EIG00491: 1.8213619 1.8229415 1.8286192 1.8318784 1.8320341 :EIG00496: 1.8515394 1.8568163 1.8579727 1.8690396 1.8794948 :EIG00501: 1.8950683 1.9016390 1.9023795 1.9076952 1.9112166 :EIG00506: 1.9114466 1.9257789 1.9407359 1.9440974 1.9470049 :EIG00511: 1.9487440 1.9499830 1.9606621 1.9617351 1.9725519 :EIG00516: 1.9787575 1.9801229 1.9824908 1.9866894 1.9964406 :EIG00521: 2.0051107 2.0113796 2.0120327 2.0122304 2.0187626 :EIG00526: 2.0189831 2.0231435 2.0277017 2.0297099 2.0308408 :EIG00531: 2.0336389 2.0361320 2.0399898 2.0410359 2.0412012 :EIG00536: 2.0442994 2.0476737 2.0506261 2.0555030 2.0589165 :EIG00541: 2.0606335 2.0697571 2.0775047 2.0783787 2.0852425 :EIG00546: 2.0868186 2.0899040 2.0931708 2.0973735 2.0993031 :EIG00551: 2.1021392 2.1032073 2.1035800 2.1106833 2.1111701 :EIG00556: 2.1148826 2.1155806 2.1164076 2.1165692 2.1265013 :EIG00561: 2.1276942 2.1292694 2.1299266 2.1414369 2.1426960 :EIG00566: 2.1448558 2.1486837 2.1554530 2.1646423 2.1708494 :EIG00571: 2.1737103 2.1817065 2.1956788 2.1972357 2.2056455 :EIG00576: 2.2271995 2.2536515 2.2556468 2.2621885 2.2649457 :EIG00581: 2.2652230 2.2715576 2.2730252 2.2765436 2.2785086 :EIG00586: 2.2786854 2.2797164 2.2951269 2.2960664 2.2981220 :EIG00591: 2.2982660 2.3056893 2.3073658 2.3120469 2.3130777 :EIG00596: 2.3167564 2.3172441 2.3178632 2.3322189 2.3348105 :EIG00601: 2.3431154 2.3484462 2.3493513 2.3508346 2.3570723 :EIG00606: 2.3577007 2.3592367 2.3614931 2.3617299 2.3631055 :EIG00611: 2.3684989 2.3732383 2.3798246 2.3812826 2.3886454 :EIG00616: 2.3923431 2.3996200 2.3997771 2.4005983 2.4025617 :EIG00621: 2.4066484 2.4125242 2.4135100 2.4152638 2.4171932 :EIG00626: 2.4186601 2.4233364 2.4234354 2.4367454 2.4367650 :EIG00631: 2.4403737 2.4419820 2.4460385 2.4468423 2.4599240 :EIG00636: 2.4629458 2.4639001 2.4642556 2.4729479 2.4754663 :EIG00641: 2.4770098 2.4796629 2.4816431 2.4861023 2.4889153 :EIG00646: 2.4889923 2.4957812 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984499 -6.2984499 -6.2984471 -6.2984471 -6.2984469 -6.2984469 -6.2984446 -6.2984446 -6.2981488 -6.2981488 -6.2981487 -6.2981487 -6.2981472 -6.2981472 -6.2981472 -6.2981472 -3.8134832 -3.8134832 -3.8134574 -3.8134574 -3.8134451 -3.8134451 -3.8134181 -3.8134181 -3.8134176 -3.8134176 -3.8134078 -3.8134078 -3.8134048 -3.8134048 -3.8134000 -3.8134000 -3.8133120 -3.8133120 -3.8133068 -3.8133068 -3.8132972 -3.8132972 -3.8132896 -3.8132896 -3.8132370 -3.8132370 -3.8132317 -3.8132317 -3.8132308 -3.8132308 -3.8132299 -3.8132299 -3.8044767 -3.8044767 -3.8044638 -3.8044638 -3.8044583 -3.8044583 -3.8044517 -3.8044517 -3.8044489 -3.8044489 -3.8044465 -3.8044465 -3.8044438 -3.8044438 -3.8044286 -3.8044286 -3.7062430 -3.7062429 -3.7060849 -3.7060848 -3.7059635 -3.7059635 -3.7059409 -3.7059408 -3.7052199 -3.7052199 -3.7050974 -3.7050973 -3.7050955 -3.7050954 -3.7049323 -3.7049322 -3.5868074 -3.5868074 -3.5867864 -3.5867864 -3.5867716 -3.5867716 -3.5867516 -3.5867516 -3.5867202 -3.5867202 -3.5867103 -3.5867103 -3.5867078 -3.5867078 -3.5867045 -3.5867044 -3.5827062 -3.5827062 -3.5826917 -3.5826917 -3.5826890 -3.5826890 -3.5826569 -3.5826569 -3.5826418 -3.5826418 -3.5826339 -3.5826339 -3.5826325 -3.5826325 -3.5826307 -3.5826307 -3.5815420 -3.5815420 -3.5815336 -3.5815336 -3.5815230 -3.5815230 -3.5815209 -3.5815209 -3.5814985 -3.5814985 -3.5814867 -3.5814867 -3.5814846 -3.5814846 -3.5814789 -3.5814789 -3.5739755 -3.5739755 -3.5739635 -3.5739635 -3.5739592 -3.5739592 -3.5739542 -3.5739542 -3.5739504 -3.5739504 -3.5739473 -3.5739473 -3.5739412 -3.5739412 -3.5739201 -3.5739201 -2.8440772 -2.8440772 -2.8440211 -2.8440211 -2.8439890 -2.8439890 -2.8439296 -2.8439296 -2.8414983 -2.8414982 -2.8414560 -2.8414560 -2.8414471 -2.8414470 -2.8414358 -2.8414358 -2.8387105 -2.8387105 -2.8386499 -2.8386499 -2.8386153 -2.8386153 -2.8386019 -2.8386019 -2.8383620 -2.8383620 -2.8383512 -2.8383512 -2.8383181 -2.8383181 -2.8383039 -2.8383039 -1.9415846 -1.9415846 -1.9413315 -1.9413315 -1.9409127 -1.9409127 -1.9405426 -1.9405426 -1.9377497 -1.9377497 -1.9373893 -1.9373893 -1.9370252 -1.9370252 -1.9368991 -1.9368991 -1.9367807 -1.9367807 -1.9367670 -1.9367670 -1.9367061 -1.9367061 -1.9365736 -1.9365736 -1.9358707 -1.9358707 -1.9358675 -1.9358675 -1.9358646 -1.9358646 -1.9358631 -1.9358631 -0.8936237 -0.8936237 -0.8928253 -0.8928253 -0.8917163 -0.8917163 -0.8909517 -0.8909517 -0.8347700 -0.8347700 -0.8347671 -0.8347671 -0.8346669 -0.8346669 -0.8346654 -0.8346654 -0.8044207 -0.8044207 -0.8044053 -0.8044053 -0.8043639 -0.8043638 -0.8043217 -0.8043217 -0.7981012 -0.7981012 -0.7980708 -0.7980708 -0.7980570 -0.7980570 -0.7980435 -0.7980435 -0.7487166 -0.7487166 -0.7477084 -0.7477084 -0.7434977 -0.7434977 -0.7423186 -0.7423186 -0.7423119 -0.7423119 -0.7403298 -0.7403298 -0.7403117 -0.7403117 -0.7360579 -0.7360579 -0.7259951 -0.7259951 -0.7245926 -0.7245926 -0.7245801 -0.7245801 -0.7238140 -0.7238140 -0.7225076 -0.7225076 -0.7224667 -0.7224667 -0.7207739 -0.7207739 -0.7205635 -0.7205635 -0.6760842 -0.6760842 -0.6760797 -0.6760797 -0.6743447 -0.6743446 -0.6742913 -0.6742913 -0.6640001 -0.6640001 -0.6636386 -0.6636386 -0.6628786 -0.6628786 -0.6615409 -0.6615409 -0.6594311 -0.6594311 -0.6589919 -0.6589919 -0.6573398 -0.6573398 -0.6569179 -0.6569179 -0.6552318 -0.6552318 -0.6551344 -0.6551344 -0.6546176 -0.6546175 -0.6544653 -0.6544653 -0.6110506 -0.6110506 -0.6110473 -0.6110473 -0.6109155 -0.6109155 -0.6109132 -0.6109132 -0.5946724 -0.5946724 -0.5945419 -0.5945419 -0.5940230 -0.5940230 -0.5936218 -0.5936218 -0.5924815 -0.5924815 -0.5917517 -0.5917517 -0.5916115 -0.5916115 -0.5902595 -0.5902595 -0.5852584 -0.5852584 -0.5847226 -0.5847226 -0.5845036 -0.5845036 -0.5835799 -0.5835799 -0.5823638 -0.5823638 -0.5814362 -0.5814362 -0.5796348 -0.5796348 -0.5786334 -0.5786334 -0.5779993 -0.5779993 -0.5774481 -0.5774481 -0.5759074 -0.5759074 -0.5751554 -0.5751554 -0.5725180 -0.5725180 -0.5724422 -0.5724422 -0.5716958 -0.5716958 -0.5715991 -0.5715991 -0.5646734 -0.5646734 -0.5593529 -0.5593529 -0.5573895 -0.5573895 -0.5572757 -0.5572757 -0.0346081 -0.0346081 -0.0345992 -0.0345992 -0.0345986 -0.0345986 -0.0345761 -0.0345761 -0.0313208 -0.0313208 -0.0313103 -0.0313103 -0.0312996 -0.0312996 -0.0312984 -0.0312984 0.0589387 0.0589387 0.0589464 0.0589464 0.0603133 0.0603133 0.0603149 0.0603149 0.1326888 0.1326888 0.1326902 0.1326902 0.1329548 0.1329548 0.1329725 0.1329725 0.1462094 0.1462094 0.1462687 0.1462687 0.1464303 0.1464303 0.1464862 0.1464862 0.1579817 0.1579817 0.1583018 0.1583018 0.1600745 0.1600745 0.1621916 0.1621916 0.1725499 0.1725499 0.1727970 0.1727970 0.1734245 0.1734246 0.1739064 0.1739064 0.1748351 0.1748351 0.1755213 0.1755213 0.1757938 0.1757938 0.1758270 0.1758270 0.2055876 0.2055876 0.2059061 0.2059061 0.2064636 0.2064636 0.2069564 0.2069564 0.2285067 0.2285067 0.2366059 0.2366059 0.2455103 0.2455104 0.2490468 0.2490468 0.2603233 0.2603233 0.2607638 0.2607638 0.2628701 0.2628701 0.2650151 0.2650151 0.2730973 0.2730973 0.2733869 0.2733869 0.2740542 0.2740542 0.2743263 0.2743263 0.3098324 0.3098325 0.3101642 0.3101642 0.3169313 0.3169313 0.3180868 0.3180868 0.3312842 0.3312842 0.3317386 0.3317386 0.3333527 0.3333527 0.3338520 0.3338521 0.3338768 0.3338768 0.3344284 0.3344284 0.3357329 0.3357329 0.3369840 0.3369840 0.3387961 0.3387961 0.3394515 0.3394516 0.3401323 0.3401323 0.3442263 0.3442263 0.3447735 0.3447735 0.3455755 0.3455755 0.3465363 0.3465363 0.3474713 0.3474713 0.3542179 0.3542179 0.3583262 0.3583263 0.3586582 0.3586582 0.3615499 0.3615499 0.3626491 0.3626491 0.3691026 0.3691026 0.3719809 0.3719809 0.3723805 0.3723805 0.3734398 0.3734398 0.3756755 0.3756755 0.3779393 0.3779393 0.3799326 0.3799326 0.3807496 0.3807496 0.3842410 0.3842410 0.3846909 0.3846909 0.3906130 0.3906130 0.3920694 0.3920694 0.3925356 0.3925356 0.3946973 0.3946973 0.3949705 0.3949705 0.3969574 0.3969574 0.3970362 0.3970362 0.3989515 0.3989515 0.3999150 0.3999150 0.4001409 0.4001409 0.4009936 0.4009936 0.4021318 0.4021319 0.4037346 0.4037346 0.4081584 0.4081584 0.4083345 0.4083345 0.4147610 0.4147610 0.4148740 0.4148740 0.4707132 0.4707133 0.4771141 0.4771142 0.4848046 0.4848046 0.4885537 0.4885537 0.4903323 0.4903323 0.4939255 0.4939255 0.4985187 0.4985187 0.5006993 0.5006993 0.5085503 0.5085503 0.5094165 0.5094165 0.5125417 0.5125417 0.5159836 0.5159836 0.5613772 0.5613772 0.5619974 0.5619974 0.5625906 0.5625906 0.5627812 0.5627812 0.5922726 0.5922726 0.5929349 0.5929349 0.5934604 0.5934604 0.5935268 0.5935268 0.6645356 0.6645356 0.6645811 0.6645811 0.6653183 0.6653183 0.6653396 0.6653396 0.6900482 0.6900482 0.6951940 0.6951940 0.6982259 0.6982259 0.6985272 0.6985272 0.7647698 0.7647698 0.7683229 0.7683229 0.7720469 0.7720469 0.7779818 0.7779818 0.7839762 0.7839762 0.7864772 0.7864772 0.7918228 0.7918228 0.7945419 0.7945419 0.7949970 0.7949970 0.7972058 0.7972058 0.8014903 0.8014903 0.8155719 0.8155719 0.8408033 0.8408033 0.8408536 0.8408536 0.8563043 0.8563043 0.8563811 0.8563811 0.8810613 0.8810613 0.8811533 0.8811533 0.8843721 0.8843721 0.8968503 0.8968503 0.9021300 0.9021300 0.9029175 0.9029175 0.9042189 0.9042189 0.9127314 0.9127314 0.9202574 0.9202574 0.9229126 0.9229126 0.9404446 0.9404446 0.9583028 0.9583028 0.9673984 0.9673984 0.9675714 0.9675715 0.9676332 0.9676332 0.9677842 0.9677842 0.9732406 0.9732406 0.9734711 0.9734711 0.9739562 0.9739562 0.9744123 0.9744123 0.9852827 0.9852827 1.0017097 1.0017097 1.0031897 1.0031897 1.0045658 1.0045658 1.0059158 1.0059158 1.0064993 1.0064993 1.0159055 1.0159055 1.0160258 1.0160258 1.0173411 1.0173411 1.0182419 1.0182419 1.0221746 1.0221746 1.0223476 1.0223476 1.0225884 1.0225884 1.0226542 1.0226542 1.0277268 1.0277268 1.0307244 1.0307244 1.0324194 1.0324194 1.0401031 1.0401031 1.0473287 1.0473287 1.0535710 1.0535710 1.0563150 1.0563150 1.0564883 1.0564883 1.0772437 1.0772437 1.0779072 1.0779072 1.0921004 1.0921004 1.1004648 1.1004648 1.1098841 1.1098841 1.1155696 1.1155696 1.1228954 1.1228954 1.1257716 1.1257716 1.1420464 1.1420464 1.1461007 1.1461007 1.1462479 1.1462479 1.1488802 1.1488802 1.1496312 1.1496312 1.1523900 1.1523900 1.1598412 1.1598412 1.1717193 1.1717193 1.1722190 1.1722190 1.1742977 1.1742977 1.1747571 1.1747571 1.1757908 1.1757908 1.1768099 1.1768099 1.1768479 1.1768479 1.1777536 1.1777536 1.1787448 1.1787448 1.1789255 1.1789255 1.1806575 1.1806575 1.1890451 1.1890451 1.1893713 1.1893713 1.1900393 1.1900393 1.1927857 1.1927857 1.1931394 1.1931394 1.1934376 1.1934376 1.1938567 1.1938567 1.1948875 1.1948875 1.2014066 1.2014066 1.2083373 1.2083373 1.2134922 1.2134922 1.2163825 1.2163825 1.2440763 1.2440763 1.2449896 1.2449896 1.2768954 1.2768954 1.2790543 1.2790543 1.2817480 1.2817480 1.2853848 1.2853848 1.2873735 1.2873735 1.2956681 1.2956681 1.2985899 1.2985899 1.3107149 1.3107149 1.3244637 1.3244637 1.3273762 1.3273762 1.3351804 1.3351804 1.3384871 1.3384871 1.3408081 1.3408081 1.3417542 1.3417542 1.3446842 1.3446842 1.3592593 1.3592593 1.3603448 1.3603448 1.3905579 1.3905579 1.4082211 1.4082211 1.4082341 1.4082341 1.4083777 1.4083777 1.4083947 1.4083947 1.4222002 1.4222002 1.4222955 1.4222955 1.4401046 1.4401046 1.4426330 1.4426330 1.4603815 1.4603815 1.4656072 1.4656072 1.4665593 1.4665593 1.4699827 1.4699827 1.4713432 1.4713432 1.4721224 1.4721224 1.4825744 1.4825744 1.4877695 1.4877695 1.4938592 1.4938592 1.4948272 1.4948272 1.4968153 1.4968153 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.234580 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.045314.0399 1.0272 1.0271 1.0246 0.6742 1.2469 0.7313 1.2705 1.2707 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0235 -6.1974 5.8355 -3.1137 0.4346 -0.1949 13.9993 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1441 0.2008 0.1383 0.2246 4.6107 0.4153 0.0406 0.2562 QXX QXY QYY QZZ UP TO R :VZZ001: -2.31727 -0.00195 -2.33113 4.64840 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.234581 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.045314.0399 1.0272 1.0271 1.0246 0.6742 1.2469 0.7313 1.2705 1.2707 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0238 -6.1966 5.8355 -3.1137 0.4354 -0.1946 13.9993 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1439 0.2003 0.1384 0.2246 4.6099 0.4152 0.0406 0.2562 QXX QXY QYY QZZ UP TO R :VZZ002: -2.32057 0.00195 -2.32854 4.64911 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537840 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4081 0.1606 0.0143 1.7792 1.7791 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9185 -1.9330 5.2532 -0.6196 0.0095 -0.4817 0.0015 -0.6405 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.2954 0.1549 0.2944 0.1512 0.2868 0.0128 0.2900 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20267 3.28177 3.18486 -6.38753 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538072 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9184 -1.9327 5.2529 -0.6193 0.0094 -0.4841 0.0015 -0.6422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0334 0.2986 0.1552 0.2948 0.1516 0.2871 0.0128 0.2890 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18509 3.31072 3.21222 -6.39731 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537820 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9184 -1.9330 5.2531 -0.6196 0.0095 -0.4815 0.0015 -0.6409 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0335 0.2948 0.1549 0.2936 0.1512 0.2865 0.0128 0.2891 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20512 -3.28071 3.18321 -6.38833 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538069 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9184 -1.9327 5.2529 -0.6193 0.0094 -0.4865 0.0015 -0.6427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0334 0.2985 0.1552 0.2952 0.1517 0.2868 0.0128 0.2890 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18708 -3.31031 3.21034 -6.39742 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568892 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6668 -0.7125 0.1076 -0.1877 0.0034 -0.9663 0.0009 -1.2685 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0306 0.2302 3.7455 0.2646 0.0106 0.3684 0.0026 0.3799 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80953 0.07765 -3.80889 7.61842 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568989 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0141 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6668 -0.7122 0.1114 -0.1819 0.0034 -0.9635 0.0009 -1.2667 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0305 0.2297 3.7418 0.2663 0.0106 0.3684 0.0026 0.3803 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82903 0.04526 -3.83720 7.66623 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568882 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6668 -0.7124 0.1081 -0.1868 0.0034 -0.9648 0.0009 -1.2662 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0306 0.2284 3.7449 0.2639 0.0106 0.3677 0.0026 0.3794 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80763 -0.04705 -3.80973 7.61736 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568972 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0141 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6667 -0.7123 0.1098 -0.1843 0.0034 -0.9658 0.0009 -1.2689 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0306 0.2298 3.7433 0.2656 0.0106 0.3687 0.0026 0.3805 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82856 -0.07860 -3.83711 7.66567 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697086 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9511 0.0381 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6567 -0.8119 0.1575 -0.2286 0.0074 -1.4102 0.0020 -1.9475 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0377 0.2629 3.7935 0.2778 0.0307 0.4188 0.0077 0.3874 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13014 -8.35884 3.12962 -6.25975 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697096 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9511 0.0381 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6567 -0.8119 0.1579 -0.2282 0.0074 -1.4109 0.0020 -1.9468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0377 0.2637 3.7932 0.2782 0.0307 0.4188 0.0077 0.3874 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12992 -8.35933 3.12931 -6.25923 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.029522 :SUM : SUM OF EIGENVALUES = -766.001678077 :XSUM : SUM OF EIGENVALUES = -766.553841090 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1268713356 Phidc= 93.8334703332 Eimp-TrlogGimp= -42.9838784269 Tr(Sigma*G)/2-Phidc= -50.7065989976 = 17.524870779 sum_i Sigma_oo(i)*n(i)/2= 43.3672348458 *n/2= 44.086312127 :EORB -29.8149329022 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.928286550 0.000000000 0.000000000 23.928286550 :1S 001: 1S -5586.651354905 Ry :2S 001: 2S -975.842860016 Ry :2PP001: 2P* -934.623345935 Ry :2P 001: 2P -814.978669789 Ry :3S 001: 3S -227.562205876 Ry :3PP001: 3P* -209.124535514 Ry :3P 001: 3P -182.925097558 Ry :3DD001: 3D* -152.196867280 Ry :3D 001: 3D -146.536149707 Ry :4S 001: 4S -47.857678936 Ry :4PP001: 4P* -40.081487957 Ry :4P 001: 4P -33.885017280 Ry :4DD001: 4D* -21.153489936 Ry :4D 001: 4D -20.003336387 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.134345499 0.000000000 0.000000000 -24.134345499 :1S 002: 1S -5586.651371836 Ry :2S 002: 2S -975.842877806 Ry :2PP002: 2P* -934.623363544 Ry :2P 002: 2P -814.978687514 Ry :3S 002: 3S -227.562223806 Ry :3PP002: 3P* -209.124553500 Ry :3P 002: 3P -182.925115373 Ry :3DD002: 3D* -152.196885325 Ry :3D 002: 3D -146.536167724 Ry :4S 002: 4S -47.857691281 Ry :4PP002: 4P* -40.081500193 Ry :4P 002: 4P -33.885028599 Ry :4DD002: 4D* -21.153501007 Ry :4D 002: 4D -20.003347174 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.492227031 0.000000000 0.000000000 94.492227031 :1S 003: 1S -1169.832099417 Ry :2S 003: 2S -157.442736849 Ry :2PP003: 2P* -143.181003241 Ry :2P 003: 2P -138.152992937 Ry :3S 003: 3S -23.441584293 Ry :3PP003: 3P* -18.262805654 Ry :3P 003: 3P -17.492042180 Ry :3DD003: 3D* -8.405198719 Ry :3D 003: 3D -8.270704469 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.789912559 0.000000000 0.000000000 86.789912559 :1S 004: 1S -1169.831818967 Ry :2S 004: 2S -157.442440571 Ry :2PP004: 2P* -143.180708453 Ry :2P 004: 2P -138.152697857 Ry :3S 004: 3S -23.441284882 Ry :3PP004: 3P* -18.262506079 Ry :3P 004: 3P -17.491742420 Ry :3DD004: 3D* -8.404897829 Ry :3D 004: 3D -8.270403512 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.687730400 0.000000000 0.000000000 94.687730400 :1S 005: 1S -1169.832097184 Ry :2S 005: 2S -157.442734572 Ry :2PP005: 2P* -143.181000956 Ry :2P 005: 2P -138.152990654 Ry :3S 005: 3S -23.441582452 Ry :3PP005: 3P* -18.262803810 Ry :3P 005: 3P -17.492040349 Ry :3DD005: 3D* -8.405196857 Ry :3D 005: 3D -8.270702611 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.642110953 0.000000000 0.000000000 86.642110953 :1S 006: 1S -1169.831812754 Ry :2S 006: 2S -157.442435235 Ry :2PP006: 2P* -143.180702960 Ry :2P 006: 2P -138.152692391 Ry :3S 006: 3S -23.441281208 Ry :3PP006: 3P* -18.262502392 Ry :3P 006: 3P -17.491738778 Ry :3DD006: 3D* -8.404894143 Ry :3D 006: 3D -8.270399842 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.760968648 0.000000000 0.000000000 265.760968648 :1S 007: 1S -36.591511983 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.587535151 0.000000000 0.000000000 266.587535151 :1S 008: 1S -36.591311099 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.788288411 0.000000000 0.000000000 265.788288411 :1S 009: 1S -36.591527109 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570266746 0.000000000 0.000000000 266.570266746 :1S 010: 1S -36.591315087 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643413740 -180.049419056 -180.061714664 -1.803821186 :1S 011: 1S -36.638237245 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.633825586 -180.055522088 -180.042020693 1.806898764 :1S 012: 1S -36.638237923 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.728432 0.000000 5496469.109265 5504166.837697 :RTO002: 2 7697.719753 0.000000 5496469.114224 5504166.833978 :RTO003: 3 163.937944 0.000000 72195.838591 72359.776535 :RTO004: 4 163.918105 0.000000 72195.839397 72359.757502 :RTO005: 5 163.937777 0.000000 72195.838574 72359.776351 :RTO006: 6 163.917885 0.000000 72195.839307 72359.757192 :RTO007: 7 15.118830 0.000000 304.084543 319.203373 :RTO008: 8 15.117757 0.000000 304.084641 319.202398 :RTO009: 9 15.118719 0.000000 304.084552 319.203271 :RTO010: 10 15.117676 0.000000 304.084634 319.202310 :RTO011: 11 14.964763 0.000000 304.065512 319.030275 :RTO012: 12 14.964775 0.000000 304.065514 319.030288 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2890681 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2345668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2345676 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376671 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378993 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376467 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378960 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688921 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689886 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688822 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689715 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970856 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970959 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.02643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2712080 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335510 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335497 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376555 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378837 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376576 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378893 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688779 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689606 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688711 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689558 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970867 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970862 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007305 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007369 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000075 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000204 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000148 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000065 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000114 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000301 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000126 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000121 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000317 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000294 :DIS : CHARGE DISTANCE ( 0.0007369 for atom 2 spin 1) 0.0001218 :BIG check (qbig,qrms,qtot) 0.246D-03 0.197D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 25 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.259E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 3.069E-04 % Step History 1 5.4053E-02 1.7377E-01 5.4633E-02 1.0000E+00 2 5.8509E-02 1.3638E+00 3.1917E-01 1.0000E+00 3 5.1150E-02 7.7961E-01 2.3696E-01 1.0000E+00 4 5.3171E-02 4.6113E+00 3.1154E-01 1.0000E+00 5 4.0421E-02 8.7881E-01 5.8412E-02 1.0000E+00 6 3.6935E-02 6.3719E-01 7.2195E-02 1.0000E+00 7 4.2624E-02 8.2296E-01 1.1742E-01 1.0000E+00 8 5.0254E-02 8.2296E-01 1.2870E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 17 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.100475E-03 0.000000E+00 1.779290E-03 7.398134E+00 7.401721E+00 0.000000E+00 2 1.723994E-03 0.000000E+00 5.811844E-05 4.671027E-01 4.679608E-01 0.000000E+00 3 -7.852948E-04 0.000000E+00 1.277228E-03 1.021391E-01 1.017822E-01 0.000000E+00 4 1.686889E-04 1.771235E-04 4.146679E-04 2.477170E-02 2.501899E-02 0.000000E+00 5 1.686889E-04 -1.771235E-04 -5.745331E-05 4.673781E-03 4.771287E-03 0.000000E+00 6 9.086803E-05 0.000000E+00 2.776225E-04 2.100286E-03 2.118664E-03 0.000000E+00 7 3.553927E-06 0.000000E+00 5.227845E-04 4.775291E-04 4.895071E-04 0.000000E+00 8 1.146207E-05 0.000000E+00 2.101774E-04 6.012052E-04 6.203398E-04 0.000000E+00 :INFO : / 0.118D+03 0.239D+04 :INFO : Ratio Explained 2.417E-06 Expected diagonalization 3.0355E+00 1.7230E-03 :INFO : Singular value 7.402E+00 Weight 1.000E+00 Projections 1.593E-03 -1.461E-03 :INFO : Singular value 4.680E-01 Weight 1.000E+00 Projections -5.494E-04 -4.095E-05 :INFO : Singular value 1.018E-01 Weight 9.997E-01 Projections -3.682E-04 1.964E-04 :INFO : Singular value 2.502E-02 Weight 9.953E-01 Projections 1.623E-04 -7.792E-04 :INFO : Singular value 4.772E-03 Weight 8.846E-01 Projections 1.012E-03 -1.616E-03 :INFO : Singular value 2.119E-03 Weight 6.020E-01 Projections 6.629E-04 6.525E-04 :INFO : Singular value 6.202E-04 Weight 1.147E-01 Projections 5.757E-04 6.267E-06 :INFO : Singular value 4.894E-04 Weight 7.467E-02 Projections 1.067E-03 3.371E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 147.07 5.392E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 143.03 4.262E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.401D-01 0.200D+00 0.223D+01 0.401D-01 :DIRM : MEMORY 8/8 RESCALE 3.23 RED 1.703 PRED 0.129 NEXT 0.067 COND 8.90E-01 :INFOA : Angle MSEC to MSR1 Full 16.69 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.353E-06 |PRATT|= 3.030E-03 ANGLE= 61.5 DEGREES :DIRQ : |MSR1|= 1.590E-05 |PRATT|= 2.595E-03 ANGLE= 78.4 DEGREES :DIR : |MSR1|= 1.678E-05 |PRATT|= 3.989E-03 ANGLE= 76.1 DEGREES :MIX : MSR1 REGULARIZATION: 1.72E-03 GREED: 0.040 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335505 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376556 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378835 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376560 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378857 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688783 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689617 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688715 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689550 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970882 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.26871040 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.777 0.000 0.000 -6.777 partial forces :FOR002: 2.ATOM 6.861 0.000 0.000 6.861 partial forces :FOR003: 3.ATOM 2.846 0.000 0.000 2.846 partial forces :FOR004: 4.ATOM 2.532 0.000 0.000 2.532 partial forces :FOR005: 5.ATOM 2.835 0.000 0.000 2.835 partial forces :FOR006: 6.ATOM 2.554 0.000 0.000 2.554 partial forces :FOR007: 7.ATOM 83.182 0.000 0.000 -83.182 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.212 0.000 0.000 -83.212 partial forces :FOR010: 10.ATOM 83.809 0.000 0.000 -83.809 partial forces :FOR011: 11.ATOM 84.665 59.867 59.862 0.827 partial forces :FOR012: 12.ATOM 84.656 59.856 59.860 -0.829 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.777 partial forces :FCA002: 2.ATOM 0.000 0.000 6.861 partial forces :FCA003: 3.ATOM 0.000 0.000 2.846 partial forces :FCA004: 4.ATOM 0.000 0.000 2.532 partial forces :FCA005: 5.ATOM 0.000 0.000 2.835 partial forces :FCA006: 6.ATOM 0.000 0.000 2.554 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.182 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.212 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.809 partial forces :FCA011: 11.ATOM 59.867 59.862 0.827 partial forces :FCA012: 12.ATOM 59.856 59.860 -0.829 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.776920085 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.861348316 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.845773496 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532002183 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.834808001 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.553841793 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181580217 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828749134 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.211547444 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.809393605 partial forces :FGL011: 11.ATOM 59.867241108 59.862066422 0.826696795 partial forces :FGL012: 12.ATOM 59.855544273 59.860102660 -0.828833492 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE107:107. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53435 *10**21 V / m**2 V20 TOT/SRF= 3.92686 -0.07047 V22 TOT/SRF= 0.00839 0.00004 V22M TOT/SRF= -0.00191 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25878 -0.00191 0.00000 -2.25857 0.00000 0.00000 -0.00191 -2.27557 0.00000 0.00000 -2.27578 0.00000 0.00000 0.00000 4.53435 0.00000 0.00000 4.53435 MAIN DIRECTIONS OF THE EFG 1.0000 0.1123 0.0000 -0.1123 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.4 :ETA001: ASYMM. ETA = 0.00380 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52301 *10**21 V / m**2 V20 TOT/SRF= 3.91704 -0.07050 V22 TOT/SRF= 0.00251 0.00002 V22M TOT/SRF= 0.00193 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25899 0.00193 0.00000 -2.25834 0.00000 0.00000 0.00193 -2.26402 0.00000 0.00000 -2.26467 0.00000 0.00000 0.00000 4.52301 0.00000 0.00000 4.52301 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3399 0.0000 0.3399 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.8 :ETA002: ASYMM. ETA = 0.00140 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00859 0.00009 V22M TOT/SRF= 3.30286 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21603 3.30286 0.00000 6.51031 0.00000 0.00000 3.30286 3.19885 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54372 *10**21 V / m**2 V20 TOT/SRF= -5.56352 -0.03583 V22 TOT/SRF= -0.01316 -0.00009 V22M TOT/SRF= 3.33160 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19894 3.33160 0.00000 -0.11952 0.00000 0.00000 3.33160 3.22526 0.00000 0.00000 6.54372 0.00000 0.00000 0.00000 -6.42419 0.00000 0.00000 -6.42419 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50913 *10**21 V / m**2 V20 TOT/SRF= -5.55570 -0.03580 V22 TOT/SRF= 0.01140 0.00009 V22M TOT/SRF= -3.30153 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21899 -3.30153 0.00000 6.50913 0.00000 0.00000 -3.30153 3.19618 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41517 0.00000 0.00000 -6.41517 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01215 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20027 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22458 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24784 *10**21 V / m**2 V20 TOT/SRF= 7.14284 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12410 0.07796 0.00000 -4.20188 0.00000 0.00000 0.07796 -4.12374 0.00000 0.00000 -4.04596 0.00000 0.00000 0.00000 8.24784 0.00000 0.00000 8.24784 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29612 *10**21 V / m**2 V20 TOT/SRF= 7.18465 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04571 0.00000 -4.10218 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29612 0.00000 0.00000 8.29612 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9172 0.0000 0.9172 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24717 *10**21 V / m**2 V20 TOT/SRF= 7.14226 0.51742 V22 TOT/SRF= 0.00136 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12222 -0.04748 0.00000 -4.07608 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17108 0.00000 0.00000 0.00000 8.24717 0.00000 0.00000 8.24717 MAIN DIRECTIONS OF THE EFG 1.0000 0.9718 0.0000 -0.9718 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29494 *10**21 V / m**2 V20 TOT/SRF= 7.18363 0.51784 V22 TOT/SRF= 0.00398 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14349 -0.07895 0.00000 -4.06842 0.00000 0.00000 -0.07895 -4.15145 0.00000 0.00000 -4.22651 0.00000 0.00000 0.00000 8.29494 0.00000 0.00000 8.29494 MAIN DIRECTIONS OF THE EFG 1.0000 0.9509 0.0000 -0.9509 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75658 *10**21 V / m**2 V20 TOT/SRF= -5.94859 -0.47972 V22 TOT/SRF= 0.00012 -0.00000 V22M TOT/SRF= -9.32213 -0.87275 V21 TOT/SRF= -0.07627 -0.00080 V21M TOT/SRF= -0.11412 -0.00141 3.43453 -9.32213 -0.07627 12.75658 0.00000 0.00000 -9.32213 3.43430 -0.11412 0.00000 -5.86957 0.00000 -0.07627 -0.11412 -6.86883 0.00000 0.00000 -6.88701 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75669 *10**21 V / m**2 V20 TOT/SRF= -5.94802 -0.47971 V22 TOT/SRF= 0.00045 -0.00000 V22M TOT/SRF= -9.32255 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11665 0.00146 3.43454 -9.32255 0.07428 12.75669 0.00000 0.00000 -9.32255 3.43364 0.11665 0.00000 -5.87020 0.00000 0.07428 0.11665 -6.86818 0.00000 0.00000 -6.88649 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.784112437 0.000000000 0.000000000 -30.784112437 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.927727870 0.000000000 0.000000000 30.927727870 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.642339142 0.000000000 0.000000000 -91.642339142 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.247291679 0.000000000 0.000000000 -84.247291679 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.881023172 0.000000000 0.000000000 -91.881023172 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.124541542 0.000000000 0.000000000 -84.124541542 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.943341533 0.000000000 0.000000000 -348.943341533 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.416905640 0.000000000 0.000000000 -350.416905640 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.993161654 0.000000000 0.000000000 -348.993161654 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.372892805 0.000000000 0.000000000 -350.372892805 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.308826236 239.916140313 239.924504023 2.637716451 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.289433954 239.911745073 239.901582559 -2.627785092 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254501E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254501E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254501E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254501E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534018E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534018E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540133E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540133E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534075E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534075E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540054E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540054E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234749E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234749E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212519E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212519E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235024E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235024E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212581E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212581E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444549E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444549E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444534E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444534E-02 :DEN : DENSITY INTEGRAL = -154607.59371586 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 150 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 166 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 170 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 168 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 180 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 197 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 188 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984490 -6.2984462 -6.2984460 -6.2984437 -6.2981479 :EIG00006: -6.2981478 -6.2981464 -6.2981463 -3.6852820 -3.6852701 :EIG00011: -3.6852683 -3.6852632 -3.6852544 -3.6852530 -3.6852360 :EIG00016: -3.6852328 -3.6851885 -3.6851859 -3.6851851 -3.6851824 :EIG00021: -3.6851746 -3.6851699 -3.6851680 -3.6851670 -3.6851252 :EIG00026: -3.6850900 -3.6850742 -3.6850718 -3.6850650 -3.6850491 :EIG00031: -3.6850481 -3.6850329 -3.6784797 -3.6784745 -3.6784714 :EIG00036: -3.6784602 -3.6784351 -3.6784267 -3.6784256 -3.6784234 :EIG00041: -3.6771344 -3.6771219 -3.6771175 -3.6771144 -3.6771124 :EIG00046: -3.6771075 -3.6771036 -3.6771010 -3.6771001 -3.6770980 :EIG00051: -3.6770942 -3.6770923 -3.6770860 -3.6770796 -3.6770768 :EIG00056: -3.6770753 -3.6681541 -3.6681535 -3.6681511 -3.6681440 :EIG00061: -3.6681409 -3.6681280 -3.6681090 -3.6680878 -3.1243996 :EIG00066: -3.1243959 -3.1243951 -3.1243896 -3.1243747 -3.1243702 :EIG00071: -3.1243641 -3.1243581 -3.1230659 -3.1230639 -3.1230361 :EIG00076: -3.1230349 -3.1230250 -3.1230179 -3.1230178 -3.1230074 :EIG00081: -3.1184692 -3.1184423 -3.1184360 -3.1184026 -3.1183782 :EIG00086: -3.1183780 -3.1183604 -3.1183603 -1.9415858 -1.9413338 :EIG00091: -1.9409168 -1.9405488 -1.9377511 -1.9373924 -1.9370287 :EIG00096: -1.9369013 -1.9367819 -1.9367684 -1.9367085 -1.9365781 :EIG00101: -1.9358718 -1.9358686 -1.9358657 -1.9358642 -0.8931886 :EIG00106: -0.8923890 -0.8912746 -0.8905033 -0.8340956 -0.8340919 :EIG00111: -0.8339973 -0.8339944 -0.8016282 -0.8015878 -0.8015686 :EIG00116: -0.8014592 -0.8005848 -0.8005685 -0.8004656 -0.8004635 :EIG00121: -0.7471480 -0.7459532 -0.7415851 -0.7413388 -0.7413315 :EIG00126: -0.7392426 -0.7392414 -0.7339970 -0.7250811 -0.7229409 :EIG00131: -0.7229387 -0.7220328 -0.7205073 -0.7205062 -0.7196706 :EIG00136: -0.7195527 -0.6442101 -0.6442087 -0.6416863 -0.6416668 :EIG00141: -0.6372531 -0.6372154 -0.6322349 -0.6322205 -0.6277981 :EIG00146: -0.6277931 -0.6258215 -0.6258203 -0.6236683 -0.6236541 :EIG00151: -0.6223649 -0.6223212 -0.6200620 -0.6199444 -0.6176861 :EIG00156: -0.6174916 -0.6144558 -0.6142020 -0.6141064 -0.6119085 :EIG00161: -0.6090627 -0.6078733 -0.6042429 -0.6023629 -0.6017113 :EIG00166: -0.6014041 -0.6013440 -0.6011114 -0.6002950 -0.5980832 :EIG00171: -0.5979861 -0.5969847 -0.5964682 -0.5960801 -0.5960590 :EIG00176: -0.5947880 -0.5920159 -0.5919831 -0.5896721 -0.5896262 :EIG00181: -0.5799879 -0.5748092 -0.5740367 -0.5731640 -0.0333168 :EIG00186: -0.0333088 -0.0333075 -0.0332810 -0.0286479 -0.0286354 :EIG00191: -0.0286267 -0.0286218 0.0583955 0.0584025 0.0597154 :EIG00196: 0.0597158 0.1404243 0.1404435 0.1413014 0.1413655 :EIG00201: 0.1431655 0.1432203 0.1442020 0.1442126 0.1613223 :EIG00206: 0.1617594 0.1638465 0.1663410 0.1693385 0.1693400 :EIG00211: 0.1727000 0.1727003 0.1871960 0.1873964 0.1879503 :EIG00216: 0.1885506 0.1917647 0.1921155 0.1926138 0.1929914 :EIG00221: 0.2249209 0.2340686 0.2448111 0.2496254 0.2687176 :EIG00226: 0.2687952 0.2692720 0.2693069 0.2697304 0.2701790 :EIG00231: 0.2706985 0.2724189 0.3100163 0.3103165 0.3173828 :EIG00236: 0.3184659 0.3318088 0.3318609 0.3333542 0.3341433 :EIG00241: 0.3355977 0.3356919 0.3365073 0.3378087 0.3378875 :EIG00246: 0.3385362 0.3394151 0.3436100 0.3445685 0.3461160 :EIG00251: 0.3468752 0.3474541 0.3539498 0.3600966 0.3602227 :EIG00256: 0.3630720 0.3643180 0.3685910 0.3718430 0.3723164 :EIG00261: 0.3734609 0.3756359 0.3794731 0.3814643 0.3816045 :EIG00266: 0.3844521 0.3861482 0.3906828 0.3927516 0.3935335 :EIG00271: 0.3953795 0.3958031 0.3961230 0.3977654 0.3989683 :EIG00276: 0.3994469 0.3996334 0.3998014 0.4021462 0.4027114 :EIG00281: 0.4081890 0.4082899 0.4148017 0.4148155 0.4812163 :EIG00286: 0.4812513 0.4874235 0.4876071 0.4960376 0.4962352 :EIG00291: 0.5010860 0.5012837 0.5017589 0.5017743 0.5021717 :EIG00296: 0.5022401 0.5774053 0.5776986 0.5780619 0.5784530 :EIG00301: 0.5793002 0.5801947 0.5803618 0.5805408 0.6606178 :EIG00306: 0.6606322 0.6614198 0.6615504 0.6855957 0.6904277 :EIG00311: 0.6931767 0.6933427 0.7647654 0.7679552 0.7720281 :EIG00316: 0.7778172 0.7834836 0.7836824 0.7874656 0.7901619 :EIG00321: 0.7908746 0.7971459 0.8000698 0.8155265 0.8407454 :EIG00326: 0.8407789 0.8561706 0.8562331 0.8808894 0.8809621 :EIG00331: 0.8843807 0.8969177 0.9019294 0.9027053 0.9042116 :EIG00336: 0.9127610 0.9202482 0.9229271 0.9404325 0.9582839 :EIG00341: 0.9674195 0.9675804 0.9675954 0.9677934 0.9693759 :EIG00346: 0.9695714 0.9700422 0.9705074 0.9852647 1.0017437 :EIG00351: 1.0031766 1.0046682 1.0060743 1.0065271 1.0159635 :EIG00356: 1.0165665 1.0170454 1.0170708 1.0220544 1.0222925 :EIG00361: 1.0223060 1.0223802 1.0275844 1.0306410 1.0321955 :EIG00366: 1.0398942 1.0470369 1.0534115 1.0561941 1.0563241 :EIG00371: 1.0772449 1.0778157 1.0921086 1.1004722 1.1099160 :EIG00376: 1.1156494 1.1237265 1.1249736 1.1419223 1.1463121 :EIG00381: 1.1463730 1.1486979 1.1494051 1.1519413 1.1596139 :EIG00386: 1.1716779 1.1722437 1.1742390 1.1750681 1.1755546 :EIG00391: 1.1766488 1.1769397 1.1776100 1.1785899 1.1788256 :EIG00396: 1.1806075 1.1892178 1.1894062 1.1900297 1.1929699 :EIG00401: 1.1930101 1.1933956 1.1937950 1.1946781 1.2014056 :EIG00406: 1.2080553 1.2136307 1.2160302 1.2441304 1.2448544 :EIG00411: 1.2769014 1.2790449 1.2817687 1.2853728 1.2874003 :EIG00416: 1.2956481 1.2985680 1.3107008 1.3244890 1.3274421 :EIG00421: 1.3351364 1.3385176 1.3407835 1.3417332 1.3446652 :EIG00426: 1.3592799 1.3603443 1.3905413 1.4081772 1.4082329 :EIG00431: 1.4083405 1.4083453 1.4231611 1.4232798 1.4416141 :EIG00436: 1.4432728 1.4617344 1.4654172 1.4661015 1.4715766 :EIG00441: 1.4720390 1.4734901 1.4875443 1.4931533 1.4951301 :EIG00446: 1.4979936 1.4997816 1.5147351 1.5293018 1.5357711 :EIG00451: 1.5384424 1.5442120 1.5583237 1.5607393 1.5622450 :EIG00456: 1.5630293 1.5632119 1.5677026 1.5692608 1.5699752 :EIG00461: 1.5726795 1.5732943 1.5751042 1.5752091 1.5948407 :EIG00466: 1.5969395 1.6148308 1.6198066 1.6238501 1.6362286 :EIG00471: 1.6505706 1.6509102 1.6606217 1.6711898 1.6771350 :EIG00476: 1.6826633 1.6831770 1.6860839 1.6877803 1.7015994 :EIG00481: 1.7133804 1.7190937 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044253 1.8056191 :EIG00491: 1.8213618 1.8229413 1.8286192 1.8318782 1.8320339 :EIG00496: 1.8515393 1.8568161 1.8579726 1.8690395 1.8794948 :EIG00501: 1.8950682 1.9016388 1.9023795 1.9076950 1.9112167 :EIG00506: 1.9114466 1.9257789 1.9407358 1.9440972 1.9470049 :EIG00511: 1.9487439 1.9499830 1.9606618 1.9617350 1.9725517 :EIG00516: 1.9787574 1.9801228 1.9824907 1.9866891 1.9964404 :EIG00521: 2.0051103 2.0113794 2.0120326 2.0122303 2.0187624 :EIG00526: 2.0189830 2.0231433 2.0277015 2.0297097 2.0308405 :EIG00531: 2.0336387 2.0361317 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442992 2.0476736 2.0506259 2.0555029 2.0589163 :EIG00541: 2.0606335 2.0697571 2.0775046 2.0783785 2.0852423 :EIG00546: 2.0868184 2.0899037 2.0931706 2.0973733 2.0993029 :EIG00551: 2.1021389 2.1032073 2.1035798 2.1106832 2.1111699 :EIG00556: 2.1148823 2.1155804 2.1164074 2.1165691 2.1265014 :EIG00561: 2.1276941 2.1292694 2.1299266 2.1414371 2.1426958 :EIG00566: 2.1448558 2.1486837 2.1554529 2.1646421 2.1708493 :EIG00571: 2.1737103 2.1817063 2.1956786 2.1972355 2.2056452 :EIG00576: 2.2271993 2.2536514 2.2556467 2.2621883 2.2649455 :EIG00581: 2.2652228 2.2715574 2.2730250 2.2765435 2.2785084 :EIG00586: 2.2786852 2.2797162 2.2951267 2.2960662 2.2981217 :EIG00591: 2.2982658 2.3056890 2.3073656 2.3120467 2.3130775 :EIG00596: 2.3167561 2.3172438 2.3178631 2.3322186 2.3348102 :EIG00601: 2.3431153 2.3484459 2.3493511 2.3508344 2.3570720 :EIG00606: 2.3577004 2.3592365 2.3614928 2.3617296 2.3631053 :EIG00611: 2.3684987 2.3732380 2.3798244 2.3812823 2.3886451 :EIG00616: 2.3923428 2.3996199 2.3997770 2.4005981 2.4025615 :EIG00621: 2.4066482 2.4125240 2.4135097 2.4152637 2.4171930 :EIG00626: 2.4186599 2.4233361 2.4234352 2.4367452 2.4367647 :EIG00631: 2.4403735 2.4419817 2.4460383 2.4468421 2.4599238 :EIG00636: 2.4629456 2.4638999 2.4642554 2.4729477 2.4754661 :EIG00641: 2.4770098 2.4796627 2.4816428 2.4861021 2.4889151 :EIG00646: 2.4889921 2.4957809 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984490 -6.2984490 -6.2984462 -6.2984462 -6.2984460 -6.2984460 -6.2984437 -6.2984437 -6.2981479 -6.2981479 -6.2981478 -6.2981478 -6.2981464 -6.2981464 -6.2981463 -6.2981463 -3.8134829 -3.8134829 -3.8134571 -3.8134571 -3.8134447 -3.8134447 -3.8134177 -3.8134177 -3.8134172 -3.8134172 -3.8134075 -3.8134075 -3.8134044 -3.8134044 -3.8133995 -3.8133995 -3.8133117 -3.8133117 -3.8133065 -3.8133065 -3.8132969 -3.8132969 -3.8132893 -3.8132893 -3.8132367 -3.8132367 -3.8132313 -3.8132313 -3.8132304 -3.8132304 -3.8132296 -3.8132296 -3.8044763 -3.8044763 -3.8044635 -3.8044635 -3.8044581 -3.8044581 -3.8044513 -3.8044513 -3.8044485 -3.8044485 -3.8044461 -3.8044461 -3.8044434 -3.8044434 -3.8044282 -3.8044282 -3.7062421 -3.7062420 -3.7060840 -3.7060839 -3.7059626 -3.7059626 -3.7059400 -3.7059399 -3.7052190 -3.7052189 -3.7050964 -3.7050964 -3.7050946 -3.7050945 -3.7049313 -3.7049313 -3.5868070 -3.5868070 -3.5867861 -3.5867861 -3.5867713 -3.5867713 -3.5867513 -3.5867513 -3.5867198 -3.5867198 -3.5867099 -3.5867099 -3.5867074 -3.5867074 -3.5867041 -3.5867041 -3.5827059 -3.5827059 -3.5826914 -3.5826914 -3.5826886 -3.5826886 -3.5826565 -3.5826565 -3.5826414 -3.5826414 -3.5826336 -3.5826336 -3.5826321 -3.5826321 -3.5826303 -3.5826303 -3.5815417 -3.5815417 -3.5815333 -3.5815333 -3.5815227 -3.5815227 -3.5815206 -3.5815206 -3.5814981 -3.5814981 -3.5814864 -3.5814863 -3.5814842 -3.5814842 -3.5814785 -3.5814785 -3.5739752 -3.5739752 -3.5739632 -3.5739632 -3.5739588 -3.5739588 -3.5739538 -3.5739538 -3.5739501 -3.5739501 -3.5739469 -3.5739469 -3.5739408 -3.5739408 -3.5739197 -3.5739197 -2.8440763 -2.8440763 -2.8440202 -2.8440202 -2.8439881 -2.8439881 -2.8439287 -2.8439287 -2.8414974 -2.8414974 -2.8414552 -2.8414552 -2.8414462 -2.8414461 -2.8414349 -2.8414349 -2.8387095 -2.8387095 -2.8386490 -2.8386490 -2.8386144 -2.8386144 -2.8386010 -2.8386010 -2.8383611 -2.8383611 -2.8383503 -2.8383502 -2.8383171 -2.8383171 -2.8383030 -2.8383030 -1.9415856 -1.9415856 -1.9413326 -1.9413326 -1.9409137 -1.9409137 -1.9405436 -1.9405436 -1.9377506 -1.9377506 -1.9373902 -1.9373902 -1.9370259 -1.9370259 -1.9368997 -1.9368997 -1.9367818 -1.9367818 -1.9367682 -1.9367682 -1.9367074 -1.9367074 -1.9365751 -1.9365751 -1.9358718 -1.9358718 -1.9358686 -1.9358686 -1.9358657 -1.9358657 -1.9358642 -1.9358642 -0.8936228 -0.8936228 -0.8928244 -0.8928244 -0.8917154 -0.8917154 -0.8909507 -0.8909507 -0.8347691 -0.8347691 -0.8347661 -0.8347661 -0.8346659 -0.8346659 -0.8346645 -0.8346645 -0.8044198 -0.8044198 -0.8044044 -0.8044044 -0.8043629 -0.8043629 -0.8043207 -0.8043207 -0.7981004 -0.7981004 -0.7980699 -0.7980699 -0.7980561 -0.7980561 -0.7980427 -0.7980427 -0.7487168 -0.7487168 -0.7477086 -0.7477086 -0.7434979 -0.7434979 -0.7423187 -0.7423187 -0.7423120 -0.7423120 -0.7403299 -0.7403299 -0.7403118 -0.7403118 -0.7360582 -0.7360582 -0.7259952 -0.7259952 -0.7245929 -0.7245928 -0.7245803 -0.7245803 -0.7238142 -0.7238142 -0.7225078 -0.7225078 -0.7224669 -0.7224669 -0.7207741 -0.7207741 -0.7205636 -0.7205635 -0.6760850 -0.6760850 -0.6760805 -0.6760805 -0.6743454 -0.6743454 -0.6742920 -0.6742920 -0.6640009 -0.6640009 -0.6636394 -0.6636394 -0.6628794 -0.6628794 -0.6615417 -0.6615417 -0.6594317 -0.6594317 -0.6589925 -0.6589925 -0.6573405 -0.6573405 -0.6569186 -0.6569186 -0.6552327 -0.6552327 -0.6551353 -0.6551353 -0.6546184 -0.6546184 -0.6544661 -0.6544661 -0.6110515 -0.6110515 -0.6110481 -0.6110481 -0.6109164 -0.6109164 -0.6109140 -0.6109140 -0.5946732 -0.5946732 -0.5945427 -0.5945427 -0.5940239 -0.5940239 -0.5936227 -0.5936227 -0.5924823 -0.5924823 -0.5917524 -0.5917524 -0.5916124 -0.5916124 -0.5902603 -0.5902603 -0.5852592 -0.5852592 -0.5847234 -0.5847234 -0.5845045 -0.5845045 -0.5835807 -0.5835807 -0.5823645 -0.5823645 -0.5814370 -0.5814370 -0.5796356 -0.5796356 -0.5786341 -0.5786341 -0.5780000 -0.5780000 -0.5774489 -0.5774489 -0.5759082 -0.5759082 -0.5751562 -0.5751562 -0.5725187 -0.5725187 -0.5724430 -0.5724430 -0.5716963 -0.5716963 -0.5716001 -0.5716001 -0.5646741 -0.5646741 -0.5593536 -0.5593536 -0.5573903 -0.5573903 -0.5572764 -0.5572764 -0.0346071 -0.0346071 -0.0345982 -0.0345982 -0.0345976 -0.0345976 -0.0345751 -0.0345751 -0.0313198 -0.0313198 -0.0313093 -0.0313093 -0.0312985 -0.0312985 -0.0312974 -0.0312974 0.0589396 0.0589396 0.0589472 0.0589472 0.0603141 0.0603141 0.0603157 0.0603157 0.1326895 0.1326895 0.1326909 0.1326909 0.1329555 0.1329555 0.1329732 0.1329732 0.1462101 0.1462101 0.1462694 0.1462694 0.1464310 0.1464310 0.1464869 0.1464869 0.1579819 0.1579819 0.1583021 0.1583021 0.1600747 0.1600747 0.1621919 0.1621919 0.1725503 0.1725503 0.1727973 0.1727973 0.1734253 0.1734253 0.1739074 0.1739074 0.1748360 0.1748360 0.1755222 0.1755222 0.1757941 0.1757941 0.1758273 0.1758273 0.2055886 0.2055886 0.2059071 0.2059071 0.2064646 0.2064646 0.2069574 0.2069574 0.2285073 0.2285073 0.2366065 0.2366065 0.2455109 0.2455109 0.2490474 0.2490474 0.2603238 0.2603238 0.2607643 0.2607643 0.2628706 0.2628706 0.2650156 0.2650156 0.2730978 0.2730978 0.2733874 0.2733874 0.2740546 0.2740547 0.2743268 0.2743268 0.3098330 0.3098330 0.3101648 0.3101648 0.3169321 0.3169321 0.3180876 0.3180876 0.3312844 0.3312844 0.3317388 0.3317388 0.3333534 0.3333534 0.3338525 0.3338525 0.3338774 0.3338774 0.3344290 0.3344290 0.3357334 0.3357334 0.3369846 0.3369847 0.3387967 0.3387967 0.3394520 0.3394520 0.3401331 0.3401331 0.3442272 0.3442272 0.3447741 0.3447741 0.3455759 0.3455759 0.3465368 0.3465368 0.3474718 0.3474718 0.3542187 0.3542187 0.3583264 0.3583264 0.3586584 0.3586584 0.3615502 0.3615502 0.3626495 0.3626495 0.3691031 0.3691031 0.3719811 0.3719811 0.3723806 0.3723806 0.3734400 0.3734400 0.3756759 0.3756759 0.3779396 0.3779396 0.3799330 0.3799330 0.3807500 0.3807500 0.3842416 0.3842417 0.3846912 0.3846912 0.3906130 0.3906130 0.3920696 0.3920696 0.3925358 0.3925358 0.3946975 0.3946975 0.3949707 0.3949707 0.3969576 0.3969576 0.3970363 0.3970363 0.3989516 0.3989516 0.3999153 0.3999153 0.4001413 0.4001413 0.4009938 0.4009938 0.4021319 0.4021319 0.4037347 0.4037347 0.4081585 0.4081585 0.4083346 0.4083346 0.4147612 0.4147612 0.4148742 0.4148742 0.4707134 0.4707134 0.4771144 0.4771144 0.4848049 0.4848049 0.4885540 0.4885540 0.4903326 0.4903326 0.4939259 0.4939259 0.4985193 0.4985193 0.5007000 0.5007000 0.5085511 0.5085511 0.5094172 0.5094172 0.5125423 0.5125423 0.5159841 0.5159841 0.5613780 0.5613780 0.5619982 0.5619982 0.5625914 0.5625914 0.5627820 0.5627820 0.5922734 0.5922734 0.5929358 0.5929358 0.5934613 0.5934613 0.5935277 0.5935277 0.6645365 0.6645365 0.6645820 0.6645820 0.6653192 0.6653192 0.6653405 0.6653405 0.6900487 0.6900487 0.6951945 0.6951945 0.6982266 0.6982266 0.6985279 0.6985279 0.7647693 0.7647693 0.7683229 0.7683229 0.7720464 0.7720464 0.7779816 0.7779816 0.7839758 0.7839758 0.7864773 0.7864773 0.7918232 0.7918232 0.7945423 0.7945423 0.7949974 0.7949974 0.7972055 0.7972055 0.8014903 0.8014903 0.8155715 0.8155715 0.8408030 0.8408030 0.8408532 0.8408532 0.8563040 0.8563040 0.8563807 0.8563807 0.8810609 0.8810609 0.8811529 0.8811529 0.8843717 0.8843717 0.8968499 0.8968499 0.9021296 0.9021296 0.9029171 0.9029171 0.9042188 0.9042188 0.9127311 0.9127311 0.9202573 0.9202573 0.9229123 0.9229123 0.9404444 0.9404444 0.9583025 0.9583025 0.9673980 0.9673980 0.9675710 0.9675711 0.9676328 0.9676328 0.9677838 0.9677838 0.9732416 0.9732416 0.9734721 0.9734721 0.9739572 0.9739572 0.9744134 0.9744134 0.9852827 0.9852827 1.0017095 1.0017095 1.0031893 1.0031893 1.0045653 1.0045653 1.0059154 1.0059154 1.0064991 1.0064991 1.0159050 1.0159050 1.0160254 1.0160254 1.0173406 1.0173406 1.0182414 1.0182414 1.0221742 1.0221742 1.0223472 1.0223472 1.0225881 1.0225881 1.0226538 1.0226538 1.0277262 1.0277262 1.0307243 1.0307243 1.0324188 1.0324188 1.0401025 1.0401025 1.0473281 1.0473281 1.0535710 1.0535710 1.0563148 1.0563148 1.0564881 1.0564881 1.0772435 1.0772435 1.0779070 1.0779070 1.0920998 1.0920998 1.1004642 1.1004642 1.1098836 1.1098836 1.1155691 1.1155691 1.1228951 1.1228951 1.1257713 1.1257713 1.1420460 1.1420460 1.1461002 1.1461002 1.1462476 1.1462476 1.1488799 1.1488799 1.1496307 1.1496307 1.1523895 1.1523895 1.1598408 1.1598408 1.1717188 1.1717188 1.1722185 1.1722185 1.1742972 1.1742972 1.1747566 1.1747566 1.1757902 1.1757902 1.1768094 1.1768094 1.1768472 1.1768473 1.1777531 1.1777531 1.1787443 1.1787443 1.1789250 1.1789250 1.1806571 1.1806571 1.1890446 1.1890446 1.1893707 1.1893707 1.1900388 1.1900388 1.1927851 1.1927851 1.1931390 1.1931390 1.1934370 1.1934370 1.1938563 1.1938563 1.1948870 1.1948870 1.2014061 1.2014061 1.2083369 1.2083369 1.2134918 1.2134918 1.2163821 1.2163821 1.2440760 1.2440760 1.2449893 1.2449893 1.2768952 1.2768952 1.2790540 1.2790540 1.2817478 1.2817478 1.2853845 1.2853845 1.2873732 1.2873732 1.2956679 1.2956680 1.2985898 1.2985898 1.3107149 1.3107149 1.3244634 1.3244634 1.3273759 1.3273759 1.3351802 1.3351802 1.3384869 1.3384869 1.3408079 1.3408079 1.3417539 1.3417539 1.3446841 1.3446841 1.3592591 1.3592591 1.3603445 1.3603445 1.3905577 1.3905577 1.4082218 1.4082218 1.4082348 1.4082348 1.4083784 1.4083784 1.4083954 1.4083954 1.4221999 1.4221999 1.4222952 1.4222952 1.4401043 1.4401043 1.4426327 1.4426327 1.4603814 1.4603814 1.4656071 1.4656071 1.4665593 1.4665593 1.4699829 1.4699829 1.4713429 1.4713429 1.4721222 1.4721222 1.4825746 1.4825746 1.4877696 1.4877696 1.4938593 1.4938593 1.4948273 1.4948273 1.4968153 1.4968153 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233543 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.044314.0399 1.0272 1.0271 1.0246 0.6741 1.2464 0.7312 1.2704 1.2705 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0239 -6.1962 5.8348 -3.1141 0.3891 -0.2143 13.9992 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1437 0.1995 0.1390 0.2247 4.6551 0.4178 0.0407 0.2558 QXX QXY QYY QZZ UP TO R :VZZ001: -2.29886 -0.00193 -2.31265 4.61151 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233543 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044314.0399 1.0272 1.0271 1.0246 0.6741 1.2464 0.7312 1.2703 1.2705 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0241 -6.1957 5.8348 -3.1140 0.3890 -0.2143 13.9992 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1435 0.1995 0.1390 0.2248 4.6553 0.4177 0.0407 0.2558 QXX QXY QYY QZZ UP TO R :VZZ002: -2.30209 0.00201 -2.30997 4.61206 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537802 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9186 -1.9328 5.2537 -0.6195 0.0100 -0.4582 0.0015 -0.6304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0334 0.2924 0.1543 0.2934 0.1506 0.2850 0.0128 0.2894 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20272 3.28203 3.18489 -6.38761 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538036 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9186 -1.9325 5.2536 -0.6192 0.0101 -0.4551 0.0015 -0.6284 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0332 0.2950 0.1545 0.2932 0.1510 0.2859 0.0127 0.2887 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18508 3.31098 3.21223 -6.39731 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537868 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9186 -1.9328 5.2537 -0.6195 0.0100 -0.4581 0.0015 -0.6299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0334 0.2916 0.1544 0.2936 0.1506 0.2850 0.0128 0.2890 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20515 -3.28093 3.18330 -6.38845 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.537998 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4080 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9187 -1.9325 5.2535 -0.6192 0.0100 -0.4571 0.0015 -0.6295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0332 0.2955 0.1545 0.2931 0.1510 0.2857 0.0127 0.2884 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18718 -3.31060 3.21038 -6.39756 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568857 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6669 -0.7124 0.1306 -0.1591 0.0033 -0.9965 0.0008 -1.3124 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0304 0.2299 3.7224 0.2640 0.0107 0.3699 0.0026 0.3812 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80971 0.07770 -3.80909 7.61880 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568946 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6670 -0.7121 0.1322 -0.1573 0.0033 -0.9936 0.0008 -1.3118 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0303 0.2287 3.7209 0.2645 0.0107 0.3699 0.0026 0.3816 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82913 0.04523 -3.83728 7.66641 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568870 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6670 -0.7124 0.1305 -0.1591 0.0033 -0.9959 0.0008 -1.3111 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0304 0.2297 3.7225 0.2635 0.0107 0.3697 0.0026 0.3810 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80769 -0.04702 -3.80979 7.61748 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568935 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6669 -0.7122 0.1314 -0.1583 0.0033 -0.9950 0.0008 -1.3126 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0304 0.2285 3.7217 0.2644 0.0107 0.3699 0.0026 0.3817 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82854 -0.07863 -3.83708 7.66562 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697078 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6567 -0.8119 0.1554 -0.2319 0.0071 -1.4588 0.0020 -1.9934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0378 0.2626 3.7957 0.2766 0.0309 0.4228 0.0078 0.3900 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13058 -8.36074 3.13006 -6.26064 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697088 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6567 -0.8120 0.1563 -0.2306 0.0071 -1.4587 0.0020 -1.9931 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0378 0.2634 3.7948 0.2767 0.0309 0.4229 0.0078 0.3901 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13037 -8.36122 3.12975 -6.26012 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.018090 :SUM : SUM OF EIGENVALUES = -766.006554070 :XSUM : SUM OF EIGENVALUES = -766.569754682 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1261543382 Phidc= 93.8587677232 Eimp-TrlogGimp= -42.9935733853 Tr(Sigma*G)/2-Phidc= -50.732613385 = 17.5248268603 sum_i Sigma_oo(i)*n(i)/2= 43.3666903436 *n/2= 44.0980872297 :EORB -29.8302290812 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.976578558 0.000000000 0.000000000 23.976578558 :1S 001: 1S -5586.651355621 Ry :2S 001: 2S -975.842860585 Ry :2PP001: 2P* -934.623346535 Ry :2P 001: 2P -814.978670369 Ry :3S 001: 3S -227.562206153 Ry :3PP001: 3P* -209.124535817 Ry :3P 001: 3P -182.925097821 Ry :3DD001: 3D* -152.196867606 Ry :3D 001: 3D -146.536150021 Ry :4S 001: 4S -47.857678633 Ry :4PP001: 4P* -40.081487651 Ry :4P 001: 4P -33.885016909 Ry :4DD001: 4D* -21.153489555 Ry :4D 001: 4D -20.003335986 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.093814351 0.000000000 0.000000000 -24.093814351 :1S 002: 1S -5586.651373139 Ry :2S 002: 2S -975.842878988 Ry :2PP002: 2P* -934.623364752 Ry :2P 002: 2P -814.978688705 Ry :3S 002: 3S -227.562224678 Ry :3PP002: 3P* -209.124554402 Ry :3P 002: 3P -182.925116223 Ry :3DD002: 3D* -152.196886255 Ry :3D 002: 3D -146.536168639 Ry :4S 002: 4S -47.857691253 Ry :4PP002: 4P* -40.081500155 Ry :4P 002: 4P -33.885028447 Ry :4DD002: 4D* -21.153500833 Ry :4D 002: 4D -20.003346965 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.490005838 0.000000000 0.000000000 94.490005838 :1S 003: 1S -1169.832097067 Ry :2S 003: 2S -157.442734484 Ry :2PP003: 2P* -143.181000878 Ry :2P 003: 2P -138.152990574 Ry :3S 003: 3S -23.441581905 Ry :3PP003: 3P* -18.262803266 Ry :3P 003: 3P -17.492039792 Ry :3DD003: 3D* -8.405196331 Ry :3D 003: 3D -8.270702081 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.782015520 0.000000000 0.000000000 86.782015520 :1S 004: 1S -1169.831816572 Ry :2S 004: 2S -157.442438197 Ry :2PP004: 2P* -143.180706073 Ry :2P 004: 2P -138.152695478 Ry :3S 004: 3S -23.441282584 Ry :3PP004: 3P* -18.262503780 Ry :3P 004: 3P -17.491740123 Ry :3DD004: 3D* -8.404895528 Ry :3D 004: 3D -8.270401211 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.708750212 0.000000000 0.000000000 94.708750212 :1S 005: 1S -1169.832102052 Ry :2S 005: 2S -157.442739245 Ry :2PP005: 2P* -143.181005661 Ry :2P 005: 2P -138.152995354 Ry :3S 005: 3S -23.441586813 Ry :3PP005: 3P* -18.262808172 Ry :3P 005: 3P -17.492044702 Ry :3DD005: 3D* -8.405201215 Ry :3D 005: 3D -8.270706966 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.670011041 0.000000000 0.000000000 86.670011041 :1S 006: 1S -1169.831820330 Ry :2S 006: 2S -157.442442457 Ry :2PP006: 2P* -143.180710239 Ry :2P 006: 2P -138.152699660 Ry :3S 006: 3S -23.441287895 Ry :3PP006: 3P* -18.262509081 Ry :3P 006: 3P -17.491745451 Ry :3DD006: 3D* -8.404900821 Ry :3D 006: 3D -8.270406514 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.761315500 0.000000000 0.000000000 265.761315500 :1S 007: 1S -36.591509435 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.587307154 0.000000000 0.000000000 266.587307154 :1S 008: 1S -36.591306373 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786580717 0.000000000 0.000000000 265.786580717 :1S 009: 1S -36.591529152 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.569031647 0.000000000 0.000000000 266.569031647 :1S 010: 1S -36.591320267 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643528548 -180.049540096 -180.061739816 -1.805435439 :1S 011: 1S -36.638235669 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634202396 -180.055745435 -180.042348109 1.805118555 :1S 012: 1S -36.638236212 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.720029 0.000000 5496469.109972 5504166.830000 :RTO002: 2 7697.712321 0.000000 5496469.115230 5504166.827551 :RTO003: 3 163.938027 0.000000 72195.838592 72359.776620 :RTO004: 4 163.918204 0.000000 72195.839393 72359.757597 :RTO005: 5 163.938020 0.000000 72195.838592 72359.776612 :RTO006: 6 163.918126 0.000000 72195.839339 72359.757465 :RTO007: 7 15.118718 0.000000 304.084543 319.203261 :RTO008: 8 15.117600 0.000000 304.084640 319.202240 :RTO009: 9 15.118793 0.000000 304.084552 319.203345 :RTO010: 10 15.117449 0.000000 304.084636 319.202085 :RTO011: 11 14.964530 0.000000 304.065512 319.030041 :RTO012: 12 14.964538 0.000000 304.065513 319.030052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2864070 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376286 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378626 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376950 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378246 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688574 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689455 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688705 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689350 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970784 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970883 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01445 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335505 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376556 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378835 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376560 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378857 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688783 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689617 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688715 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689550 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970882 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000667 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000223 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000124 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000307 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000446 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000357 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000216 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000036 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000370 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000268 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000190 :DIS : CHARGE DISTANCE ( 0.0000967 for atom 1 spin 1) 0.0000331 :BIG check (qbig,qrms,qtot) 0.322D-04 0.284D-04 0.331D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 26 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.718E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 1.071E-04 % Step History 1 5.8509E-02 1.3638E+00 3.1917E-01 1.0000E+00 2 5.1150E-02 7.7961E-01 2.3696E-01 1.0000E+00 3 5.3171E-02 4.6113E+00 3.1154E-01 1.0000E+00 4 4.0421E-02 8.7881E-01 5.8412E-02 1.0000E+00 5 3.6935E-02 6.3719E-01 7.2195E-02 1.0000E+00 6 4.2624E-02 8.2296E-01 1.1742E-01 1.0000E+00 7 5.0254E-02 1.7028E+00 1.2870E-01 1.0000E+00 8 4.0099E-02 1.7028E+00 6.7333E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 18 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -4.963487E-03 0.000000E+00 4.422534E-03 5.665132E+00 5.665750E+00 0.000000E+00 2 2.412404E-03 1.887209E-03 2.317299E-03 1.867605E+00 1.868478E+00 0.000000E+00 3 2.412404E-03 -1.887209E-03 -3.824690E-03 3.209325E-01 3.197524E-01 0.000000E+00 4 1.596538E-03 0.000000E+00 -1.217646E-03 8.798334E-02 8.850574E-02 0.000000E+00 5 2.078934E-04 2.833547E-04 -5.150897E-04 3.961046E-02 4.046669E-02 0.000000E+00 6 2.078934E-04 -2.833547E-04 1.571244E-03 1.354438E-02 1.373376E-02 0.000000E+00 7 4.212402E-05 0.000000E+00 -1.453276E-03 3.410617E-03 3.473771E-03 0.000000E+00 8 5.397644E-05 0.000000E+00 6.693713E-04 1.782348E-03 1.809511E-03 0.000000E+00 :INFO : / 0.528D+02 0.114D+04 :INFO : Ratio Explained 1.890E-06 Expected diagonalization 5.6479E+00 2.5000E-04 :INFO : Singular value 5.666E+00 Weight 1.000E+00 Projections 8.888E-05 5.846E-05 :INFO : Singular value 1.868E+00 Weight 1.000E+00 Projections 5.908E-05 -6.884E-04 :INFO : Singular value 3.198E-01 Weight 1.000E+00 Projections -1.777E-04 9.130E-05 :INFO : Singular value 8.851E-02 Weight 1.000E+00 Projections 1.052E-03 1.127E-04 :INFO : Singular value 4.047E-02 Weight 1.000E+00 Projections 2.999E-04 -8.037E-04 :INFO : Singular value 1.373E-02 Weight 9.997E-01 Projections 5.011E-04 -2.652E-04 :INFO : Singular value 3.474E-03 Weight 9.948E-01 Projections 3.556E-04 1.249E-03 :INFO : Singular value 1.809E-03 Weight 9.813E-01 Projections 1.084E-03 1.225E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 66.38 5.720E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 67.99 4.078E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.431D-01 0.200D+00 0.554D+00 0.431D-01 :DIRM : MEMORY 8/8 RESCALE 3.52 RED 0.241 PRED 0.067 NEXT 0.271 COND 9.69E-02 :INFOA : Angle MSEC to MSR1 Full 16.25 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.360E-06 |PRATT|= 4.510E-04 ANGLE= 75.7 DEGREES :DIRQ : |MSR1|= 7.394E-06 |PRATT|= 9.053E-04 ANGLE= 101.9 DEGREES :DIR : |MSR1|= 8.584E-06 |PRATT|= 1.011E-03 ANGLE= 95.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.043 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2712132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335515 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335503 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376550 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378832 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376564 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378863 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688778 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689610 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688715 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970872 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970869 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.28901705 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.808 0.000 0.000 -6.808 partial forces :FOR002: 2.ATOM 6.834 0.000 0.000 6.834 partial forces :FOR003: 3.ATOM 2.848 0.000 0.000 2.848 partial forces :FOR004: 4.ATOM 2.535 0.000 0.000 2.535 partial forces :FOR005: 5.ATOM 2.828 0.000 0.000 2.828 partial forces :FOR006: 6.ATOM 2.545 0.000 0.000 2.545 partial forces :FOR007: 7.ATOM 83.182 0.000 0.000 -83.182 partial forces :FOR008: 8.ATOM 83.830 0.000 0.000 -83.830 partial forces :FOR009: 9.ATOM 83.207 0.000 0.000 -83.207 partial forces :FOR010: 10.ATOM 83.804 0.000 0.000 -83.804 partial forces :FOR011: 11.ATOM 84.666 59.867 59.863 0.832 partial forces :FOR012: 12.ATOM 84.655 59.856 59.859 -0.823 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.808 partial forces :FCA002: 2.ATOM 0.000 0.000 6.834 partial forces :FCA003: 3.ATOM 0.000 0.000 2.848 partial forces :FCA004: 4.ATOM 0.000 0.000 2.535 partial forces :FCA005: 5.ATOM 0.000 0.000 2.828 partial forces :FCA006: 6.ATOM 0.000 0.000 2.545 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.182 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.830 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.207 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.804 partial forces :FCA011: 11.ATOM 59.867 59.863 0.832 partial forces :FCA012: 12.ATOM 59.856 59.859 -0.823 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.807533879 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.833913519 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.847666696 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.534723841 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.827727040 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.545469499 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.182026033 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.829598486 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.206580937 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.803861158 partial forces :FGL011: 11.ATOM 59.866600217 59.862764207 0.832281012 partial forces :FGL012: 12.ATOM 59.855999638 59.859234450 -0.822666537 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE108:108. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53429 *10**21 V / m**2 V20 TOT/SRF= 3.92681 -0.07047 V22 TOT/SRF= 0.00837 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25878 -0.00193 0.00000 -2.25856 0.00000 0.00000 -0.00193 -2.27552 0.00000 0.00000 -2.27574 0.00000 0.00000 0.00000 4.53429 0.00000 0.00000 4.53429 MAIN DIRECTIONS OF THE EFG 1.0000 0.1138 0.0000 -0.1138 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.5 :ETA001: ASYMM. ETA = 0.00379 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52328 *10**21 V / m**2 V20 TOT/SRF= 3.91728 -0.07050 V22 TOT/SRF= 0.00253 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25911 0.00195 0.00000 -2.25844 0.00000 0.00000 0.00195 -2.26417 0.00000 0.00000 -2.26484 0.00000 0.00000 0.00000 4.52328 0.00000 0.00000 4.52328 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3404 0.0000 0.3404 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.8 :ETA002: ASYMM. ETA = 0.00141 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00859 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21603 3.30285 0.00000 6.51030 0.00000 0.00000 3.30285 3.19885 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54372 *10**21 V / m**2 V20 TOT/SRF= -5.56352 -0.03583 V22 TOT/SRF= -0.01316 -0.00009 V22M TOT/SRF= 3.33159 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19893 3.33159 0.00000 -0.11952 0.00000 0.00000 3.33159 3.22526 0.00000 0.00000 6.54372 0.00000 0.00000 0.00000 -6.42420 0.00000 0.00000 -6.42420 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50913 *10**21 V / m**2 V20 TOT/SRF= -5.55571 -0.03580 V22 TOT/SRF= 0.01140 0.00009 V22M TOT/SRF= -3.30152 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21899 -3.30152 0.00000 6.50913 0.00000 0.00000 -3.30152 3.19619 0.00000 0.00000 -0.09395 0.00000 0.00000 0.00000 -6.41518 0.00000 0.00000 -6.41518 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01215 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20028 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22458 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24785 *10**21 V / m**2 V20 TOT/SRF= 7.14285 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12411 0.07796 0.00000 -4.20189 0.00000 0.00000 0.07796 -4.12375 0.00000 0.00000 -4.04597 0.00000 0.00000 0.00000 8.24785 0.00000 0.00000 8.24785 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29612 *10**21 V / m**2 V20 TOT/SRF= 7.18465 0.51785 V22 TOT/SRF= 0.00396 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04571 0.00000 -4.10218 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29612 0.00000 0.00000 8.29612 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9172 0.0000 0.9172 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24715 *10**21 V / m**2 V20 TOT/SRF= 7.14225 0.51742 V22 TOT/SRF= 0.00136 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12222 -0.04748 0.00000 -4.07608 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17107 0.00000 0.00000 0.00000 8.24715 0.00000 0.00000 8.24715 MAIN DIRECTIONS OF THE EFG 1.0000 0.9718 0.0000 -0.9718 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29494 *10**21 V / m**2 V20 TOT/SRF= 7.18362 0.51784 V22 TOT/SRF= 0.00398 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14349 -0.07895 0.00000 -4.06842 0.00000 0.00000 -0.07895 -4.15145 0.00000 0.00000 -4.22651 0.00000 0.00000 0.00000 8.29494 0.00000 0.00000 8.29494 MAIN DIRECTIONS OF THE EFG 1.0000 0.9509 0.0000 -0.9509 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75655 *10**21 V / m**2 V20 TOT/SRF= -5.94857 -0.47972 V22 TOT/SRF= 0.00012 -0.00000 V22M TOT/SRF= -9.32211 -0.87275 V21 TOT/SRF= -0.07627 -0.00080 V21M TOT/SRF= -0.11413 -0.00141 3.43453 -9.32211 -0.07627 12.75655 0.00000 0.00000 -9.32211 3.43429 -0.11413 0.00000 -5.86956 0.00000 -0.07627 -0.11413 -6.86882 0.00000 0.00000 -6.88699 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75666 *10**21 V / m**2 V20 TOT/SRF= -5.94801 -0.47971 V22 TOT/SRF= 0.00045 -0.00000 V22M TOT/SRF= -9.32253 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11665 0.00146 3.43453 -9.32253 0.07428 12.75666 0.00000 0.00000 -9.32253 3.43364 0.11665 0.00000 -5.87018 0.00000 0.07428 0.11665 -6.86817 0.00000 0.00000 -6.88648 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.742639902 0.000000000 0.000000000 -30.742639902 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.965074331 0.000000000 0.000000000 30.965074331 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.653238458 0.000000000 0.000000000 -91.653238458 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.256847553 0.000000000 0.000000000 -84.256847553 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.872342135 0.000000000 0.000000000 -91.872342135 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.117023085 0.000000000 0.000000000 -84.117023085 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.941498758 0.000000000 0.000000000 -348.941498758 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.414713969 0.000000000 0.000000000 -350.414713969 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.993985528 0.000000000 0.000000000 -348.993985528 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.374512371 0.000000000 0.000000000 -350.374512371 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309012237 239.916520920 239.924421901 2.634492494 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.289277431 239.911380409 239.901687012 -2.631330166 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254502E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254502E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254502E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254502E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534018E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534018E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540133E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540133E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534075E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534075E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540056E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540056E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234749E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234749E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212518E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212518E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235033E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235033E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212591E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212591E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444551E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444551E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444536E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444536E-02 :DEN : DENSITY INTEGRAL = -154607.59360223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 149 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 153 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 164 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 166 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 170 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 196 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 194 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 192 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984490 -6.2984463 -6.2984461 -6.2984437 -6.2981480 :EIG00006: -6.2981479 -6.2981464 -6.2981464 -3.6852821 -3.6852702 :EIG00011: -3.6852684 -3.6852633 -3.6852544 -3.6852531 -3.6852361 :EIG00016: -3.6852329 -3.6851886 -3.6851860 -3.6851853 -3.6851826 :EIG00021: -3.6851747 -3.6851700 -3.6851681 -3.6851672 -3.6851253 :EIG00026: -3.6850902 -3.6850743 -3.6850719 -3.6850652 -3.6850492 :EIG00031: -3.6850483 -3.6850331 -3.6784798 -3.6784746 -3.6784715 :EIG00036: -3.6784603 -3.6784353 -3.6784269 -3.6784258 -3.6784235 :EIG00041: -3.6771345 -3.6771220 -3.6771175 -3.6771144 -3.6771124 :EIG00046: -3.6771075 -3.6771037 -3.6771011 -3.6771002 -3.6770981 :EIG00051: -3.6770944 -3.6770925 -3.6770861 -3.6770798 -3.6770770 :EIG00056: -3.6770755 -3.6681541 -3.6681536 -3.6681512 -3.6681441 :EIG00061: -3.6681411 -3.6681281 -3.6681092 -3.6680879 -3.1243996 :EIG00066: -3.1243959 -3.1243951 -3.1243896 -3.1243747 -3.1243702 :EIG00071: -3.1243641 -3.1243581 -3.1230659 -3.1230639 -3.1230361 :EIG00076: -3.1230349 -3.1230250 -3.1230179 -3.1230178 -3.1230074 :EIG00081: -3.1184692 -3.1184423 -3.1184361 -3.1184027 -3.1183783 :EIG00086: -3.1183781 -3.1183605 -3.1183604 -1.9415857 -1.9413337 :EIG00091: -1.9409168 -1.9405487 -1.9377510 -1.9373923 -1.9370287 :EIG00096: -1.9369013 -1.9367817 -1.9367682 -1.9367083 -1.9365779 :EIG00101: -1.9358716 -1.9358685 -1.9358656 -1.9358641 -0.8931890 :EIG00106: -0.8923894 -0.8912751 -0.8905037 -0.8340960 -0.8340923 :EIG00111: -0.8339978 -0.8339949 -0.8016287 -0.8015882 -0.8015691 :EIG00116: -0.8014596 -0.8005853 -0.8005689 -0.8004660 -0.8004640 :EIG00121: -0.7471481 -0.7459532 -0.7415851 -0.7413389 -0.7413315 :EIG00126: -0.7392427 -0.7392415 -0.7339971 -0.7250812 -0.7229409 :EIG00131: -0.7229388 -0.7220329 -0.7205073 -0.7205062 -0.7196707 :EIG00136: -0.7195528 -0.6442100 -0.6442086 -0.6416862 -0.6416667 :EIG00141: -0.6372530 -0.6372153 -0.6322349 -0.6322204 -0.6277979 :EIG00146: -0.6277931 -0.6258213 -0.6258203 -0.6236680 -0.6236542 :EIG00151: -0.6223648 -0.6223210 -0.6200619 -0.6199443 -0.6176860 :EIG00156: -0.6174915 -0.6144557 -0.6142019 -0.6141063 -0.6119084 :EIG00161: -0.6090626 -0.6078732 -0.6042429 -0.6023629 -0.6017112 :EIG00166: -0.6014040 -0.6013440 -0.6011114 -0.6002950 -0.5980831 :EIG00171: -0.5979861 -0.5969846 -0.5964682 -0.5960800 -0.5960589 :EIG00176: -0.5947879 -0.5920159 -0.5919831 -0.5896720 -0.5896262 :EIG00181: -0.5799879 -0.5748092 -0.5740367 -0.5731639 -0.0333171 :EIG00186: -0.0333090 -0.0333078 -0.0332812 -0.0286482 -0.0286356 :EIG00191: -0.0286269 -0.0286221 0.0583952 0.0584023 0.0597151 :EIG00196: 0.0597155 0.1404241 0.1404434 0.1413012 0.1413653 :EIG00201: 0.1431653 0.1432201 0.1442018 0.1442124 0.1613223 :EIG00206: 0.1617593 0.1638464 0.1663409 0.1693384 0.1693400 :EIG00211: 0.1727000 0.1727003 0.1871957 0.1873961 0.1879499 :EIG00216: 0.1885502 0.1917644 0.1921151 0.1926134 0.1929910 :EIG00221: 0.2249206 0.2340684 0.2448109 0.2496252 0.2687176 :EIG00226: 0.2687951 0.2692720 0.2693069 0.2697303 0.2701790 :EIG00231: 0.2706985 0.2724187 0.3100160 0.3103163 0.3173824 :EIG00236: 0.3184656 0.3318087 0.3318607 0.3333539 0.3341430 :EIG00241: 0.3355975 0.3356917 0.3365071 0.3378085 0.3378873 :EIG00246: 0.3385360 0.3394147 0.3436096 0.3445683 0.3461158 :EIG00251: 0.3468750 0.3474539 0.3539493 0.3600965 0.3602226 :EIG00256: 0.3630719 0.3643178 0.3685907 0.3718428 0.3723162 :EIG00261: 0.3734608 0.3756357 0.3794730 0.3814642 0.3816043 :EIG00266: 0.3844519 0.3861480 0.3906827 0.3927515 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977653 0.3989681 :EIG00276: 0.3994467 0.3996332 0.3998012 0.4021461 0.4027113 :EIG00281: 0.4081889 0.4082897 0.4148016 0.4148154 0.4812163 :EIG00286: 0.4812513 0.4874234 0.4876070 0.4960376 0.4962352 :EIG00291: 0.5010859 0.5012837 0.5017588 0.5017742 0.5021716 :EIG00296: 0.5022400 0.5774051 0.5776984 0.5780617 0.5784528 :EIG00301: 0.5793000 0.5801945 0.5803616 0.5805406 0.6606176 :EIG00306: 0.6606321 0.6614197 0.6615502 0.6855956 0.6904276 :EIG00311: 0.6931766 0.6933426 0.7647655 0.7679551 0.7720281 :EIG00316: 0.7778171 0.7834836 0.7836825 0.7874656 0.7901618 :EIG00321: 0.7908745 0.7971459 0.8000698 0.8155265 0.8407454 :EIG00326: 0.8407789 0.8561706 0.8562331 0.8808894 0.8809622 :EIG00331: 0.8843808 0.8969178 0.9019294 0.9027053 0.9042115 :EIG00336: 0.9127610 0.9202482 0.9229271 0.9404325 0.9582839 :EIG00341: 0.9674195 0.9675804 0.9675955 0.9677935 0.9693756 :EIG00346: 0.9695712 0.9700419 0.9705071 0.9852647 1.0017437 :EIG00351: 1.0031766 1.0046682 1.0060744 1.0065271 1.0159636 :EIG00356: 1.0165665 1.0170454 1.0170708 1.0220545 1.0222926 :EIG00361: 1.0223060 1.0223802 1.0275845 1.0306410 1.0321956 :EIG00366: 1.0398943 1.0470370 1.0534114 1.0561941 1.0563241 :EIG00371: 1.0772449 1.0778157 1.0921087 1.1004723 1.1099161 :EIG00376: 1.1156495 1.1237265 1.1249736 1.1419223 1.1463121 :EIG00381: 1.1463730 1.1486979 1.1494051 1.1519413 1.1596139 :EIG00386: 1.1716779 1.1722438 1.1742390 1.1750681 1.1755546 :EIG00391: 1.1766488 1.1769398 1.1776100 1.1785899 1.1788257 :EIG00396: 1.1806075 1.1892178 1.1894063 1.1900297 1.1929700 :EIG00401: 1.1930102 1.1933957 1.1937950 1.1946781 1.2014056 :EIG00406: 1.2080553 1.2136307 1.2160302 1.2441304 1.2448544 :EIG00411: 1.2769014 1.2790449 1.2817687 1.2853729 1.2874003 :EIG00416: 1.2956481 1.2985680 1.3107007 1.3244890 1.3274421 :EIG00421: 1.3351364 1.3385176 1.3407835 1.3417331 1.3446651 :EIG00426: 1.3592799 1.3603443 1.3905413 1.4081770 1.4082327 :EIG00431: 1.4083403 1.4083451 1.4231611 1.4232798 1.4416141 :EIG00436: 1.4432728 1.4617344 1.4654172 1.4661015 1.4715766 :EIG00441: 1.4720390 1.4734900 1.4875442 1.4931532 1.4951301 :EIG00446: 1.4979936 1.4997816 1.5147351 1.5293018 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583237 1.5607393 1.5622449 :EIG00456: 1.5630293 1.5632119 1.5677026 1.5692608 1.5699752 :EIG00461: 1.5726795 1.5732943 1.5751042 1.5752090 1.5948407 :EIG00466: 1.5969394 1.6148307 1.6198065 1.6238501 1.6362286 :EIG00471: 1.6505706 1.6509102 1.6606216 1.6711898 1.6771350 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877803 1.7015994 :EIG00481: 1.7133804 1.7190938 1.7274701 1.7491780 1.7717103 :EIG00486: 1.7745237 1.8005956 1.8008868 1.8044253 1.8056191 :EIG00491: 1.8213619 1.8229414 1.8286192 1.8318782 1.8320339 :EIG00496: 1.8515393 1.8568161 1.8579726 1.8690395 1.8794948 :EIG00501: 1.8950682 1.9016389 1.9023795 1.9076950 1.9112167 :EIG00506: 1.9114466 1.9257789 1.9407359 1.9440972 1.9470050 :EIG00511: 1.9487440 1.9499831 1.9606618 1.9617350 1.9725518 :EIG00516: 1.9787575 1.9801228 1.9824907 1.9866892 1.9964404 :EIG00521: 2.0051104 2.0113794 2.0120326 2.0122303 2.0187625 :EIG00526: 2.0189830 2.0231433 2.0277015 2.0297097 2.0308405 :EIG00531: 2.0336387 2.0361317 2.0399896 2.0410359 2.0412010 :EIG00536: 2.0442993 2.0476736 2.0506259 2.0555029 2.0589164 :EIG00541: 2.0606335 2.0697571 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868184 2.0899038 2.0931707 2.0973733 2.0993030 :EIG00551: 2.1021390 2.1032073 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148823 2.1155805 2.1164074 2.1165691 2.1265014 :EIG00561: 2.1276941 2.1292694 2.1299266 2.1414371 2.1426959 :EIG00566: 2.1448558 2.1486837 2.1554529 2.1646422 2.1708493 :EIG00571: 2.1737103 2.1817063 2.1956786 2.1972355 2.2056452 :EIG00576: 2.2271994 2.2536514 2.2556467 2.2621883 2.2649455 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981218 :EIG00591: 2.2982659 2.3056891 2.3073656 2.3120467 2.3130776 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431153 2.3484460 2.3493512 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592365 2.3614928 2.3617296 2.3631053 :EIG00611: 2.3684987 2.3732381 2.3798244 2.3812824 2.3886452 :EIG00616: 2.3923428 2.3996199 2.3997770 2.4005982 2.4025616 :EIG00621: 2.4066482 2.4125240 2.4135097 2.4152637 2.4171930 :EIG00626: 2.4186599 2.4233362 2.4234352 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468422 2.4599238 :EIG00636: 2.4629456 2.4639000 2.4642554 2.4729478 2.4754661 :EIG00641: 2.4770098 2.4796627 2.4816429 2.4861021 2.4889151 :EIG00646: 2.4889921 2.4957809 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984490 -6.2984490 -6.2984463 -6.2984463 -6.2984461 -6.2984461 -6.2984437 -6.2984437 -6.2981480 -6.2981480 -6.2981479 -6.2981479 -6.2981464 -6.2981464 -6.2981464 -6.2981464 -3.8134830 -3.8134830 -3.8134572 -3.8134572 -3.8134448 -3.8134448 -3.8134179 -3.8134179 -3.8134173 -3.8134173 -3.8134076 -3.8134076 -3.8134046 -3.8134046 -3.8133997 -3.8133997 -3.8133118 -3.8133118 -3.8133066 -3.8133066 -3.8132970 -3.8132970 -3.8132894 -3.8132894 -3.8132368 -3.8132368 -3.8132315 -3.8132315 -3.8132306 -3.8132306 -3.8132297 -3.8132297 -3.8044764 -3.8044764 -3.8044635 -3.8044635 -3.8044581 -3.8044581 -3.8044515 -3.8044515 -3.8044487 -3.8044487 -3.8044462 -3.8044462 -3.8044435 -3.8044435 -3.8044284 -3.8044284 -3.7062421 -3.7062421 -3.7060840 -3.7060840 -3.7059626 -3.7059626 -3.7059400 -3.7059400 -3.7052190 -3.7052190 -3.7050965 -3.7050965 -3.7050946 -3.7050946 -3.7049314 -3.7049314 -3.5868071 -3.5868071 -3.5867862 -3.5867862 -3.5867714 -3.5867714 -3.5867514 -3.5867514 -3.5867199 -3.5867199 -3.5867101 -3.5867101 -3.5867075 -3.5867075 -3.5867042 -3.5867042 -3.5827060 -3.5827060 -3.5826915 -3.5826915 -3.5826888 -3.5826888 -3.5826566 -3.5826566 -3.5826416 -3.5826416 -3.5826337 -3.5826337 -3.5826323 -3.5826323 -3.5826304 -3.5826304 -3.5815418 -3.5815418 -3.5815333 -3.5815333 -3.5815227 -3.5815227 -3.5815207 -3.5815207 -3.5814982 -3.5814982 -3.5814865 -3.5814865 -3.5814843 -3.5814843 -3.5814787 -3.5814787 -3.5739752 -3.5739752 -3.5739632 -3.5739632 -3.5739589 -3.5739589 -3.5739540 -3.5739540 -3.5739502 -3.5739502 -3.5739470 -3.5739470 -3.5739410 -3.5739410 -3.5739198 -3.5739198 -2.8440764 -2.8440763 -2.8440202 -2.8440202 -2.8439881 -2.8439881 -2.8439287 -2.8439287 -2.8414974 -2.8414974 -2.8414552 -2.8414552 -2.8414461 -2.8414461 -2.8414349 -2.8414349 -2.8387096 -2.8387096 -2.8386491 -2.8386490 -2.8386144 -2.8386144 -2.8386011 -2.8386010 -2.8383611 -2.8383611 -2.8383503 -2.8383503 -2.8383172 -2.8383172 -2.8383031 -2.8383030 -1.9415855 -1.9415855 -1.9413324 -1.9413324 -1.9409136 -1.9409136 -1.9405435 -1.9405435 -1.9377505 -1.9377505 -1.9373901 -1.9373901 -1.9370258 -1.9370258 -1.9368997 -1.9368997 -1.9367816 -1.9367816 -1.9367680 -1.9367680 -1.9367073 -1.9367073 -1.9365749 -1.9365749 -1.9358716 -1.9358716 -1.9358685 -1.9358685 -1.9358656 -1.9358656 -1.9358641 -1.9358641 -0.8936232 -0.8936232 -0.8928248 -0.8928248 -0.8917158 -0.8917158 -0.8909512 -0.8909512 -0.8347695 -0.8347695 -0.8347666 -0.8347666 -0.8346664 -0.8346664 -0.8346649 -0.8346649 -0.8044202 -0.8044202 -0.8044048 -0.8044048 -0.8043633 -0.8043633 -0.8043212 -0.8043212 -0.7981008 -0.7981008 -0.7980704 -0.7980704 -0.7980565 -0.7980565 -0.7980431 -0.7980431 -0.7487168 -0.7487168 -0.7477086 -0.7477086 -0.7434979 -0.7434979 -0.7423187 -0.7423187 -0.7423121 -0.7423121 -0.7403299 -0.7403299 -0.7403118 -0.7403118 -0.7360582 -0.7360582 -0.7259952 -0.7259952 -0.7245929 -0.7245929 -0.7245804 -0.7245804 -0.7238143 -0.7238143 -0.7225078 -0.7225078 -0.7224670 -0.7224669 -0.7207742 -0.7207742 -0.7205636 -0.7205636 -0.6760849 -0.6760849 -0.6760804 -0.6760804 -0.6743454 -0.6743453 -0.6742920 -0.6742920 -0.6640008 -0.6640008 -0.6636393 -0.6636393 -0.6628793 -0.6628793 -0.6615417 -0.6615417 -0.6594317 -0.6594317 -0.6589925 -0.6589925 -0.6573404 -0.6573404 -0.6569185 -0.6569185 -0.6552326 -0.6552326 -0.6551352 -0.6551352 -0.6546183 -0.6546183 -0.6544661 -0.6544661 -0.6110514 -0.6110514 -0.6110480 -0.6110480 -0.6109163 -0.6109163 -0.6109139 -0.6109139 -0.5946731 -0.5946731 -0.5945426 -0.5945426 -0.5940238 -0.5940238 -0.5936226 -0.5936226 -0.5924823 -0.5924823 -0.5917524 -0.5917524 -0.5916123 -0.5916123 -0.5902602 -0.5902602 -0.5852591 -0.5852591 -0.5847233 -0.5847233 -0.5845044 -0.5845044 -0.5835806 -0.5835806 -0.5823645 -0.5823645 -0.5814369 -0.5814369 -0.5796355 -0.5796355 -0.5786340 -0.5786340 -0.5780000 -0.5780000 -0.5774488 -0.5774488 -0.5759081 -0.5759081 -0.5751561 -0.5751561 -0.5725187 -0.5725187 -0.5724429 -0.5724429 -0.5716963 -0.5716963 -0.5716000 -0.5716000 -0.5646740 -0.5646740 -0.5593536 -0.5593536 -0.5573902 -0.5573902 -0.5572764 -0.5572764 -0.0346073 -0.0346073 -0.0345984 -0.0345984 -0.0345979 -0.0345979 -0.0345754 -0.0345754 -0.0313200 -0.0313200 -0.0313096 -0.0313096 -0.0312988 -0.0312988 -0.0312977 -0.0312977 0.0589393 0.0589393 0.0589470 0.0589470 0.0603139 0.0603139 0.0603155 0.0603155 0.1326893 0.1326893 0.1326907 0.1326907 0.1329553 0.1329553 0.1329730 0.1329730 0.1462099 0.1462099 0.1462692 0.1462692 0.1464308 0.1464308 0.1464867 0.1464867 0.1579819 0.1579819 0.1583020 0.1583020 0.1600747 0.1600747 0.1621918 0.1621918 0.1725502 0.1725502 0.1727972 0.1727972 0.1734250 0.1734250 0.1739070 0.1739070 0.1748356 0.1748357 0.1755219 0.1755219 0.1757940 0.1757940 0.1758272 0.1758272 0.2055882 0.2055882 0.2059067 0.2059067 0.2064642 0.2064642 0.2069570 0.2069570 0.2285071 0.2285071 0.2366062 0.2366062 0.2455107 0.2455107 0.2490472 0.2490472 0.2603237 0.2603237 0.2607642 0.2607643 0.2628705 0.2628705 0.2650155 0.2650155 0.2730977 0.2730977 0.2733873 0.2733873 0.2740546 0.2740546 0.2743267 0.2743267 0.3098327 0.3098327 0.3101645 0.3101645 0.3169317 0.3169317 0.3180872 0.3180872 0.3312843 0.3312843 0.3317387 0.3317387 0.3333531 0.3333531 0.3338523 0.3338523 0.3338772 0.3338772 0.3344288 0.3344288 0.3357332 0.3357332 0.3369845 0.3369845 0.3387964 0.3387965 0.3394518 0.3394518 0.3401327 0.3401327 0.3442268 0.3442268 0.3447738 0.3447738 0.3455757 0.3455757 0.3465366 0.3465366 0.3474715 0.3474715 0.3542183 0.3542183 0.3583264 0.3583264 0.3586583 0.3586583 0.3615501 0.3615501 0.3626494 0.3626494 0.3691028 0.3691028 0.3719810 0.3719810 0.3723804 0.3723805 0.3734398 0.3734398 0.3756757 0.3756757 0.3779395 0.3779395 0.3799328 0.3799328 0.3807498 0.3807498 0.3842414 0.3842414 0.3846910 0.3846910 0.3906129 0.3906129 0.3920694 0.3920695 0.3925356 0.3925356 0.3946973 0.3946973 0.3949705 0.3949705 0.3969575 0.3969575 0.3970361 0.3970361 0.3989515 0.3989515 0.3999151 0.3999151 0.4001411 0.4001411 0.4009936 0.4009936 0.4021318 0.4021318 0.4037346 0.4037346 0.4081584 0.4081584 0.4083345 0.4083345 0.4147610 0.4147610 0.4148740 0.4148740 0.4707134 0.4707134 0.4771143 0.4771143 0.4848048 0.4848048 0.4885540 0.4885540 0.4903325 0.4903326 0.4939259 0.4939259 0.4985193 0.4985193 0.5006999 0.5006999 0.5085510 0.5085510 0.5094172 0.5094172 0.5125422 0.5125422 0.5159841 0.5159841 0.5613778 0.5613778 0.5619980 0.5619980 0.5625913 0.5625913 0.5627818 0.5627818 0.5922732 0.5922732 0.5929356 0.5929356 0.5934611 0.5934611 0.5935275 0.5935275 0.6645364 0.6645364 0.6645819 0.6645819 0.6653191 0.6653191 0.6653403 0.6653403 0.6900486 0.6900486 0.6951945 0.6951945 0.6982265 0.6982265 0.6985278 0.6985278 0.7647694 0.7647694 0.7683228 0.7683228 0.7720465 0.7720465 0.7779816 0.7779816 0.7839758 0.7839758 0.7864773 0.7864773 0.7918232 0.7918232 0.7945423 0.7945423 0.7949973 0.7949973 0.7972055 0.7972055 0.8014903 0.8014903 0.8155715 0.8155715 0.8408030 0.8408030 0.8408532 0.8408532 0.8563040 0.8563040 0.8563808 0.8563808 0.8810610 0.8810610 0.8811529 0.8811529 0.8843718 0.8843718 0.8968500 0.8968500 0.9021296 0.9021296 0.9029171 0.9029171 0.9042188 0.9042188 0.9127311 0.9127311 0.9202573 0.9202573 0.9229123 0.9229123 0.9404444 0.9404444 0.9583025 0.9583025 0.9673981 0.9673981 0.9675711 0.9675711 0.9676329 0.9676329 0.9677838 0.9677838 0.9732413 0.9732413 0.9734718 0.9734718 0.9739569 0.9739569 0.9744131 0.9744131 0.9852827 0.9852827 1.0017095 1.0017095 1.0031893 1.0031893 1.0045654 1.0045654 1.0059154 1.0059154 1.0064991 1.0064991 1.0159051 1.0159051 1.0160254 1.0160254 1.0173407 1.0173407 1.0182415 1.0182415 1.0221742 1.0221742 1.0223472 1.0223472 1.0225881 1.0225881 1.0226539 1.0226539 1.0277263 1.0277263 1.0307243 1.0307243 1.0324189 1.0324189 1.0401026 1.0401026 1.0473282 1.0473282 1.0535710 1.0535710 1.0563148 1.0563148 1.0564881 1.0564881 1.0772435 1.0772435 1.0779070 1.0779070 1.0920999 1.0920999 1.1004643 1.1004643 1.1098837 1.1098837 1.1155692 1.1155692 1.1228951 1.1228951 1.1257713 1.1257713 1.1420460 1.1420460 1.1461003 1.1461003 1.1462476 1.1462476 1.1488799 1.1488799 1.1496308 1.1496308 1.1523896 1.1523896 1.1598408 1.1598408 1.1717189 1.1717189 1.1722186 1.1722186 1.1742973 1.1742973 1.1747567 1.1747567 1.1757903 1.1757903 1.1768094 1.1768094 1.1768473 1.1768473 1.1777532 1.1777532 1.1787443 1.1787443 1.1789250 1.1789250 1.1806571 1.1806571 1.1890446 1.1890446 1.1893708 1.1893708 1.1900388 1.1900388 1.1927852 1.1927852 1.1931390 1.1931390 1.1934371 1.1934371 1.1938563 1.1938563 1.1948870 1.1948870 1.2014061 1.2014061 1.2083369 1.2083369 1.2134919 1.2134919 1.2163821 1.2163821 1.2440760 1.2440760 1.2449893 1.2449893 1.2768952 1.2768952 1.2790541 1.2790541 1.2817478 1.2817478 1.2853845 1.2853845 1.2873732 1.2873732 1.2956679 1.2956679 1.2985898 1.2985898 1.3107149 1.3107149 1.3244634 1.3244634 1.3273759 1.3273759 1.3351802 1.3351802 1.3384869 1.3384869 1.3408078 1.3408078 1.3417539 1.3417539 1.3446841 1.3446841 1.3592591 1.3592591 1.3603445 1.3603445 1.3905577 1.3905577 1.4082216 1.4082216 1.4082346 1.4082346 1.4083782 1.4083782 1.4083952 1.4083952 1.4222000 1.4222000 1.4222952 1.4222952 1.4401044 1.4401044 1.4426327 1.4426327 1.4603814 1.4603814 1.4656071 1.4656071 1.4665593 1.4665593 1.4699828 1.4699828 1.4713430 1.4713430 1.4721222 1.4721222 1.4825745 1.4825745 1.4877696 1.4877696 1.4938592 1.4938592 1.4948273 1.4948273 1.4968153 1.4968153 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232696 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043414.0399 1.0272 1.0271 1.0246 0.6742 1.2465 0.7313 1.2699 1.2700 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0244 -6.1948 5.8358 -3.1135 0.5650 -0.1565 13.9991 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1433 0.1944 0.1381 0.2258 4.4784 0.4127 0.0408 0.2589 QXX QXY QYY QZZ UP TO R :VZZ001: -2.32534 -0.00198 -2.33916 4.66450 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232696 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043414.0399 1.0272 1.0271 1.0246 0.6742 1.2465 0.7313 1.2698 1.2700 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0243 -6.1949 5.8358 -3.1135 0.5660 -0.1562 13.9991 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1433 0.1933 0.1380 0.2258 4.4774 0.4127 0.0408 0.2587 QXX QXY QYY QZZ UP TO R :VZZ002: -2.32860 0.00199 -2.33643 4.66503 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9178 -1.9336 5.2516 -0.6197 0.0084 -0.5401 0.0014 -0.6588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0342 0.3018 0.1564 0.2979 0.1523 0.2874 0.0128 0.2888 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20280 3.28149 3.18511 -6.38792 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538064 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9178 -1.9333 5.2512 -0.6195 0.0084 -0.5414 0.0014 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0340 0.3031 0.1568 0.2984 0.1527 0.2877 0.0128 0.2881 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18522 3.31044 3.21225 -6.39747 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537858 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9178 -1.9336 5.2516 -0.6197 0.0084 -0.5410 0.0014 -0.6581 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0342 0.3011 0.1565 0.2978 0.1523 0.2873 0.0128 0.2883 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20524 -3.28042 3.18349 -6.38873 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538126 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9178 -1.9333 5.2513 -0.6195 0.0084 -0.5414 0.0014 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0340 0.3031 0.1568 0.2985 0.1527 0.2874 0.0128 0.2883 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18723 -3.31001 3.21032 -6.39754 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568885 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6669 -0.7124 0.0809 -0.2383 0.0038 -0.8742 0.0009 -1.1555 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0305 0.2263 3.7721 0.2657 0.0102 0.3659 0.0025 0.3777 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80966 0.07773 -3.80912 7.61878 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568972 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6669 -0.7122 0.0835 -0.2316 0.0038 -0.8724 0.0009 -1.1538 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0304 0.2239 3.7697 0.2659 0.0102 0.3657 0.0025 0.3781 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82923 0.04517 -3.83730 7.66654 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568884 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6669 -0.7124 0.0817 -0.2359 0.0038 -0.8734 0.0009 -1.1542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0305 0.2251 3.7713 0.2649 0.0102 0.3655 0.0025 0.3774 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80770 -0.04697 -3.80986 7.61757 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568977 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6669 -0.7122 0.0834 -0.2317 0.0038 -0.8736 0.0009 -1.1549 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0304 0.2244 3.7697 0.2660 0.0102 0.3659 0.0025 0.3783 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82870 -0.07868 -3.83714 7.66584 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697010 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9510 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6567 -0.8119 0.1291 -0.2742 0.0080 -1.3120 0.0022 -1.8428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0377 0.2611 3.8220 0.2805 0.0301 0.4176 0.0076 0.3839 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12917 -8.35935 3.12866 -6.25783 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697019 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9510 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6567 -0.8119 0.1305 -0.2713 0.0080 -1.3117 0.0022 -1.8419 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0377 0.2610 3.8205 0.2806 0.0301 0.4176 0.0076 0.3838 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12896 -8.35983 3.12834 -6.25730 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.009377 :SUM : SUM OF EIGENVALUES = -766.009968533 :XSUM : SUM OF EIGENVALUES = -766.579830445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1258374981 Phidc= 93.8518438041 Eimp-TrlogGimp= -42.9838601063 Tr(Sigma*G)/2-Phidc= -50.7260063059 = 17.5246797591 sum_i Sigma_oo(i)*n(i)/2= 43.3672298392 *n/2= 44.0944640072 :EORB -29.82634419 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.950748696 0.000000000 0.000000000 23.950748696 :1S 001: 1S -5586.651356266 Ry :2S 001: 2S -975.842861172 Ry :2PP001: 2P* -934.623347138 Ry :2P 001: 2P -814.978670962 Ry :3S 001: 3S -227.562206602 Ry :3PP001: 3P* -209.124536276 Ry :3P 001: 3P -182.925098265 Ry :3DD001: 3D* -152.196868077 Ry :3D 001: 3D -146.536150487 Ry :4S 001: 4S -47.857678915 Ry :4PP001: 4P* -40.081487932 Ry :4P 001: 4P -33.885017174 Ry :4DD001: 4D* -21.153489816 Ry :4D 001: 4D -20.003336243 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.116282958 0.000000000 0.000000000 -24.116282958 :1S 002: 1S -5586.651373212 Ry :2S 002: 2S -975.842879004 Ry :2PP002: 2P* -934.623364782 Ry :2P 002: 2P -814.978688726 Ry :3S 002: 3S -227.562224600 Ry :3PP002: 3P* -209.124554329 Ry :3P 002: 3P -182.925116146 Ry :3DD002: 3D* -152.196886188 Ry :3D 002: 3D -146.536168570 Ry :4S 002: 4S -47.857691228 Ry :4PP002: 4P* -40.081500133 Ry :4P 002: 4P -33.885028440 Ry :4DD002: 4D* -21.153500829 Ry :4D 002: 4D -20.003346966 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.498478472 0.000000000 0.000000000 94.498478472 :1S 003: 1S -1169.832098827 Ry :2S 003: 2S -157.442736192 Ry :2PP003: 2P* -143.181002595 Ry :2P 003: 2P -138.152992290 Ry :3S 003: 3S -23.441583522 Ry :3PP003: 3P* -18.262804884 Ry :3P 003: 3P -17.492041407 Ry :3DD003: 3D* -8.405197948 Ry :3D 003: 3D -8.270703697 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.789166654 0.000000000 0.000000000 86.789166654 :1S 004: 1S -1169.831817956 Ry :2S 004: 2S -157.442439572 Ry :2PP004: 2P* -143.180707450 Ry :2P 004: 2P -138.152696855 Ry :3S 004: 3S -23.441283944 Ry :3PP004: 3P* -18.262505140 Ry :3P 004: 3P -17.491741483 Ry :3DD004: 3D* -8.404896887 Ry :3D 004: 3D -8.270402570 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.702377796 0.000000000 0.000000000 94.702377796 :1S 005: 1S -1169.832100391 Ry :2S 005: 2S -157.442737621 Ry :2PP005: 2P* -143.181004032 Ry :2P 005: 2P -138.152993725 Ry :3S 005: 3S -23.441585233 Ry :3PP005: 3P* -18.262806593 Ry :3P 005: 3P -17.492043124 Ry :3DD005: 3D* -8.405199637 Ry :3D 005: 3D -8.270705389 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.664769345 0.000000000 0.000000000 86.664769345 :1S 006: 1S -1169.831818123 Ry :2S 006: 2S -157.442440328 Ry :2PP006: 2P* -143.180708098 Ry :2P 006: 2P -138.152697520 Ry :3S 006: 3S -23.441285895 Ry :3PP006: 3P* -18.262507080 Ry :3P 006: 3P -17.491743455 Ry :3DD006: 3D* -8.404898822 Ry :3D 006: 3D -8.270404516 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.761162859 0.000000000 0.000000000 265.761162859 :1S 007: 1S -36.591511356 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586911218 0.000000000 0.000000000 266.586911218 :1S 008: 1S -36.591308803 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786747435 0.000000000 0.000000000 265.786747435 :1S 009: 1S -36.591527768 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.569489205 0.000000000 0.000000000 266.569489205 :1S 010: 1S -36.591318586 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643817244 -180.049880137 -180.061815544 -1.804690127 :1S 011: 1S -36.638236992 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634201909 -180.055609958 -180.042475545 1.805852741 :1S 012: 1S -36.638237293 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.724365 0.000000 5496469.110201 5504166.834566 :RTO002: 2 7697.716531 0.000000 5496469.115236 5504166.831768 :RTO003: 3 163.937995 0.000000 72195.838597 72359.776592 :RTO004: 4 163.918179 0.000000 72195.839394 72359.757574 :RTO005: 5 163.937755 0.000000 72195.838589 72359.776344 :RTO006: 6 163.917877 0.000000 72195.839331 72359.757208 :RTO007: 7 15.118788 0.000000 304.084543 319.203331 :RTO008: 8 15.117684 0.000000 304.084641 319.202325 :RTO009: 9 15.118754 0.000000 304.084552 319.203306 :RTO010: 10 15.117774 0.000000 304.084636 319.202410 :RTO011: 11 14.964647 0.000000 304.065512 319.030159 :RTO012: 12 14.964648 0.000000 304.065513 319.030161 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2851552 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2326821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2326826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376596 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378909 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376853 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379533 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688850 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689717 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688837 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689767 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970097 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00646 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2712132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335515 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335503 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376550 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378832 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376564 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378863 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688778 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689610 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688715 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970872 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970869 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006968 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006836 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000061 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000119 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000175 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000513 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000088 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000109 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000131 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000207 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001011 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000932 :DIS : CHARGE DISTANCE ( 0.0006968 for atom 1 spin 1) 0.0001364 :BIG check (qbig,qrms,qtot) 0.232D-03 0.188D-03 0.136D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 27 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 9.833E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 2.874E-04 % Step History 1 5.1150E-02 7.7961E-01 2.3696E-01 1.0000E+00 2 5.3171E-02 4.6113E+00 3.1154E-01 1.0000E+00 3 4.0421E-02 8.7881E-01 5.8412E-02 1.0000E+00 4 3.6935E-02 6.3719E-01 7.2195E-02 1.0000E+00 5 4.2624E-02 8.2296E-01 1.1742E-01 1.0000E+00 6 5.0254E-02 1.7028E+00 1.2870E-01 1.0000E+00 7 4.0099E-02 2.4074E-01 6.7333E-02 1.0000E+00 8 4.3135E-02 2.4074E-01 2.7059E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 19 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -2.096678E-03 2.752689E-03 1.068586E-05 6.495779E+00 6.494650E+00 0.000000E+00 2 -2.096678E-03 -2.752689E-03 9.823514E-05 1.208440E+00 1.205042E+00 0.000000E+00 3 1.489553E-03 0.000000E+00 -1.163512E-03 1.784453E-01 1.801096E-01 0.000000E+00 4 -2.623919E-04 0.000000E+00 -2.535388E-03 5.795952E-02 5.824778E-02 0.000000E+00 5 1.911677E-05 0.000000E+00 3.184702E-04 4.337806E-02 4.327301E-02 0.000000E+00 6 3.051246E-04 2.631997E-05 1.950328E-03 9.772431E-03 1.006415E-02 0.000000E+00 7 3.051246E-04 -2.631997E-05 1.784448E-04 5.361179E-03 5.501862E-03 0.000000E+00 8 1.502975E-04 0.000000E+00 -1.043796E-03 8.653248E-04 9.251911E-04 0.000000E+00 :INFO : / 0.723D+02 0.310D+04 :INFO : Ratio Explained 5.255E-06 Expected diagonalization 4.6711E+00 1.9177E-03 :INFO : Singular value 6.495E+00 Weight 1.000E+00 Projections -2.265E-04 -1.397E-03 :INFO : Singular value 1.205E+00 Weight 1.000E+00 Projections -4.278E-04 -1.485E-04 :INFO : Singular value 1.801E-01 Weight 9.999E-01 Projections 2.335E-04 2.520E-04 :INFO : Singular value 5.825E-02 Weight 9.989E-01 Projections 2.412E-04 -7.535E-04 :INFO : Singular value 4.327E-02 Weight 9.980E-01 Projections 1.173E-03 1.510E-04 :INFO : Singular value 1.006E-02 Weight 9.650E-01 Projections -1.403E-04 -2.373E-03 :INFO : Singular value 5.502E-03 Weight 8.917E-01 Projections 2.287E-03 2.450E-04 :INFO : Singular value 9.251E-04 Weight 1.888E-01 Projections 1.254E-03 4.754E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 161.60 2.641E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 172.74 1.327E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.97 :INFO : Bounds 0.333D-01 0.200D+00 0.201D+01 0.333D-01 :DIRM : MEMORY 8/8 RESCALE 3.60 RED 3.532 PRED 0.271 NEXT 0.075 COND 7.31E-01 :INFOA : Angle MSEC to MSR1 Full 11.18 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.846E-06 |PRATT|= 2.640E-03 ANGLE= 97.9 DEGREES :DIRQ : |MSR1|= 1.066E-05 |PRATT|= 2.430E-03 ANGLE= 83.4 DEGREES :DIR : |MSR1|= 1.171E-05 |PRATT|= 3.589E-03 ANGLE= 88.3 DEGREES :MIX : MSR1 REGULARIZATION: 1.92E-03 GREED: 0.033 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2712050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376551 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378830 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376571 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378856 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688780 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689615 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689552 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970877 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970875 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.28848306 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.792 0.000 0.000 -6.792 partial forces :FOR002: 2.ATOM 6.849 0.000 0.000 6.849 partial forces :FOR003: 3.ATOM 2.845 0.000 0.000 2.845 partial forces :FOR004: 4.ATOM 2.532 0.000 0.000 2.532 partial forces :FOR005: 5.ATOM 2.830 0.000 0.000 2.830 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.180 0.000 0.000 -83.180 partial forces :FOR008: 8.ATOM 83.828 0.000 0.000 -83.828 partial forces :FOR009: 9.ATOM 83.207 0.000 0.000 -83.207 partial forces :FOR010: 10.ATOM 83.805 0.000 0.000 -83.805 partial forces :FOR011: 11.ATOM 84.665 59.867 59.863 0.830 partial forces :FOR012: 12.ATOM 84.655 59.856 59.859 -0.825 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.792 partial forces :FCA002: 2.ATOM 0.000 0.000 6.849 partial forces :FCA003: 3.ATOM 0.000 0.000 2.845 partial forces :FCA004: 4.ATOM 0.000 0.000 2.532 partial forces :FCA005: 5.ATOM 0.000 0.000 2.830 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.180 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.828 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.207 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.805 partial forces :FCA011: 11.ATOM 59.867 59.863 0.830 partial forces :FCA012: 12.ATOM 59.856 59.859 -0.825 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.791891206 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.848791373 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.845240014 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532319101 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.830035661 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547746260 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.180335899 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.827802751 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207238093 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.805023166 partial forces :FGL011: 11.ATOM 59.866640783 59.862606357 0.829802367 partial forces :FGL012: 12.ATOM 59.855770451 59.859211467 -0.825477425 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE109:109. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53419 *10**21 V / m**2 V20 TOT/SRF= 3.92672 -0.07047 V22 TOT/SRF= 0.00832 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25877 -0.00193 0.00000 -2.25855 0.00000 0.00000 -0.00193 -2.27542 0.00000 0.00000 -2.27564 0.00000 0.00000 0.00000 4.53419 0.00000 0.00000 4.53419 MAIN DIRECTIONS OF THE EFG 1.0000 0.1146 0.0000 -0.1146 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.5 :ETA001: ASYMM. ETA = 0.00377 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52355 *10**21 V / m**2 V20 TOT/SRF= 3.91751 -0.07050 V22 TOT/SRF= 0.00258 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25919 0.00195 0.00000 -2.25854 0.00000 0.00000 0.00195 -2.26436 0.00000 0.00000 -2.26501 0.00000 0.00000 0.00000 4.52355 0.00000 0.00000 4.52355 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3353 0.0000 0.3353 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.5 :ETA002: ASYMM. ETA = 0.00143 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00861 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21606 3.30285 0.00000 6.51030 0.00000 0.00000 3.30285 3.19883 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97069 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54374 *10**21 V / m**2 V20 TOT/SRF= -5.56354 -0.03583 V22 TOT/SRF= -0.01319 -0.00009 V22M TOT/SRF= 3.33160 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33160 0.00000 -0.11952 0.00000 0.00000 3.33160 3.22530 0.00000 0.00000 6.54374 0.00000 0.00000 0.00000 -6.42422 0.00000 0.00000 -6.42422 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50916 *10**21 V / m**2 V20 TOT/SRF= -5.55573 -0.03580 V22 TOT/SRF= 0.01138 0.00009 V22M TOT/SRF= -3.30154 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30154 0.00000 6.50916 0.00000 0.00000 -3.30154 3.19622 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41520 0.00000 0.00000 -6.41520 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01213 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20030 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22455 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24789 *10**21 V / m**2 V20 TOT/SRF= 7.14288 0.51744 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12412 0.07796 0.00000 -4.20190 0.00000 0.00000 0.07796 -4.12377 0.00000 0.00000 -4.04598 0.00000 0.00000 0.00000 8.24789 0.00000 0.00000 8.24789 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29613 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15201 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29613 0.00000 0.00000 8.29613 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24716 *10**21 V / m**2 V20 TOT/SRF= 7.14225 0.51742 V22 TOT/SRF= 0.00136 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12223 -0.04748 0.00000 -4.07608 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17108 0.00000 0.00000 0.00000 8.24716 0.00000 0.00000 8.24716 MAIN DIRECTIONS OF THE EFG 1.0000 0.9719 0.0000 -0.9719 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29497 *10**21 V / m**2 V20 TOT/SRF= 7.18366 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14350 -0.07895 0.00000 -4.06844 0.00000 0.00000 -0.07895 -4.15147 0.00000 0.00000 -4.22653 0.00000 0.00000 0.00000 8.29497 0.00000 0.00000 8.29497 MAIN DIRECTIONS OF THE EFG 1.0000 0.9508 0.0000 -0.9508 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75660 *10**21 V / m**2 V20 TOT/SRF= -5.94860 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32214 -0.87275 V21 TOT/SRF= -0.07627 -0.00080 V21M TOT/SRF= -0.11412 -0.00141 3.43455 -9.32214 -0.07627 12.75660 0.00000 0.00000 -9.32214 3.43430 -0.11412 0.00000 -5.86958 0.00000 -0.07627 -0.11412 -6.86885 0.00000 0.00000 -6.88703 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75672 *10**21 V / m**2 V20 TOT/SRF= -5.94803 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32257 -0.87276 V21 TOT/SRF= 0.07429 0.00076 V21M TOT/SRF= 0.11665 0.00146 3.43454 -9.32257 0.07429 12.75672 0.00000 0.00000 -9.32257 3.43366 0.11665 0.00000 -5.87021 0.00000 0.07429 0.11665 -6.86820 0.00000 0.00000 -6.88651 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.743533587 0.000000000 0.000000000 -30.743533587 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.960661508 0.000000000 0.000000000 30.960661508 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.653110203 0.000000000 0.000000000 -91.653110203 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.254352179 0.000000000 0.000000000 -84.254352179 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.872961804 0.000000000 0.000000000 -91.872961804 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.120116270 0.000000000 0.000000000 -84.120116270 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.941531887 0.000000000 0.000000000 -348.941531887 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.414980412 0.000000000 0.000000000 -350.414980412 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.993832008 0.000000000 0.000000000 -348.993832008 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.373853715 0.000000000 0.000000000 -350.373853715 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309509133 239.916351197 239.925286898 2.635170531 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.287691934 239.910774992 239.900062574 -2.630193528 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254495E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254495E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254494E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254494E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534007E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534007E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540122E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540122E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534063E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534063E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540046E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540046E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234656E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234656E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212447E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212447E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234956E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234956E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212495E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212495E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444535E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444535E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444519E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444519E-02 :DEN : DENSITY INTEGRAL = -154607.59335420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 155 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 149 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 140 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 173 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 167 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 162 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 176 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 197 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 188 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984494 -6.2984467 -6.2984465 -6.2984441 -6.2981483 :EIG00006: -6.2981482 -6.2981468 -6.2981467 -3.6852824 -3.6852705 :EIG00011: -3.6852687 -3.6852637 -3.6852548 -3.6852534 -3.6852364 :EIG00016: -3.6852332 -3.6851890 -3.6851864 -3.6851857 -3.6851829 :EIG00021: -3.6851751 -3.6851703 -3.6851685 -3.6851675 -3.6851257 :EIG00026: -3.6850905 -3.6850747 -3.6850723 -3.6850655 -3.6850496 :EIG00031: -3.6850486 -3.6850334 -3.6784802 -3.6784749 -3.6784719 :EIG00036: -3.6784607 -3.6784356 -3.6784272 -3.6784261 -3.6784239 :EIG00041: -3.6771348 -3.6771224 -3.6771179 -3.6771148 -3.6771128 :EIG00046: -3.6771079 -3.6771040 -3.6771015 -3.6771005 -3.6770985 :EIG00051: -3.6770947 -3.6770928 -3.6770864 -3.6770801 -3.6770773 :EIG00056: -3.6770758 -3.6681545 -3.6681539 -3.6681515 -3.6681444 :EIG00061: -3.6681414 -3.6681285 -3.6681095 -3.6680883 -3.1244000 :EIG00066: -3.1243963 -3.1243954 -3.1243900 -3.1243750 -3.1243706 :EIG00071: -3.1243644 -3.1243584 -3.1230663 -3.1230642 -3.1230365 :EIG00076: -3.1230353 -3.1230254 -3.1230183 -3.1230182 -3.1230077 :EIG00081: -3.1184696 -3.1184427 -3.1184365 -3.1184031 -3.1183787 :EIG00086: -3.1183785 -3.1183608 -3.1183608 -1.9415857 -1.9413337 :EIG00091: -1.9409168 -1.9405487 -1.9377510 -1.9373922 -1.9370284 :EIG00096: -1.9369011 -1.9367818 -1.9367683 -1.9367086 -1.9365782 :EIG00101: -1.9358717 -1.9358685 -1.9358657 -1.9358642 -0.8931892 :EIG00106: -0.8923896 -0.8912752 -0.8905039 -0.8340962 -0.8340925 :EIG00111: -0.8339980 -0.8339950 -0.8016288 -0.8015884 -0.8015692 :EIG00116: -0.8014598 -0.8005855 -0.8005691 -0.8004662 -0.8004642 :EIG00121: -0.7471480 -0.7459531 -0.7415850 -0.7413388 -0.7413314 :EIG00126: -0.7392426 -0.7392414 -0.7339970 -0.7250811 -0.7229408 :EIG00131: -0.7229387 -0.7220328 -0.7205072 -0.7205061 -0.7196706 :EIG00136: -0.7195526 -0.6442101 -0.6442086 -0.6416862 -0.6416667 :EIG00141: -0.6372530 -0.6372153 -0.6322349 -0.6322205 -0.6277980 :EIG00146: -0.6277931 -0.6258213 -0.6258203 -0.6236680 -0.6236542 :EIG00151: -0.6223648 -0.6223211 -0.6200619 -0.6199443 -0.6176860 :EIG00156: -0.6174916 -0.6144557 -0.6142019 -0.6141064 -0.6119084 :EIG00161: -0.6090626 -0.6078732 -0.6042429 -0.6023629 -0.6017113 :EIG00166: -0.6014041 -0.6013440 -0.6011114 -0.6002950 -0.5980831 :EIG00171: -0.5979861 -0.5969846 -0.5964682 -0.5960800 -0.5960590 :EIG00176: -0.5947879 -0.5920159 -0.5919831 -0.5896721 -0.5896262 :EIG00181: -0.5799879 -0.5748092 -0.5740367 -0.5731640 -0.0333173 :EIG00186: -0.0333093 -0.0333080 -0.0332815 -0.0286484 -0.0286359 :EIG00191: -0.0286272 -0.0286223 0.0583950 0.0584020 0.0597149 :EIG00196: 0.0597153 0.1404240 0.1404432 0.1413010 0.1413651 :EIG00201: 0.1431651 0.1432199 0.1442016 0.1442122 0.1613223 :EIG00206: 0.1617593 0.1638464 0.1663409 0.1693384 0.1693400 :EIG00211: 0.1726999 0.1727003 0.1871955 0.1873959 0.1879497 :EIG00216: 0.1885500 0.1917642 0.1921149 0.1926132 0.1929908 :EIG00221: 0.2249206 0.2340683 0.2448108 0.2496251 0.2687175 :EIG00226: 0.2687950 0.2692719 0.2693067 0.2697302 0.2701789 :EIG00231: 0.2706984 0.2724186 0.3100159 0.3103162 0.3173823 :EIG00236: 0.3184654 0.3318087 0.3318608 0.3333538 0.3341430 :EIG00241: 0.3355973 0.3356915 0.3365069 0.3378083 0.3378872 :EIG00246: 0.3385360 0.3394145 0.3436094 0.3445682 0.3461157 :EIG00251: 0.3468749 0.3474538 0.3539492 0.3600965 0.3602226 :EIG00256: 0.3630719 0.3643178 0.3685907 0.3718428 0.3723163 :EIG00261: 0.3734608 0.3756356 0.3794729 0.3814641 0.3816042 :EIG00266: 0.3844519 0.3861478 0.3906827 0.3927515 0.3935334 :EIG00271: 0.3953793 0.3958030 0.3961228 0.3977653 0.3989682 :EIG00276: 0.3994467 0.3996332 0.3998012 0.4021462 0.4027114 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148154 0.4812163 :EIG00286: 0.4812513 0.4874234 0.4876070 0.4960376 0.4962352 :EIG00291: 0.5010859 0.5012836 0.5017585 0.5017739 0.5021713 :EIG00296: 0.5022398 0.5774049 0.5776982 0.5780615 0.5784526 :EIG00301: 0.5792998 0.5801943 0.5803614 0.5805404 0.6606173 :EIG00306: 0.6606318 0.6614194 0.6615499 0.6855955 0.6904275 :EIG00311: 0.6931764 0.6933424 0.7647655 0.7679551 0.7720281 :EIG00316: 0.7778171 0.7834835 0.7836824 0.7874654 0.7901617 :EIG00321: 0.7908744 0.7971459 0.8000698 0.8155265 0.8407454 :EIG00326: 0.8407789 0.8561706 0.8562331 0.8808894 0.8809622 :EIG00331: 0.8843807 0.8969177 0.9019294 0.9027054 0.9042115 :EIG00336: 0.9127610 0.9202482 0.9229271 0.9404324 0.9582839 :EIG00341: 0.9674195 0.9675804 0.9675955 0.9677935 0.9693754 :EIG00346: 0.9695709 0.9700417 0.9705068 0.9852646 1.0017436 :EIG00351: 1.0031766 1.0046682 1.0060743 1.0065270 1.0159636 :EIG00356: 1.0165665 1.0170454 1.0170708 1.0220545 1.0222926 :EIG00361: 1.0223060 1.0223802 1.0275845 1.0306409 1.0321956 :EIG00366: 1.0398943 1.0470370 1.0534114 1.0561941 1.0563240 :EIG00371: 1.0772449 1.0778157 1.0921086 1.1004723 1.1099161 :EIG00376: 1.1156495 1.1237265 1.1249736 1.1419223 1.1463121 :EIG00381: 1.1463730 1.1486979 1.1494051 1.1519413 1.1596139 :EIG00386: 1.1716779 1.1722437 1.1742390 1.1750681 1.1755546 :EIG00391: 1.1766488 1.1769398 1.1776100 1.1785899 1.1788257 :EIG00396: 1.1806075 1.1892178 1.1894062 1.1900297 1.1929699 :EIG00401: 1.1930102 1.1933956 1.1937950 1.1946781 1.2014056 :EIG00406: 1.2080553 1.2136306 1.2160302 1.2441304 1.2448544 :EIG00411: 1.2769014 1.2790449 1.2817687 1.2853728 1.2874003 :EIG00416: 1.2956480 1.2985680 1.3107006 1.3244890 1.3274421 :EIG00421: 1.3351364 1.3385176 1.3407835 1.3417331 1.3446651 :EIG00426: 1.3592799 1.3603443 1.3905412 1.4081768 1.4082325 :EIG00431: 1.4083401 1.4083449 1.4231611 1.4232798 1.4416141 :EIG00436: 1.4432728 1.4617343 1.4654172 1.4661014 1.4715766 :EIG00441: 1.4720390 1.4734899 1.4875441 1.4931531 1.4951300 :EIG00446: 1.4979936 1.4997815 1.5147350 1.5293017 1.5357711 :EIG00451: 1.5384424 1.5442120 1.5583236 1.5607392 1.5622448 :EIG00456: 1.5630292 1.5632118 1.5677024 1.5692607 1.5699751 :EIG00461: 1.5726794 1.5732942 1.5751041 1.5752089 1.5948406 :EIG00466: 1.5969393 1.6148307 1.6198065 1.6238501 1.6362286 :EIG00471: 1.6505705 1.6509101 1.6606215 1.6711897 1.6771350 :EIG00476: 1.6826632 1.6831768 1.6860838 1.6877803 1.7015994 :EIG00481: 1.7133803 1.7190937 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515392 1.8568161 1.8579726 1.8690395 1.8794948 :EIG00501: 1.8950682 1.9016388 1.9023794 1.9076950 1.9112166 :EIG00506: 1.9114466 1.9257788 1.9407358 1.9440972 1.9470049 :EIG00511: 1.9487439 1.9499830 1.9606618 1.9617350 1.9725517 :EIG00516: 1.9787574 1.9801228 1.9824906 1.9866891 1.9964404 :EIG00521: 2.0051103 2.0113794 2.0120326 2.0122302 2.0187624 :EIG00526: 2.0189829 2.0231433 2.0277015 2.0297097 2.0308405 :EIG00531: 2.0336387 2.0361317 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442992 2.0476736 2.0506259 2.0555029 2.0589163 :EIG00541: 2.0606334 2.0697571 2.0775046 2.0783785 2.0852423 :EIG00546: 2.0868184 2.0899037 2.0931706 2.0973733 2.0993029 :EIG00551: 2.1021390 2.1032072 2.1035798 2.1106832 2.1111699 :EIG00556: 2.1148823 2.1155804 2.1164074 2.1165690 2.1265013 :EIG00561: 2.1276941 2.1292694 2.1299265 2.1414370 2.1426958 :EIG00566: 2.1448557 2.1486837 2.1554529 2.1646421 2.1708493 :EIG00571: 2.1737102 2.1817063 2.1956786 2.1972355 2.2056452 :EIG00576: 2.2271994 2.2536514 2.2556466 2.2621883 2.2649455 :EIG00581: 2.2652228 2.2715574 2.2730250 2.2765434 2.2785084 :EIG00586: 2.2786852 2.2797162 2.2951267 2.2960662 2.2981217 :EIG00591: 2.2982658 2.3056890 2.3073656 2.3120467 2.3130775 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322186 2.3348102 :EIG00601: 2.3431152 2.3484460 2.3493511 2.3508344 2.3570720 :EIG00606: 2.3577004 2.3592365 2.3614928 2.3617296 2.3631053 :EIG00611: 2.3684987 2.3732381 2.3798244 2.3812823 2.3886451 :EIG00616: 2.3923428 2.3996198 2.3997769 2.4005981 2.4025615 :EIG00621: 2.4066482 2.4125240 2.4135097 2.4152637 2.4171930 :EIG00626: 2.4186599 2.4233361 2.4234352 2.4367452 2.4367647 :EIG00631: 2.4403735 2.4419817 2.4460383 2.4468421 2.4599238 :EIG00636: 2.4629456 2.4638999 2.4642554 2.4729477 2.4754661 :EIG00641: 2.4770097 2.4796627 2.4816429 2.4861021 2.4889151 :EIG00646: 2.4889921 2.4957809 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984494 -6.2984494 -6.2984467 -6.2984467 -6.2984465 -6.2984465 -6.2984441 -6.2984441 -6.2981483 -6.2981483 -6.2981482 -6.2981482 -6.2981468 -6.2981468 -6.2981467 -6.2981467 -3.8134834 -3.8134833 -3.8134576 -3.8134576 -3.8134452 -3.8134452 -3.8134182 -3.8134182 -3.8134177 -3.8134177 -3.8134080 -3.8134080 -3.8134049 -3.8134049 -3.8134001 -3.8134000 -3.8133121 -3.8133121 -3.8133069 -3.8133069 -3.8132973 -3.8132973 -3.8132897 -3.8132897 -3.8132371 -3.8132371 -3.8132318 -3.8132318 -3.8132309 -3.8132309 -3.8132301 -3.8132301 -3.8044767 -3.8044767 -3.8044638 -3.8044638 -3.8044584 -3.8044584 -3.8044518 -3.8044518 -3.8044490 -3.8044490 -3.8044466 -3.8044466 -3.8044439 -3.8044439 -3.8044287 -3.8044287 -3.7062425 -3.7062424 -3.7060844 -3.7060843 -3.7059630 -3.7059630 -3.7059404 -3.7059403 -3.7052194 -3.7052194 -3.7050969 -3.7050968 -3.7050950 -3.7050950 -3.7049318 -3.7049317 -3.5868075 -3.5868075 -3.5867865 -3.5867865 -3.5867718 -3.5867718 -3.5867517 -3.5867517 -3.5867203 -3.5867203 -3.5867104 -3.5867104 -3.5867079 -3.5867079 -3.5867046 -3.5867046 -3.5827064 -3.5827064 -3.5826918 -3.5826918 -3.5826891 -3.5826891 -3.5826570 -3.5826570 -3.5826419 -3.5826419 -3.5826340 -3.5826340 -3.5826326 -3.5826326 -3.5826308 -3.5826308 -3.5815421 -3.5815421 -3.5815337 -3.5815337 -3.5815231 -3.5815231 -3.5815210 -3.5815210 -3.5814986 -3.5814986 -3.5814868 -3.5814868 -3.5814847 -3.5814847 -3.5814790 -3.5814790 -3.5739756 -3.5739756 -3.5739635 -3.5739635 -3.5739592 -3.5739592 -3.5739543 -3.5739543 -3.5739505 -3.5739505 -3.5739474 -3.5739474 -3.5739413 -3.5739413 -3.5739202 -3.5739202 -2.8440767 -2.8440767 -2.8440206 -2.8440206 -2.8439885 -2.8439885 -2.8439291 -2.8439291 -2.8414978 -2.8414978 -2.8414555 -2.8414555 -2.8414465 -2.8414465 -2.8414353 -2.8414353 -2.8387100 -2.8387099 -2.8386494 -2.8386494 -2.8386148 -2.8386148 -2.8386014 -2.8386014 -2.8383615 -2.8383614 -2.8383507 -2.8383507 -2.8383176 -2.8383175 -2.8383034 -2.8383034 -1.9415855 -1.9415855 -1.9413324 -1.9413324 -1.9409136 -1.9409136 -1.9405435 -1.9405435 -1.9377505 -1.9377505 -1.9373901 -1.9373901 -1.9370256 -1.9370256 -1.9368994 -1.9368994 -1.9367817 -1.9367817 -1.9367681 -1.9367681 -1.9367075 -1.9367075 -1.9365752 -1.9365752 -1.9358717 -1.9358717 -1.9358685 -1.9358685 -1.9358657 -1.9358657 -1.9358642 -1.9358642 -0.8936234 -0.8936234 -0.8928250 -0.8928250 -0.8917159 -0.8917159 -0.8909513 -0.8909513 -0.8347697 -0.8347697 -0.8347667 -0.8347667 -0.8346665 -0.8346665 -0.8346651 -0.8346651 -0.8044204 -0.8044204 -0.8044050 -0.8044050 -0.8043635 -0.8043635 -0.8043213 -0.8043213 -0.7981010 -0.7981010 -0.7980705 -0.7980705 -0.7980567 -0.7980567 -0.7980433 -0.7980433 -0.7487168 -0.7487168 -0.7477085 -0.7477085 -0.7434979 -0.7434979 -0.7423186 -0.7423186 -0.7423120 -0.7423120 -0.7403298 -0.7403298 -0.7403118 -0.7403117 -0.7360581 -0.7360581 -0.7259951 -0.7259951 -0.7245928 -0.7245928 -0.7245803 -0.7245803 -0.7238142 -0.7238142 -0.7225077 -0.7225077 -0.7224669 -0.7224669 -0.7207741 -0.7207741 -0.7205635 -0.7205635 -0.6760850 -0.6760850 -0.6760804 -0.6760804 -0.6743454 -0.6743454 -0.6742920 -0.6742920 -0.6640008 -0.6640008 -0.6636393 -0.6636393 -0.6628793 -0.6628793 -0.6615417 -0.6615417 -0.6594317 -0.6594317 -0.6589925 -0.6589925 -0.6573405 -0.6573405 -0.6569186 -0.6569186 -0.6552326 -0.6552326 -0.6551352 -0.6551352 -0.6546183 -0.6546183 -0.6544661 -0.6544661 -0.6110514 -0.6110514 -0.6110481 -0.6110481 -0.6109163 -0.6109163 -0.6109139 -0.6109139 -0.5946731 -0.5946731 -0.5945426 -0.5945426 -0.5940238 -0.5940238 -0.5936226 -0.5936226 -0.5924823 -0.5924823 -0.5917523 -0.5917523 -0.5916124 -0.5916124 -0.5902602 -0.5902602 -0.5852591 -0.5852591 -0.5847233 -0.5847233 -0.5845044 -0.5845044 -0.5835807 -0.5835807 -0.5823645 -0.5823645 -0.5814369 -0.5814369 -0.5796355 -0.5796355 -0.5786341 -0.5786341 -0.5780000 -0.5780000 -0.5774488 -0.5774488 -0.5759081 -0.5759081 -0.5751561 -0.5751561 -0.5725186 -0.5725186 -0.5724430 -0.5724430 -0.5716962 -0.5716962 -0.5716001 -0.5716001 -0.5646741 -0.5646741 -0.5593536 -0.5593536 -0.5573903 -0.5573903 -0.5572764 -0.5572764 -0.0346076 -0.0346076 -0.0345986 -0.0345986 -0.0345982 -0.0345982 -0.0345756 -0.0345756 -0.0313202 -0.0313202 -0.0313098 -0.0313098 -0.0312990 -0.0312990 -0.0312979 -0.0312979 0.0589391 0.0589391 0.0589468 0.0589468 0.0603137 0.0603137 0.0603153 0.0603153 0.1326892 0.1326892 0.1326905 0.1326905 0.1329552 0.1329552 0.1329729 0.1329729 0.1462097 0.1462097 0.1462690 0.1462690 0.1464306 0.1464306 0.1464865 0.1464865 0.1579819 0.1579819 0.1583020 0.1583020 0.1600746 0.1600746 0.1621918 0.1621918 0.1725501 0.1725501 0.1727972 0.1727972 0.1734249 0.1734249 0.1739068 0.1739068 0.1748354 0.1748355 0.1755217 0.1755217 0.1757940 0.1757940 0.1758272 0.1758272 0.2055880 0.2055880 0.2059065 0.2059065 0.2064640 0.2064640 0.2069568 0.2069568 0.2285070 0.2285070 0.2366061 0.2366061 0.2455106 0.2455106 0.2490471 0.2490471 0.2603236 0.2603236 0.2607641 0.2607641 0.2628704 0.2628704 0.2650153 0.2650154 0.2730976 0.2730976 0.2733872 0.2733872 0.2740545 0.2740545 0.2743266 0.2743266 0.3098327 0.3098327 0.3101644 0.3101644 0.3169316 0.3169316 0.3180871 0.3180871 0.3312843 0.3312843 0.3317387 0.3317387 0.3333530 0.3333530 0.3338522 0.3338522 0.3338771 0.3338771 0.3344286 0.3344287 0.3357331 0.3357331 0.3369843 0.3369843 0.3387964 0.3387964 0.3394517 0.3394517 0.3401326 0.3401326 0.3442266 0.3442266 0.3447737 0.3447737 0.3455756 0.3455756 0.3465365 0.3465365 0.3474714 0.3474714 0.3542181 0.3542181 0.3583263 0.3583263 0.3586583 0.3586583 0.3615500 0.3615500 0.3626493 0.3626493 0.3691028 0.3691028 0.3719810 0.3719810 0.3723805 0.3723805 0.3734398 0.3734398 0.3756756 0.3756756 0.3779394 0.3779394 0.3799327 0.3799327 0.3807497 0.3807497 0.3842413 0.3842413 0.3846910 0.3846910 0.3906130 0.3906130 0.3920695 0.3920695 0.3925356 0.3925356 0.3946973 0.3946973 0.3949706 0.3949706 0.3969575 0.3969575 0.3970362 0.3970362 0.3989515 0.3989515 0.3999151 0.3999151 0.4001410 0.4001411 0.4009937 0.4009937 0.4021319 0.4021319 0.4037347 0.4037347 0.4081584 0.4081584 0.4083345 0.4083345 0.4147610 0.4147610 0.4148741 0.4148741 0.4707134 0.4707134 0.4771143 0.4771143 0.4848048 0.4848048 0.4885539 0.4885539 0.4903325 0.4903325 0.4939258 0.4939258 0.4985191 0.4985191 0.5006997 0.5006997 0.5085507 0.5085507 0.5094169 0.5094169 0.5125420 0.5125420 0.5159840 0.5159840 0.5613776 0.5613776 0.5619978 0.5619978 0.5625910 0.5625910 0.5627816 0.5627816 0.5922730 0.5922730 0.5929354 0.5929354 0.5934609 0.5934609 0.5935273 0.5935273 0.6645361 0.6645361 0.6645816 0.6645816 0.6653188 0.6653188 0.6653401 0.6653401 0.6900484 0.6900484 0.6951943 0.6951943 0.6982263 0.6982263 0.6985276 0.6985276 0.7647694 0.7647694 0.7683228 0.7683228 0.7720465 0.7720465 0.7779816 0.7779816 0.7839758 0.7839758 0.7864772 0.7864772 0.7918230 0.7918230 0.7945421 0.7945421 0.7949972 0.7949972 0.7972055 0.7972055 0.8014902 0.8014902 0.8155715 0.8155715 0.8408030 0.8408030 0.8408532 0.8408532 0.8563040 0.8563040 0.8563808 0.8563808 0.8810610 0.8810610 0.8811529 0.8811529 0.8843718 0.8843718 0.8968499 0.8968500 0.9021296 0.9021296 0.9029171 0.9029171 0.9042187 0.9042187 0.9127311 0.9127311 0.9202573 0.9202573 0.9229123 0.9229123 0.9404444 0.9404444 0.9583025 0.9583025 0.9673980 0.9673981 0.9675711 0.9675711 0.9676329 0.9676329 0.9677838 0.9677838 0.9732411 0.9732411 0.9734715 0.9734715 0.9739567 0.9739567 0.9744128 0.9744128 0.9852826 0.9852826 1.0017094 1.0017094 1.0031893 1.0031893 1.0045654 1.0045654 1.0059154 1.0059154 1.0064991 1.0064991 1.0159051 1.0159051 1.0160254 1.0160254 1.0173407 1.0173407 1.0182415 1.0182415 1.0221742 1.0221742 1.0223472 1.0223472 1.0225881 1.0225881 1.0226538 1.0226538 1.0277263 1.0277263 1.0307242 1.0307242 1.0324189 1.0324189 1.0401026 1.0401026 1.0473282 1.0473282 1.0535709 1.0535709 1.0563147 1.0563147 1.0564881 1.0564881 1.0772434 1.0772434 1.0779070 1.0779070 1.0920999 1.0920999 1.1004643 1.1004643 1.1098836 1.1098836 1.1155692 1.1155692 1.1228950 1.1228950 1.1257713 1.1257713 1.1420460 1.1420460 1.1461003 1.1461003 1.1462476 1.1462476 1.1488799 1.1488799 1.1496307 1.1496307 1.1523895 1.1523895 1.1598408 1.1598408 1.1717189 1.1717189 1.1722185 1.1722185 1.1742972 1.1742972 1.1747566 1.1747566 1.1757903 1.1757903 1.1768094 1.1768094 1.1768473 1.1768473 1.1777532 1.1777532 1.1787443 1.1787443 1.1789250 1.1789250 1.1806571 1.1806571 1.1890446 1.1890446 1.1893708 1.1893708 1.1900388 1.1900388 1.1927852 1.1927852 1.1931390 1.1931390 1.1934370 1.1934370 1.1938563 1.1938563 1.1948870 1.1948870 1.2014061 1.2014061 1.2083369 1.2083369 1.2134918 1.2134918 1.2163821 1.2163821 1.2440760 1.2440760 1.2449893 1.2449893 1.2768952 1.2768952 1.2790540 1.2790540 1.2817477 1.2817477 1.2853845 1.2853845 1.2873732 1.2873732 1.2956679 1.2956679 1.2985897 1.2985897 1.3107148 1.3107148 1.3244633 1.3244633 1.3273759 1.3273759 1.3351802 1.3351802 1.3384868 1.3384868 1.3408078 1.3408078 1.3417539 1.3417539 1.3446840 1.3446840 1.3592590 1.3592590 1.3603445 1.3603445 1.3905576 1.3905576 1.4082214 1.4082214 1.4082344 1.4082344 1.4083780 1.4083780 1.4083950 1.4083950 1.4221999 1.4221999 1.4222952 1.4222952 1.4401043 1.4401043 1.4426327 1.4426327 1.4603813 1.4603813 1.4656070 1.4656070 1.4665592 1.4665592 1.4699827 1.4699827 1.4713430 1.4713430 1.4721222 1.4721222 1.4825744 1.4825744 1.4877695 1.4877695 1.4938592 1.4938592 1.4948272 1.4948272 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231523 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.042214.0399 1.0272 1.0271 1.0246 0.6742 1.2468 0.7313 1.2691 1.2692 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0304 -6.1764 5.8420 -3.1103 0.2187 -0.3598 14.0001 -3.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1372 0.1939 0.1319 0.2140 4.8235 0.4221 0.0397 0.2516 QXX QXY QYY QZZ UP TO R :VZZ001: -2.37218 -0.00191 -2.38600 4.75819 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.231523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.042214.0399 1.0272 1.0271 1.0246 0.6742 1.2468 0.7313 1.2691 1.2692 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0305 -6.1762 5.8419 -3.1103 0.2183 -0.3603 14.0001 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1371 0.1934 0.1320 0.2142 4.8239 0.4220 0.0398 0.2513 QXX QXY QYY QZZ UP TO R :VZZ002: -2.37532 0.00196 -2.38318 4.75850 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537829 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9188 -1.9327 5.2499 -0.6199 0.0108 -0.4257 0.0016 -0.5719 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0332 0.2953 0.1581 0.2979 0.1498 0.2812 0.0126 0.2832 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20268 3.28171 3.18493 -6.38761 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538062 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9186 -1.9325 5.2501 -0.6196 0.0109 -0.4232 0.0016 -0.5713 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0332 0.2970 0.1579 0.2970 0.1502 0.2818 0.0126 0.2828 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18508 3.31053 3.21217 -6.39725 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537853 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9187 -1.9327 5.2500 -0.6199 0.0107 -0.4284 0.0016 -0.5727 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0333 0.2950 0.1581 0.2978 0.1499 0.2812 0.0126 0.2833 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20512 -3.28063 3.18332 -6.38844 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538136 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9186 -1.9326 5.2501 -0.6196 0.0109 -0.4234 0.0017 -0.5696 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0332 0.2969 0.1580 0.2974 0.1502 0.2821 0.0126 0.2828 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18713 -3.31010 3.21022 -6.39734 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568900 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6688 -0.7116 0.1857 -0.1212 0.0029 -1.1370 0.0007 -1.5438 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0285 0.2213 3.6673 0.2594 0.0111 0.3832 0.0027 0.3948 QXX QXY QYY QZZ UP TO R :VZZ007: -3.81008 0.07766 -3.80959 7.61967 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568985 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6688 -0.7114 0.1824 -0.1232 0.0029 -1.1372 0.0007 -1.5429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0285 0.2208 3.6708 0.2593 0.0111 0.3831 0.0027 0.3946 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82962 0.04531 -3.83763 7.66726 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568899 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6688 -0.7116 0.1819 -0.1233 0.0029 -1.1380 0.0007 -1.5445 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0285 0.2213 3.6712 0.2593 0.0111 0.3832 0.0027 0.3947 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80814 -0.04709 -3.81033 7.61847 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568962 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6688 -0.7114 0.1845 -0.1218 0.0029 -1.1394 0.0007 -1.5432 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0285 0.2222 3.6687 0.2597 0.0111 0.3833 0.0027 0.3948 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82909 -0.07859 -3.83748 7.66657 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697035 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9510 0.0380 0.0097 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6573 -0.8116 0.2108 -0.1770 0.0063 -1.6619 0.0018 -2.2117 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0371 0.2605 3.7403 0.2734 0.0318 0.4211 0.0080 0.3917 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12928 -8.35787 3.12878 -6.25805 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697043 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9510 0.0380 0.0097 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6573 -0.8117 0.2101 -0.1776 0.0063 -1.6630 0.0018 -2.2092 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0372 0.2607 3.7410 0.2736 0.0318 0.4212 0.0079 0.3919 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12907 -8.35834 3.12845 -6.25752 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 599.996852 :SUM : SUM OF EIGENVALUES = -766.015274166 :XSUM : SUM OF EIGENVALUES = -766.602076090 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1286301732 Phidc= 93.8301797666 Eimp-TrlogGimp= -42.9334679217 Tr(Sigma*G)/2-Phidc= -50.7015495934 = 17.5251766413 sum_i Sigma_oo(i)*n(i)/2= 43.3708769899 *n/2= 44.0855355146 :EORB -29.811963907 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.950881891 0.000000000 0.000000000 23.950881891 :1S 001: 1S -5586.651356879 Ry :2S 001: 2S -975.842861684 Ry :2PP001: 2P* -934.623347673 Ry :2P 001: 2P -814.978671482 Ry :3S 001: 3S -227.562206963 Ry :3PP001: 3P* -209.124536647 Ry :3P 001: 3P -182.925098625 Ry :3DD001: 3D* -152.196868457 Ry :3D 001: 3D -146.536150862 Ry :4S 001: 4S -47.857679255 Ry :4PP001: 4P* -40.081488274 Ry :4P 001: 4P -33.885017524 Ry :4DD001: 4D* -21.153490171 Ry :4D 001: 4D -20.003336600 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.113595968 0.000000000 0.000000000 -24.113595968 :1S 002: 1S -5586.651373876 Ry :2S 002: 2S -975.842879578 Ry :2PP002: 2P* -934.623365376 Ry :2P 002: 2P -814.978689306 Ry :3S 002: 3S -227.562225035 Ry :3PP002: 3P* -209.124554773 Ry :3P 002: 3P -182.925116577 Ry :3DD002: 3D* -152.196886641 Ry :3D 002: 3D -146.536169018 Ry :4S 002: 4S -47.857691580 Ry :4PP002: 4P* -40.081500486 Ry :4P 002: 4P -33.885028791 Ry :4DD002: 4D* -21.153501181 Ry :4D 002: 4D -20.003347317 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.499171649 0.000000000 0.000000000 94.499171649 :1S 003: 1S -1169.832098590 Ry :2S 003: 2S -157.442735952 Ry :2PP003: 2P* -143.181002356 Ry :2P 003: 2P -138.152992050 Ry :3S 003: 3S -23.441583279 Ry :3PP003: 3P* -18.262804641 Ry :3P 003: 3P -17.492041164 Ry :3DD003: 3D* -8.405197706 Ry :3D 003: 3D -8.270703454 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.787363606 0.000000000 0.000000000 86.787363606 :1S 004: 1S -1169.831817697 Ry :2S 004: 2S -157.442439344 Ry :2PP004: 2P* -143.180707215 Ry :2P 004: 2P -138.152696621 Ry :3S 004: 3S -23.441283800 Ry :3PP004: 3P* -18.262504995 Ry :3P 004: 3P -17.491741340 Ry :3DD004: 3D* -8.404896740 Ry :3D 004: 3D -8.270402424 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.703008084 0.000000000 0.000000000 94.703008084 :1S 005: 1S -1169.832099709 Ry :2S 005: 2S -157.442736986 Ry :2PP005: 2P* -143.181003389 Ry :2P 005: 2P -138.152993084 Ry :3S 005: 3S -23.441584657 Ry :3PP005: 3P* -18.262806016 Ry :3P 005: 3P -17.492042550 Ry :3DD005: 3D* -8.405199064 Ry :3D 005: 3D -8.270704816 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.667951970 0.000000000 0.000000000 86.667951970 :1S 006: 1S -1169.831819185 Ry :2S 006: 2S -157.442441339 Ry :2PP006: 2P* -143.180709116 Ry :2P 006: 2P -138.152698537 Ry :3S 006: 3S -23.441286851 Ry :3PP006: 3P* -18.262508037 Ry :3P 006: 3P -17.491744409 Ry :3DD006: 3D* -8.404899775 Ry :3D 006: 3D -8.270405469 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.761586412 0.000000000 0.000000000 265.761586412 :1S 007: 1S -36.591511433 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586711045 0.000000000 0.000000000 266.586711045 :1S 008: 1S -36.591307831 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786534762 0.000000000 0.000000000 265.786534762 :1S 009: 1S -36.591527399 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.569757349 0.000000000 0.000000000 266.569757349 :1S 010: 1S -36.591319084 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643889209 -180.050065317 -180.061731023 -1.804802474 :1S 011: 1S -36.638237380 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.633822502 -180.055207001 -180.042344224 1.805624637 :1S 012: 1S -36.638237701 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.732732 0.000000 5496469.110319 5504166.843050 :RTO002: 2 7697.725176 0.000000 5496469.115408 5504166.840584 :RTO003: 3 163.937957 0.000000 72195.838597 72359.776555 :RTO004: 4 163.918180 0.000000 72195.839390 72359.757570 :RTO005: 5 163.937714 0.000000 72195.838585 72359.776299 :RTO006: 6 163.917863 0.000000 72195.839335 72359.757198 :RTO007: 7 15.118768 0.000000 304.084544 319.203311 :RTO008: 8 15.117652 0.000000 304.084640 319.202292 :RTO009: 9 15.118737 0.000000 304.084551 319.203288 :RTO010: 10 15.117396 0.000000 304.084636 319.202033 :RTO011: 11 14.964824 0.000000 304.065512 319.030336 :RTO012: 12 14.964822 0.000000 304.065513 319.030335 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2813830 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2315090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2315091 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376562 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378895 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376803 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379634 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688995 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689852 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688988 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689616 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970347 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.99381 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2712050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376551 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378830 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376571 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378856 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688780 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689615 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689552 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970877 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970875 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015470 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000085 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000104 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000136 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000594 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000197 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000275 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000324 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000216 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000720 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000661 :DIS : CHARGE DISTANCE ( 0.0015583 for atom 1 spin 1) 0.0002553 :BIG check (qbig,qrms,qtot) 0.519D-03 0.416D-03 0.255D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 28 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 2.474E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 7.444E-04 % Step History 1 5.3171E-02 4.6113E+00 3.1154E-01 1.0000E+00 2 4.0421E-02 8.7881E-01 5.8412E-02 1.0000E+00 3 3.6935E-02 6.3719E-01 7.2195E-02 1.0000E+00 4 4.2624E-02 8.2296E-01 1.1742E-01 1.0000E+00 5 5.0254E-02 1.7028E+00 1.2870E-01 1.0000E+00 6 4.0099E-02 2.4074E-01 6.7333E-02 1.0000E+00 7 4.3135E-02 3.5317E+00 2.7059E-01 1.0000E+00 8 3.3287E-02 3.5317E+00 7.4753E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 20 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -1.447826E-05 5.191801E-04 4.320944E-05 7.723507E+00 7.724067E+00 0.000000E+00 2 -1.447826E-05 -5.191801E-04 1.254999E-04 2.149642E-01 2.143061E-01 0.000000E+00 3 -2.430167E-04 0.000000E+00 -6.116119E-04 5.032582E-02 5.022213E-02 0.000000E+00 4 7.097195E-05 0.000000E+00 2.724153E-04 5.512739E-03 5.503210E-03 0.000000E+00 5 3.246266E-05 0.000000E+00 2.478416E-04 3.666318E-03 3.711886E-03 0.000000E+00 6 2.024018E-05 7.413533E-06 1.158954E-04 1.296864E-03 1.309997E-03 0.000000E+00 7 2.024018E-05 -7.413533E-06 -3.641832E-04 1.813152E-04 1.882371E-04 0.000000E+00 8 1.587834E-05 0.000000E+00 5.875353E-05 5.455641E-04 5.790841E-04 0.000000E+00 :INFO : / 0.173D+03 0.318D+05 :INFO : Ratio Explained 1.751E-06 Expected diagonalization 2.0830E+00 2.5000E-04 :INFO : Singular value 7.724E+00 Weight 1.000E+00 Projections -2.164E-03 -3.214E-03 :INFO : Singular value 2.143E-01 Weight 1.000E+00 Projections -7.020E-04 1.018E-03 :INFO : Singular value 5.022E-02 Weight 1.000E+00 Projections -1.175E-03 2.120E-03 :INFO : Singular value 5.503E-03 Weight 9.979E-01 Projections 2.023E-03 1.464E-03 :INFO : Singular value 3.712E-03 Weight 9.955E-01 Projections 1.066E-03 -1.973E-04 :INFO : Singular value 1.310E-03 Weight 9.649E-01 Projections 2.310E-03 7.858E-04 :INFO : Singular value 5.792E-04 Weight 8.430E-01 Projections 7.120E-03 -6.999E-03 :INFO : Singular value 1.882E-04 Weight 3.617E-01 Projections 4.389E-04 5.967E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 177.07 1.996E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 18.12 1.136E+02 :INFOA : Angle MSEC to MSR1 Cauchy -0.94 :INFO : Bounds 0.224D-01 0.200D+00 0.600D+01 0.224D-01 :DIRM : MEMORY 8/8 RESCALE 3.46 RED 2.552 PRED 0.075 NEXT 0.025 COND 7.71E-01 :INFOA : Angle MSEC to MSR1 Full 86.91 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.671E-06 |PRATT|= 6.383E-03 ANGLE= 109.0 DEGREES :DIRQ : |MSR1|= 9.197E-06 |PRATT|= 6.294E-03 ANGLE= 90.9 DEGREES :DIR : |MSR1|= 1.032E-05 |PRATT|= 8.964E-03 ANGLE= 96.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.022 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711864 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335510 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378831 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376593 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378850 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689620 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689550 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970881 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27931717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.793 0.000 0.000 -6.793 partial forces :FOR002: 2.ATOM 6.847 0.000 0.000 6.847 partial forces :FOR003: 3.ATOM 2.846 0.000 0.000 2.846 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.830 0.000 0.000 2.830 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.180 0.000 0.000 -83.180 partial forces :FOR008: 8.ATOM 83.828 0.000 0.000 -83.828 partial forces :FOR009: 9.ATOM 83.207 0.000 0.000 -83.207 partial forces :FOR010: 10.ATOM 83.804 0.000 0.000 -83.804 partial forces :FOR011: 11.ATOM 84.666 59.866 59.864 0.830 partial forces :FOR012: 12.ATOM 84.654 59.856 59.858 -0.825 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.793 partial forces :FCA002: 2.ATOM 0.000 0.000 6.847 partial forces :FCA003: 3.ATOM 0.000 0.000 2.846 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.830 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.180 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.828 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.207 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.804 partial forces :FCA011: 11.ATOM 59.866 59.864 0.830 partial forces :FCA012: 12.ATOM 59.856 59.858 -0.825 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.792651696 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.847065540 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.846061446 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.533011427 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.830046280 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547835700 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.179945475 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828269367 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207297246 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.804096366 partial forces :FGL011: 11.ATOM 59.866285880 59.863555875 0.830368057 partial forces :FGL012: 12.ATOM 59.855567991 59.857718350 -0.824568891 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE110:110. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53393 *10**21 V / m**2 V20 TOT/SRF= 3.92650 -0.07047 V22 TOT/SRF= 0.00826 0.00004 V22M TOT/SRF= -0.00195 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25870 -0.00195 0.00000 -2.25847 0.00000 0.00000 -0.00195 -2.27523 0.00000 0.00000 -2.27545 0.00000 0.00000 0.00000 4.53393 0.00000 0.00000 4.53393 MAIN DIRECTIONS OF THE EFG 1.0000 0.1163 0.0000 -0.1163 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00374 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52391 *10**21 V / m**2 V20 TOT/SRF= 3.91782 -0.07049 V22 TOT/SRF= 0.00264 0.00002 V22M TOT/SRF= 0.00197 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25931 0.00197 0.00000 -2.25866 0.00000 0.00000 0.00197 -2.26460 0.00000 0.00000 -2.26525 0.00000 0.00000 0.00000 4.52391 0.00000 0.00000 4.52391 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3309 0.0000 0.3309 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.3 :ETA002: ASYMM. ETA = 0.00146 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00863 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21607 3.30285 0.00000 6.51031 0.00000 0.00000 3.30285 3.19881 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97069 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54376 *10**21 V / m**2 V20 TOT/SRF= -5.56356 -0.03583 V22 TOT/SRF= -0.01321 -0.00009 V22M TOT/SRF= 3.33161 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19891 3.33161 0.00000 -0.11952 0.00000 0.00000 3.33161 3.22534 0.00000 0.00000 6.54376 0.00000 0.00000 0.00000 -6.42425 0.00000 0.00000 -6.42425 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50918 *10**21 V / m**2 V20 TOT/SRF= -5.55574 -0.03580 V22 TOT/SRF= 0.01136 0.00009 V22M TOT/SRF= -3.30155 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21897 -3.30155 0.00000 6.50918 0.00000 0.00000 -3.30155 3.19625 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41522 0.00000 0.00000 -6.41522 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01210 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20032 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22453 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42486 0.00000 0.00000 -6.42486 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24791 *10**21 V / m**2 V20 TOT/SRF= 7.14290 0.51744 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12413 0.07796 0.00000 -4.20192 0.00000 0.00000 0.07796 -4.12378 0.00000 0.00000 -4.04600 0.00000 0.00000 0.00000 8.24791 0.00000 0.00000 8.24791 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29612 *10**21 V / m**2 V20 TOT/SRF= 7.18465 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04571 0.00000 -4.10218 0.00000 0.00000 0.04571 -4.15201 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29612 0.00000 0.00000 8.29612 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24717 *10**21 V / m**2 V20 TOT/SRF= 7.14226 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12224 -0.04748 0.00000 -4.07608 0.00000 0.00000 -0.04748 -4.12493 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24717 0.00000 0.00000 8.24717 MAIN DIRECTIONS OF THE EFG 1.0000 0.9720 0.0000 -0.9720 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29500 *10**21 V / m**2 V20 TOT/SRF= 7.18368 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14351 -0.07894 0.00000 -4.06846 0.00000 0.00000 -0.07894 -4.15149 0.00000 0.00000 -4.22654 0.00000 0.00000 0.00000 8.29500 0.00000 0.00000 8.29500 MAIN DIRECTIONS OF THE EFG 1.0000 0.9507 0.0000 -0.9507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75663 *10**21 V / m**2 V20 TOT/SRF= -5.94861 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32216 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43456 -9.32216 -0.07626 12.75663 0.00000 0.00000 -9.32216 3.43430 -0.11411 0.00000 -5.86960 0.00000 -0.07626 -0.11411 -6.86886 0.00000 0.00000 -6.88703 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75675 *10**21 V / m**2 V20 TOT/SRF= -5.94805 -0.47971 V22 TOT/SRF= 0.00043 -0.00000 V22M TOT/SRF= -9.32260 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43454 -9.32260 0.07428 12.75675 0.00000 0.00000 -9.32260 3.43368 0.11664 0.00000 -5.87023 0.00000 0.07428 0.11664 -6.86821 0.00000 0.00000 -6.88652 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.742884247 0.000000000 0.000000000 -30.742884247 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.963003022 0.000000000 0.000000000 30.963003022 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.661286964 0.000000000 0.000000000 -91.661286964 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.255512837 0.000000000 0.000000000 -84.255512837 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.876014127 0.000000000 0.000000000 -91.876014127 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.132496415 0.000000000 0.000000000 -84.132496415 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.941945218 0.000000000 0.000000000 -348.941945218 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.414294584 0.000000000 0.000000000 -350.414294584 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.993438166 0.000000000 0.000000000 -348.993438166 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.373853530 0.000000000 0.000000000 -350.373853530 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.310771708 239.917189916 239.926235937 2.634974295 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.287521683 239.910699644 239.899904278 -2.629542420 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254491E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254491E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254489E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254489E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534002E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534002E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540117E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540117E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534055E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534055E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540041E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540041E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234606E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234606E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212410E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212410E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234908E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234908E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212443E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212443E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444526E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444526E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444510E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444510E-02 :DEN : DENSITY INTEGRAL = -154607.59310157 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 144 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 156 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 139 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 171 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 160 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 175 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 197 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 198 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 188 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984498 -6.2984471 -6.2984469 -6.2984445 -6.2981487 :EIG00006: -6.2981486 -6.2981472 -6.2981471 -3.6852829 -3.6852710 :EIG00011: -3.6852693 -3.6852642 -3.6852553 -3.6852539 -3.6852369 :EIG00016: -3.6852337 -3.6851896 -3.6851870 -3.6851864 -3.6851836 :EIG00021: -3.6851757 -3.6851709 -3.6851691 -3.6851683 -3.6851262 :EIG00026: -3.6850910 -3.6850749 -3.6850730 -3.6850664 -3.6850500 :EIG00031: -3.6850492 -3.6850341 -3.6784807 -3.6784754 -3.6784723 :EIG00036: -3.6784611 -3.6784363 -3.6784279 -3.6784268 -3.6784246 :EIG00041: -3.6771353 -3.6771227 -3.6771182 -3.6771151 -3.6771133 :EIG00046: -3.6771081 -3.6771043 -3.6771023 -3.6771010 -3.6770993 :EIG00051: -3.6770956 -3.6770938 -3.6770869 -3.6770809 -3.6770780 :EIG00056: -3.6770767 -3.6681549 -3.6681541 -3.6681519 -3.6681449 :EIG00061: -3.6681424 -3.6681292 -3.6681102 -3.6680889 -3.1244004 :EIG00066: -3.1243967 -3.1243957 -3.1243903 -3.1243754 -3.1243709 :EIG00071: -3.1243648 -3.1243588 -3.1230667 -3.1230646 -3.1230368 :EIG00076: -3.1230356 -3.1230257 -3.1230186 -3.1230185 -3.1230081 :EIG00081: -3.1184699 -3.1184430 -3.1184368 -3.1184034 -3.1183790 :EIG00086: -3.1183788 -3.1183612 -3.1183611 -1.9415854 -1.9413334 :EIG00091: -1.9409165 -1.9405484 -1.9377506 -1.9373918 -1.9370278 :EIG00096: -1.9369003 -1.9367816 -1.9367682 -1.9367087 -1.9365785 :EIG00101: -1.9358715 -1.9358683 -1.9358655 -1.9358640 -0.8931892 :EIG00106: -0.8923896 -0.8912752 -0.8905038 -0.8340962 -0.8340925 :EIG00111: -0.8339979 -0.8339950 -0.8016288 -0.8015883 -0.8015692 :EIG00116: -0.8014598 -0.8005854 -0.8005691 -0.8004662 -0.8004641 :EIG00121: -0.7471480 -0.7459532 -0.7415850 -0.7413388 -0.7413314 :EIG00126: -0.7392427 -0.7392414 -0.7339970 -0.7250811 -0.7229409 :EIG00131: -0.7229387 -0.7220328 -0.7205072 -0.7205062 -0.7196706 :EIG00136: -0.7195527 -0.6442099 -0.6442084 -0.6416860 -0.6416665 :EIG00141: -0.6372528 -0.6372151 -0.6322347 -0.6322203 -0.6277978 :EIG00146: -0.6277929 -0.6258211 -0.6258201 -0.6236677 -0.6236540 :EIG00151: -0.6223647 -0.6223209 -0.6200617 -0.6199442 -0.6176859 :EIG00156: -0.6174914 -0.6144555 -0.6142017 -0.6141062 -0.6119082 :EIG00161: -0.6090625 -0.6078731 -0.6042427 -0.6023627 -0.6017111 :EIG00166: -0.6014039 -0.6013438 -0.6011112 -0.6002948 -0.5980829 :EIG00171: -0.5979859 -0.5969845 -0.5964680 -0.5960799 -0.5960588 :EIG00176: -0.5947877 -0.5920158 -0.5919830 -0.5896719 -0.5896261 :EIG00181: -0.5799878 -0.5748090 -0.5740365 -0.5731638 -0.0333175 :EIG00186: -0.0333094 -0.0333081 -0.0332816 -0.0286486 -0.0286360 :EIG00191: -0.0286273 -0.0286224 0.0583949 0.0584020 0.0597148 :EIG00196: 0.0597152 0.1404239 0.1404431 0.1413009 0.1413650 :EIG00201: 0.1431650 0.1432198 0.1442015 0.1442121 0.1613222 :EIG00206: 0.1617592 0.1638463 0.1663408 0.1693383 0.1693399 :EIG00211: 0.1726998 0.1727002 0.1871954 0.1873958 0.1879497 :EIG00216: 0.1885499 0.1917641 0.1921149 0.1926132 0.1929908 :EIG00221: 0.2249205 0.2340683 0.2448107 0.2496250 0.2687173 :EIG00226: 0.2687949 0.2692717 0.2693066 0.2697301 0.2701787 :EIG00231: 0.2706982 0.2724185 0.3100159 0.3103162 0.3173823 :EIG00236: 0.3184654 0.3318087 0.3318607 0.3333538 0.3341430 :EIG00241: 0.3355972 0.3356914 0.3365068 0.3378082 0.3378872 :EIG00246: 0.3385359 0.3394145 0.3436094 0.3445682 0.3461156 :EIG00251: 0.3468748 0.3474538 0.3539492 0.3600964 0.3602225 :EIG00256: 0.3630718 0.3643177 0.3685907 0.3718428 0.3723162 :EIG00261: 0.3734608 0.3756356 0.3794728 0.3814640 0.3816042 :EIG00266: 0.3844518 0.3861478 0.3906827 0.3927515 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977653 0.3989681 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021461 0.4027113 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148154 0.4812161 :EIG00286: 0.4812511 0.4874232 0.4876068 0.4960374 0.4962350 :EIG00291: 0.5010857 0.5012835 0.5017583 0.5017737 0.5021711 :EIG00296: 0.5022395 0.5774047 0.5776981 0.5780613 0.5784524 :EIG00301: 0.5792996 0.5801941 0.5803612 0.5805402 0.6606171 :EIG00306: 0.6606316 0.6614192 0.6615497 0.6855953 0.6904273 :EIG00311: 0.6931763 0.6933422 0.7647655 0.7679551 0.7720282 :EIG00316: 0.7778171 0.7834834 0.7836825 0.7874653 0.7901615 :EIG00321: 0.7908742 0.7971459 0.8000698 0.8155265 0.8407454 :EIG00326: 0.8407790 0.8561706 0.8562331 0.8808894 0.8809622 :EIG00331: 0.8843808 0.8969178 0.9019295 0.9027054 0.9042115 :EIG00336: 0.9127610 0.9202482 0.9229271 0.9404325 0.9582839 :EIG00341: 0.9674196 0.9675804 0.9675955 0.9677935 0.9693752 :EIG00346: 0.9695708 0.9700415 0.9705067 0.9852646 1.0017437 :EIG00351: 1.0031766 1.0046683 1.0060744 1.0065271 1.0159636 :EIG00356: 1.0165666 1.0170455 1.0170709 1.0220545 1.0222926 :EIG00361: 1.0223060 1.0223802 1.0275846 1.0306409 1.0321957 :EIG00366: 1.0398944 1.0470371 1.0534114 1.0561941 1.0563241 :EIG00371: 1.0772449 1.0778157 1.0921087 1.1004724 1.1099162 :EIG00376: 1.1156496 1.1237265 1.1249736 1.1419224 1.1463122 :EIG00381: 1.1463730 1.1486979 1.1494052 1.1519414 1.1596140 :EIG00386: 1.1716780 1.1722438 1.1742391 1.1750682 1.1755547 :EIG00391: 1.1766489 1.1769399 1.1776100 1.1785900 1.1788257 :EIG00396: 1.1806076 1.1892179 1.1894063 1.1900298 1.1929700 :EIG00401: 1.1930102 1.1933957 1.1937950 1.1946782 1.2014057 :EIG00406: 1.2080554 1.2136307 1.2160303 1.2441305 1.2448544 :EIG00411: 1.2769014 1.2790449 1.2817687 1.2853729 1.2874003 :EIG00416: 1.2956480 1.2985680 1.3107006 1.3244890 1.3274421 :EIG00421: 1.3351364 1.3385176 1.3407835 1.3417332 1.3446651 :EIG00426: 1.3592799 1.3603443 1.3905413 1.4081767 1.4082324 :EIG00431: 1.4083400 1.4083448 1.4231611 1.4232798 1.4416141 :EIG00436: 1.4432728 1.4617343 1.4654172 1.4661014 1.4715766 :EIG00441: 1.4720390 1.4734899 1.4875441 1.4931531 1.4951300 :EIG00446: 1.4979935 1.4997815 1.5147350 1.5293017 1.5357710 :EIG00451: 1.5384424 1.5442119 1.5583236 1.5607392 1.5622448 :EIG00456: 1.5630292 1.5632117 1.5677023 1.5692606 1.5699750 :EIG00461: 1.5726793 1.5732941 1.5751041 1.5752089 1.5948406 :EIG00466: 1.5969393 1.6148307 1.6198064 1.6238501 1.6362286 :EIG00471: 1.6505705 1.6509101 1.6606215 1.6711897 1.6771350 :EIG00476: 1.6826632 1.6831769 1.6860839 1.6877803 1.7015994 :EIG00481: 1.7133803 1.7190937 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745236 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515392 1.8568161 1.8579726 1.8690394 1.8794947 :EIG00501: 1.8950681 1.9016388 1.9023794 1.9076950 1.9112166 :EIG00506: 1.9114465 1.9257788 1.9407358 1.9440972 1.9470048 :EIG00511: 1.9487439 1.9499829 1.9606618 1.9617349 1.9725517 :EIG00516: 1.9787574 1.9801227 1.9824906 1.9866891 1.9964404 :EIG00521: 2.0051104 2.0113794 2.0120326 2.0122302 2.0187624 :EIG00526: 2.0189829 2.0231433 2.0277015 2.0297097 2.0308405 :EIG00531: 2.0336387 2.0361317 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442992 2.0476735 2.0506259 2.0555028 2.0589163 :EIG00541: 2.0606334 2.0697570 2.0775045 2.0783784 2.0852423 :EIG00546: 2.0868184 2.0899037 2.0931706 2.0973733 2.0993029 :EIG00551: 2.1021389 2.1032072 2.1035798 2.1106831 2.1111699 :EIG00556: 2.1148823 2.1155804 2.1164074 2.1165690 2.1265012 :EIG00561: 2.1276941 2.1292693 2.1299265 2.1414369 2.1426958 :EIG00566: 2.1448557 2.1486836 2.1554529 2.1646421 2.1708492 :EIG00571: 2.1737102 2.1817063 2.1956785 2.1972355 2.2056452 :EIG00576: 2.2271993 2.2536513 2.2556466 2.2621883 2.2649455 :EIG00581: 2.2652228 2.2715574 2.2730250 2.2765434 2.2785084 :EIG00586: 2.2786852 2.2797162 2.2951267 2.2960662 2.2981218 :EIG00591: 2.2982658 2.3056891 2.3073656 2.3120467 2.3130775 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322186 2.3348102 :EIG00601: 2.3431152 2.3484460 2.3493511 2.3508344 2.3570720 :EIG00606: 2.3577005 2.3592365 2.3614928 2.3617296 2.3631053 :EIG00611: 2.3684987 2.3732381 2.3798244 2.3812823 2.3886452 :EIG00616: 2.3923428 2.3996198 2.3997769 2.4005981 2.4025615 :EIG00621: 2.4066482 2.4125240 2.4135097 2.4152636 2.4171930 :EIG00626: 2.4186599 2.4233361 2.4234352 2.4367452 2.4367647 :EIG00631: 2.4403735 2.4419817 2.4460383 2.4468421 2.4599238 :EIG00636: 2.4629456 2.4638999 2.4642554 2.4729477 2.4754661 :EIG00641: 2.4770097 2.4796627 2.4816429 2.4861021 2.4889151 :EIG00646: 2.4889921 2.4957809 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984498 -6.2984498 -6.2984471 -6.2984471 -6.2984469 -6.2984469 -6.2984445 -6.2984445 -6.2981487 -6.2981487 -6.2981486 -6.2981486 -6.2981472 -6.2981472 -6.2981471 -6.2981471 -3.8134839 -3.8134839 -3.8134581 -3.8134581 -3.8134457 -3.8134457 -3.8134189 -3.8134189 -3.8134184 -3.8134184 -3.8134082 -3.8134082 -3.8134055 -3.8134055 -3.8134010 -3.8134010 -3.8133126 -3.8133126 -3.8133074 -3.8133074 -3.8132978 -3.8132978 -3.8132902 -3.8132902 -3.8132378 -3.8132378 -3.8132325 -3.8132325 -3.8132316 -3.8132316 -3.8132308 -3.8132308 -3.8044772 -3.8044772 -3.8044641 -3.8044640 -3.8044585 -3.8044585 -3.8044527 -3.8044527 -3.8044499 -3.8044499 -3.8044472 -3.8044472 -3.8044446 -3.8044446 -3.8044296 -3.8044296 -3.7062428 -3.7062428 -3.7060848 -3.7060847 -3.7059634 -3.7059634 -3.7059407 -3.7059407 -3.7052197 -3.7052197 -3.7050972 -3.7050972 -3.7050953 -3.7050953 -3.7049321 -3.7049321 -3.5868080 -3.5868080 -3.5867870 -3.5867870 -3.5867723 -3.5867723 -3.5867523 -3.5867523 -3.5867209 -3.5867209 -3.5867110 -3.5867110 -3.5867085 -3.5867085 -3.5867053 -3.5867053 -3.5827069 -3.5827069 -3.5826923 -3.5826923 -3.5826896 -3.5826896 -3.5826574 -3.5826574 -3.5826426 -3.5826426 -3.5826346 -3.5826346 -3.5826333 -3.5826333 -3.5826316 -3.5826316 -3.5815426 -3.5815426 -3.5815341 -3.5815341 -3.5815234 -3.5815234 -3.5815215 -3.5815215 -3.5814994 -3.5814994 -3.5814875 -3.5814875 -3.5814854 -3.5814854 -3.5814798 -3.5814798 -3.5739760 -3.5739760 -3.5739637 -3.5739637 -3.5739596 -3.5739596 -3.5739551 -3.5739551 -3.5739512 -3.5739512 -3.5739481 -3.5739481 -3.5739422 -3.5739422 -3.5739209 -3.5739209 -2.8440771 -2.8440771 -2.8440209 -2.8440209 -2.8439888 -2.8439888 -2.8439294 -2.8439294 -2.8414981 -2.8414981 -2.8414559 -2.8414559 -2.8414469 -2.8414469 -2.8414356 -2.8414356 -2.8387103 -2.8387103 -2.8386498 -2.8386497 -2.8386151 -2.8386151 -2.8386017 -2.8386017 -2.8383618 -2.8383618 -2.8383510 -2.8383510 -2.8383179 -2.8383179 -2.8383038 -2.8383037 -1.9415852 -1.9415852 -1.9413322 -1.9413322 -1.9409134 -1.9409134 -1.9405432 -1.9405432 -1.9377502 -1.9377502 -1.9373896 -1.9373896 -1.9370249 -1.9370249 -1.9368987 -1.9368987 -1.9367815 -1.9367815 -1.9367680 -1.9367680 -1.9367077 -1.9367077 -1.9365754 -1.9365754 -1.9358715 -1.9358715 -1.9358683 -1.9358683 -1.9358655 -1.9358655 -1.9358640 -1.9358640 -0.8936233 -0.8936233 -0.8928249 -0.8928249 -0.8917159 -0.8917159 -0.8909513 -0.8909513 -0.8347697 -0.8347697 -0.8347667 -0.8347667 -0.8346665 -0.8346665 -0.8346651 -0.8346650 -0.8044204 -0.8044204 -0.8044050 -0.8044050 -0.8043635 -0.8043635 -0.8043213 -0.8043213 -0.7981009 -0.7981009 -0.7980705 -0.7980705 -0.7980566 -0.7980566 -0.7980432 -0.7980432 -0.7487168 -0.7487168 -0.7477086 -0.7477086 -0.7434979 -0.7434979 -0.7423187 -0.7423187 -0.7423120 -0.7423120 -0.7403299 -0.7403299 -0.7403118 -0.7403118 -0.7360581 -0.7360581 -0.7259952 -0.7259952 -0.7245928 -0.7245928 -0.7245803 -0.7245803 -0.7238142 -0.7238142 -0.7225077 -0.7225077 -0.7224669 -0.7224669 -0.7207741 -0.7207741 -0.7205636 -0.7205636 -0.6760848 -0.6760848 -0.6760802 -0.6760802 -0.6743452 -0.6743452 -0.6742918 -0.6742918 -0.6640007 -0.6640007 -0.6636392 -0.6636392 -0.6628791 -0.6628791 -0.6615415 -0.6615415 -0.6594315 -0.6594315 -0.6589924 -0.6589924 -0.6573403 -0.6573403 -0.6569184 -0.6569184 -0.6552324 -0.6552324 -0.6551351 -0.6551351 -0.6546182 -0.6546182 -0.6544659 -0.6544659 -0.6110512 -0.6110512 -0.6110479 -0.6110479 -0.6109161 -0.6109161 -0.6109138 -0.6109138 -0.5946729 -0.5946728 -0.5945424 -0.5945424 -0.5940237 -0.5940237 -0.5936224 -0.5936224 -0.5924821 -0.5924821 -0.5917521 -0.5917521 -0.5916123 -0.5916123 -0.5902601 -0.5902601 -0.5852589 -0.5852589 -0.5847231 -0.5847231 -0.5845043 -0.5845043 -0.5835805 -0.5835805 -0.5823643 -0.5823643 -0.5814368 -0.5814368 -0.5796354 -0.5796354 -0.5786339 -0.5786339 -0.5779998 -0.5779998 -0.5774487 -0.5774487 -0.5759080 -0.5759080 -0.5751560 -0.5751560 -0.5725184 -0.5725184 -0.5724429 -0.5724429 -0.5716959 -0.5716959 -0.5716001 -0.5716001 -0.5646739 -0.5646739 -0.5593535 -0.5593535 -0.5573901 -0.5573901 -0.5572762 -0.5572762 -0.0346077 -0.0346077 -0.0345987 -0.0345987 -0.0345984 -0.0345984 -0.0345758 -0.0345757 -0.0313204 -0.0313204 -0.0313100 -0.0313100 -0.0312991 -0.0312991 -0.0312981 -0.0312981 0.0589390 0.0589390 0.0589467 0.0589467 0.0603136 0.0603136 0.0603152 0.0603152 0.1326890 0.1326890 0.1326904 0.1326904 0.1329550 0.1329550 0.1329728 0.1329728 0.1462096 0.1462096 0.1462689 0.1462689 0.1464305 0.1464305 0.1464864 0.1464864 0.1579817 0.1579817 0.1583019 0.1583019 0.1600745 0.1600745 0.1621916 0.1621916 0.1725500 0.1725500 0.1727970 0.1727971 0.1734248 0.1734248 0.1739068 0.1739068 0.1748354 0.1748354 0.1755216 0.1755216 0.1757939 0.1757939 0.1758271 0.1758271 0.2055880 0.2055880 0.2059065 0.2059065 0.2064640 0.2064640 0.2069568 0.2069568 0.2285069 0.2285069 0.2366061 0.2366061 0.2455105 0.2455105 0.2490470 0.2490470 0.2603234 0.2603234 0.2607640 0.2607640 0.2628702 0.2628702 0.2650152 0.2650152 0.2730974 0.2730974 0.2733870 0.2733870 0.2740543 0.2740543 0.2743265 0.2743265 0.3098326 0.3098326 0.3101644 0.3101644 0.3169316 0.3169316 0.3180871 0.3180871 0.3312842 0.3312842 0.3317386 0.3317387 0.3333529 0.3333529 0.3338522 0.3338522 0.3338770 0.3338770 0.3344286 0.3344286 0.3357330 0.3357330 0.3369842 0.3369842 0.3387963 0.3387963 0.3394517 0.3394517 0.3401326 0.3401326 0.3442266 0.3442266 0.3447737 0.3447737 0.3455756 0.3455756 0.3465364 0.3465364 0.3474714 0.3474714 0.3542181 0.3542181 0.3583262 0.3583262 0.3586582 0.3586582 0.3615500 0.3615500 0.3626492 0.3626492 0.3691027 0.3691028 0.3719810 0.3719810 0.3723805 0.3723805 0.3734398 0.3734398 0.3756756 0.3756756 0.3779394 0.3779394 0.3799327 0.3799327 0.3807497 0.3807497 0.3842412 0.3842412 0.3846909 0.3846909 0.3906130 0.3906130 0.3920694 0.3920694 0.3925356 0.3925356 0.3946973 0.3946973 0.3949705 0.3949706 0.3969575 0.3969575 0.3970361 0.3970361 0.3989515 0.3989515 0.3999150 0.3999150 0.4001410 0.4001410 0.4009936 0.4009936 0.4021318 0.4021318 0.4037346 0.4037346 0.4081584 0.4081584 0.4083345 0.4083345 0.4147610 0.4147610 0.4148740 0.4148740 0.4707132 0.4707132 0.4771142 0.4771142 0.4848046 0.4848046 0.4885537 0.4885537 0.4903324 0.4903324 0.4939256 0.4939256 0.4985189 0.4985189 0.5006995 0.5006995 0.5085505 0.5085505 0.5094167 0.5094167 0.5125418 0.5125418 0.5159838 0.5159838 0.5613774 0.5613774 0.5619976 0.5619976 0.5625909 0.5625909 0.5627815 0.5627815 0.5922728 0.5922728 0.5929352 0.5929352 0.5934607 0.5934607 0.5935271 0.5935271 0.6645359 0.6645359 0.6645814 0.6645814 0.6653186 0.6653186 0.6653398 0.6653398 0.6900483 0.6900483 0.6951941 0.6951941 0.6982261 0.6982261 0.6985274 0.6985274 0.7647694 0.7647694 0.7683228 0.7683228 0.7720465 0.7720465 0.7779815 0.7779815 0.7839759 0.7839759 0.7864771 0.7864771 0.7918229 0.7918229 0.7945420 0.7945420 0.7949970 0.7949970 0.7972055 0.7972055 0.8014902 0.8014902 0.8155715 0.8155715 0.8408030 0.8408030 0.8408533 0.8408533 0.8563040 0.8563040 0.8563808 0.8563808 0.8810610 0.8810610 0.8811529 0.8811529 0.8843718 0.8843718 0.8968500 0.8968500 0.9021296 0.9021296 0.9029172 0.9029172 0.9042187 0.9042187 0.9127311 0.9127311 0.9202573 0.9202573 0.9229123 0.9229123 0.9404444 0.9404444 0.9583025 0.9583025 0.9673981 0.9673981 0.9675711 0.9675711 0.9676329 0.9676329 0.9677838 0.9677838 0.9732409 0.9732409 0.9734714 0.9734714 0.9739565 0.9739565 0.9744127 0.9744127 0.9852826 0.9852826 1.0017094 1.0017094 1.0031893 1.0031893 1.0045654 1.0045654 1.0059155 1.0059155 1.0064991 1.0064991 1.0159051 1.0159051 1.0160255 1.0160255 1.0173407 1.0173407 1.0182415 1.0182415 1.0221743 1.0221743 1.0223472 1.0223472 1.0225881 1.0225881 1.0226539 1.0226539 1.0277264 1.0277264 1.0307242 1.0307242 1.0324189 1.0324189 1.0401027 1.0401027 1.0473283 1.0473283 1.0535709 1.0535709 1.0563148 1.0563148 1.0564881 1.0564881 1.0772435 1.0772435 1.0779070 1.0779070 1.0921000 1.0921000 1.1004644 1.1004644 1.1098837 1.1098837 1.1155692 1.1155692 1.1228951 1.1228951 1.1257713 1.1257713 1.1420460 1.1420460 1.1461003 1.1461003 1.1462476 1.1462476 1.1488799 1.1488799 1.1496308 1.1496308 1.1523896 1.1523896 1.1598409 1.1598409 1.1717190 1.1717190 1.1722186 1.1722186 1.1742973 1.1742973 1.1747567 1.1747567 1.1757904 1.1757904 1.1768095 1.1768095 1.1768474 1.1768474 1.1777532 1.1777532 1.1787444 1.1787444 1.1789251 1.1789251 1.1806572 1.1806572 1.1890447 1.1890447 1.1893708 1.1893708 1.1900389 1.1900389 1.1927852 1.1927852 1.1931391 1.1931391 1.1934371 1.1934371 1.1938563 1.1938563 1.1948871 1.1948871 1.2014062 1.2014062 1.2083370 1.2083370 1.2134919 1.2134919 1.2163822 1.2163822 1.2440761 1.2440761 1.2449893 1.2449893 1.2768952 1.2768952 1.2790541 1.2790541 1.2817477 1.2817477 1.2853845 1.2853845 1.2873732 1.2873732 1.2956679 1.2956679 1.2985898 1.2985898 1.3107148 1.3107148 1.3244634 1.3244634 1.3273759 1.3273759 1.3351802 1.3351802 1.3384869 1.3384869 1.3408079 1.3408079 1.3417539 1.3417539 1.3446840 1.3446840 1.3592591 1.3592591 1.3603445 1.3603445 1.3905577 1.3905577 1.4082214 1.4082214 1.4082343 1.4082344 1.4083780 1.4083780 1.4083949 1.4083949 1.4222000 1.4222000 1.4222953 1.4222953 1.4401043 1.4401043 1.4426327 1.4426327 1.4603813 1.4603813 1.4656070 1.4656070 1.4665592 1.4665592 1.4699827 1.4699827 1.4713429 1.4713429 1.4721222 1.4721222 1.4825744 1.4825744 1.4877695 1.4877695 1.4938591 1.4938591 1.4948271 1.4948271 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233089 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043814.0399 1.0272 1.0271 1.0246 0.6742 1.2465 0.7312 1.2701 1.2702 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0240 -6.1960 5.8371 -3.1129 0.1970 -0.3960 13.9998 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1436 0.2144 0.1368 0.2199 4.8468 0.4228 0.0400 0.2566 QXX QXY QYY QZZ UP TO R :VZZ001: -2.31319 -0.00193 -2.32707 4.64026 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043814.0399 1.0272 1.0271 1.0246 0.6742 1.2465 0.7312 1.2700 1.2702 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0240 -6.1958 5.8371 -3.1129 0.1982 -0.3935 13.9998 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1436 0.2130 0.1368 0.2195 4.8456 0.4228 0.0400 0.2564 QXX QXY QYY QZZ UP TO R :VZZ002: -2.31619 0.00196 -2.32410 4.64028 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537826 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9191 -1.9323 5.2516 -0.6197 0.0121 -0.3824 0.0017 -0.5561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0329 0.2883 0.1564 0.2938 0.1485 0.2791 0.0126 0.2825 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20280 3.28147 3.18516 -6.38796 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538059 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9187 -1.9324 5.2520 -0.6194 0.0133 -0.3511 0.0018 -0.5343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0331 0.2919 0.1560 0.2918 0.1478 0.2775 0.0125 0.2802 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18524 3.31025 3.21221 -6.39745 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537826 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9192 -1.9323 5.2515 -0.6197 0.0122 -0.3820 0.0017 -0.5538 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0328 0.2881 0.1565 0.2936 0.1485 0.2791 0.0126 0.2823 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20524 -3.28040 3.18359 -6.38883 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538141 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9187 -1.9324 5.2521 -0.6194 0.0132 -0.3525 0.0018 -0.5325 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0331 0.2918 0.1560 0.2921 0.1478 0.2776 0.0124 0.2802 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18728 -3.30980 3.21025 -6.39753 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568887 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6682 -0.7119 0.2023 -0.1130 0.0029 -1.1356 0.0007 -1.5467 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0292 0.2223 3.6507 0.2596 0.0111 0.3758 0.0027 0.3879 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80967 0.07764 -3.80901 7.61868 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568972 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6682 -0.7116 0.2192 -0.1057 0.0029 -1.1297 0.0007 -1.5355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0291 0.2181 3.6339 0.2572 0.0111 0.3751 0.0027 0.3875 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82910 0.04528 -3.83730 7.66640 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568886 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6683 -0.7119 0.2041 -0.1120 0.0029 -1.1334 0.0007 -1.5423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0291 0.2204 3.6489 0.2589 0.0111 0.3754 0.0027 0.3876 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80774 -0.04707 -3.80973 7.61747 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568954 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0141 0.0034 1.3352 1.3353 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6682 -0.7117 0.2175 -0.1067 0.0029 -1.1339 0.0007 -1.5391 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0291 0.2197 3.6357 0.2577 0.0111 0.3754 0.0027 0.3877 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82855 -0.07857 -3.83716 7.66571 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.696976 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9510 0.0381 0.0098 1.3126 1.3126 1.4040 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6572 -0.8117 0.1827 -0.2014 0.0063 -1.6571 0.0017 -2.3118 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0373 0.2684 3.7683 0.2747 0.0318 0.4262 0.0080 0.3961 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12839 -8.35923 3.12789 -6.25629 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.696982 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9510 0.0381 0.0098 1.3126 1.3126 1.4040 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6572 -0.8117 0.1833 -0.2009 0.0063 -1.6575 0.0017 -2.3096 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0373 0.2688 3.7677 0.2747 0.0318 0.4263 0.0080 0.3961 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12819 -8.35970 3.12756 -6.25574 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.012785 :SUM : SUM OF EIGENVALUES = -766.008866311 :XSUM : SUM OF EIGENVALUES = -766.574181333 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1286785664 Phidc= 93.8482072205 Eimp-TrlogGimp= -42.9827109717 Tr(Sigma*G)/2-Phidc= -50.7195286541 = 17.5250891758 sum_i Sigma_oo(i)*n(i)/2= 43.370645896 *n/2= 44.0937855369 :EORB -29.8225354007 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.950345340 0.000000000 0.000000000 23.950345340 :1S 001: 1S -5586.651359551 Ry :2S 001: 2S -975.842864153 Ry :2PP001: 2P* -934.623350189 Ry :2P 001: 2P -814.978673967 Ry :3S 001: 3S -227.562208995 Ry :3PP001: 3P* -209.124538714 Ry :3P 001: 3P -182.925100635 Ry :3DD001: 3D* -152.196870560 Ry :3D 001: 3D -146.536152948 Ry :4S 001: 4S -47.857680516 Ry :4PP001: 4P* -40.081489531 Ry :4P 001: 4P -33.885018699 Ry :4DD001: 4D* -21.153491331 Ry :4D 001: 4D -20.003337736 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.115442245 0.000000000 0.000000000 -24.115442245 :1S 002: 1S -5586.651374707 Ry :2S 002: 2S -975.842880209 Ry :2PP002: 2P* -934.623366051 Ry :2P 002: 2P -814.978689953 Ry :3S 002: 3S -227.562225347 Ry :3PP002: 3P* -209.124555107 Ry :3P 002: 3P -182.925116882 Ry :3DD002: 3D* -152.196886997 Ry :3D 002: 3D -146.536169364 Ry :4S 002: 4S -47.857691672 Ry :4PP002: 4P* -40.081500581 Ry :4P 002: 4P -33.885028879 Ry :4DD002: 4D* -21.153501274 Ry :4D 002: 4D -20.003347408 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.506464319 0.000000000 0.000000000 94.506464319 :1S 003: 1S -1169.832098702 Ry :2S 003: 2S -157.442736044 Ry :2PP003: 2P* -143.181002451 Ry :2P 003: 2P -138.152992145 Ry :3S 003: 3S -23.441583334 Ry :3PP003: 3P* -18.262804696 Ry :3P 003: 3P -17.492041219 Ry :3DD003: 3D* -8.405197762 Ry :3D 003: 3D -8.270703510 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.788427203 0.000000000 0.000000000 86.788427203 :1S 004: 1S -1169.831817248 Ry :2S 004: 2S -157.442438971 Ry :2PP004: 2P* -143.180706829 Ry :2P 004: 2P -138.152696237 Ry :3S 004: 3S -23.441283591 Ry :3PP004: 3P* -18.262504784 Ry :3P 004: 3P -17.491741134 Ry :3DD004: 3D* -8.404896528 Ry :3D 004: 3D -8.270402214 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.705645616 0.000000000 0.000000000 94.705645616 :1S 005: 1S -1169.832096793 Ry :2S 005: 2S -157.442734262 Ry :2PP005: 2P* -143.181000634 Ry :2P 005: 2P -138.152990334 Ry :3S 005: 3S -23.441582207 Ry :3PP005: 3P* -18.262803565 Ry :3P 005: 3P -17.492040107 Ry :3DD005: 3D* -8.405196621 Ry :3D 005: 3D -8.270702376 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.678934613 0.000000000 0.000000000 86.678934613 :1S 006: 1S -1169.831820068 Ry :2S 006: 2S -157.442442178 Ry :2PP006: 2P* -143.180709962 Ry :2P 006: 2P -138.152699382 Ry :3S 006: 3S -23.441287643 Ry :3PP006: 3P* -18.262508829 Ry :3P 006: 3P -17.491745200 Ry :3DD006: 3D* -8.404900565 Ry :3D 006: 3D -8.270406258 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.762038489 0.000000000 0.000000000 265.762038489 :1S 007: 1S -36.591511896 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586161294 0.000000000 0.000000000 266.586161294 :1S 008: 1S -36.591307008 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786338351 0.000000000 0.000000000 265.786338351 :1S 009: 1S -36.591527210 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570082909 0.000000000 0.000000000 266.570082909 :1S 010: 1S -36.591320201 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.644293280 -180.050621526 -180.061748105 -1.804621256 :1S 011: 1S -36.638237351 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.633706758 -180.054854146 -180.042535554 1.805410503 :1S 012: 1S -36.638237128 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.721782 0.000000 5496469.111273 5504166.833055 :RTO002: 2 7697.715427 0.000000 5496469.115806 5504166.831233 :RTO003: 3 163.937911 0.000000 72195.838599 72359.776510 :RTO004: 4 163.918109 0.000000 72195.839382 72359.757490 :RTO005: 5 163.937678 0.000000 72195.838568 72359.776246 :RTO006: 6 163.917786 0.000000 72195.839338 72359.757124 :RTO007: 7 15.118790 0.000000 304.084544 319.203334 :RTO008: 8 15.117651 0.000000 304.084639 319.202291 :RTO009: 9 15.118750 0.000000 304.084551 319.203301 :RTO010: 10 15.117430 0.000000 304.084637 319.202068 :RTO011: 11 14.964658 0.000000 304.065511 319.030170 :RTO012: 12 14.964642 0.000000 304.065513 319.030154 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2859987 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2330749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2330739 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376526 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378858 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376533 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379679 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688873 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689724 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688856 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689543 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6969764 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6969823 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00970 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711864 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335510 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378831 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376593 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378850 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689620 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689550 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970881 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970882 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004147 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003955 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000086 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000087 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000145 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000653 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000076 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000097 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000148 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000202 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001377 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001330 :DIS : CHARGE DISTANCE ( 0.0004147 for atom 1 spin 1) 0.0001072 :BIG check (qbig,qrms,qtot) 0.138D-03 0.121D-03 0.107D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 29 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 6.117E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 1.731E-04 % Step History 1 4.0421E-02 8.7881E-01 5.8412E-02 1.0000E+00 2 3.6935E-02 6.3719E-01 7.2195E-02 1.0000E+00 3 4.2624E-02 8.2296E-01 1.1742E-01 1.0000E+00 4 5.0254E-02 1.7028E+00 1.2870E-01 1.0000E+00 5 4.0099E-02 2.4074E-01 6.7333E-02 1.0000E+00 6 4.3135E-02 3.5317E+00 2.7059E-01 1.0000E+00 7 3.3287E-02 2.5519E+00 7.4753E-02 1.0000E+00 8 2.2420E-02 2.5519E+00 2.5004E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 21 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.039677E-03 0.000000E+00 -6.378658E-04 6.326211E+00 6.324618E+00 0.000000E+00 2 -5.856949E-04 0.000000E+00 -7.349023E-04 1.337873E+00 1.341163E+00 0.000000E+00 3 -4.080580E-04 0.000000E+00 7.156211E-04 2.083181E-01 2.093853E-01 0.000000E+00 4 3.486328E-04 3.024293E-04 5.077181E-03 7.980063E-02 8.012118E-02 0.000000E+00 5 3.486328E-04 -3.024293E-04 5.021376E-04 3.211289E-02 3.259838E-02 0.000000E+00 6 2.530020E-05 0.000000E+00 -7.454680E-04 2.464951E-03 2.605076E-03 0.000000E+00 7 1.447439E-04 2.081929E-04 4.436494E-05 1.714858E-03 1.727520E-03 0.000000E+00 8 1.447439E-04 -2.081929E-04 -1.630910E-04 1.150430E-02 1.183962E-02 0.000000E+00 :INFO : / 0.577D+02 0.157D+04 :INFO : Ratio Explained 5.680E-06 Expected diagonalization 4.8989E+00 2.5000E-04 :INFO : Singular value 6.325E+00 Weight 1.000E+00 Projections -1.007E-03 7.300E-04 :INFO : Singular value 1.341E+00 Weight 1.000E+00 Projections -3.100E-04 -8.080E-04 :INFO : Singular value 2.094E-01 Weight 1.000E+00 Projections -2.530E-04 -2.206E-04 :INFO : Singular value 8.012E-02 Weight 1.000E+00 Projections -1.470E-04 -1.512E-03 :INFO : Singular value 3.260E-02 Weight 9.999E-01 Projections 1.481E-03 2.793E-04 :INFO : Singular value 1.184E-02 Weight 9.996E-01 Projections 2.038E-03 -2.799E-04 :INFO : Singular value 2.605E-03 Weight 9.909E-01 Projections 3.234E-04 -2.833E-03 :INFO : Singular value 1.727E-03 Weight 9.795E-01 Projections 2.142E-03 -7.304E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 149.01 1.554E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 21.27 1.242E+02 :INFOA : Angle MSEC to MSR1 Cauchy -0.95 :INFO : Bounds 0.216D-01 0.200D+00 0.138D+01 0.216D-01 :DIRM : MEMORY 8/8 RESCALE 3.38 RED 0.240 PRED 0.025 NEXT 0.108 COND 1.13E-01 :INFOA : Angle MSEC to MSR1 Full 59.30 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.717E-06 |PRATT|= 1.543E-03 ANGLE= 115.0 DEGREES :DIRQ : |MSR1|= 4.088E-06 |PRATT|= 1.464E-03 ANGLE= 111.8 DEGREES :DIR : |MSR1|= 4.434E-06 |PRATT|= 2.127E-03 ANGLE= 110.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.022 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711875 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335504 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376551 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378832 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376587 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378846 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688780 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689619 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688717 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689548 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970883 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970884 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.28339649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.793 0.000 0.000 -6.793 partial forces :FOR002: 2.ATOM 6.848 0.000 0.000 6.848 partial forces :FOR003: 3.ATOM 2.845 0.000 0.000 2.845 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.830 0.000 0.000 2.830 partial forces :FOR006: 6.ATOM 2.546 0.000 0.000 2.546 partial forces :FOR007: 7.ATOM 83.180 0.000 0.000 -83.180 partial forces :FOR008: 8.ATOM 83.828 0.000 0.000 -83.828 partial forces :FOR009: 9.ATOM 83.207 0.000 0.000 -83.207 partial forces :FOR010: 10.ATOM 83.804 0.000 0.000 -83.804 partial forces :FOR011: 11.ATOM 84.667 59.867 59.864 0.830 partial forces :FOR012: 12.ATOM 84.654 59.856 59.857 -0.824 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.793 partial forces :FCA002: 2.ATOM 0.000 0.000 6.848 partial forces :FCA003: 3.ATOM 0.000 0.000 2.845 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.830 partial forces :FCA006: 6.ATOM 0.000 0.000 2.546 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.180 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.828 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.207 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.804 partial forces :FCA011: 11.ATOM 59.867 59.864 0.830 partial forces :FCA012: 12.ATOM 59.856 59.857 -0.824 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.792538907 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.847560777 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.845177355 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532914366 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.829631489 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.546438198 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.179906729 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828133290 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207099815 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.803770621 partial forces :FGL011: 11.ATOM 59.866568390 59.864487832 0.830353039 partial forces :FGL012: 12.ATOM 59.855845498 59.857368724 -0.824131917 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE111:111. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53401 *10**21 V / m**2 V20 TOT/SRF= 3.92657 -0.07047 V22 TOT/SRF= 0.00828 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25873 -0.00193 0.00000 -2.25850 0.00000 0.00000 -0.00193 -2.27528 0.00000 0.00000 -2.27550 0.00000 0.00000 0.00000 4.53401 0.00000 0.00000 4.53401 MAIN DIRECTIONS OF THE EFG 1.0000 0.1149 0.0000 -0.1149 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00375 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52371 *10**21 V / m**2 V20 TOT/SRF= 3.91765 -0.07050 V22 TOT/SRF= 0.00263 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25923 0.00195 0.00000 -2.25858 0.00000 0.00000 0.00195 -2.26448 0.00000 0.00000 -2.26512 0.00000 0.00000 0.00000 4.52371 0.00000 0.00000 4.52371 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3300 0.0000 0.3300 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.3 :ETA002: ASYMM. ETA = 0.00145 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00863 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21607 3.30285 0.00000 6.51031 0.00000 0.00000 3.30285 3.19881 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54376 *10**21 V / m**2 V20 TOT/SRF= -5.56356 -0.03583 V22 TOT/SRF= -0.01321 -0.00009 V22M TOT/SRF= 3.33161 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19891 3.33161 0.00000 -0.11952 0.00000 0.00000 3.33161 3.22533 0.00000 0.00000 6.54376 0.00000 0.00000 0.00000 -6.42424 0.00000 0.00000 -6.42424 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50918 *10**21 V / m**2 V20 TOT/SRF= -5.55574 -0.03580 V22 TOT/SRF= 0.01137 0.00009 V22M TOT/SRF= -3.30155 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21897 -3.30155 0.00000 6.50918 0.00000 0.00000 -3.30155 3.19624 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41522 0.00000 0.00000 -6.41522 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54378 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01211 -0.00007 V22M TOT/SRF= -3.33133 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20032 -3.33133 0.00000 -0.11892 0.00000 0.00000 -3.33133 3.22454 0.00000 0.00000 6.54378 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24791 *10**21 V / m**2 V20 TOT/SRF= 7.14290 0.51744 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12413 0.07796 0.00000 -4.20191 0.00000 0.00000 0.07796 -4.12378 0.00000 0.00000 -4.04599 0.00000 0.00000 0.00000 8.24791 0.00000 0.00000 8.24791 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29613 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14412 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15201 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29613 0.00000 0.00000 8.29613 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24718 *10**21 V / m**2 V20 TOT/SRF= 7.14226 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12224 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24718 0.00000 0.00000 8.24718 MAIN DIRECTIONS OF THE EFG 1.0000 0.9720 0.0000 -0.9720 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29500 *10**21 V / m**2 V20 TOT/SRF= 7.18368 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14351 -0.07894 0.00000 -4.06845 0.00000 0.00000 -0.07894 -4.15149 0.00000 0.00000 -4.22654 0.00000 0.00000 0.00000 8.29500 0.00000 0.00000 8.29500 MAIN DIRECTIONS OF THE EFG 1.0000 0.9507 0.0000 -0.9507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75664 *10**21 V / m**2 V20 TOT/SRF= -5.94862 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32216 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11412 -0.00141 3.43457 -9.32216 -0.07626 12.75664 0.00000 0.00000 -9.32216 3.43431 -0.11412 0.00000 -5.86959 0.00000 -0.07626 -0.11412 -6.86887 0.00000 0.00000 -6.88704 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75675 *10**21 V / m**2 V20 TOT/SRF= -5.94805 -0.47971 V22 TOT/SRF= 0.00043 -0.00000 V22M TOT/SRF= -9.32260 -0.87276 V21 TOT/SRF= 0.07429 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43454 -9.32260 0.07429 12.75675 0.00000 0.00000 -9.32260 3.43367 0.11664 0.00000 -5.87023 0.00000 0.07429 0.11664 -6.86822 0.00000 0.00000 -6.88653 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.755991377 0.000000000 0.000000000 -30.755991377 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.952138477 0.000000000 0.000000000 30.952138477 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.664593354 0.000000000 0.000000000 -91.664593354 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.257079290 0.000000000 0.000000000 -84.257079290 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.883604260 0.000000000 0.000000000 -91.883604260 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.141364165 0.000000000 0.000000000 -84.141364165 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.940928373 0.000000000 0.000000000 -348.940928373 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.413043539 0.000000000 0.000000000 -350.413043539 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.990859242 0.000000000 0.000000000 -348.990859242 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.371863777 0.000000000 0.000000000 -350.371863777 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309343561 239.916321555 239.925072929 2.636030973 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.287758849 239.910723206 239.900223251 -2.628893252 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254491E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254491E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254490E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254490E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534003E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534003E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540119E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540119E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534057E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534057E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540042E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540042E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234609E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234609E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212408E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212408E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234905E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234905E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212444E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212444E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444526E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444526E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444510E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444510E-02 :DEN : DENSITY INTEGRAL = -154607.59320643 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 152 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 138 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 145 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 149 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 140 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 176 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 172 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 176 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 196 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 192 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984492 -6.2984465 -6.2984463 -6.2984439 -6.2981481 :EIG00006: -6.2981481 -6.2981466 -6.2981465 -3.6852824 -3.6852705 :EIG00011: -3.6852688 -3.6852637 -3.6852548 -3.6852535 -3.6852364 :EIG00016: -3.6852332 -3.6851891 -3.6851865 -3.6851858 -3.6851830 :EIG00021: -3.6851751 -3.6851704 -3.6851686 -3.6851677 -3.6851257 :EIG00026: -3.6850905 -3.6850745 -3.6850724 -3.6850657 -3.6850495 :EIG00031: -3.6850487 -3.6850336 -3.6784802 -3.6784749 -3.6784718 :EIG00036: -3.6784606 -3.6784358 -3.6784273 -3.6784262 -3.6784240 :EIG00041: -3.6771348 -3.6771223 -3.6771178 -3.6771147 -3.6771128 :EIG00046: -3.6771077 -3.6771039 -3.6771017 -3.6771005 -3.6770987 :EIG00051: -3.6770950 -3.6770931 -3.6770864 -3.6770803 -3.6770775 :EIG00056: -3.6770761 -3.6681544 -3.6681537 -3.6681514 -3.6681444 :EIG00061: -3.6681417 -3.6681286 -3.6681096 -3.6680884 -3.1243998 :EIG00066: -3.1243962 -3.1243952 -3.1243898 -3.1243749 -3.1243704 :EIG00071: -3.1243643 -3.1243583 -3.1230661 -3.1230640 -3.1230363 :EIG00076: -3.1230351 -3.1230252 -3.1230181 -3.1230180 -3.1230076 :EIG00081: -3.1184694 -3.1184425 -3.1184362 -3.1184028 -3.1183784 :EIG00086: -3.1183783 -3.1183606 -3.1183605 -1.9415857 -1.9413337 :EIG00091: -1.9409167 -1.9405487 -1.9377509 -1.9373921 -1.9370281 :EIG00096: -1.9369007 -1.9367819 -1.9367685 -1.9367089 -1.9365786 :EIG00101: -1.9358717 -1.9358686 -1.9358657 -1.9358643 -0.8931888 :EIG00106: -0.8923893 -0.8912749 -0.8905035 -0.8340958 -0.8340921 :EIG00111: -0.8339976 -0.8339947 -0.8016285 -0.8015880 -0.8015689 :EIG00116: -0.8014594 -0.8005851 -0.8005687 -0.8004658 -0.8004638 :EIG00121: -0.7471482 -0.7459533 -0.7415852 -0.7413390 -0.7413316 :EIG00126: -0.7392428 -0.7392416 -0.7339972 -0.7250813 -0.7229411 :EIG00131: -0.7229389 -0.7220330 -0.7205074 -0.7205064 -0.7196708 :EIG00136: -0.7195529 -0.6442101 -0.6442086 -0.6416862 -0.6416668 :EIG00141: -0.6372530 -0.6372153 -0.6322349 -0.6322205 -0.6277980 :EIG00146: -0.6277931 -0.6258214 -0.6258203 -0.6236680 -0.6236542 :EIG00151: -0.6223649 -0.6223211 -0.6200619 -0.6199444 -0.6176861 :EIG00156: -0.6174916 -0.6144557 -0.6142020 -0.6141064 -0.6119085 :EIG00161: -0.6090627 -0.6078733 -0.6042429 -0.6023629 -0.6017113 :EIG00166: -0.6014041 -0.6013440 -0.6011114 -0.6002950 -0.5980831 :EIG00171: -0.5979861 -0.5969846 -0.5964682 -0.5960801 -0.5960590 :EIG00176: -0.5947879 -0.5920159 -0.5919831 -0.5896721 -0.5896262 :EIG00181: -0.5799879 -0.5748092 -0.5740367 -0.5731640 -0.0333170 :EIG00186: -0.0333089 -0.0333077 -0.0332812 -0.0286481 -0.0286356 :EIG00191: -0.0286269 -0.0286220 0.0583953 0.0584023 0.0597152 :EIG00196: 0.0597156 0.1404242 0.1404434 0.1413012 0.1413653 :EIG00201: 0.1431653 0.1432201 0.1442018 0.1442124 0.1613222 :EIG00206: 0.1617592 0.1638463 0.1663408 0.1693383 0.1693399 :EIG00211: 0.1726998 0.1727002 0.1871958 0.1873962 0.1879500 :EIG00216: 0.1885503 0.1917645 0.1921152 0.1926135 0.1929911 :EIG00221: 0.2249207 0.2340684 0.2448109 0.2496252 0.2687175 :EIG00226: 0.2687951 0.2692719 0.2693068 0.2697303 0.2701789 :EIG00231: 0.2706984 0.2724187 0.3100160 0.3103163 0.3173825 :EIG00236: 0.3184657 0.3318086 0.3318607 0.3333540 0.3341430 :EIG00241: 0.3355975 0.3356917 0.3365071 0.3378085 0.3378873 :EIG00246: 0.3385359 0.3394148 0.3436097 0.3445683 0.3461158 :EIG00251: 0.3468750 0.3474539 0.3539495 0.3600964 0.3602225 :EIG00256: 0.3630718 0.3643178 0.3685908 0.3718428 0.3723162 :EIG00261: 0.3734607 0.3756357 0.3794729 0.3814641 0.3816043 :EIG00266: 0.3844519 0.3861480 0.3906826 0.3927514 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977652 0.3989681 :EIG00276: 0.3994467 0.3996332 0.3998011 0.4021460 0.4027112 :EIG00281: 0.4081888 0.4082897 0.4148015 0.4148153 0.4812162 :EIG00286: 0.4812512 0.4874233 0.4876069 0.4960375 0.4962351 :EIG00291: 0.5010858 0.5012836 0.5017588 0.5017741 0.5021715 :EIG00296: 0.5022400 0.5774051 0.5776984 0.5780617 0.5784528 :EIG00301: 0.5793000 0.5801945 0.5803616 0.5805406 0.6606176 :EIG00306: 0.6606320 0.6614196 0.6615502 0.6855955 0.6904276 :EIG00311: 0.6931766 0.6933426 0.7647654 0.7679550 0.7720280 :EIG00316: 0.7778170 0.7834835 0.7836823 0.7874655 0.7901617 :EIG00321: 0.7908744 0.7971457 0.8000697 0.8155264 0.8407453 :EIG00326: 0.8407788 0.8561705 0.8562330 0.8808893 0.8809621 :EIG00331: 0.8843807 0.8969177 0.9019293 0.9027052 0.9042115 :EIG00336: 0.9127609 0.9202481 0.9229270 0.9404324 0.9582838 :EIG00341: 0.9674194 0.9675803 0.9675954 0.9677934 0.9693757 :EIG00346: 0.9695712 0.9700420 0.9705071 0.9852646 1.0017436 :EIG00351: 1.0031765 1.0046681 1.0060743 1.0065270 1.0159635 :EIG00356: 1.0165664 1.0170454 1.0170707 1.0220544 1.0222925 :EIG00361: 1.0223059 1.0223801 1.0275844 1.0306410 1.0321955 :EIG00366: 1.0398942 1.0470369 1.0534114 1.0561941 1.0563240 :EIG00371: 1.0772449 1.0778157 1.0921086 1.1004722 1.1099160 :EIG00376: 1.1156494 1.1237265 1.1249736 1.1419222 1.1463121 :EIG00381: 1.1463729 1.1486979 1.1494051 1.1519413 1.1596139 :EIG00386: 1.1716779 1.1722437 1.1742390 1.1750680 1.1755546 :EIG00391: 1.1766487 1.1769398 1.1776099 1.1785898 1.1788256 :EIG00396: 1.1806075 1.1892178 1.1894062 1.1900297 1.1929699 :EIG00401: 1.1930101 1.1933956 1.1937949 1.1946781 1.2014056 :EIG00406: 1.2080552 1.2136306 1.2160302 1.2441304 1.2448543 :EIG00411: 1.2769013 1.2790448 1.2817686 1.2853728 1.2874002 :EIG00416: 1.2956480 1.2985680 1.3107007 1.3244889 1.3274420 :EIG00421: 1.3351363 1.3385175 1.3407834 1.3417331 1.3446651 :EIG00426: 1.3592798 1.3603443 1.3905413 1.4081770 1.4082327 :EIG00431: 1.4083403 1.4083451 1.4231610 1.4232797 1.4416140 :EIG00436: 1.4432727 1.4617343 1.4654171 1.4661015 1.4715765 :EIG00441: 1.4720389 1.4734900 1.4875442 1.4931532 1.4951300 :EIG00446: 1.4979935 1.4997815 1.5147350 1.5293017 1.5357710 :EIG00451: 1.5384424 1.5442119 1.5583236 1.5607393 1.5622449 :EIG00456: 1.5630293 1.5632118 1.5677025 1.5692607 1.5699751 :EIG00461: 1.5726794 1.5732942 1.5751041 1.5752090 1.5948406 :EIG00466: 1.5969394 1.6148307 1.6198065 1.6238501 1.6362285 :EIG00471: 1.6505706 1.6509101 1.6606216 1.6711897 1.6771349 :EIG00476: 1.6826632 1.6831769 1.6860838 1.6877803 1.7015994 :EIG00481: 1.7133803 1.7190937 1.7274700 1.7491779 1.7717102 :EIG00486: 1.7745236 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318781 1.8320338 :EIG00496: 1.8515392 1.8568161 1.8579725 1.8690394 1.8794947 :EIG00501: 1.8950682 1.9016388 1.9023794 1.9076950 1.9112166 :EIG00506: 1.9114466 1.9257788 1.9407358 1.9440971 1.9470048 :EIG00511: 1.9487439 1.9499830 1.9606618 1.9617350 1.9725517 :EIG00516: 1.9787574 1.9801227 1.9824906 1.9866891 1.9964403 :EIG00521: 2.0051103 2.0113794 2.0120325 2.0122302 2.0187624 :EIG00526: 2.0189829 2.0231432 2.0277015 2.0297096 2.0308405 :EIG00531: 2.0336386 2.0361316 2.0399895 2.0410358 2.0412009 :EIG00536: 2.0442991 2.0476735 2.0506258 2.0555028 2.0589162 :EIG00541: 2.0606334 2.0697570 2.0775045 2.0783784 2.0852422 :EIG00546: 2.0868183 2.0899037 2.0931706 2.0973732 2.0993029 :EIG00551: 2.1021389 2.1032072 2.1035797 2.1106831 2.1111698 :EIG00556: 2.1148822 2.1155804 2.1164073 2.1165690 2.1265013 :EIG00561: 2.1276941 2.1292694 2.1299265 2.1414370 2.1426958 :EIG00566: 2.1448557 2.1486836 2.1554529 2.1646421 2.1708492 :EIG00571: 2.1737102 2.1817063 2.1956785 2.1972354 2.2056451 :EIG00576: 2.2271993 2.2536513 2.2556466 2.2621882 2.2649454 :EIG00581: 2.2652228 2.2715573 2.2730249 2.2765434 2.2785084 :EIG00586: 2.2786852 2.2797161 2.2951266 2.2960661 2.2981217 :EIG00591: 2.2982658 2.3056890 2.3073655 2.3120466 2.3130775 :EIG00596: 2.3167561 2.3172438 2.3178631 2.3322186 2.3348102 :EIG00601: 2.3431152 2.3484459 2.3493511 2.3508344 2.3570720 :EIG00606: 2.3577004 2.3592364 2.3614927 2.3617295 2.3631053 :EIG00611: 2.3684986 2.3732380 2.3798243 2.3812823 2.3886451 :EIG00616: 2.3923427 2.3996198 2.3997769 2.4005981 2.4025615 :EIG00621: 2.4066481 2.4125239 2.4135096 2.4152636 2.4171929 :EIG00626: 2.4186599 2.4233361 2.4234352 2.4367451 2.4367647 :EIG00631: 2.4403734 2.4419817 2.4460382 2.4468421 2.4599238 :EIG00636: 2.4629455 2.4638999 2.4642553 2.4729477 2.4754660 :EIG00641: 2.4770097 2.4796626 2.4816428 2.4861020 2.4889150 :EIG00646: 2.4889920 2.4957808 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984492 -6.2984492 -6.2984465 -6.2984465 -6.2984463 -6.2984463 -6.2984439 -6.2984439 -6.2981481 -6.2981481 -6.2981481 -6.2981481 -6.2981466 -6.2981466 -6.2981465 -6.2981465 -3.8134834 -3.8134834 -3.8134575 -3.8134575 -3.8134452 -3.8134452 -3.8134183 -3.8134183 -3.8134178 -3.8134178 -3.8134078 -3.8134078 -3.8134050 -3.8134050 -3.8134004 -3.8134003 -3.8133121 -3.8133121 -3.8133070 -3.8133069 -3.8132974 -3.8132974 -3.8132898 -3.8132897 -3.8132373 -3.8132373 -3.8132320 -3.8132320 -3.8132311 -3.8132311 -3.8132302 -3.8132302 -3.8044767 -3.8044767 -3.8044637 -3.8044637 -3.8044582 -3.8044582 -3.8044521 -3.8044521 -3.8044492 -3.8044492 -3.8044467 -3.8044467 -3.8044440 -3.8044440 -3.8044289 -3.8044289 -3.7062423 -3.7062422 -3.7060842 -3.7060841 -3.7059628 -3.7059628 -3.7059402 -3.7059401 -3.7052192 -3.7052192 -3.7050967 -3.7050966 -3.7050948 -3.7050947 -3.7049316 -3.7049315 -3.5868075 -3.5868075 -3.5867865 -3.5867865 -3.5867718 -3.5867717 -3.5867518 -3.5867517 -3.5867204 -3.5867204 -3.5867105 -3.5867105 -3.5867079 -3.5867079 -3.5867047 -3.5867047 -3.5827063 -3.5827063 -3.5826918 -3.5826918 -3.5826891 -3.5826891 -3.5826569 -3.5826569 -3.5826420 -3.5826420 -3.5826341 -3.5826341 -3.5826327 -3.5826327 -3.5826310 -3.5826310 -3.5815421 -3.5815421 -3.5815337 -3.5815337 -3.5815230 -3.5815230 -3.5815210 -3.5815210 -3.5814988 -3.5814988 -3.5814869 -3.5814869 -3.5814848 -3.5814848 -3.5814792 -3.5814792 -3.5739755 -3.5739755 -3.5739633 -3.5739633 -3.5739591 -3.5739591 -3.5739545 -3.5739545 -3.5739506 -3.5739506 -3.5739475 -3.5739475 -3.5739415 -3.5739415 -3.5739203 -3.5739203 -2.8440765 -2.8440765 -2.8440204 -2.8440204 -2.8439883 -2.8439883 -2.8439289 -2.8439289 -2.8414976 -2.8414976 -2.8414554 -2.8414554 -2.8414464 -2.8414464 -2.8414351 -2.8414351 -2.8387098 -2.8387097 -2.8386492 -2.8386492 -2.8386146 -2.8386145 -2.8386012 -2.8386012 -2.8383613 -2.8383612 -2.8383505 -2.8383504 -2.8383173 -2.8383173 -2.8383032 -2.8383032 -1.9415855 -1.9415855 -1.9413324 -1.9413324 -1.9409136 -1.9409136 -1.9405435 -1.9405435 -1.9377505 -1.9377505 -1.9373899 -1.9373899 -1.9370253 -1.9370253 -1.9368991 -1.9368991 -1.9367818 -1.9367818 -1.9367683 -1.9367683 -1.9367079 -1.9367079 -1.9365756 -1.9365756 -1.9358717 -1.9358717 -1.9358686 -1.9358686 -1.9358657 -1.9358657 -1.9358643 -1.9358643 -0.8936230 -0.8936230 -0.8928246 -0.8928246 -0.8917156 -0.8917156 -0.8909510 -0.8909510 -0.8347694 -0.8347694 -0.8347664 -0.8347664 -0.8346662 -0.8346662 -0.8346647 -0.8346647 -0.8044200 -0.8044200 -0.8044046 -0.8044046 -0.8043631 -0.8043631 -0.8043210 -0.8043210 -0.7981006 -0.7981006 -0.7980702 -0.7980702 -0.7980563 -0.7980563 -0.7980429 -0.7980429 -0.7487170 -0.7487170 -0.7477087 -0.7477087 -0.7434981 -0.7434981 -0.7423188 -0.7423188 -0.7423122 -0.7423122 -0.7403300 -0.7403300 -0.7403119 -0.7403119 -0.7360583 -0.7360583 -0.7259953 -0.7259953 -0.7245930 -0.7245930 -0.7245805 -0.7245805 -0.7238144 -0.7238144 -0.7225079 -0.7225079 -0.7224671 -0.7224671 -0.7207743 -0.7207743 -0.7205637 -0.7205637 -0.6760850 -0.6760850 -0.6760805 -0.6760805 -0.6743454 -0.6743454 -0.6742920 -0.6742920 -0.6640009 -0.6640009 -0.6636394 -0.6636394 -0.6628793 -0.6628793 -0.6615417 -0.6615417 -0.6594317 -0.6594317 -0.6589925 -0.6589925 -0.6573405 -0.6573405 -0.6569186 -0.6569186 -0.6552326 -0.6552326 -0.6551353 -0.6551353 -0.6546184 -0.6546184 -0.6544661 -0.6544661 -0.6110514 -0.6110514 -0.6110481 -0.6110481 -0.6109163 -0.6109163 -0.6109140 -0.6109140 -0.5946731 -0.5946731 -0.5945427 -0.5945427 -0.5940239 -0.5940239 -0.5936227 -0.5936227 -0.5924823 -0.5924823 -0.5917523 -0.5917523 -0.5916125 -0.5916125 -0.5902603 -0.5902603 -0.5852592 -0.5852592 -0.5847233 -0.5847233 -0.5845045 -0.5845045 -0.5835807 -0.5835807 -0.5823645 -0.5823645 -0.5814369 -0.5814369 -0.5796356 -0.5796356 -0.5786341 -0.5786341 -0.5780000 -0.5780000 -0.5774489 -0.5774489 -0.5759082 -0.5759082 -0.5751562 -0.5751562 -0.5725186 -0.5725186 -0.5724431 -0.5724431 -0.5716961 -0.5716961 -0.5716003 -0.5716003 -0.5646741 -0.5646741 -0.5593536 -0.5593536 -0.5573903 -0.5573903 -0.5572764 -0.5572764 -0.0346073 -0.0346073 -0.0345983 -0.0345983 -0.0345980 -0.0345980 -0.0345753 -0.0345753 -0.0313200 -0.0313199 -0.0313095 -0.0313095 -0.0312987 -0.0312987 -0.0312977 -0.0312977 0.0589394 0.0589394 0.0589470 0.0589470 0.0603139 0.0603139 0.0603155 0.0603155 0.1326893 0.1326893 0.1326907 0.1326907 0.1329553 0.1329553 0.1329730 0.1329730 0.1462099 0.1462099 0.1462692 0.1462692 0.1464308 0.1464308 0.1464867 0.1464867 0.1579818 0.1579818 0.1583019 0.1583019 0.1600745 0.1600746 0.1621917 0.1621917 0.1725501 0.1725501 0.1727971 0.1727971 0.1734251 0.1734251 0.1739071 0.1739071 0.1748357 0.1748358 0.1755220 0.1755220 0.1757939 0.1757939 0.1758271 0.1758271 0.2055883 0.2055883 0.2059069 0.2059069 0.2064644 0.2064644 0.2069572 0.2069572 0.2285071 0.2285071 0.2366063 0.2366063 0.2455107 0.2455108 0.2490472 0.2490472 0.2603236 0.2603236 0.2607642 0.2607642 0.2628704 0.2628704 0.2650154 0.2650154 0.2730976 0.2730976 0.2733872 0.2733872 0.2740545 0.2740545 0.2743267 0.2743267 0.3098328 0.3098328 0.3101646 0.3101646 0.3169318 0.3169318 0.3180873 0.3180873 0.3312842 0.3312842 0.3317386 0.3317386 0.3333531 0.3333531 0.3338523 0.3338523 0.3338772 0.3338772 0.3344288 0.3344288 0.3357332 0.3357332 0.3369845 0.3369845 0.3387965 0.3387965 0.3394518 0.3394518 0.3401328 0.3401328 0.3442269 0.3442269 0.3447738 0.3447738 0.3455757 0.3455757 0.3465365 0.3465366 0.3474715 0.3474715 0.3542184 0.3542184 0.3583262 0.3583263 0.3586582 0.3586582 0.3615500 0.3615500 0.3626493 0.3626493 0.3691028 0.3691028 0.3719809 0.3719809 0.3723804 0.3723804 0.3734398 0.3734398 0.3756757 0.3756757 0.3779394 0.3779394 0.3799327 0.3799327 0.3807498 0.3807498 0.3842414 0.3842414 0.3846909 0.3846910 0.3906128 0.3906128 0.3920694 0.3920694 0.3925356 0.3925356 0.3946973 0.3946973 0.3949705 0.3949705 0.3969574 0.3969574 0.3970360 0.3970360 0.3989514 0.3989514 0.3999151 0.3999151 0.4001410 0.4001410 0.4009936 0.4009936 0.4021317 0.4021317 0.4037345 0.4037345 0.4081583 0.4081583 0.4083344 0.4083344 0.4147609 0.4147609 0.4148740 0.4148740 0.4707133 0.4707133 0.4771142 0.4771142 0.4848047 0.4848047 0.4885539 0.4885539 0.4903324 0.4903324 0.4939258 0.4939258 0.4985192 0.4985192 0.5006998 0.5006998 0.5085509 0.5085509 0.5094171 0.5094171 0.5125421 0.5125421 0.5159840 0.5159840 0.5613778 0.5613778 0.5619980 0.5619980 0.5625912 0.5625912 0.5627818 0.5627818 0.5922732 0.5922732 0.5929356 0.5929356 0.5934611 0.5934611 0.5935275 0.5935275 0.6645363 0.6645363 0.6645819 0.6645819 0.6653190 0.6653190 0.6653403 0.6653403 0.6900485 0.6900485 0.6951944 0.6951944 0.6982264 0.6982264 0.6985277 0.6985277 0.7647692 0.7647692 0.7683227 0.7683227 0.7720464 0.7720464 0.7779815 0.7779815 0.7839757 0.7839757 0.7864772 0.7864772 0.7918231 0.7918231 0.7945422 0.7945422 0.7949972 0.7949972 0.7972053 0.7972053 0.8014901 0.8014901 0.8155714 0.8155714 0.8408029 0.8408029 0.8408531 0.8408531 0.8563039 0.8563039 0.8563807 0.8563807 0.8810608 0.8810608 0.8811528 0.8811528 0.8843717 0.8843717 0.8968499 0.8968499 0.9021295 0.9021295 0.9029170 0.9029170 0.9042187 0.9042187 0.9127310 0.9127310 0.9202572 0.9202572 0.9229122 0.9229122 0.9404444 0.9404444 0.9583024 0.9583024 0.9673980 0.9673980 0.9675710 0.9675710 0.9676328 0.9676328 0.9677837 0.9677837 0.9732414 0.9732414 0.9734718 0.9734718 0.9739570 0.9739570 0.9744131 0.9744131 0.9852826 0.9852826 1.0017094 1.0017094 1.0031892 1.0031892 1.0045653 1.0045653 1.0059153 1.0059153 1.0064990 1.0064990 1.0159050 1.0159050 1.0160253 1.0160253 1.0173406 1.0173406 1.0182414 1.0182414 1.0221741 1.0221741 1.0223471 1.0223471 1.0225880 1.0225880 1.0226538 1.0226538 1.0277262 1.0277262 1.0307242 1.0307242 1.0324188 1.0324188 1.0401025 1.0401025 1.0473281 1.0473281 1.0535709 1.0535709 1.0563147 1.0563147 1.0564881 1.0564881 1.0772434 1.0772434 1.0779070 1.0779070 1.0920998 1.0920999 1.1004642 1.1004643 1.1098836 1.1098836 1.1155691 1.1155691 1.1228950 1.1228950 1.1257712 1.1257712 1.1420459 1.1420459 1.1461002 1.1461002 1.1462475 1.1462475 1.1488798 1.1488798 1.1496307 1.1496307 1.1523895 1.1523895 1.1598407 1.1598407 1.1717188 1.1717188 1.1722185 1.1722185 1.1742972 1.1742972 1.1747566 1.1747566 1.1757902 1.1757902 1.1768094 1.1768094 1.1768472 1.1768472 1.1777531 1.1777531 1.1787442 1.1787442 1.1789249 1.1789249 1.1806571 1.1806571 1.1890445 1.1890445 1.1893707 1.1893707 1.1900387 1.1900387 1.1927851 1.1927851 1.1931390 1.1931390 1.1934370 1.1934370 1.1938562 1.1938562 1.1948870 1.1948870 1.2014061 1.2014061 1.2083369 1.2083369 1.2134918 1.2134918 1.2163820 1.2163820 1.2440760 1.2440760 1.2449893 1.2449893 1.2768951 1.2768951 1.2790540 1.2790540 1.2817477 1.2817477 1.2853845 1.2853845 1.2873731 1.2873731 1.2956679 1.2956679 1.2985897 1.2985897 1.3107149 1.3107149 1.3244633 1.3244633 1.3273759 1.3273759 1.3351801 1.3351801 1.3384868 1.3384868 1.3408078 1.3408078 1.3417538 1.3417538 1.3446841 1.3446841 1.3592590 1.3592590 1.3603444 1.3603444 1.3905577 1.3905577 1.4082216 1.4082217 1.4082346 1.4082346 1.4083782 1.4083782 1.4083952 1.4083952 1.4221999 1.4221999 1.4222952 1.4222952 1.4401043 1.4401043 1.4426327 1.4426327 1.4603813 1.4603813 1.4656070 1.4656070 1.4665592 1.4665592 1.4699828 1.4699828 1.4713429 1.4713429 1.4721221 1.4721221 1.4825745 1.4825745 1.4877695 1.4877696 1.4938592 1.4938592 1.4948272 1.4948272 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231912 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.042614.0399 1.0272 1.0271 1.0246 0.6741 1.2461 0.7312 1.2697 1.2699 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0316 -6.1727 5.8432 -3.1096 0.2243 -0.3516 14.0003 -3.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1360 0.1934 0.1307 0.2180 4.8183 0.4227 0.0396 0.2528 QXX QXY QYY QZZ UP TO R :VZZ001: -2.31012 -0.00194 -2.32398 4.63410 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.231911 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.042614.0399 1.0272 1.0271 1.0246 0.6742 1.2461 0.7312 1.2697 1.2699 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0316 -6.1730 5.8432 -3.1096 0.2234 -0.3528 14.0004 -3.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1361 0.1929 0.1306 0.2182 4.8192 0.4225 0.0395 0.2528 QXX QXY QYY QZZ UP TO R :VZZ002: -2.31315 0.00197 -2.32107 4.63422 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537822 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9185 -1.9329 5.2501 -0.6199 0.0107 -0.4295 0.0016 -0.5879 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.2946 0.1579 0.2963 0.1499 0.2800 0.0127 0.2827 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20277 3.28211 3.18500 -6.38776 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538053 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9185 -1.9326 5.2501 -0.6196 0.0104 -0.4399 0.0016 -0.5877 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0333 0.2962 0.1579 0.2958 0.1506 0.2811 0.0126 0.2821 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18519 3.31101 3.21229 -6.39748 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537839 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9185 -1.9329 5.2501 -0.6199 0.0106 -0.4333 0.0016 -0.5878 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0335 0.2941 0.1580 0.2965 0.1500 0.2798 0.0127 0.2826 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20519 -3.28104 3.18343 -6.38862 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538007 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4080 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9185 -1.9327 5.2501 -0.6196 0.0104 -0.4402 0.0016 -0.5849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0334 0.2964 0.1579 0.2958 0.1506 0.2811 0.0126 0.2820 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18730 -3.31064 3.21040 -6.39770 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568871 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6691 -0.7115 0.1586 -0.1375 0.0030 -1.1217 0.0007 -1.5285 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0283 0.2155 3.6944 0.2573 0.0111 0.3765 0.0027 0.3887 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80963 0.07763 -3.80902 7.61865 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568955 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6691 -0.7113 0.1722 -0.1282 0.0030 -1.1221 0.0007 -1.5319 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0282 0.2134 3.6809 0.2566 0.0111 0.3765 0.0027 0.3882 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82908 0.04530 -3.83721 7.66629 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568873 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6690 -0.7115 0.1591 -0.1368 0.0029 -1.1227 0.0007 -1.5287 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0283 0.2141 3.6939 0.2571 0.0111 0.3760 0.0027 0.3882 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80767 -0.04709 -3.80973 7.61739 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568941 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6692 -0.7113 0.1704 -0.1294 0.0029 -1.1233 0.0007 -1.5323 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0281 0.2153 3.6828 0.2568 0.0111 0.3769 0.0027 0.3886 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82850 -0.07858 -3.83706 7.66556 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697062 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0380 0.0097 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6576 -0.8115 0.2238 -0.1686 0.0063 -1.6581 0.0018 -2.2008 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0368 0.2562 3.7273 0.2759 0.0318 0.4265 0.0079 0.3948 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13003 -8.36152 3.12953 -6.25956 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697068 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0380 0.0097 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6576 -0.8115 0.2256 -0.1673 0.0063 -1.6574 0.0018 -2.2015 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0368 0.2564 3.7254 0.2763 0.0318 0.4266 0.0079 0.3948 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12982 -8.36199 3.12919 -6.25901 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.001071 :SUM : SUM OF EIGENVALUES = -766.012700698 :XSUM : SUM OF EIGENVALUES = -766.595976206 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1299448899 Phidc= 93.8694481884 Eimp-TrlogGimp= -42.9761942725 Tr(Sigma*G)/2-Phidc= -50.7395032985 = 17.5254487733 sum_i Sigma_oo(i)*n(i)/2= 43.3709114611 *n/2= 44.1046703914 :EORB -29.8342802759 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.958582133 0.000000000 0.000000000 23.958582133 :1S 001: 1S -5586.651358811 Ry :2S 001: 2S -975.842863395 Ry :2PP001: 2P* -934.623349435 Ry :2P 001: 2P -814.978673211 Ry :3S 001: 3S -227.562208220 Ry :3PP001: 3P* -209.124537940 Ry :3P 001: 3P -182.925099861 Ry :3DD001: 3D* -152.196869787 Ry :3D 001: 3D -146.536152175 Ry :4S 001: 4S -47.857679772 Ry :4PP001: 4P* -40.081488788 Ry :4P 001: 4P -33.885017964 Ry :4DD001: 4D* -21.153490600 Ry :4D 001: 4D -20.003337007 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.108800243 0.000000000 0.000000000 -24.108800243 :1S 002: 1S -5586.651374693 Ry :2S 002: 2S -975.842880178 Ry :2PP002: 2P* -934.623366024 Ry :2P 002: 2P -814.978689923 Ry :3S 002: 3S -227.562225258 Ry :3PP002: 3P* -209.124555025 Ry :3P 002: 3P -182.925116789 Ry :3DD002: 3D* -152.196886921 Ry :3D 002: 3D -146.536169284 Ry :4S 002: 4S -47.857691386 Ry :4PP002: 4P* -40.081500292 Ry :4P 002: 4P -33.885028566 Ry :4DD002: 4D* -21.153500955 Ry :4D 002: 4D -20.003347082 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.508936068 0.000000000 0.000000000 94.508936068 :1S 003: 1S -1169.832098544 Ry :2S 003: 2S -157.442735879 Ry :2PP003: 2P* -143.181002287 Ry :2P 003: 2P -138.152991981 Ry :3S 003: 3S -23.441583149 Ry :3PP003: 3P* -18.262804512 Ry :3P 003: 3P -17.492041034 Ry :3DD003: 3D* -8.405197577 Ry :3D 003: 3D -8.270703325 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.789590507 0.000000000 0.000000000 86.789590507 :1S 004: 1S -1169.831816871 Ry :2S 004: 2S -157.442438597 Ry :2PP004: 2P* -143.180706454 Ry :2P 004: 2P -138.152695862 Ry :3S 004: 3S -23.441283213 Ry :3PP004: 3P* -18.262504407 Ry :3P 004: 3P -17.491740756 Ry :3DD004: 3D* -8.404896151 Ry :3D 004: 3D -8.270401836 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.711309914 0.000000000 0.000000000 94.711309914 :1S 005: 1S -1169.832098200 Ry :2S 005: 2S -157.442735600 Ry :2PP005: 2P* -143.181001984 Ry :2P 005: 2P -138.152991682 Ry :3S 005: 3S -23.441583433 Ry :3PP005: 3P* -18.262804792 Ry :3P 005: 3P -17.492041330 Ry :3DD005: 3D* -8.405197845 Ry :3D 005: 3D -8.270703599 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.685428398 0.000000000 0.000000000 86.685428398 :1S 006: 1S -1169.831821022 Ry :2S 006: 2S -157.442443091 Ry :2PP006: 2P* -143.180710882 Ry :2P 006: 2P -138.152700301 Ry :3S 006: 3S -23.441288487 Ry :3PP006: 3P* -18.262509673 Ry :3P 006: 3P -17.491746042 Ry :3DD006: 3D* -8.404901408 Ry :3D 006: 3D -8.270407100 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.761707637 0.000000000 0.000000000 265.761707637 :1S 007: 1S -36.591511694 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.585944113 0.000000000 0.000000000 266.585944113 :1S 008: 1S -36.591306849 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.785810146 0.000000000 0.000000000 265.785810146 :1S 009: 1S -36.591528006 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.569548707 0.000000000 0.000000000 266.569548707 :1S 010: 1S -36.591320973 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643778555 -180.050222690 -180.061416478 -1.804871654 :1S 011: 1S -36.638236929 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.633728804 -180.054903104 -180.042518777 1.805310278 :1S 012: 1S -36.638236710 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.716220 0.000000 5496469.111251 5504166.827471 :RTO002: 2 7697.709499 0.000000 5496469.116016 5504166.825515 :RTO003: 3 163.937995 0.000000 72195.838600 72359.776595 :RTO004: 4 163.918174 0.000000 72195.839382 72359.757556 :RTO005: 5 163.937740 0.000000 72195.838575 72359.776314 :RTO006: 6 163.918127 0.000000 72195.839342 72359.757470 :RTO007: 7 15.118778 0.000000 304.084544 319.203322 :RTO008: 8 15.117634 0.000000 304.084640 319.202274 :RTO009: 9 15.118768 0.000000 304.084552 319.203319 :RTO010: 10 15.117452 0.000000 304.084637 319.202089 :RTO011: 11 14.964535 0.000000 304.065512 319.030046 :RTO012: 12 14.964520 0.000000 304.065513 319.030033 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2825542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2318982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2318978 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376489 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378803 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376664 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378342 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688714 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689545 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688731 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689406 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970618 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.99745 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711875 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335504 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376551 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378832 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376587 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378846 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688780 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689619 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688717 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689548 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970883 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970884 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012566 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000079 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000074 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000381 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000152 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000088 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000030 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000269 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000338 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000288 :DIS : CHARGE DISTANCE ( 0.0012687 for atom 1 spin 1) 0.0001976 :BIG check (qbig,qrms,qtot) 0.423D-03 0.338D-03 0.198D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 30 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.998E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 5.026E-04 % Step History 1 3.6935E-02 6.3719E-01 7.2195E-02 1.0000E+00 2 4.2624E-02 8.2296E-01 1.1742E-01 1.0000E+00 3 5.0254E-02 1.7028E+00 1.2870E-01 1.0000E+00 4 4.0099E-02 2.4074E-01 6.7333E-02 1.0000E+00 5 4.3135E-02 3.5317E+00 2.7059E-01 1.0000E+00 6 3.3287E-02 2.5519E+00 7.4753E-02 1.0000E+00 7 2.2420E-02 2.3992E-01 2.5004E-02 1.0000E+00 8 2.1572E-02 2.3992E-01 1.0848E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 22 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.458531E-03 0.000000E+00 -1.336170E-04 6.591996E+00 6.594396E+00 0.000000E+00 2 -8.763069E-05 2.935136E-04 4.857321E-04 1.283646E+00 1.282826E+00 0.000000E+00 3 -8.763069E-05 -2.935136E-04 7.128595E-04 9.920695E-02 9.864191E-02 0.000000E+00 4 -1.144132E-04 0.000000E+00 3.326807E-04 1.857625E-02 1.861933E-02 0.000000E+00 5 6.119934E-05 0.000000E+00 -2.443174E-06 4.427477E-03 4.484246E-03 0.000000E+00 6 1.207053E-05 2.676891E-06 4.113136E-04 1.259139E-03 1.313850E-03 0.000000E+00 7 1.207053E-05 -2.676891E-06 -8.320058E-04 3.390315E-04 3.438541E-04 0.000000E+00 8 -7.478240E-05 0.000000E+00 2.048943E-04 5.498969E-04 5.549667E-04 0.000000E+00 :INFO : / 0.179D+03 0.452D+04 :INFO : Ratio Explained 1.012E-06 Expected diagonalization 4.5292E+00 1.4037E-03 :INFO : Singular value 6.594E+00 Weight 1.000E+00 Projections -2.123E-04 -2.549E-03 :INFO : Singular value 1.283E+00 Weight 1.000E+00 Projections 1.951E-03 -3.333E-04 :INFO : Singular value 9.864E-02 Weight 9.998E-01 Projections 5.046E-04 -5.816E-04 :INFO : Singular value 1.862E-02 Weight 9.943E-01 Projections 2.516E-03 -2.695E-03 :INFO : Singular value 4.484E-03 Weight 9.108E-01 Projections 2.242E-03 -1.348E-03 :INFO : Singular value 1.314E-03 Weight 4.670E-01 Projections -3.841E-04 -1.193E-05 :INFO : Singular value 5.550E-04 Weight 1.352E-01 Projections 6.512E-04 3.315E-05 :INFO : Singular value 3.438E-04 Weight 5.659E-02 Projections 1.843E-04 -2.103E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 62.35 8.887E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 127.29 2.231E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.26 :INFO : Bounds 0.160D-01 0.200D+00 0.408D+01 0.160D-01 :DIRM : MEMORY 8/8 RESCALE 3.37 RED 3.099 PRED 0.108 NEXT 0.037 COND 8.01E-01 :INFOA : Angle MSEC to MSR1 Full 8.52 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.671E-06 |PRATT|= 5.017E-03 ANGLE= 71.1 DEGREES :DIRQ : |MSR1|= 1.518E-05 |PRATT|= 4.250E-03 ANGLE= 90.6 DEGREES :DIR : |MSR1|= 1.658E-05 |PRATT|= 6.575E-03 ANGLE= 84.7 DEGREES :MIX : MSR1 REGULARIZATION: 1.40E-03 GREED: 0.016 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711971 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335502 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378832 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376570 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378864 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688782 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689615 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689553 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970878 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.29908668 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.797 0.000 0.000 -6.797 partial forces :FOR002: 2.ATOM 6.843 0.000 0.000 6.843 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.828 0.000 0.000 2.828 partial forces :FOR006: 6.ATOM 2.544 0.000 0.000 2.544 partial forces :FOR007: 7.ATOM 83.179 0.000 0.000 -83.179 partial forces :FOR008: 8.ATOM 83.827 0.000 0.000 -83.827 partial forces :FOR009: 9.ATOM 83.205 0.000 0.000 -83.205 partial forces :FOR010: 10.ATOM 83.802 0.000 0.000 -83.802 partial forces :FOR011: 11.ATOM 84.666 59.866 59.864 0.831 partial forces :FOR012: 12.ATOM 84.654 59.856 59.858 -0.824 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.797 partial forces :FCA002: 2.ATOM 0.000 0.000 6.843 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.828 partial forces :FCA006: 6.ATOM 0.000 0.000 2.544 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.179 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.827 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.205 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.802 partial forces :FCA011: 11.ATOM 59.866 59.864 0.831 partial forces :FCA012: 12.ATOM 59.856 59.858 -0.824 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.797409244 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.843338234 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.844342714 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532511217 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.827705654 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.544064233 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.179220736 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.827099426 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.205049096 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.802315070 partial forces :FGL011: 11.ATOM 59.866098865 59.863656451 0.831159319 partial forces :FGL012: 12.ATOM 59.855820102 59.857704474 -0.823582974 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE112:112. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53429 *10**21 V / m**2 V20 TOT/SRF= 3.92681 -0.07047 V22 TOT/SRF= 0.00837 0.00004 V22M TOT/SRF= -0.00194 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25878 -0.00194 0.00000 -2.25856 0.00000 0.00000 -0.00194 -2.27551 0.00000 0.00000 -2.27573 0.00000 0.00000 0.00000 4.53429 0.00000 0.00000 4.53429 MAIN DIRECTIONS OF THE EFG 1.0000 0.1142 0.0000 -0.1142 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.5 :ETA001: ASYMM. ETA = 0.00379 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52336 *10**21 V / m**2 V20 TOT/SRF= 3.91735 -0.07050 V22 TOT/SRF= 0.00254 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25914 0.00195 0.00000 -2.25848 0.00000 0.00000 0.00195 -2.26422 0.00000 0.00000 -2.26489 0.00000 0.00000 0.00000 4.52336 0.00000 0.00000 4.52336 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3401 0.0000 0.3401 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.8 :ETA002: ASYMM. ETA = 0.00142 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00860 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21604 3.30285 0.00000 6.51030 0.00000 0.00000 3.30285 3.19884 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54372 *10**21 V / m**2 V20 TOT/SRF= -5.56352 -0.03583 V22 TOT/SRF= -0.01317 -0.00009 V22M TOT/SRF= 3.33160 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19893 3.33160 0.00000 -0.11952 0.00000 0.00000 3.33160 3.22527 0.00000 0.00000 6.54372 0.00000 0.00000 0.00000 -6.42420 0.00000 0.00000 -6.42420 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50914 *10**21 V / m**2 V20 TOT/SRF= -5.55571 -0.03580 V22 TOT/SRF= 0.01139 0.00009 V22M TOT/SRF= -3.30153 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30153 0.00000 6.50914 0.00000 0.00000 -3.30153 3.19620 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41518 0.00000 0.00000 -6.41518 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01214 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20028 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22457 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24787 *10**21 V / m**2 V20 TOT/SRF= 7.14286 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12411 0.07796 0.00000 -4.20189 0.00000 0.00000 0.07796 -4.12375 0.00000 0.00000 -4.04597 0.00000 0.00000 0.00000 8.24787 0.00000 0.00000 8.24787 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29613 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29613 0.00000 0.00000 8.29613 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9172 0.0000 0.9172 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24716 *10**21 V / m**2 V20 TOT/SRF= 7.14225 0.51742 V22 TOT/SRF= 0.00136 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12222 -0.04748 0.00000 -4.07608 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17108 0.00000 0.00000 0.00000 8.24716 0.00000 0.00000 8.24716 MAIN DIRECTIONS OF THE EFG 1.0000 0.9718 0.0000 -0.9718 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29495 *10**21 V / m**2 V20 TOT/SRF= 7.18364 0.51784 V22 TOT/SRF= 0.00398 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14350 -0.07895 0.00000 -4.06843 0.00000 0.00000 -0.07895 -4.15146 0.00000 0.00000 -4.22652 0.00000 0.00000 0.00000 8.29495 0.00000 0.00000 8.29495 MAIN DIRECTIONS OF THE EFG 1.0000 0.9509 0.0000 -0.9509 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75658 *10**21 V / m**2 V20 TOT/SRF= -5.94858 -0.47972 V22 TOT/SRF= 0.00012 -0.00000 V22M TOT/SRF= -9.32213 -0.87275 V21 TOT/SRF= -0.07627 -0.00080 V21M TOT/SRF= -0.11412 -0.00141 3.43453 -9.32213 -0.07627 12.75658 0.00000 0.00000 -9.32213 3.43429 -0.11412 0.00000 -5.86958 0.00000 -0.07627 -0.11412 -6.86883 0.00000 0.00000 -6.88700 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75669 *10**21 V / m**2 V20 TOT/SRF= -5.94801 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32255 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11665 0.00146 3.43453 -9.32255 0.07428 12.75669 0.00000 0.00000 -9.32255 3.43364 0.11665 0.00000 -6.88649 0.00000 0.07428 0.11665 -6.86818 0.00000 0.00000 -5.87020 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0946 1.0000 -1.0000 -0.0967 0.9996 -0.0022 1.0000 0.1913 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.748302873 0.000000000 0.000000000 -30.748302873 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.959829028 0.000000000 0.000000000 30.959829028 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.645117167 0.000000000 0.000000000 -91.645117167 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.252201900 0.000000000 0.000000000 -84.252201900 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.869164036 0.000000000 0.000000000 -91.869164036 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.110871254 0.000000000 0.000000000 -84.110871254 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.942822552 0.000000000 0.000000000 -348.942822552 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.416708022 0.000000000 0.000000000 -350.416708022 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.996112387 0.000000000 0.000000000 -348.996112387 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.375415831 0.000000000 0.000000000 -350.375415831 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.310187001 239.916964613 239.925636214 2.634801827 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.288596519 239.911294429 239.900819558 -2.630457874 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254499E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254499E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254499E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254499E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534016E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534016E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540130E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540130E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534072E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534072E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540052E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540052E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234722E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234722E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212500E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212500E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235011E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235011E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212559E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212559E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444546E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444546E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444531E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444531E-02 :DEN : DENSITY INTEGRAL = -154607.59402444 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 150 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 153 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 153 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 166 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 162 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 171 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 162 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 180 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 197 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984492 -6.2984465 -6.2984463 -6.2984439 -6.2981481 :EIG00006: -6.2981480 -6.2981466 -6.2981465 -3.6852818 -3.6852699 :EIG00011: -3.6852681 -3.6852631 -3.6852542 -3.6852528 -3.6852358 :EIG00016: -3.6852326 -3.6851884 -3.6851858 -3.6851851 -3.6851823 :EIG00021: -3.6851745 -3.6851697 -3.6851679 -3.6851670 -3.6851251 :EIG00026: -3.6850899 -3.6850740 -3.6850717 -3.6850650 -3.6850490 :EIG00031: -3.6850480 -3.6850329 -3.6784796 -3.6784743 -3.6784713 :EIG00036: -3.6784601 -3.6784350 -3.6784266 -3.6784255 -3.6784233 :EIG00041: -3.6771342 -3.6771217 -3.6771172 -3.6771142 -3.6771122 :EIG00046: -3.6771072 -3.6771034 -3.6771009 -3.6770999 -3.6770979 :EIG00051: -3.6770942 -3.6770923 -3.6770858 -3.6770796 -3.6770768 :EIG00056: -3.6770753 -3.6681539 -3.6681533 -3.6681509 -3.6681438 :EIG00061: -3.6681409 -3.6681279 -3.6681090 -3.6680877 -3.1243999 :EIG00066: -3.1243962 -3.1243953 -3.1243898 -3.1243749 -3.1243704 :EIG00071: -3.1243643 -3.1243583 -3.1230661 -3.1230641 -3.1230363 :EIG00076: -3.1230351 -3.1230252 -3.1230181 -3.1230180 -3.1230076 :EIG00081: -3.1184695 -3.1184426 -3.1184363 -3.1184029 -3.1183785 :EIG00086: -3.1183784 -3.1183607 -3.1183606 -1.9415855 -1.9413335 :EIG00091: -1.9409166 -1.9405485 -1.9377508 -1.9373921 -1.9370284 :EIG00096: -1.9369011 -1.9367816 -1.9367681 -1.9367083 -1.9365779 :EIG00101: -1.9358715 -1.9358683 -1.9358655 -1.9358640 -0.8931890 :EIG00106: -0.8923894 -0.8912751 -0.8905037 -0.8340960 -0.8340923 :EIG00111: -0.8339978 -0.8339949 -0.8016287 -0.8015882 -0.8015690 :EIG00116: -0.8014596 -0.8005853 -0.8005689 -0.8004660 -0.8004640 :EIG00121: -0.7471479 -0.7459530 -0.7415849 -0.7413387 -0.7413313 :EIG00126: -0.7392425 -0.7392413 -0.7339969 -0.7250810 -0.7229407 :EIG00131: -0.7229386 -0.7220327 -0.7205071 -0.7205060 -0.7196705 :EIG00136: -0.7195525 -0.6442099 -0.6442084 -0.6416861 -0.6416666 :EIG00141: -0.6372529 -0.6372152 -0.6322347 -0.6322203 -0.6277978 :EIG00146: -0.6277929 -0.6258212 -0.6258201 -0.6236678 -0.6236541 :EIG00151: -0.6223647 -0.6223209 -0.6200618 -0.6199442 -0.6176859 :EIG00156: -0.6174914 -0.6144556 -0.6142018 -0.6141062 -0.6119083 :EIG00161: -0.6090625 -0.6078731 -0.6042428 -0.6023627 -0.6017111 :EIG00166: -0.6014039 -0.6013439 -0.6011112 -0.6002948 -0.5980830 :EIG00171: -0.5979859 -0.5969845 -0.5964681 -0.5960799 -0.5960588 :EIG00176: -0.5947878 -0.5920158 -0.5919829 -0.5896719 -0.5896261 :EIG00181: -0.5799878 -0.5748090 -0.5740366 -0.5731638 -0.0333173 :EIG00186: -0.0333092 -0.0333079 -0.0332814 -0.0286483 -0.0286358 :EIG00191: -0.0286271 -0.0286222 0.0583951 0.0584021 0.0597150 :EIG00196: 0.0597154 0.1404240 0.1404433 0.1413011 0.1413652 :EIG00201: 0.1431652 0.1432200 0.1442017 0.1442123 0.1613223 :EIG00206: 0.1617594 0.1638465 0.1663410 0.1693385 0.1693401 :EIG00211: 0.1727000 0.1727004 0.1871956 0.1873960 0.1879498 :EIG00216: 0.1885501 0.1917643 0.1921151 0.1926133 0.1929909 :EIG00221: 0.2249207 0.2340684 0.2448109 0.2496252 0.2687175 :EIG00226: 0.2687951 0.2692719 0.2693068 0.2697303 0.2701789 :EIG00231: 0.2706984 0.2724187 0.3100161 0.3103163 0.3173824 :EIG00236: 0.3184656 0.3318088 0.3318609 0.3333539 0.3341432 :EIG00241: 0.3355974 0.3356917 0.3365070 0.3378084 0.3378874 :EIG00246: 0.3385361 0.3394147 0.3436096 0.3445684 0.3461158 :EIG00251: 0.3468750 0.3474540 0.3539494 0.3600966 0.3602227 :EIG00256: 0.3630720 0.3643179 0.3685908 0.3718430 0.3723164 :EIG00261: 0.3734609 0.3756358 0.3794730 0.3814642 0.3816044 :EIG00266: 0.3844520 0.3861480 0.3906829 0.3927517 0.3935335 :EIG00271: 0.3953795 0.3958031 0.3961230 0.3977654 0.3989683 :EIG00276: 0.3994468 0.3996334 0.3998013 0.4021463 0.4027115 :EIG00281: 0.4081890 0.4082899 0.4148017 0.4148156 0.4812163 :EIG00286: 0.4812513 0.4874235 0.4876071 0.4960376 0.4962352 :EIG00291: 0.5010860 0.5012837 0.5017586 0.5017740 0.5021714 :EIG00296: 0.5022398 0.5774050 0.5776983 0.5780616 0.5784527 :EIG00301: 0.5792999 0.5801944 0.5803615 0.5805405 0.6606174 :EIG00306: 0.6606319 0.6614195 0.6615501 0.6855956 0.6904276 :EIG00311: 0.6931765 0.6933425 0.7647656 0.7679552 0.7720282 :EIG00316: 0.7778172 0.7834836 0.7836825 0.7874655 0.7901618 :EIG00321: 0.7908745 0.7971460 0.8000699 0.8155267 0.8407455 :EIG00326: 0.8407790 0.8561707 0.8562332 0.8808895 0.8809623 :EIG00331: 0.8843808 0.8969178 0.9019295 0.9027055 0.9042116 :EIG00336: 0.9127611 0.9202482 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674196 0.9675805 0.9675955 0.9677935 0.9693755 :EIG00346: 0.9695711 0.9700418 0.9705070 0.9852647 1.0017437 :EIG00351: 1.0031767 1.0046683 1.0060744 1.0065271 1.0159637 :EIG00356: 1.0165666 1.0170456 1.0170709 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275846 1.0306410 1.0321957 :EIG00366: 1.0398944 1.0470371 1.0534114 1.0561942 1.0563241 :EIG00371: 1.0772449 1.0778157 1.0921087 1.1004724 1.1099162 :EIG00376: 1.1156496 1.1237266 1.1249737 1.1419224 1.1463122 :EIG00381: 1.1463731 1.1486980 1.1494052 1.1519414 1.1596140 :EIG00386: 1.1716780 1.1722439 1.1742391 1.1750682 1.1755547 :EIG00391: 1.1766489 1.1769399 1.1776101 1.1785900 1.1788258 :EIG00396: 1.1806076 1.1892179 1.1894063 1.1900298 1.1929700 :EIG00401: 1.1930103 1.1933957 1.1937951 1.1946782 1.2014057 :EIG00406: 1.2080554 1.2136308 1.2160303 1.2441305 1.2448545 :EIG00411: 1.2769014 1.2790449 1.2817687 1.2853729 1.2874004 :EIG00416: 1.2956481 1.2985681 1.3107007 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385177 1.3407836 1.3417332 1.3446651 :EIG00426: 1.3592800 1.3603444 1.3905414 1.4081769 1.4082326 :EIG00431: 1.4083402 1.4083450 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432729 1.4617344 1.4654173 1.4661015 1.4715767 :EIG00441: 1.4720391 1.4734900 1.4875442 1.4931532 1.4951301 :EIG00446: 1.4979936 1.4997816 1.5147351 1.5293018 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583236 1.5607393 1.5622449 :EIG00456: 1.5630292 1.5632118 1.5677025 1.5692607 1.5699751 :EIG00461: 1.5726794 1.5732942 1.5751042 1.5752090 1.5948407 :EIG00466: 1.5969394 1.6148308 1.6198065 1.6238502 1.6362286 :EIG00471: 1.6505706 1.6509102 1.6606216 1.6711898 1.6771351 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133804 1.7190938 1.7274701 1.7491780 1.7717103 :EIG00486: 1.7745237 1.8005956 1.8008868 1.8044253 1.8056191 :EIG00491: 1.8213619 1.8229414 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515393 1.8568161 1.8579726 1.8690395 1.8794948 :EIG00501: 1.8950682 1.9016389 1.9023795 1.9076951 1.9112166 :EIG00506: 1.9114466 1.9257789 1.9407359 1.9440972 1.9470049 :EIG00511: 1.9487440 1.9499830 1.9606619 1.9617350 1.9725518 :EIG00516: 1.9787575 1.9801228 1.9824907 1.9866892 1.9964404 :EIG00521: 2.0051104 2.0113795 2.0120327 2.0122303 2.0187625 :EIG00526: 2.0189830 2.0231433 2.0277016 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399897 2.0410359 2.0412011 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589164 :EIG00541: 2.0606335 2.0697571 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868185 2.0899038 2.0931707 2.0973734 2.0993030 :EIG00551: 2.1021390 2.1032073 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164075 2.1165691 2.1265013 :EIG00561: 2.1276941 2.1292694 2.1299266 2.1414370 2.1426959 :EIG00566: 2.1448558 2.1486837 2.1554529 2.1646422 2.1708493 :EIG00571: 2.1737103 2.1817064 2.1956786 2.1972355 2.2056453 :EIG00576: 2.2271994 2.2536514 2.2556467 2.2621884 2.2649456 :EIG00581: 2.2652229 2.2715575 2.2730251 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951268 2.2960662 2.2981218 :EIG00591: 2.2982659 2.3056891 2.3073657 2.3120467 2.3130776 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431153 2.3484460 2.3493512 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592365 2.3614929 2.3617297 2.3631054 :EIG00611: 2.3684988 2.3732381 2.3798245 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996199 2.3997770 2.4005982 2.4025616 :EIG00621: 2.4066483 2.4125241 2.4135098 2.4152637 2.4171930 :EIG00626: 2.4186600 2.4233362 2.4234353 2.4367452 2.4367648 :EIG00631: 2.4403736 2.4419818 2.4460384 2.4468422 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642555 2.4729478 2.4754661 :EIG00641: 2.4770098 2.4796628 2.4816429 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984492 -6.2984492 -6.2984465 -6.2984465 -6.2984463 -6.2984463 -6.2984439 -6.2984439 -6.2981481 -6.2981481 -6.2981480 -6.2981480 -6.2981466 -6.2981466 -6.2981465 -6.2981465 -3.8134827 -3.8134827 -3.8134569 -3.8134569 -3.8134446 -3.8134446 -3.8134176 -3.8134176 -3.8134171 -3.8134171 -3.8134073 -3.8134073 -3.8134043 -3.8134043 -3.8133996 -3.8133996 -3.8133115 -3.8133115 -3.8133063 -3.8133063 -3.8132967 -3.8132967 -3.8132891 -3.8132891 -3.8132365 -3.8132365 -3.8132312 -3.8132312 -3.8132303 -3.8132303 -3.8132295 -3.8132295 -3.8044761 -3.8044761 -3.8044632 -3.8044632 -3.8044577 -3.8044577 -3.8044513 -3.8044513 -3.8044485 -3.8044485 -3.8044460 -3.8044460 -3.8044433 -3.8044433 -3.8044282 -3.8044282 -3.7062423 -3.7062423 -3.7060843 -3.7060842 -3.7059629 -3.7059628 -3.7059402 -3.7059402 -3.7052192 -3.7052192 -3.7050967 -3.7050967 -3.7050948 -3.7050948 -3.7049316 -3.7049316 -3.5868069 -3.5868069 -3.5867859 -3.5867859 -3.5867712 -3.5867711 -3.5867511 -3.5867511 -3.5867197 -3.5867197 -3.5867098 -3.5867098 -3.5867073 -3.5867073 -3.5867040 -3.5867040 -3.5827058 -3.5827058 -3.5826912 -3.5826912 -3.5826885 -3.5826885 -3.5826564 -3.5826564 -3.5826413 -3.5826413 -3.5826335 -3.5826335 -3.5826320 -3.5826320 -3.5826302 -3.5826302 -3.5815415 -3.5815415 -3.5815331 -3.5815331 -3.5815225 -3.5815225 -3.5815204 -3.5815204 -3.5814980 -3.5814980 -3.5814863 -3.5814863 -3.5814841 -3.5814841 -3.5814785 -3.5814785 -3.5739750 -3.5739750 -3.5739629 -3.5739629 -3.5739586 -3.5739586 -3.5739538 -3.5739538 -3.5739500 -3.5739500 -3.5739468 -3.5739468 -3.5739408 -3.5739408 -3.5739196 -3.5739196 -2.8440766 -2.8440766 -2.8440204 -2.8440204 -2.8439884 -2.8439884 -2.8439289 -2.8439289 -2.8414976 -2.8414976 -2.8414554 -2.8414554 -2.8414464 -2.8414464 -2.8414351 -2.8414351 -2.8387099 -2.8387098 -2.8386493 -2.8386493 -2.8386147 -2.8386146 -2.8386013 -2.8386013 -2.8383613 -2.8383613 -2.8383505 -2.8383505 -2.8383174 -2.8383174 -2.8383033 -2.8383033 -1.9415853 -1.9415853 -1.9413323 -1.9413323 -1.9409135 -1.9409135 -1.9405434 -1.9405434 -1.9377504 -1.9377504 -1.9373900 -1.9373900 -1.9370256 -1.9370256 -1.9368994 -1.9368994 -1.9367815 -1.9367815 -1.9367679 -1.9367679 -1.9367072 -1.9367072 -1.9365749 -1.9365749 -1.9358715 -1.9358715 -1.9358683 -1.9358683 -1.9358655 -1.9358655 -1.9358640 -1.9358640 -0.8936232 -0.8936232 -0.8928248 -0.8928248 -0.8917158 -0.8917158 -0.8909512 -0.8909512 -0.8347695 -0.8347695 -0.8347665 -0.8347665 -0.8346664 -0.8346664 -0.8346649 -0.8346649 -0.8044202 -0.8044202 -0.8044048 -0.8044048 -0.8043633 -0.8043633 -0.8043212 -0.8043212 -0.7981008 -0.7981008 -0.7980703 -0.7980703 -0.7980565 -0.7980565 -0.7980431 -0.7980431 -0.7487166 -0.7487166 -0.7477084 -0.7477084 -0.7434977 -0.7434977 -0.7423185 -0.7423185 -0.7423119 -0.7423119 -0.7403297 -0.7403297 -0.7403116 -0.7403116 -0.7360580 -0.7360580 -0.7259950 -0.7259950 -0.7245927 -0.7245927 -0.7245802 -0.7245802 -0.7238141 -0.7238141 -0.7225076 -0.7225076 -0.7224667 -0.7224667 -0.7207739 -0.7207739 -0.7205634 -0.7205634 -0.6760848 -0.6760848 -0.6760803 -0.6760803 -0.6743452 -0.6743452 -0.6742918 -0.6742918 -0.6640007 -0.6640007 -0.6636392 -0.6636392 -0.6628792 -0.6628792 -0.6615415 -0.6615415 -0.6594316 -0.6594316 -0.6589924 -0.6589924 -0.6573403 -0.6573403 -0.6569184 -0.6569184 -0.6552324 -0.6552324 -0.6551351 -0.6551351 -0.6546182 -0.6546182 -0.6544659 -0.6544659 -0.6110512 -0.6110512 -0.6110479 -0.6110479 -0.6109162 -0.6109162 -0.6109138 -0.6109138 -0.5946730 -0.5946730 -0.5945425 -0.5945425 -0.5940237 -0.5940237 -0.5936225 -0.5936225 -0.5924821 -0.5924821 -0.5917522 -0.5917522 -0.5916122 -0.5916122 -0.5902601 -0.5902601 -0.5852590 -0.5852590 -0.5847232 -0.5847232 -0.5845043 -0.5845043 -0.5835805 -0.5835805 -0.5823644 -0.5823643 -0.5814368 -0.5814368 -0.5796354 -0.5796354 -0.5786339 -0.5786339 -0.5779999 -0.5779999 -0.5774487 -0.5774487 -0.5759080 -0.5759080 -0.5751560 -0.5751560 -0.5725185 -0.5725185 -0.5724428 -0.5724428 -0.5716961 -0.5716961 -0.5715999 -0.5715999 -0.5646739 -0.5646739 -0.5593535 -0.5593535 -0.5573901 -0.5573901 -0.5572762 -0.5572762 -0.0346075 -0.0346075 -0.0345986 -0.0345986 -0.0345981 -0.0345981 -0.0345755 -0.0345755 -0.0313202 -0.0313202 -0.0313097 -0.0313097 -0.0312989 -0.0312989 -0.0312978 -0.0312978 0.0589392 0.0589392 0.0589469 0.0589469 0.0603138 0.0603138 0.0603154 0.0603154 0.1326892 0.1326892 0.1326906 0.1326906 0.1329552 0.1329552 0.1329729 0.1329729 0.1462098 0.1462098 0.1462691 0.1462691 0.1464307 0.1464307 0.1464866 0.1464866 0.1579819 0.1579819 0.1583021 0.1583021 0.1600747 0.1600747 0.1621919 0.1621919 0.1725502 0.1725502 0.1727972 0.1727973 0.1734250 0.1734250 0.1739070 0.1739070 0.1748356 0.1748356 0.1755218 0.1755218 0.1757941 0.1757941 0.1758273 0.1758273 0.2055881 0.2055881 0.2059067 0.2059067 0.2064642 0.2064642 0.2069570 0.2069570 0.2285071 0.2285071 0.2366062 0.2366063 0.2455107 0.2455107 0.2490472 0.2490472 0.2603236 0.2603236 0.2607642 0.2607642 0.2628704 0.2628704 0.2650154 0.2650154 0.2730976 0.2730977 0.2733872 0.2733872 0.2740545 0.2740545 0.2743267 0.2743267 0.3098328 0.3098328 0.3101646 0.3101646 0.3169317 0.3169317 0.3180872 0.3180873 0.3312844 0.3312844 0.3317388 0.3317388 0.3333531 0.3333531 0.3338524 0.3338524 0.3338772 0.3338772 0.3344288 0.3344288 0.3357332 0.3357332 0.3369844 0.3369844 0.3387965 0.3387965 0.3394519 0.3394519 0.3401327 0.3401328 0.3442268 0.3442268 0.3447739 0.3447739 0.3455758 0.3455758 0.3465366 0.3465366 0.3474716 0.3474716 0.3542183 0.3542183 0.3583264 0.3583264 0.3586584 0.3586584 0.3615502 0.3615502 0.3626494 0.3626494 0.3691029 0.3691029 0.3719811 0.3719811 0.3723806 0.3723806 0.3734400 0.3734400 0.3756758 0.3756758 0.3779396 0.3779396 0.3799328 0.3799329 0.3807499 0.3807499 0.3842414 0.3842414 0.3846911 0.3846911 0.3906131 0.3906131 0.3920696 0.3920696 0.3925358 0.3925358 0.3946975 0.3946975 0.3949707 0.3949707 0.3969576 0.3969576 0.3970363 0.3970363 0.3989517 0.3989517 0.3999152 0.3999152 0.4001412 0.4001412 0.4009938 0.4009938 0.4021320 0.4021320 0.4037348 0.4037348 0.4081586 0.4081586 0.4083347 0.4083347 0.4147612 0.4147612 0.4148742 0.4148742 0.4707135 0.4707135 0.4771144 0.4771144 0.4848049 0.4848049 0.4885540 0.4885540 0.4903326 0.4903326 0.4939258 0.4939258 0.4985192 0.4985192 0.5006998 0.5006998 0.5085508 0.5085508 0.5094170 0.5094170 0.5125421 0.5125421 0.5159840 0.5159840 0.5613777 0.5613777 0.5619979 0.5619979 0.5625911 0.5625911 0.5627817 0.5627817 0.5922731 0.5922731 0.5929355 0.5929355 0.5934610 0.5934610 0.5935274 0.5935274 0.6645362 0.6645362 0.6645817 0.6645817 0.6653189 0.6653189 0.6653402 0.6653402 0.6900485 0.6900485 0.6951944 0.6951944 0.6982264 0.6982264 0.6985277 0.6985277 0.7647694 0.7647694 0.7683229 0.7683229 0.7720466 0.7720466 0.7779817 0.7779817 0.7839759 0.7839759 0.7864773 0.7864773 0.7918231 0.7918231 0.7945422 0.7945422 0.7949973 0.7949973 0.7972056 0.7972056 0.8014903 0.8014903 0.8155717 0.8155717 0.8408031 0.8408031 0.8408533 0.8408533 0.8563041 0.8563041 0.8563809 0.8563809 0.8810611 0.8810611 0.8811530 0.8811530 0.8843718 0.8843718 0.8968500 0.8968500 0.9021297 0.9021297 0.9029173 0.9029173 0.9042188 0.9042188 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583026 0.9583026 0.9673981 0.9673981 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732412 0.9732412 0.9734717 0.9734717 0.9739568 0.9739568 0.9744130 0.9744130 0.9852827 0.9852827 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059155 1.0059155 1.0064991 1.0064991 1.0159052 1.0159052 1.0160255 1.0160255 1.0173408 1.0173408 1.0182416 1.0182416 1.0221743 1.0221743 1.0223473 1.0223473 1.0225882 1.0225882 1.0226539 1.0226539 1.0277264 1.0277264 1.0307243 1.0307243 1.0324190 1.0324190 1.0401027 1.0401027 1.0473283 1.0473283 1.0535710 1.0535710 1.0563148 1.0563148 1.0564881 1.0564881 1.0772435 1.0772435 1.0779070 1.0779070 1.0921000 1.0921000 1.1004644 1.1004644 1.1098837 1.1098837 1.1155692 1.1155692 1.1228951 1.1228951 1.1257714 1.1257714 1.1420461 1.1420461 1.1461004 1.1461004 1.1462477 1.1462477 1.1488800 1.1488800 1.1496308 1.1496308 1.1523896 1.1523896 1.1598409 1.1598409 1.1717190 1.1717190 1.1722186 1.1722186 1.1742973 1.1742973 1.1747567 1.1747567 1.1757904 1.1757904 1.1768095 1.1768095 1.1768474 1.1768474 1.1777533 1.1777533 1.1787444 1.1787444 1.1789251 1.1789251 1.1806572 1.1806572 1.1890447 1.1890447 1.1893709 1.1893709 1.1900389 1.1900389 1.1927853 1.1927853 1.1931391 1.1931391 1.1934371 1.1934371 1.1938564 1.1938564 1.1948871 1.1948871 1.2014062 1.2014062 1.2083370 1.2083370 1.2134919 1.2134919 1.2163822 1.2163822 1.2440761 1.2440761 1.2449894 1.2449894 1.2768952 1.2768952 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956680 1.2956680 1.2985898 1.2985898 1.3107149 1.3107149 1.3244635 1.3244635 1.3273760 1.3273760 1.3351803 1.3351803 1.3384870 1.3384870 1.3408079 1.3408079 1.3417540 1.3417540 1.3446841 1.3446841 1.3592591 1.3592591 1.3603446 1.3603446 1.3905577 1.3905577 1.4082215 1.4082215 1.4082345 1.4082345 1.4083781 1.4083781 1.4083951 1.4083951 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603814 1.4603814 1.4656071 1.4656071 1.4665593 1.4665593 1.4699828 1.4699828 1.4713430 1.4713430 1.4721223 1.4721223 1.4825745 1.4825745 1.4877696 1.4877696 1.4938592 1.4938592 1.4948272 1.4948272 1.4968153 1.4968153 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.234339 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.045014.0399 1.0272 1.0271 1.0246 0.6741 1.2461 0.7312 1.2709 1.2711 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0223 -6.2010 5.8351 -3.1139 0.5847 -0.1523 13.9990 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1453 0.2028 0.1387 0.2263 4.4603 0.4137 0.0409 0.2574 QXX QXY QYY QZZ UP TO R :VZZ001: -2.26043 -0.00194 -2.27423 4.53466 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.234339 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.045114.0399 1.0272 1.0271 1.0246 0.6741 1.2461 0.7312 1.2709 1.2711 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0226 -6.2002 5.8352 -3.1139 0.5841 -0.1524 13.9990 -3.6780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1450 0.2022 0.1387 0.2260 4.4610 0.4134 0.0409 0.2572 QXX QXY QYY QZZ UP TO R :VZZ002: -2.26358 0.00193 -2.27152 4.53510 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537826 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9181 -1.9334 5.2514 -0.6198 0.0085 -0.5366 0.0014 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0339 0.2987 0.1566 0.2985 0.1522 0.2859 0.0128 0.2891 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20262 3.28245 3.18478 -6.38740 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538059 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9181 -1.9330 5.2512 -0.6195 0.0084 -0.5383 0.0014 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0337 0.3027 0.1569 0.2986 0.1526 0.2868 0.0128 0.2879 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18505 3.31138 3.21220 -6.39725 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537850 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9181 -1.9333 5.2514 -0.6198 0.0085 -0.5354 0.0014 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0339 0.2977 0.1567 0.2982 0.1522 0.2853 0.0128 0.2886 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20504 -3.28137 3.18319 -6.38823 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538124 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9181 -1.9330 5.2512 -0.6195 0.0084 -0.5380 0.0014 -0.6613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0337 0.3028 0.1569 0.2986 0.1526 0.2867 0.0128 0.2880 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18706 -3.31093 3.21027 -6.39734 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568886 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6671 -0.7123 0.0797 -0.2422 0.0039 -0.8545 0.0010 -1.1222 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0303 0.2318 3.7733 0.2656 0.0101 0.3616 0.0024 0.3729 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80997 0.07762 -3.80926 7.61923 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568978 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0141 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6672 -0.7120 0.0890 -0.2190 0.0039 -0.8519 0.0010 -1.1221 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0301 0.2292 3.7642 0.2651 0.0101 0.3617 0.0024 0.3732 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82929 0.04530 -3.83751 7.66681 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568887 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6672 -0.7123 0.0817 -0.2366 0.0039 -0.8535 0.0010 -1.1207 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0302 0.2300 3.7713 0.2646 0.0101 0.3608 0.0024 0.3723 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80800 -0.04709 -3.81002 7.61802 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568987 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0141 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6672 -0.7121 0.0879 -0.2219 0.0039 -0.8531 0.0010 -1.1229 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0301 0.2298 3.7653 0.2652 0.0101 0.3621 0.0024 0.3737 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82874 -0.07856 -3.83737 7.66611 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697173 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6567 -0.8120 0.1159 -0.3012 0.0080 -1.3124 0.0022 -1.8383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0378 0.2598 3.8353 0.2808 0.0301 0.4219 0.0076 0.3871 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13233 -8.36146 3.13182 -6.26415 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697183 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6567 -0.8120 0.1160 -0.3013 0.0080 -1.3132 0.0022 -1.8414 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0378 0.2604 3.8352 0.2810 0.0301 0.4219 0.0076 0.3869 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13212 -8.36194 3.13150 -6.26362 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.027761 :SUM : SUM OF EIGENVALUES = -766.000613038 :XSUM : SUM OF EIGENVALUES = -766.577265319 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1274557377 Phidc= 93.8326405062 Eimp-TrlogGimp= -42.9414204874 Tr(Sigma*G)/2-Phidc= -50.7051847685 = 17.5250290495 sum_i Sigma_oo(i)*n(i)/2= 43.367270708 *n/2= 44.0863203931 :EORB -29.8141013507 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.954334890 0.000000000 0.000000000 23.954334890 :1S 001: 1S -5586.651355337 Ry :2S 001: 2S -975.842860311 Ry :2PP001: 2P* -934.623346259 Ry :2P 001: 2P -814.978670094 Ry :3S 001: 3S -227.562205930 Ry :3PP001: 3P* -209.124535587 Ry :3P 001: 3P -182.925097603 Ry :3DD001: 3D* -152.196867371 Ry :3D 001: 3D -146.536149789 Ry :4S 001: 4S -47.857678639 Ry :4PP001: 4P* -40.081487659 Ry :4P 001: 4P -33.885016948 Ry :4DD001: 4D* -21.153489600 Ry :4D 001: 4D -20.003336041 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.113218220 0.000000000 0.000000000 -24.113218220 :1S 002: 1S -5586.651372046 Ry :2S 002: 2S -975.842877900 Ry :2PP002: 2P* -934.623363662 Ry :2P 002: 2P -814.978687616 Ry :3S 002: 3S -227.562223686 Ry :3PP002: 3P* -209.124553398 Ry :3P 002: 3P -182.925115243 Ry :3DD002: 3D* -152.196885240 Ry :3D 002: 3D -146.536167630 Ry :4S 002: 4S -47.857690770 Ry :4PP002: 4P* -40.081499679 Ry :4P 002: 4P -33.885028043 Ry :4DD002: 4D* -21.153500445 Ry :4D 002: 4D -20.003346599 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.492267094 0.000000000 0.000000000 94.492267094 :1S 003: 1S -1169.832098430 Ry :2S 003: 2S -157.442735820 Ry :2PP003: 2P* -143.181002218 Ry :2P 003: 2P -138.152991914 Ry :3S 003: 3S -23.441583199 Ry :3PP003: 3P* -18.262804560 Ry :3P 003: 3P -17.492041085 Ry :3DD003: 3D* -8.405197625 Ry :3D 003: 3D -8.270703374 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.785689442 0.000000000 0.000000000 86.785689442 :1S 004: 1S -1169.831817886 Ry :2S 004: 2S -157.442439497 Ry :2PP004: 2P* -143.180707376 Ry :2P 004: 2P -138.152696780 Ry :3S 004: 3S -23.441283868 Ry :3PP004: 3P* -18.262505063 Ry :3P 004: 3P -17.491741406 Ry :3DD004: 3D* -8.404896810 Ry :3D 004: 3D -8.270402493 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.699970340 0.000000000 0.000000000 94.699970340 :1S 005: 1S -1169.832099663 Ry :2S 005: 2S -157.442736951 Ry :2PP005: 2P* -143.181003352 Ry :2P 005: 2P -138.152993047 Ry :3S 005: 3S -23.441584657 Ry :3PP005: 3P* -18.262806016 Ry :3P 005: 3P -17.492042550 Ry :3DD005: 3D* -8.405199062 Ry :3D 005: 3D -8.270704814 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.660076771 0.000000000 0.000000000 86.660076771 :1S 006: 1S -1169.831818126 Ry :2S 006: 2S -157.442440343 Ry :2PP006: 2P* -143.180708111 Ry :2P 006: 2P -138.152697534 Ry :3S 006: 3S -23.441285935 Ry :3PP006: 3P* -18.262507120 Ry :3P 006: 3P -17.491743495 Ry :3DD006: 3D* -8.404898862 Ry :3D 006: 3D -8.270404557 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.761533786 0.000000000 0.000000000 265.761533786 :1S 007: 1S -36.591510626 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.587280060 0.000000000 0.000000000 266.587280060 :1S 008: 1S -36.591307834 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.787226119 0.000000000 0.000000000 265.787226119 :1S 009: 1S -36.591527364 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.569848768 0.000000000 0.000000000 266.569848768 :1S 010: 1S -36.591318537 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.644074625 -180.050021252 -180.062038045 -1.804728157 :1S 011: 1S -36.638236398 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634043881 -180.055541384 -180.042322560 1.805659759 :1S 012: 1S -36.638237173 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.718711 0.000000 5496469.109736 5504166.828447 :RTO002: 2 7697.711010 0.000000 5496469.114718 5504166.825727 :RTO003: 3 163.938056 0.000000 72195.838595 72359.776651 :RTO004: 4 163.918234 0.000000 72195.839395 72359.757629 :RTO005: 5 163.937815 0.000000 72195.838584 72359.776398 :RTO006: 6 163.917923 0.000000 72195.839330 72359.757253 :RTO007: 7 15.118758 0.000000 304.084543 319.203301 :RTO008: 8 15.117653 0.000000 304.084640 319.202293 :RTO009: 9 15.118737 0.000000 304.084552 319.203288 :RTO010: 10 15.117764 0.000000 304.084636 319.202400 :RTO011: 11 14.964549 0.000000 304.065512 319.030060 :RTO012: 12 14.964559 0.000000 304.065513 319.030072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2877340 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2343253 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2343256 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376525 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378860 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376768 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379510 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688862 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689784 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688868 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689868 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971729 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.02480 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711971 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335502 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378832 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376570 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378864 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688782 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689615 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689553 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970878 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005676 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005740 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000058 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000127 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000134 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000531 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000097 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000162 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000158 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000284 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000887 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000987 :DIS : CHARGE DISTANCE ( 0.0005740 for atom 2 spin 1) 0.0001194 :BIG check (qbig,qrms,qtot) 0.191D-03 0.157D-03 0.119D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 31 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.167E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 4.291E-04 % Step History 1 4.2624E-02 8.2296E-01 1.1742E-01 1.0000E+00 2 5.0254E-02 1.7028E+00 1.2870E-01 1.0000E+00 3 4.0099E-02 2.4074E-01 6.7333E-02 1.0000E+00 4 4.3135E-02 3.5317E+00 2.7059E-01 1.0000E+00 5 3.3287E-02 2.5519E+00 7.4753E-02 1.0000E+00 6 2.2420E-02 2.3992E-01 2.5004E-02 1.0000E+00 7 2.1572E-02 3.0987E+00 1.0848E-01 1.0000E+00 8 1.5955E-02 3.0987E+00 3.6793E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 23 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -5.403144E-04 0.000000E+00 -1.680857E-03 6.564204E+00 6.563834E+00 0.000000E+00 2 -3.787204E-04 0.000000E+00 -9.907550E-06 1.329467E+00 1.329267E+00 0.000000E+00 3 1.764298E-04 1.265853E-04 3.340585E-05 8.456128E-02 8.445227E-02 0.000000E+00 4 1.764298E-04 -1.265853E-04 8.190853E-04 1.625237E-02 1.630811E-02 0.000000E+00 5 2.280162E-05 0.000000E+00 -7.212686E-05 3.927708E-03 3.986721E-03 0.000000E+00 6 -6.682928E-06 0.000000E+00 -2.968842E-05 9.899350E-04 1.003052E-03 0.000000E+00 7 7.556838E-06 0.000000E+00 1.606580E-04 3.479353E-04 3.527584E-04 0.000000E+00 8 2.041491E-06 0.000000E+00 2.389729E-04 2.497941E-04 2.556521E-04 0.000000E+00 :INFO : / 0.242D+03 0.121D+05 :INFO : Ratio Explained 6.919E-07 Expected diagonalization 4.5734E+00 8.7838E-04 :INFO : Singular value 6.564E+00 Weight 1.000E+00 Projections 2.493E-04 -1.827E-03 :INFO : Singular value 1.329E+00 Weight 1.000E+00 Projections 7.545E-04 3.627E-04 :INFO : Singular value 8.445E-02 Weight 9.999E-01 Projections 1.064E-03 -3.168E-04 :INFO : Singular value 1.631E-02 Weight 9.971E-01 Projections 1.247E-03 5.143E-04 :INFO : Singular value 3.987E-03 Weight 9.537E-01 Projections 5.897E-05 1.690E-03 :INFO : Singular value 1.003E-03 Weight 5.660E-01 Projections 1.456E-03 -1.760E-04 :INFO : Singular value 3.527E-04 Weight 1.389E-01 Projections -4.580E-04 2.187E-04 :INFO : Singular value 2.556E-04 Weight 7.809E-02 Projections 1.068E-03 1.558E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 49.88 4.286E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 6.27 1.416E+03 :INFOA : Angle MSEC to MSR1 Cauchy 0.62 :INFO : Bounds 0.155D-01 0.200D+00 0.301D+01 0.155D-01 :DIRM : MEMORY 8/8 RESCALE 3.45 RED 0.706 PRED 0.037 NEXT 0.050 COND 7.88E-01 :INFOA : Angle MSEC to MSR1 Full 8.00 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.515E-06 |PRATT|= 3.002E-03 ANGLE= 82.1 DEGREES :DIRQ : |MSR1|= 3.600E-06 |PRATT|= 3.628E-03 ANGLE= 87.7 DEGREES :DIR : |MSR1|= 3.906E-06 |PRATT|= 4.709E-03 ANGLE= 86.4 DEGREES :MIX : MSR1 REGULARIZATION: 8.78E-04 GREED: 0.015 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2712011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335502 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376567 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378868 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689613 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688716 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689553 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970876 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.26692438 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.794 0.000 0.000 -6.794 partial forces :FOR002: 2.ATOM 6.847 0.000 0.000 6.847 partial forces :FOR003: 3.ATOM 2.847 0.000 0.000 2.847 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.831 0.000 0.000 2.831 partial forces :FOR006: 6.ATOM 2.549 0.000 0.000 2.549 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.209 0.000 0.000 -83.209 partial forces :FOR010: 10.ATOM 83.806 0.000 0.000 -83.806 partial forces :FOR011: 11.ATOM 84.666 59.867 59.864 0.830 partial forces :FOR012: 12.ATOM 84.655 59.856 59.858 -0.825 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.794 partial forces :FCA002: 2.ATOM 0.000 0.000 6.847 partial forces :FCA003: 3.ATOM 0.000 0.000 2.847 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.831 partial forces :FCA006: 6.ATOM 0.000 0.000 2.549 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.209 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.806 partial forces :FCA011: 11.ATOM 59.867 59.864 0.830 partial forces :FCA012: 12.ATOM 59.856 59.858 -0.825 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.793967983 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.846610808 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.847149927 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.533487542 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.830806304 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.549205517 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181288766 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.829427962 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.208886268 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.805567063 partial forces :FGL011: 11.ATOM 59.866943361 59.863598169 0.830073670 partial forces :FGL012: 12.ATOM 59.855753045 59.858496998 -0.824798115 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE113:113. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53432 *10**21 V / m**2 V20 TOT/SRF= 3.92684 -0.07047 V22 TOT/SRF= 0.00838 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25878 -0.00193 0.00000 -2.25856 0.00000 0.00000 -0.00193 -2.27554 0.00000 0.00000 -2.27576 0.00000 0.00000 0.00000 4.53432 0.00000 0.00000 4.53432 MAIN DIRECTIONS OF THE EFG 1.0000 0.1137 0.0000 -0.1137 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.5 :ETA001: ASYMM. ETA = 0.00379 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52325 *10**21 V / m**2 V20 TOT/SRF= 3.91725 -0.07050 V22 TOT/SRF= 0.00253 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25910 0.00195 0.00000 -2.25843 0.00000 0.00000 0.00195 -2.26415 0.00000 0.00000 -2.26482 0.00000 0.00000 0.00000 4.52325 0.00000 0.00000 4.52325 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3412 0.0000 0.3412 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.8 :ETA002: ASYMM. ETA = 0.00141 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00859 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21603 3.30285 0.00000 6.51030 0.00000 0.00000 3.30285 3.19885 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54372 *10**21 V / m**2 V20 TOT/SRF= -5.56352 -0.03583 V22 TOT/SRF= -0.01316 -0.00009 V22M TOT/SRF= 3.33159 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19894 3.33159 0.00000 -0.11952 0.00000 0.00000 3.33159 3.22526 0.00000 0.00000 6.54372 0.00000 0.00000 0.00000 -6.42419 0.00000 0.00000 -6.42419 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50913 *10**21 V / m**2 V20 TOT/SRF= -5.55570 -0.03580 V22 TOT/SRF= 0.01140 0.00009 V22M TOT/SRF= -3.30152 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30152 0.00000 6.50913 0.00000 0.00000 -3.30152 3.19619 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41517 0.00000 0.00000 -6.41517 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01215 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20027 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22458 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24785 *10**21 V / m**2 V20 TOT/SRF= 7.14285 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12411 0.07796 0.00000 -4.20189 0.00000 0.00000 0.07796 -4.12375 0.00000 0.00000 -4.04597 0.00000 0.00000 0.00000 8.24785 0.00000 0.00000 8.24785 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29612 *10**21 V / m**2 V20 TOT/SRF= 7.18465 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04571 0.00000 -4.10218 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29612 0.00000 0.00000 8.29612 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9172 0.0000 0.9172 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24716 *10**21 V / m**2 V20 TOT/SRF= 7.14225 0.51742 V22 TOT/SRF= 0.00136 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12222 -0.04748 0.00000 -4.07608 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17108 0.00000 0.00000 0.00000 8.24716 0.00000 0.00000 8.24716 MAIN DIRECTIONS OF THE EFG 1.0000 0.9718 0.0000 -0.9718 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29494 *10**21 V / m**2 V20 TOT/SRF= 7.18363 0.51784 V22 TOT/SRF= 0.00398 -0.00006 V22M TOT/SRF= -0.07895 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14349 -0.07895 0.00000 -4.06842 0.00000 0.00000 -0.07895 -4.15145 0.00000 0.00000 -4.22651 0.00000 0.00000 0.00000 8.29494 0.00000 0.00000 8.29494 MAIN DIRECTIONS OF THE EFG 1.0000 0.9509 0.0000 -0.9509 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75656 *10**21 V / m**2 V20 TOT/SRF= -5.94857 -0.47972 V22 TOT/SRF= 0.00012 -0.00000 V22M TOT/SRF= -9.32212 -0.87275 V21 TOT/SRF= -0.07627 -0.00080 V21M TOT/SRF= -0.11412 -0.00141 3.43453 -9.32212 -0.07627 12.75656 0.00000 0.00000 -9.32212 3.43429 -0.11412 0.00000 -5.86957 0.00000 -0.07627 -0.11412 -6.86882 0.00000 0.00000 -6.88699 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75667 *10**21 V / m**2 V20 TOT/SRF= -5.94801 -0.47971 V22 TOT/SRF= 0.00045 -0.00000 V22M TOT/SRF= -9.32254 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11665 0.00146 3.43453 -9.32254 0.07428 12.75667 0.00000 0.00000 -9.32254 3.43364 0.11665 0.00000 -5.87019 0.00000 0.07428 0.11665 -6.86817 0.00000 0.00000 -6.88648 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.744898616 0.000000000 0.000000000 -30.744898616 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.962126656 0.000000000 0.000000000 30.962126656 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.647693470 0.000000000 0.000000000 -91.647693470 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.253821866 0.000000000 0.000000000 -84.253821866 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.869531269 0.000000000 0.000000000 -91.869531269 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.111524066 0.000000000 0.000000000 -84.111524066 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.942571504 0.000000000 0.000000000 -348.942571504 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.416127541 0.000000000 0.000000000 -350.416127541 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.995641111 0.000000000 0.000000000 -348.995641111 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.375582879 0.000000000 0.000000000 -350.375582879 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309375473 239.916677051 239.924779576 2.634483227 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.289176935 239.911415722 239.901511193 -2.631181988 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254502E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254502E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254502E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254502E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534019E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534019E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540133E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540133E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534075E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534075E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540056E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540056E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234753E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234753E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212523E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212523E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235035E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8235035E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212592E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212592E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444551E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444551E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444537E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444537E-02 :DEN : DENSITY INTEGRAL = -154607.59393212 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 148 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 153 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 149 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 166 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 198 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 193 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984493 -6.2984465 -6.2984463 -6.2984440 -6.2981482 :EIG00006: -6.2981481 -6.2981467 -6.2981466 -3.6852820 -3.6852701 :EIG00011: -3.6852683 -3.6852632 -3.6852544 -3.6852530 -3.6852360 :EIG00016: -3.6852328 -3.6851885 -3.6851859 -3.6851852 -3.6851825 :EIG00021: -3.6851746 -3.6851699 -3.6851681 -3.6851671 -3.6851252 :EIG00026: -3.6850901 -3.6850741 -3.6850719 -3.6850652 -3.6850491 :EIG00031: -3.6850482 -3.6850330 -3.6784797 -3.6784745 -3.6784714 :EIG00036: -3.6784603 -3.6784352 -3.6784268 -3.6784257 -3.6784235 :EIG00041: -3.6771344 -3.6771219 -3.6771174 -3.6771144 -3.6771124 :EIG00046: -3.6771074 -3.6771036 -3.6771011 -3.6771001 -3.6770981 :EIG00051: -3.6770943 -3.6770924 -3.6770860 -3.6770797 -3.6770769 :EIG00056: -3.6770754 -3.6681541 -3.6681535 -3.6681511 -3.6681440 :EIG00061: -3.6681411 -3.6681281 -3.6681091 -3.6680879 -3.1243999 :EIG00066: -3.1243962 -3.1243953 -3.1243899 -3.1243749 -3.1243704 :EIG00071: -3.1243643 -3.1243583 -3.1230662 -3.1230641 -3.1230364 :EIG00076: -3.1230352 -3.1230253 -3.1230182 -3.1230181 -3.1230076 :EIG00081: -3.1184695 -3.1184426 -3.1184364 -3.1184030 -3.1183786 :EIG00086: -3.1183784 -3.1183607 -3.1183606 -1.9415855 -1.9413335 :EIG00091: -1.9409166 -1.9405485 -1.9377508 -1.9373921 -1.9370285 :EIG00096: -1.9369011 -1.9367816 -1.9367680 -1.9367081 -1.9365777 :EIG00101: -1.9358715 -1.9358683 -1.9358654 -1.9358639 -0.8931890 :EIG00106: -0.8923894 -0.8912750 -0.8905037 -0.8340960 -0.8340923 :EIG00111: -0.8339978 -0.8339948 -0.8016286 -0.8015882 -0.8015690 :EIG00116: -0.8014596 -0.8005853 -0.8005689 -0.8004660 -0.8004640 :EIG00121: -0.7471479 -0.7459531 -0.7415850 -0.7413387 -0.7413314 :EIG00126: -0.7392426 -0.7392413 -0.7339969 -0.7250810 -0.7229408 :EIG00131: -0.7229386 -0.7220327 -0.7205072 -0.7205061 -0.7196705 :EIG00136: -0.7195526 -0.6442099 -0.6442084 -0.6416860 -0.6416666 :EIG00141: -0.6372528 -0.6372151 -0.6322347 -0.6322203 -0.6277978 :EIG00146: -0.6277929 -0.6258212 -0.6258201 -0.6236678 -0.6236541 :EIG00151: -0.6223647 -0.6223209 -0.6200617 -0.6199442 -0.6176858 :EIG00156: -0.6174914 -0.6144555 -0.6142017 -0.6141062 -0.6119082 :EIG00161: -0.6090625 -0.6078731 -0.6042427 -0.6023627 -0.6017111 :EIG00166: -0.6014039 -0.6013438 -0.6011112 -0.6002948 -0.5980829 :EIG00171: -0.5979859 -0.5969844 -0.5964680 -0.5960799 -0.5960588 :EIG00176: -0.5947878 -0.5920157 -0.5919829 -0.5896719 -0.5896260 :EIG00181: -0.5799877 -0.5748090 -0.5740365 -0.5731638 -0.0333172 :EIG00186: -0.0333091 -0.0333079 -0.0332814 -0.0286483 -0.0286358 :EIG00191: -0.0286270 -0.0286222 0.0583951 0.0584022 0.0597150 :EIG00196: 0.0597154 0.1404241 0.1404433 0.1413011 0.1413652 :EIG00201: 0.1431652 0.1432200 0.1442017 0.1442123 0.1613223 :EIG00206: 0.1617593 0.1638464 0.1663409 0.1693384 0.1693400 :EIG00211: 0.1727000 0.1727003 0.1871956 0.1873960 0.1879499 :EIG00216: 0.1885502 0.1917643 0.1921151 0.1926134 0.1929910 :EIG00221: 0.2249207 0.2340684 0.2448109 0.2496252 0.2687175 :EIG00226: 0.2687951 0.2692719 0.2693068 0.2697303 0.2701789 :EIG00231: 0.2706984 0.2724187 0.3100160 0.3103163 0.3173825 :EIG00236: 0.3184656 0.3318088 0.3318608 0.3333539 0.3341431 :EIG00241: 0.3355974 0.3356917 0.3365070 0.3378084 0.3378873 :EIG00246: 0.3385360 0.3394148 0.3436096 0.3445683 0.3461158 :EIG00251: 0.3468750 0.3474539 0.3539494 0.3600965 0.3602226 :EIG00256: 0.3630719 0.3643178 0.3685908 0.3718429 0.3723164 :EIG00261: 0.3734609 0.3756358 0.3794730 0.3814642 0.3816043 :EIG00266: 0.3844520 0.3861480 0.3906828 0.3927516 0.3935335 :EIG00271: 0.3953794 0.3958031 0.3961229 0.3977654 0.3989683 :EIG00276: 0.3994468 0.3996333 0.3998013 0.4021462 0.4027114 :EIG00281: 0.4081890 0.4082899 0.4148017 0.4148155 0.4812163 :EIG00286: 0.4812513 0.4874234 0.4876070 0.4960376 0.4962352 :EIG00291: 0.5010859 0.5012837 0.5017586 0.5017740 0.5021714 :EIG00296: 0.5022398 0.5774050 0.5776983 0.5780616 0.5784527 :EIG00301: 0.5792999 0.5801944 0.5803615 0.5805405 0.6606174 :EIG00306: 0.6606319 0.6614195 0.6615500 0.6855955 0.6904275 :EIG00311: 0.6931765 0.6933425 0.7647656 0.7679552 0.7720282 :EIG00316: 0.7778172 0.7834836 0.7836825 0.7874655 0.7901617 :EIG00321: 0.7908744 0.7971460 0.8000699 0.8155266 0.8407455 :EIG00326: 0.8407790 0.8561707 0.8562332 0.8808895 0.8809623 :EIG00331: 0.8843808 0.8969178 0.9019295 0.9027055 0.9042116 :EIG00336: 0.9127611 0.9202483 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674196 0.9675805 0.9675955 0.9677936 0.9693755 :EIG00346: 0.9695711 0.9700418 0.9705070 0.9852647 1.0017437 :EIG00351: 1.0031767 1.0046683 1.0060745 1.0065271 1.0159637 :EIG00356: 1.0165666 1.0170456 1.0170709 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275846 1.0306410 1.0321957 :EIG00366: 1.0398944 1.0470371 1.0534115 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921088 1.1004724 1.1099162 :EIG00376: 1.1156496 1.1237266 1.1249737 1.1419224 1.1463122 :EIG00381: 1.1463731 1.1486980 1.1494052 1.1519414 1.1596140 :EIG00386: 1.1716780 1.1722439 1.1742391 1.1750682 1.1755547 :EIG00391: 1.1766489 1.1769399 1.1776101 1.1785900 1.1788258 :EIG00396: 1.1806076 1.1892180 1.1894064 1.1900298 1.1929700 :EIG00401: 1.1930103 1.1933958 1.1937951 1.1946782 1.2014057 :EIG00406: 1.2080554 1.2136308 1.2160303 1.2441305 1.2448545 :EIG00411: 1.2769014 1.2790449 1.2817688 1.2853729 1.2874004 :EIG00416: 1.2956481 1.2985681 1.3107007 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385177 1.3407836 1.3417332 1.3446652 :EIG00426: 1.3592800 1.3603444 1.3905414 1.4081769 1.4082326 :EIG00431: 1.4083402 1.4083450 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432729 1.4617344 1.4654173 1.4661015 1.4715767 :EIG00441: 1.4720391 1.4734900 1.4875442 1.4931532 1.4951301 :EIG00446: 1.4979936 1.4997816 1.5147351 1.5293018 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583237 1.5607393 1.5622449 :EIG00456: 1.5630293 1.5632118 1.5677025 1.5692607 1.5699751 :EIG00461: 1.5726794 1.5732942 1.5751042 1.5752090 1.5948407 :EIG00466: 1.5969394 1.6148308 1.6198065 1.6238502 1.6362286 :EIG00471: 1.6505706 1.6509102 1.6606216 1.6711898 1.6771351 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133804 1.7190938 1.7274701 1.7491780 1.7717103 :EIG00486: 1.7745237 1.8005956 1.8008868 1.8044253 1.8056191 :EIG00491: 1.8213619 1.8229414 1.8286192 1.8318782 1.8320339 :EIG00496: 1.8515393 1.8568162 1.8579726 1.8690395 1.8794948 :EIG00501: 1.8950682 1.9016389 1.9023795 1.9076951 1.9112166 :EIG00506: 1.9114466 1.9257789 1.9407359 1.9440972 1.9470049 :EIG00511: 1.9487440 1.9499830 1.9606619 1.9617350 1.9725518 :EIG00516: 1.9787575 1.9801228 1.9824907 1.9866892 1.9964405 :EIG00521: 2.0051104 2.0113795 2.0120327 2.0122303 2.0187625 :EIG00526: 2.0189830 2.0231433 2.0277016 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399897 2.0410359 2.0412011 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589164 :EIG00541: 2.0606335 2.0697571 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868185 2.0899038 2.0931707 2.0973734 2.0993030 :EIG00551: 2.1021390 2.1032073 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164075 2.1165691 2.1265013 :EIG00561: 2.1276941 2.1292694 2.1299266 2.1414370 2.1426959 :EIG00566: 2.1448558 2.1486837 2.1554529 2.1646422 2.1708493 :EIG00571: 2.1737103 2.1817064 2.1956786 2.1972355 2.2056453 :EIG00576: 2.2271994 2.2536514 2.2556467 2.2621884 2.2649456 :EIG00581: 2.2652229 2.2715575 2.2730251 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951268 2.2960662 2.2981218 :EIG00591: 2.2982659 2.3056891 2.3073657 2.3120467 2.3130776 :EIG00596: 2.3167562 2.3172439 2.3178632 2.3322187 2.3348103 :EIG00601: 2.3431153 2.3484460 2.3493512 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592366 2.3614929 2.3617297 2.3631054 :EIG00611: 2.3684988 2.3732381 2.3798245 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996199 2.3997770 2.4005982 2.4025616 :EIG00621: 2.4066483 2.4125241 2.4135098 2.4152637 2.4171930 :EIG00626: 2.4186600 2.4233362 2.4234353 2.4367452 2.4367648 :EIG00631: 2.4403736 2.4419818 2.4460384 2.4468422 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642555 2.4729478 2.4754662 :EIG00641: 2.4770098 2.4796628 2.4816429 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984493 -6.2984493 -6.2984465 -6.2984465 -6.2984463 -6.2984463 -6.2984440 -6.2984440 -6.2981482 -6.2981482 -6.2981481 -6.2981481 -6.2981467 -6.2981467 -6.2981466 -6.2981466 -3.8134829 -3.8134829 -3.8134571 -3.8134571 -3.8134448 -3.8134448 -3.8134178 -3.8134178 -3.8134173 -3.8134173 -3.8134075 -3.8134075 -3.8134045 -3.8134045 -3.8133997 -3.8133997 -3.8133117 -3.8133117 -3.8133065 -3.8133065 -3.8132969 -3.8132969 -3.8132893 -3.8132893 -3.8132367 -3.8132367 -3.8132314 -3.8132314 -3.8132305 -3.8132305 -3.8132296 -3.8132296 -3.8044763 -3.8044763 -3.8044634 -3.8044634 -3.8044580 -3.8044579 -3.8044515 -3.8044514 -3.8044486 -3.8044486 -3.8044462 -3.8044462 -3.8044435 -3.8044435 -3.8044283 -3.8044283 -3.7062424 -3.7062423 -3.7060843 -3.7060842 -3.7059629 -3.7059628 -3.7059403 -3.7059402 -3.7052193 -3.7052192 -3.7050967 -3.7050967 -3.7050949 -3.7050948 -3.7049317 -3.7049316 -3.5868070 -3.5868070 -3.5867861 -3.5867861 -3.5867713 -3.5867713 -3.5867513 -3.5867513 -3.5867199 -3.5867199 -3.5867100 -3.5867100 -3.5867075 -3.5867075 -3.5867042 -3.5867042 -3.5827059 -3.5827059 -3.5826914 -3.5826914 -3.5826887 -3.5826887 -3.5826565 -3.5826565 -3.5826415 -3.5826415 -3.5826336 -3.5826336 -3.5826322 -3.5826322 -3.5826304 -3.5826304 -3.5815417 -3.5815417 -3.5815333 -3.5815333 -3.5815227 -3.5815227 -3.5815206 -3.5815206 -3.5814982 -3.5814982 -3.5814864 -3.5814864 -3.5814843 -3.5814843 -3.5814786 -3.5814786 -3.5739751 -3.5739751 -3.5739631 -3.5739631 -3.5739588 -3.5739588 -3.5739539 -3.5739539 -3.5739501 -3.5739501 -3.5739470 -3.5739470 -3.5739409 -3.5739409 -3.5739198 -3.5739198 -2.8440766 -2.8440766 -2.8440205 -2.8440205 -2.8439884 -2.8439884 -2.8439290 -2.8439290 -2.8414977 -2.8414977 -2.8414554 -2.8414554 -2.8414464 -2.8414464 -2.8414352 -2.8414352 -2.8387099 -2.8387099 -2.8386493 -2.8386493 -2.8386147 -2.8386147 -2.8386013 -2.8386013 -2.8383614 -2.8383614 -2.8383506 -2.8383506 -2.8383175 -2.8383174 -2.8383033 -2.8383033 -1.9415853 -1.9415853 -1.9413323 -1.9413323 -1.9409134 -1.9409134 -1.9405433 -1.9405433 -1.9377504 -1.9377504 -1.9373900 -1.9373900 -1.9370257 -1.9370257 -1.9368995 -1.9368995 -1.9367815 -1.9367815 -1.9367678 -1.9367678 -1.9367071 -1.9367071 -1.9365747 -1.9365747 -1.9358715 -1.9358715 -1.9358683 -1.9358683 -1.9358654 -1.9358654 -1.9358639 -1.9358639 -0.8936232 -0.8936232 -0.8928248 -0.8928248 -0.8917157 -0.8917157 -0.8909511 -0.8909511 -0.8347695 -0.8347695 -0.8347665 -0.8347665 -0.8346663 -0.8346663 -0.8346649 -0.8346649 -0.8044202 -0.8044202 -0.8044048 -0.8044048 -0.8043633 -0.8043633 -0.8043211 -0.8043211 -0.7981008 -0.7981008 -0.7980703 -0.7980703 -0.7980565 -0.7980565 -0.7980431 -0.7980431 -0.7487167 -0.7487167 -0.7477085 -0.7477085 -0.7434978 -0.7434978 -0.7423186 -0.7423186 -0.7423119 -0.7423119 -0.7403298 -0.7403298 -0.7403117 -0.7403117 -0.7360580 -0.7360580 -0.7259951 -0.7259951 -0.7245927 -0.7245927 -0.7245802 -0.7245802 -0.7238141 -0.7238141 -0.7225077 -0.7225077 -0.7224668 -0.7224668 -0.7207740 -0.7207740 -0.7205635 -0.7205635 -0.6760848 -0.6760848 -0.6760803 -0.6760802 -0.6743452 -0.6743452 -0.6742918 -0.6742918 -0.6640006 -0.6640006 -0.6636392 -0.6636392 -0.6628791 -0.6628791 -0.6615415 -0.6615415 -0.6594315 -0.6594315 -0.6589923 -0.6589923 -0.6573403 -0.6573403 -0.6569184 -0.6569184 -0.6552324 -0.6552324 -0.6551351 -0.6551351 -0.6546181 -0.6546181 -0.6544659 -0.6544659 -0.6110512 -0.6110512 -0.6110479 -0.6110479 -0.6109161 -0.6109161 -0.6109138 -0.6109138 -0.5946729 -0.5946729 -0.5945425 -0.5945425 -0.5940236 -0.5940236 -0.5936224 -0.5936224 -0.5924821 -0.5924821 -0.5917522 -0.5917522 -0.5916121 -0.5916121 -0.5902600 -0.5902600 -0.5852590 -0.5852590 -0.5847232 -0.5847232 -0.5845042 -0.5845042 -0.5835805 -0.5835805 -0.5823643 -0.5823643 -0.5814367 -0.5814367 -0.5796354 -0.5796354 -0.5786339 -0.5786339 -0.5779998 -0.5779998 -0.5774486 -0.5774486 -0.5759080 -0.5759080 -0.5751560 -0.5751560 -0.5725185 -0.5725185 -0.5724428 -0.5724428 -0.5716962 -0.5716962 -0.5715998 -0.5715998 -0.5646739 -0.5646739 -0.5593534 -0.5593534 -0.5573901 -0.5573901 -0.5572762 -0.5572762 -0.0346075 -0.0346075 -0.0345985 -0.0345985 -0.0345980 -0.0345980 -0.0345755 -0.0345755 -0.0313201 -0.0313201 -0.0313097 -0.0313097 -0.0312989 -0.0312989 -0.0312978 -0.0312978 0.0589392 0.0589392 0.0589469 0.0589469 0.0603138 0.0603138 0.0603154 0.0603154 0.1326892 0.1326892 0.1326906 0.1326906 0.1329552 0.1329552 0.1329730 0.1329730 0.1462098 0.1462098 0.1462691 0.1462691 0.1464307 0.1464307 0.1464866 0.1464866 0.1579819 0.1579819 0.1583020 0.1583020 0.1600747 0.1600747 0.1621918 0.1621918 0.1725502 0.1725502 0.1727972 0.1727972 0.1734250 0.1734250 0.1739070 0.1739070 0.1748356 0.1748356 0.1755218 0.1755218 0.1757940 0.1757940 0.1758272 0.1758272 0.2055882 0.2055882 0.2059067 0.2059067 0.2064642 0.2064642 0.2069570 0.2069570 0.2285071 0.2285071 0.2366062 0.2366063 0.2455107 0.2455107 0.2490472 0.2490472 0.2603236 0.2603236 0.2607642 0.2607642 0.2628704 0.2628704 0.2650154 0.2650154 0.2730976 0.2730976 0.2733872 0.2733872 0.2740545 0.2740545 0.2743267 0.2743267 0.3098328 0.3098328 0.3101646 0.3101646 0.3169317 0.3169317 0.3180873 0.3180873 0.3312843 0.3312843 0.3317387 0.3317388 0.3333531 0.3333531 0.3338523 0.3338523 0.3338772 0.3338772 0.3344288 0.3344288 0.3357332 0.3357332 0.3369844 0.3369844 0.3387965 0.3387965 0.3394518 0.3394518 0.3401327 0.3401328 0.3442268 0.3442268 0.3447739 0.3447739 0.3455758 0.3455758 0.3465366 0.3465366 0.3474716 0.3474716 0.3542183 0.3542184 0.3583264 0.3583264 0.3586584 0.3586584 0.3615501 0.3615501 0.3626494 0.3626494 0.3691029 0.3691029 0.3719811 0.3719811 0.3723806 0.3723806 0.3734399 0.3734399 0.3756758 0.3756758 0.3779395 0.3779395 0.3799328 0.3799328 0.3807498 0.3807498 0.3842414 0.3842414 0.3846911 0.3846911 0.3906131 0.3906131 0.3920696 0.3920696 0.3925357 0.3925357 0.3946974 0.3946974 0.3949707 0.3949707 0.3969576 0.3969576 0.3970362 0.3970363 0.3989516 0.3989516 0.3999152 0.3999152 0.4001412 0.4001412 0.4009937 0.4009937 0.4021319 0.4021319 0.4037347 0.4037347 0.4081585 0.4081585 0.4083346 0.4083346 0.4147611 0.4147611 0.4148741 0.4148741 0.4707134 0.4707134 0.4771143 0.4771143 0.4848048 0.4848048 0.4885539 0.4885539 0.4903325 0.4903325 0.4939258 0.4939258 0.4985191 0.4985191 0.5006998 0.5006998 0.5085508 0.5085508 0.5094170 0.5094170 0.5125421 0.5125421 0.5159840 0.5159840 0.5613777 0.5613777 0.5619979 0.5619979 0.5625911 0.5625911 0.5627817 0.5627817 0.5922731 0.5922731 0.5929355 0.5929355 0.5934610 0.5934610 0.5935274 0.5935274 0.6645362 0.6645362 0.6645817 0.6645817 0.6653189 0.6653189 0.6653402 0.6653402 0.6900485 0.6900485 0.6951943 0.6951943 0.6982264 0.6982264 0.6985276 0.6985276 0.7647694 0.7647694 0.7683229 0.7683229 0.7720466 0.7720466 0.7779817 0.7779817 0.7839759 0.7839759 0.7864773 0.7864773 0.7918231 0.7918231 0.7945422 0.7945422 0.7949972 0.7949973 0.7972056 0.7972056 0.8014903 0.8014903 0.8155716 0.8155716 0.8408031 0.8408031 0.8408533 0.8408533 0.8563041 0.8563041 0.8563809 0.8563809 0.8810611 0.8810611 0.8811530 0.8811530 0.8843718 0.8843718 0.8968500 0.8968500 0.9021297 0.9021297 0.9029173 0.9029173 0.9042188 0.9042188 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583026 0.9583026 0.9673981 0.9673981 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732412 0.9732412 0.9734717 0.9734717 0.9739568 0.9739568 0.9744130 0.9744130 0.9852827 0.9852827 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059155 1.0059155 1.0064992 1.0064992 1.0159052 1.0159052 1.0160255 1.0160255 1.0173408 1.0173408 1.0182416 1.0182416 1.0221743 1.0221743 1.0223473 1.0223473 1.0225882 1.0225882 1.0226539 1.0226539 1.0277264 1.0277264 1.0307243 1.0307243 1.0324190 1.0324190 1.0401027 1.0401027 1.0473283 1.0473283 1.0535710 1.0535710 1.0563148 1.0563148 1.0564882 1.0564882 1.0772435 1.0772435 1.0779071 1.0779071 1.0921000 1.0921000 1.1004644 1.1004644 1.1098837 1.1098837 1.1155693 1.1155693 1.1228952 1.1228952 1.1257714 1.1257714 1.1420461 1.1420461 1.1461004 1.1461004 1.1462477 1.1462477 1.1488800 1.1488800 1.1496308 1.1496308 1.1523897 1.1523897 1.1598409 1.1598409 1.1717190 1.1717190 1.1722187 1.1722187 1.1742974 1.1742974 1.1747568 1.1747568 1.1757904 1.1757904 1.1768095 1.1768095 1.1768474 1.1768474 1.1777533 1.1777533 1.1787444 1.1787444 1.1789251 1.1789251 1.1806572 1.1806572 1.1890447 1.1890447 1.1893709 1.1893709 1.1900389 1.1900389 1.1927853 1.1927853 1.1931391 1.1931391 1.1934372 1.1934372 1.1938564 1.1938564 1.1948871 1.1948871 1.2014062 1.2014062 1.2083370 1.2083370 1.2134920 1.2134920 1.2163822 1.2163822 1.2440761 1.2440761 1.2449894 1.2449894 1.2768952 1.2768952 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956680 1.2956680 1.2985898 1.2985898 1.3107149 1.3107149 1.3244635 1.3244635 1.3273760 1.3273760 1.3351803 1.3351803 1.3384869 1.3384869 1.3408079 1.3408079 1.3417540 1.3417540 1.3446841 1.3446841 1.3592591 1.3592591 1.3603446 1.3603446 1.3905578 1.3905578 1.4082215 1.4082215 1.4082345 1.4082345 1.4083781 1.4083781 1.4083951 1.4083951 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603814 1.4603814 1.4656071 1.4656071 1.4665593 1.4665593 1.4699828 1.4699828 1.4713430 1.4713430 1.4721223 1.4721223 1.4825745 1.4825745 1.4877696 1.4877696 1.4938592 1.4938592 1.4948272 1.4948272 1.4968153 1.4968153 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232577 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043314.0399 1.0272 1.0271 1.0246 0.6742 1.2459 0.7311 1.2702 1.2703 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0222 -6.2015 5.8346 -3.1142 0.6194 -0.1454 13.9989 -3.6780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1454 0.2061 0.1393 0.2259 4.4238 0.4119 0.0410 0.2603 QXX QXY QYY QZZ UP TO R :VZZ001: -2.27712 -0.00193 -2.29095 4.56808 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043314.0399 1.0272 1.0271 1.0246 0.6742 1.2459 0.7311 1.2702 1.2704 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0223 -6.2011 5.8347 -3.1141 0.6198 -0.1453 13.9989 -3.6780 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1453 0.2062 0.1392 0.2257 4.4235 0.4118 0.0410 0.2600 QXX QXY QYY QZZ UP TO R :VZZ002: -2.28037 0.00195 -2.28826 4.56863 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537828 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9178 -1.9336 5.2508 -0.6198 0.0083 -0.5485 0.0014 -0.6556 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0341 0.3007 0.1573 0.2977 0.1524 0.2871 0.0128 0.2896 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20263 3.28248 3.18492 -6.38755 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538061 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9178 -1.9333 5.2506 -0.6195 0.0083 -0.5478 0.0014 -0.6528 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0340 0.3024 0.1574 0.2977 0.1528 0.2879 0.0128 0.2887 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18507 3.31141 3.21210 -6.39717 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537852 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4081 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9178 -1.9336 5.2507 -0.6198 0.0083 -0.5460 0.0014 -0.6536 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0341 0.3000 0.1573 0.2976 0.1524 0.2871 0.0128 0.2892 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20507 -3.28140 3.18331 -6.38838 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538119 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9178 -1.9333 5.2506 -0.6195 0.0082 -0.5523 0.0014 -0.6538 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0340 0.3026 0.1575 0.2974 0.1529 0.2877 0.0128 0.2884 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18708 -3.31098 3.21018 -6.39726 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568897 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6672 -0.7123 0.0851 -0.2276 0.0040 -0.8339 0.0010 -1.0946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0302 0.2345 3.7679 0.2665 0.0100 0.3610 0.0024 0.3717 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80969 0.07764 -3.80906 7.61874 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568988 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6673 -0.7120 0.0927 -0.2101 0.0040 -0.8314 0.0010 -1.0944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0300 0.2328 3.7605 0.2664 0.0100 0.3610 0.0024 0.3720 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82914 0.04527 -3.83728 7.66642 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568898 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6672 -0.7123 0.0865 -0.2241 0.0040 -0.8332 0.0010 -1.0931 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0302 0.2335 3.7665 0.2657 0.0100 0.3606 0.0024 0.3714 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80772 -0.04706 -3.80982 7.61755 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568993 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6673 -0.7121 0.0916 -0.2128 0.0040 -0.8323 0.0010 -1.0949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0301 0.2328 3.7616 0.2664 0.0100 0.3612 0.0024 0.3722 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82860 -0.07858 -3.83713 7.66574 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697148 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9512 0.0380 0.0097 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6567 -0.8120 0.0991 -0.3486 0.0081 -1.2974 0.0022 -1.8087 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0378 0.2661 3.8521 0.2812 0.0300 0.4199 0.0075 0.3853 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13156 -8.36037 3.13105 -6.26261 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697158 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6567 -0.8120 0.0980 -0.3524 0.0081 -1.2978 0.0022 -1.8098 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0378 0.2659 3.8532 0.2811 0.0300 0.4199 0.0075 0.3852 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13135 -8.36086 3.13073 -6.26208 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.010091 :SUM : SUM OF EIGENVALUES = -766.009358116 :XSUM : SUM OF EIGENVALUES = -766.573423507 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1243343156 Phidc= 93.8276938378 Eimp-TrlogGimp= -42.9597850654 Tr(Sigma*G)/2-Phidc= -50.7033595222 = 17.5245698083 sum_i Sigma_oo(i)*n(i)/2= 43.3643865043 *n/2= 44.0828410353 :EORB -29.8130281256 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.952315811 0.000000000 0.000000000 23.952315811 :1S 001: 1S -5586.651355632 Ry :2S 001: 2S -975.842860600 Ry :2PP001: 2P* -934.623346551 Ry :2P 001: 2P -814.978670384 Ry :3S 001: 3S -227.562206184 Ry :3PP001: 3P* -209.124535845 Ry :3P 001: 3P -182.925097855 Ry :3DD001: 3D* -152.196867632 Ry :3D 001: 3D -146.536150049 Ry :4S 001: 4S -47.857678797 Ry :4PP001: 4P* -40.081487816 Ry :4P 001: 4P -33.885017093 Ry :4DD001: 4D* -21.153489742 Ry :4D 001: 4D -20.003336179 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.114479572 0.000000000 0.000000000 -24.114479572 :1S 002: 1S -5586.651372445 Ry :2S 002: 2S -975.842878291 Ry :2PP002: 2P* -934.623364056 Ry :2P 002: 2P -814.978688009 Ry :3S 002: 3S -227.562224038 Ry :3PP002: 3P* -209.124553754 Ry :3P 002: 3P -182.925115593 Ry :3DD002: 3D* -152.196885600 Ry :3D 002: 3D -146.536167988 Ry :4S 002: 4S -47.857691016 Ry :4PP002: 4P* -40.081499924 Ry :4P 002: 4P -33.885028274 Ry :4DD002: 4D* -21.153500673 Ry :4D 002: 4D -20.003346823 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.494089562 0.000000000 0.000000000 94.494089562 :1S 003: 1S -1169.832098486 Ry :2S 003: 2S -157.442735880 Ry :2PP003: 2P* -143.181002278 Ry :2P 003: 2P -138.152991974 Ry :3S 003: 3S -23.441583262 Ry :3PP003: 3P* -18.262804624 Ry :3P 003: 3P -17.492041149 Ry :3DD003: 3D* -8.405197688 Ry :3D 003: 3D -8.270703438 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.786902320 0.000000000 0.000000000 86.786902320 :1S 004: 1S -1169.831817889 Ry :2S 004: 2S -157.442439503 Ry :2PP004: 2P* -143.180707382 Ry :2P 004: 2P -138.152696786 Ry :3S 004: 3S -23.441283870 Ry :3PP004: 3P* -18.262505065 Ry :3P 004: 3P -17.491741408 Ry :3DD004: 3D* -8.404896813 Ry :3D 004: 3D -8.270402496 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.700255361 0.000000000 0.000000000 94.700255361 :1S 005: 1S -1169.832099914 Ry :2S 005: 2S -157.442737181 Ry :2PP005: 2P* -143.181003585 Ry :2P 005: 2P -138.152993279 Ry :3S 005: 3S -23.441584856 Ry :3PP005: 3P* -18.262806215 Ry :3P 005: 3P -17.492042749 Ry :3DD005: 3D* -8.405199261 Ry :3D 005: 3D -8.270705013 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.660430669 0.000000000 0.000000000 86.660430669 :1S 006: 1S -1169.831817502 Ry :2S 006: 2S -157.442439750 Ry :2PP006: 2P* -143.180707513 Ry :2P 006: 2P -138.152696937 Ry :3S 006: 3S -23.441285383 Ry :3PP006: 3P* -18.262506568 Ry :3P 006: 3P -17.491742944 Ry :3DD006: 3D* -8.404898311 Ry :3D 006: 3D -8.270404006 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.761333380 0.000000000 0.000000000 265.761333380 :1S 007: 1S -36.591510816 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.587225250 0.000000000 0.000000000 266.587225250 :1S 008: 1S -36.591308386 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.787164491 0.000000000 0.000000000 265.787164491 :1S 009: 1S -36.591527690 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.569730325 0.000000000 0.000000000 266.569730325 :1S 010: 1S -36.591318142 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643793829 -180.049809735 -180.061852966 -1.804676233 :1S 011: 1S -36.638236449 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634093363 -180.055588163 -180.042343968 1.805838537 :1S 012: 1S -36.638237031 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.723656 0.000000 5496469.109841 5504166.833498 :RTO002: 2 7697.715761 0.000000 5496469.114832 5504166.830593 :RTO003: 3 163.938049 0.000000 72195.838594 72359.776644 :RTO004: 4 163.918229 0.000000 72195.839395 72359.757624 :RTO005: 5 163.937810 0.000000 72195.838585 72359.776396 :RTO006: 6 163.917927 0.000000 72195.839327 72359.757254 :RTO007: 7 15.118775 0.000000 304.084543 319.203318 :RTO008: 8 15.117675 0.000000 304.084640 319.202316 :RTO009: 9 15.118752 0.000000 304.084552 319.203303 :RTO010: 10 15.117765 0.000000 304.084635 319.202400 :RTO011: 11 14.964648 0.000000 304.065512 319.030160 :RTO012: 12 14.964655 0.000000 304.065513 319.030168 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2843842 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2325638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2325642 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378877 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376793 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379459 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688971 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689879 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688976 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689934 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971485 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00712 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2712011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335502 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376567 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378868 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689613 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688716 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689553 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970876 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007680 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007552 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000053 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000128 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000148 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000478 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000146 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000277 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000281 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000353 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000624 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000722 :DIS : CHARGE DISTANCE ( 0.0007680 for atom 1 spin 1) 0.0001413 :BIG check (qbig,qrms,qtot) 0.256D-03 0.206D-03 0.141D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 32 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 9.936E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 3.958E-04 % Step History 1 5.0254E-02 1.7028E+00 1.2870E-01 1.0000E+00 2 4.0099E-02 2.4074E-01 6.7333E-02 1.0000E+00 3 4.3135E-02 3.5317E+00 2.7059E-01 1.0000E+00 4 3.3287E-02 2.5519E+00 7.4753E-02 1.0000E+00 5 2.2420E-02 2.3992E-01 2.5004E-02 1.0000E+00 6 2.1572E-02 3.0987E+00 1.0848E-01 1.0000E+00 7 1.5955E-02 7.0603E-01 3.6793E-02 1.0000E+00 8 1.5494E-02 7.0603E-01 4.9860E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 24 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -1.197349E-04 7.604854E-04 5.048658E-04 4.399216E+00 4.399146E+00 0.000000E+00 2 -1.197349E-04 -7.604854E-04 1.809855E-04 3.448504E+00 3.448323E+00 0.000000E+00 3 -1.026074E-04 0.000000E+00 -3.560512E-04 1.126064E-01 1.124602E-01 0.000000E+00 4 1.105333E-04 0.000000E+00 -3.447188E-04 3.119838E-02 3.130076E-02 0.000000E+00 5 3.847803E-05 1.413584E-05 -1.464047E-04 4.483565E-03 4.529360E-03 0.000000E+00 6 3.847803E-05 -1.413584E-05 -3.625096E-04 2.358818E-03 2.435464E-03 0.000000E+00 7 1.436090E-05 0.000000E+00 3.784493E-04 9.674647E-04 9.801580E-04 0.000000E+00 8 -7.069346E-06 0.000000E+00 -1.912614E-06 6.649345E-04 6.777065E-04 0.000000E+00 :INFO : / 0.264D+03 0.367D+05 :INFO : Ratio Explained 2.877E-06 Expected diagonalization 6.6819E+00 2.8296E-04 :INFO : Singular value 4.399E+00 Weight 1.000E+00 Projections -3.663E-04 -2.029E-03 :INFO : Singular value 3.448E+00 Weight 1.000E+00 Projections 3.451E-03 1.735E-04 :INFO : Singular value 1.125E-01 Weight 1.000E+00 Projections 2.395E-04 5.192E-04 :INFO : Singular value 3.130E-02 Weight 9.999E-01 Projections -7.399E-05 1.999E-03 :INFO : Singular value 4.530E-03 Weight 9.961E-01 Projections 1.501E-03 -1.530E-04 :INFO : Singular value 2.436E-03 Weight 9.867E-01 Projections -4.682E-05 -2.761E-03 :INFO : Singular value 9.801E-04 Weight 9.231E-01 Projections 1.600E-03 -1.619E-03 :INFO : Singular value 6.776E-04 Weight 8.515E-01 Projections 2.534E-03 -2.157E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 154.99 6.364E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 151.56 4.700E+02 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.161D-01 0.200D+00 0.297D+01 0.161D-01 :DIRM : MEMORY 8/8 RESCALE 3.63 RED 0.893 PRED 0.050 NEXT 0.050 COND 2.12E-01 :INFOA : Angle MSEC to MSR1 Full 13.35 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.745E-06 |PRATT|= 2.690E-03 ANGLE= 94.3 DEGREES :DIRQ : |MSR1|= 1.026E-05 |PRATT|= 3.346E-03 ANGLE= 90.6 DEGREES :DIR : |MSR1|= 1.130E-05 |PRATT|= 4.294E-03 ANGLE= 91.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.83E-04 GREED: 0.016 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335501 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376581 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378864 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689616 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688717 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689553 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970877 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970876 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27457383 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.793 0.000 0.000 -6.793 partial forces :FOR002: 2.ATOM 6.848 0.000 0.000 6.848 partial forces :FOR003: 3.ATOM 2.846 0.000 0.000 2.846 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.831 0.000 0.000 2.831 partial forces :FOR006: 6.ATOM 2.549 0.000 0.000 2.549 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.806 0.000 0.000 -83.806 partial forces :FOR011: 11.ATOM 84.666 59.867 59.863 0.830 partial forces :FOR012: 12.ATOM 84.655 59.856 59.859 -0.825 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.793 partial forces :FCA002: 2.ATOM 0.000 0.000 6.848 partial forces :FCA003: 3.ATOM 0.000 0.000 2.846 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.831 partial forces :FCA006: 6.ATOM 0.000 0.000 2.549 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.806 partial forces :FCA011: 11.ATOM 59.867 59.863 0.830 partial forces :FCA012: 12.ATOM 59.856 59.859 -0.825 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.792582805 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.847647084 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.846396092 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.533080454 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.830724092 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.548906603 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181238124 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828902291 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.208476620 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.805852554 partial forces :FGL011: 11.ATOM 59.866867316 59.862926610 0.829806994 partial forces :FGL012: 12.ATOM 59.855827559 59.859167225 -0.825343451 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE114:114. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53412 *10**21 V / m**2 V20 TOT/SRF= 3.92666 -0.07047 V22 TOT/SRF= 0.00831 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25875 -0.00193 0.00000 -2.25852 0.00000 0.00000 -0.00193 -2.27537 0.00000 0.00000 -2.27560 0.00000 0.00000 0.00000 4.53412 0.00000 0.00000 4.53412 MAIN DIRECTIONS OF THE EFG 1.0000 0.1148 0.0000 -0.1148 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.5 :ETA001: ASYMM. ETA = 0.00377 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52358 *10**21 V / m**2 V20 TOT/SRF= 3.91754 -0.07050 V22 TOT/SRF= 0.00259 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25920 0.00195 0.00000 -2.25855 0.00000 0.00000 0.00195 -2.26438 0.00000 0.00000 -2.26504 0.00000 0.00000 0.00000 4.52358 0.00000 0.00000 4.52358 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3344 0.0000 0.3344 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.5 :ETA002: ASYMM. ETA = 0.00143 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00861 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21605 3.30285 0.00000 6.51030 0.00000 0.00000 3.30285 3.19882 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54374 *10**21 V / m**2 V20 TOT/SRF= -5.56354 -0.03583 V22 TOT/SRF= -0.01319 -0.00009 V22M TOT/SRF= 3.33160 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33160 0.00000 -0.11952 0.00000 0.00000 3.33160 3.22530 0.00000 0.00000 6.54374 0.00000 0.00000 0.00000 -6.42422 0.00000 0.00000 -6.42422 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50916 *10**21 V / m**2 V20 TOT/SRF= -5.55573 -0.03580 V22 TOT/SRF= 0.01138 0.00009 V22M TOT/SRF= -3.30154 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30154 0.00000 6.50916 0.00000 0.00000 -3.30154 3.19622 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41520 0.00000 0.00000 -6.41520 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01213 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20030 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22455 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42486 0.00000 0.00000 -6.42486 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24789 *10**21 V / m**2 V20 TOT/SRF= 7.14288 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12412 0.07796 0.00000 -4.20190 0.00000 0.00000 0.07796 -4.12377 0.00000 0.00000 -4.04599 0.00000 0.00000 0.00000 8.24789 0.00000 0.00000 8.24789 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29613 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29613 0.00000 0.00000 8.29613 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24717 *10**21 V / m**2 V20 TOT/SRF= 7.14226 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12223 -0.04748 0.00000 -4.07608 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17108 0.00000 0.00000 0.00000 8.24717 0.00000 0.00000 8.24717 MAIN DIRECTIONS OF THE EFG 1.0000 0.9719 0.0000 -0.9719 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29497 *10**21 V / m**2 V20 TOT/SRF= 7.18366 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14350 -0.07894 0.00000 -4.06844 0.00000 0.00000 -0.07894 -4.15147 0.00000 0.00000 -4.22653 0.00000 0.00000 0.00000 8.29497 0.00000 0.00000 8.29497 MAIN DIRECTIONS OF THE EFG 1.0000 0.9508 0.0000 -0.9508 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75660 *10**21 V / m**2 V20 TOT/SRF= -5.94859 -0.47972 V22 TOT/SRF= 0.00012 -0.00000 V22M TOT/SRF= -9.32214 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11412 -0.00141 3.43454 -9.32214 -0.07626 12.75660 0.00000 0.00000 -9.32214 3.43429 -0.11412 0.00000 -5.86958 0.00000 -0.07626 -0.11412 -6.86884 0.00000 0.00000 -6.88701 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75671 *10**21 V / m**2 V20 TOT/SRF= -5.94803 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32257 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43453 -9.32257 0.07428 12.75671 0.00000 0.00000 -9.32257 3.43366 0.11664 0.00000 -5.87021 0.00000 0.07428 0.11664 -6.86819 0.00000 0.00000 -6.88650 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.737281858 0.000000000 0.000000000 -30.737281858 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.968327113 0.000000000 0.000000000 30.968327113 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.658276442 0.000000000 0.000000000 -91.658276442 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.255698889 0.000000000 0.000000000 -84.255698889 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.871636442 0.000000000 0.000000000 -91.871636442 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.123508778 0.000000000 0.000000000 -84.123508778 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.942204530 0.000000000 0.000000000 -348.942204530 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.414661837 0.000000000 0.000000000 -350.414661837 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994128737 0.000000000 0.000000000 -348.994128737 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.375365549 0.000000000 0.000000000 -350.375365549 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309027019 239.916426470 239.924539360 2.634300571 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.288498734 239.910922971 239.901044058 -2.631249189 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254496E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254496E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254495E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254495E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534009E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534009E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540124E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540124E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534064E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534064E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540047E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540047E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234670E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234670E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212456E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212456E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234962E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234962E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212511E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212511E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444538E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444538E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444522E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444522E-02 :DEN : DENSITY INTEGRAL = -154607.59349090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 156 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 140 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 164 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 171 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 171 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 187 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 188 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 188 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984496 -6.2984469 -6.2984467 -6.2984443 -6.2981485 :EIG00006: -6.2981484 -6.2981470 -6.2981469 -3.6852826 -3.6852707 :EIG00011: -3.6852689 -3.6852638 -3.6852549 -3.6852536 -3.6852366 :EIG00016: -3.6852334 -3.6851892 -3.6851866 -3.6851859 -3.6851832 :EIG00021: -3.6851753 -3.6851705 -3.6851687 -3.6851679 -3.6851258 :EIG00026: -3.6850906 -3.6850746 -3.6850726 -3.6850659 -3.6850497 :EIG00031: -3.6850488 -3.6850337 -3.6784803 -3.6784751 -3.6784720 :EIG00036: -3.6784608 -3.6784359 -3.6784275 -3.6784264 -3.6784242 :EIG00041: -3.6771350 -3.6771224 -3.6771179 -3.6771148 -3.6771129 :EIG00046: -3.6771078 -3.6771040 -3.6771018 -3.6771007 -3.6770988 :EIG00051: -3.6770951 -3.6770933 -3.6770865 -3.6770804 -3.6770776 :EIG00056: -3.6770762 -3.6681546 -3.6681539 -3.6681516 -3.6681446 :EIG00061: -3.6681419 -3.6681288 -3.6681098 -3.6680885 -3.1244002 :EIG00066: -3.1243965 -3.1243956 -3.1243902 -3.1243752 -3.1243707 :EIG00071: -3.1243646 -3.1243586 -3.1230665 -3.1230644 -3.1230367 :EIG00076: -3.1230355 -3.1230256 -3.1230185 -3.1230184 -3.1230079 :EIG00081: -3.1184698 -3.1184429 -3.1184366 -3.1184032 -3.1183788 :EIG00086: -3.1183787 -3.1183610 -3.1183609 -1.9415853 -1.9413333 :EIG00091: -1.9409164 -1.9405483 -1.9377506 -1.9373919 -1.9370281 :EIG00096: -1.9369007 -1.9367814 -1.9367679 -1.9367082 -1.9365778 :EIG00101: -1.9358713 -1.9358681 -1.9358653 -1.9358638 -0.8931892 :EIG00106: -0.8923897 -0.8912753 -0.8905039 -0.8340963 -0.8340926 :EIG00111: -0.8339980 -0.8339951 -0.8016289 -0.8015884 -0.8015693 :EIG00116: -0.8014599 -0.8005855 -0.8005692 -0.8004663 -0.8004642 :EIG00121: -0.7471480 -0.7459531 -0.7415850 -0.7413388 -0.7413314 :EIG00126: -0.7392426 -0.7392414 -0.7339970 -0.7250811 -0.7229408 :EIG00131: -0.7229387 -0.7220328 -0.7205072 -0.7205061 -0.7196706 :EIG00136: -0.7195526 -0.6442098 -0.6442083 -0.6416859 -0.6416664 :EIG00141: -0.6372527 -0.6372150 -0.6322346 -0.6322202 -0.6277977 :EIG00146: -0.6277928 -0.6258210 -0.6258199 -0.6236676 -0.6236540 :EIG00151: -0.6223645 -0.6223208 -0.6200616 -0.6199440 -0.6176857 :EIG00156: -0.6174913 -0.6144554 -0.6142016 -0.6141061 -0.6119081 :EIG00161: -0.6090624 -0.6078730 -0.6042426 -0.6023626 -0.6017110 :EIG00166: -0.6014038 -0.6013437 -0.6011111 -0.6002947 -0.5980828 :EIG00171: -0.5979858 -0.5969844 -0.5964679 -0.5960798 -0.5960587 :EIG00176: -0.5947877 -0.5920157 -0.5919829 -0.5896718 -0.5896260 :EIG00181: -0.5799877 -0.5748089 -0.5740364 -0.5731637 -0.0333175 :EIG00186: -0.0333094 -0.0333082 -0.0332816 -0.0286486 -0.0286361 :EIG00191: -0.0286273 -0.0286225 0.0583949 0.0584019 0.0597148 :EIG00196: 0.0597152 0.1404239 0.1404431 0.1413009 0.1413650 :EIG00201: 0.1431650 0.1432198 0.1442015 0.1442121 0.1613222 :EIG00206: 0.1617592 0.1638463 0.1663408 0.1693384 0.1693399 :EIG00211: 0.1726999 0.1727002 0.1871953 0.1873957 0.1879496 :EIG00216: 0.1885499 0.1917641 0.1921148 0.1926131 0.1929907 :EIG00221: 0.2249205 0.2340682 0.2448107 0.2496250 0.2687174 :EIG00226: 0.2687949 0.2692717 0.2693066 0.2697301 0.2701788 :EIG00231: 0.2706983 0.2724185 0.3100159 0.3103161 0.3173822 :EIG00236: 0.3184654 0.3318087 0.3318608 0.3333537 0.3341430 :EIG00241: 0.3355972 0.3356914 0.3365068 0.3378082 0.3378872 :EIG00246: 0.3385359 0.3394145 0.3436093 0.3445682 0.3461156 :EIG00251: 0.3468748 0.3474538 0.3539491 0.3600964 0.3602225 :EIG00256: 0.3630718 0.3643177 0.3685906 0.3718428 0.3723163 :EIG00261: 0.3734608 0.3756356 0.3794729 0.3814640 0.3816042 :EIG00266: 0.3844518 0.3861478 0.3906827 0.3927515 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977653 0.3989681 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021462 0.4027114 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148154 0.4812162 :EIG00286: 0.4812512 0.4874233 0.4876069 0.4960375 0.4962351 :EIG00291: 0.5010858 0.5012836 0.5017584 0.5017737 0.5021711 :EIG00296: 0.5022396 0.5774047 0.5776981 0.5780614 0.5784524 :EIG00301: 0.5792996 0.5801941 0.5803613 0.5805403 0.6606172 :EIG00306: 0.6606316 0.6614192 0.6615498 0.6855954 0.6904274 :EIG00311: 0.6931763 0.6933423 0.7647656 0.7679551 0.7720282 :EIG00316: 0.7778172 0.7834835 0.7836825 0.7874653 0.7901616 :EIG00321: 0.7908743 0.7971459 0.8000699 0.8155266 0.8407455 :EIG00326: 0.8407790 0.8561707 0.8562332 0.8808895 0.8809623 :EIG00331: 0.8843808 0.8969179 0.9019295 0.9027055 0.9042115 :EIG00336: 0.9127611 0.9202482 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674196 0.9675805 0.9675956 0.9677936 0.9693752 :EIG00346: 0.9695708 0.9700415 0.9705067 0.9852646 1.0017437 :EIG00351: 1.0031767 1.0046683 1.0060745 1.0065271 1.0159637 :EIG00356: 1.0165666 1.0170456 1.0170709 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275847 1.0306410 1.0321958 :EIG00366: 1.0398945 1.0470371 1.0534114 1.0561942 1.0563241 :EIG00371: 1.0772449 1.0778158 1.0921088 1.1004725 1.1099163 :EIG00376: 1.1156496 1.1237266 1.1249737 1.1419224 1.1463122 :EIG00381: 1.1463731 1.1486980 1.1494053 1.1519414 1.1596141 :EIG00386: 1.1716781 1.1722439 1.1742392 1.1750683 1.1755548 :EIG00391: 1.1766490 1.1769400 1.1776101 1.1785900 1.1788258 :EIG00396: 1.1806077 1.1892180 1.1894064 1.1900299 1.1929701 :EIG00401: 1.1930103 1.1933958 1.1937951 1.1946783 1.2014057 :EIG00406: 1.2080554 1.2136308 1.2160303 1.2441305 1.2448545 :EIG00411: 1.2769014 1.2790449 1.2817687 1.2853729 1.2874004 :EIG00416: 1.2956481 1.2985680 1.3107007 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385177 1.3407835 1.3417332 1.3446651 :EIG00426: 1.3592800 1.3603444 1.3905413 1.4081767 1.4082324 :EIG00431: 1.4083400 1.4083448 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432728 1.4617344 1.4654172 1.4661014 1.4715767 :EIG00441: 1.4720390 1.4734899 1.4875441 1.4931531 1.4951301 :EIG00446: 1.4979936 1.4997816 1.5147350 1.5293017 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583236 1.5607392 1.5622448 :EIG00456: 1.5630292 1.5632117 1.5677024 1.5692606 1.5699750 :EIG00461: 1.5726793 1.5732941 1.5751041 1.5752089 1.5948406 :EIG00466: 1.5969394 1.6148307 1.6198065 1.6238501 1.6362286 :EIG00471: 1.6505706 1.6509101 1.6606216 1.6711897 1.6771350 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133804 1.7190938 1.7274701 1.7491780 1.7717103 :EIG00486: 1.7745237 1.8005956 1.8008868 1.8044253 1.8056191 :EIG00491: 1.8213618 1.8229414 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515393 1.8568161 1.8579726 1.8690395 1.8794948 :EIG00501: 1.8950682 1.9016389 1.9023794 1.9076950 1.9112166 :EIG00506: 1.9114466 1.9257788 1.9407358 1.9440972 1.9470049 :EIG00511: 1.9487439 1.9499830 1.9606619 1.9617350 1.9725518 :EIG00516: 1.9787574 1.9801228 1.9824907 1.9866892 1.9964404 :EIG00521: 2.0051104 2.0113795 2.0120326 2.0122303 2.0187625 :EIG00526: 2.0189830 2.0231433 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589164 :EIG00541: 2.0606334 2.0697571 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868184 2.0899038 2.0931706 2.0973734 2.0993029 :EIG00551: 2.1021390 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164074 2.1165691 2.1265013 :EIG00561: 2.1276941 2.1292694 2.1299265 2.1414369 2.1426959 :EIG00566: 2.1448557 2.1486837 2.1554529 2.1646422 2.1708493 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056453 :EIG00576: 2.2271994 2.2536514 2.2556467 2.2621883 2.2649456 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981218 :EIG00591: 2.2982659 2.3056891 2.3073656 2.3120467 2.3130776 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431153 2.3484460 2.3493512 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592366 2.3614929 2.3617297 2.3631054 :EIG00611: 2.3684987 2.3732381 2.3798245 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996199 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066482 2.4125240 2.4135098 2.4152637 2.4171930 :EIG00626: 2.4186599 2.4233362 2.4234352 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468422 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642554 2.4729477 2.4754661 :EIG00641: 2.4770097 2.4796628 2.4816429 2.4861022 2.4889151 :EIG00646: 2.4889921 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984496 -6.2984496 -6.2984469 -6.2984469 -6.2984467 -6.2984467 -6.2984443 -6.2984443 -6.2981485 -6.2981485 -6.2981484 -6.2981484 -6.2981470 -6.2981470 -6.2981469 -6.2981469 -3.8134835 -3.8134835 -3.8134577 -3.8134577 -3.8134453 -3.8134453 -3.8134185 -3.8134185 -3.8134179 -3.8134179 -3.8134079 -3.8134079 -3.8134051 -3.8134051 -3.8134005 -3.8134005 -3.8133123 -3.8133123 -3.8133071 -3.8133071 -3.8132975 -3.8132975 -3.8132899 -3.8132899 -3.8132374 -3.8132374 -3.8132321 -3.8132321 -3.8132312 -3.8132312 -3.8132303 -3.8132303 -3.8044768 -3.8044768 -3.8044638 -3.8044638 -3.8044583 -3.8044583 -3.8044522 -3.8044522 -3.8044494 -3.8044494 -3.8044468 -3.8044468 -3.8044442 -3.8044442 -3.8044291 -3.8044291 -3.7062427 -3.7062426 -3.7060846 -3.7060845 -3.7059632 -3.7059632 -3.7059406 -3.7059405 -3.7052196 -3.7052196 -3.7050971 -3.7050970 -3.7050952 -3.7050952 -3.7049320 -3.7049319 -3.5868076 -3.5868076 -3.5867867 -3.5867867 -3.5867719 -3.5867719 -3.5867519 -3.5867519 -3.5867205 -3.5867205 -3.5867106 -3.5867106 -3.5867081 -3.5867081 -3.5867049 -3.5867049 -3.5827065 -3.5827065 -3.5826920 -3.5826920 -3.5826893 -3.5826893 -3.5826571 -3.5826571 -3.5826422 -3.5826422 -3.5826342 -3.5826342 -3.5826329 -3.5826329 -3.5826311 -3.5826311 -3.5815422 -3.5815422 -3.5815338 -3.5815338 -3.5815231 -3.5815231 -3.5815212 -3.5815212 -3.5814989 -3.5814989 -3.5814871 -3.5814871 -3.5814850 -3.5814850 -3.5814794 -3.5814794 -3.5739757 -3.5739757 -3.5739635 -3.5739635 -3.5739593 -3.5739593 -3.5739547 -3.5739546 -3.5739508 -3.5739508 -3.5739477 -3.5739477 -3.5739417 -3.5739417 -3.5739205 -3.5739205 -2.8440769 -2.8440769 -2.8440208 -2.8440208 -2.8439887 -2.8439887 -2.8439293 -2.8439293 -2.8414980 -2.8414980 -2.8414557 -2.8414557 -2.8414467 -2.8414467 -2.8414355 -2.8414355 -2.8387102 -2.8387101 -2.8386496 -2.8386496 -2.8386150 -2.8386149 -2.8386016 -2.8386016 -2.8383617 -2.8383616 -2.8383509 -2.8383508 -2.8383177 -2.8383177 -2.8383036 -2.8383036 -1.9415851 -1.9415851 -1.9413321 -1.9413321 -1.9409133 -1.9409133 -1.9405432 -1.9405432 -1.9377501 -1.9377501 -1.9373897 -1.9373897 -1.9370253 -1.9370253 -1.9368991 -1.9368991 -1.9367813 -1.9367813 -1.9367678 -1.9367678 -1.9367071 -1.9367071 -1.9365748 -1.9365748 -1.9358713 -1.9358713 -1.9358681 -1.9358681 -1.9358653 -1.9358653 -1.9358638 -1.9358638 -0.8936234 -0.8936234 -0.8928250 -0.8928250 -0.8917160 -0.8917160 -0.8909514 -0.8909514 -0.8347698 -0.8347698 -0.8347668 -0.8347668 -0.8346666 -0.8346666 -0.8346651 -0.8346651 -0.8044205 -0.8044205 -0.8044051 -0.8044051 -0.8043636 -0.8043636 -0.8043214 -0.8043214 -0.7981010 -0.7981010 -0.7980706 -0.7980706 -0.7980567 -0.7980567 -0.7980433 -0.7980433 -0.7487167 -0.7487167 -0.7477085 -0.7477085 -0.7434978 -0.7434978 -0.7423186 -0.7423186 -0.7423120 -0.7423120 -0.7403298 -0.7403298 -0.7403117 -0.7403117 -0.7360581 -0.7360581 -0.7259951 -0.7259951 -0.7245928 -0.7245928 -0.7245802 -0.7245802 -0.7238142 -0.7238141 -0.7225077 -0.7225077 -0.7224668 -0.7224668 -0.7207740 -0.7207740 -0.7205635 -0.7205635 -0.6760847 -0.6760847 -0.6760801 -0.6760801 -0.6743451 -0.6743451 -0.6742917 -0.6742917 -0.6640006 -0.6640006 -0.6636391 -0.6636391 -0.6628790 -0.6628790 -0.6615414 -0.6615414 -0.6594314 -0.6594314 -0.6589923 -0.6589923 -0.6573402 -0.6573402 -0.6569183 -0.6569183 -0.6552323 -0.6552323 -0.6551350 -0.6551350 -0.6546180 -0.6546180 -0.6544658 -0.6544658 -0.6110511 -0.6110511 -0.6110478 -0.6110478 -0.6109160 -0.6109160 -0.6109136 -0.6109136 -0.5946728 -0.5946728 -0.5945424 -0.5945424 -0.5940236 -0.5940235 -0.5936223 -0.5936223 -0.5924820 -0.5924820 -0.5917520 -0.5917520 -0.5916121 -0.5916121 -0.5902600 -0.5902600 -0.5852588 -0.5852588 -0.5847230 -0.5847230 -0.5845041 -0.5845041 -0.5835804 -0.5835804 -0.5823642 -0.5823642 -0.5814367 -0.5814367 -0.5796353 -0.5796353 -0.5786338 -0.5786338 -0.5779997 -0.5779997 -0.5774486 -0.5774486 -0.5759079 -0.5759079 -0.5751559 -0.5751559 -0.5725184 -0.5725184 -0.5724427 -0.5724427 -0.5716960 -0.5716960 -0.5715998 -0.5715998 -0.5646738 -0.5646738 -0.5593534 -0.5593534 -0.5573900 -0.5573900 -0.5572761 -0.5572761 -0.0346077 -0.0346077 -0.0345988 -0.0345988 -0.0345984 -0.0345984 -0.0345758 -0.0345758 -0.0313204 -0.0313204 -0.0313100 -0.0313100 -0.0312992 -0.0312992 -0.0312981 -0.0312981 0.0589390 0.0589390 0.0589467 0.0589467 0.0603135 0.0603135 0.0603152 0.0603152 0.1326891 0.1326891 0.1326904 0.1326904 0.1329550 0.1329551 0.1329728 0.1329728 0.1462096 0.1462096 0.1462689 0.1462689 0.1464305 0.1464305 0.1464864 0.1464864 0.1579818 0.1579818 0.1583019 0.1583019 0.1600746 0.1600746 0.1621917 0.1621917 0.1725500 0.1725500 0.1727971 0.1727971 0.1734248 0.1734248 0.1739067 0.1739067 0.1748353 0.1748354 0.1755216 0.1755216 0.1757939 0.1757939 0.1758271 0.1758271 0.2055879 0.2055879 0.2059064 0.2059064 0.2064639 0.2064639 0.2069567 0.2069567 0.2285069 0.2285069 0.2366061 0.2366061 0.2455105 0.2455105 0.2490470 0.2490470 0.2603235 0.2603235 0.2607640 0.2607640 0.2628703 0.2628703 0.2650152 0.2650153 0.2730975 0.2730975 0.2733871 0.2733871 0.2740544 0.2740544 0.2743265 0.2743265 0.3098326 0.3098326 0.3101644 0.3101644 0.3169315 0.3169315 0.3180870 0.3180870 0.3312842 0.3312842 0.3317386 0.3317387 0.3333529 0.3333529 0.3338522 0.3338522 0.3338770 0.3338770 0.3344286 0.3344286 0.3357330 0.3357330 0.3369842 0.3369842 0.3387963 0.3387963 0.3394517 0.3394517 0.3401325 0.3401325 0.3442265 0.3442265 0.3447737 0.3447737 0.3455756 0.3455756 0.3465364 0.3465364 0.3474714 0.3474714 0.3542181 0.3542181 0.3583263 0.3583263 0.3586582 0.3586583 0.3615500 0.3615500 0.3626492 0.3626493 0.3691027 0.3691027 0.3719810 0.3719810 0.3723805 0.3723805 0.3734398 0.3734398 0.3756756 0.3756756 0.3779394 0.3779394 0.3799327 0.3799327 0.3807497 0.3807497 0.3842412 0.3842412 0.3846909 0.3846909 0.3906130 0.3906130 0.3920695 0.3920695 0.3925356 0.3925356 0.3946973 0.3946973 0.3949706 0.3949706 0.3969575 0.3969575 0.3970362 0.3970362 0.3989515 0.3989515 0.3999150 0.3999150 0.4001410 0.4001410 0.4009936 0.4009936 0.4021319 0.4021319 0.4037346 0.4037346 0.4081584 0.4081584 0.4083345 0.4083345 0.4147610 0.4147610 0.4148740 0.4148740 0.4707133 0.4707133 0.4771142 0.4771142 0.4848047 0.4848047 0.4885538 0.4885538 0.4903324 0.4903324 0.4939257 0.4939257 0.4985189 0.4985190 0.5006995 0.5006995 0.5085506 0.5085506 0.5094168 0.5094168 0.5125419 0.5125419 0.5159838 0.5159838 0.5613774 0.5613774 0.5619976 0.5619976 0.5625909 0.5625909 0.5627815 0.5627815 0.5922728 0.5922728 0.5929352 0.5929352 0.5934607 0.5934607 0.5935271 0.5935271 0.6645359 0.6645359 0.6645814 0.6645815 0.6653186 0.6653186 0.6653399 0.6653399 0.6900483 0.6900483 0.6951942 0.6951942 0.6982262 0.6982262 0.6985274 0.6985274 0.7647695 0.7647695 0.7683228 0.7683228 0.7720466 0.7720466 0.7779816 0.7779816 0.7839759 0.7839759 0.7864772 0.7864772 0.7918229 0.7918229 0.7945420 0.7945420 0.7949971 0.7949971 0.7972055 0.7972055 0.8014902 0.8014902 0.8155716 0.8155716 0.8408031 0.8408031 0.8408533 0.8408533 0.8563041 0.8563041 0.8563809 0.8563809 0.8810611 0.8810611 0.8811530 0.8811530 0.8843719 0.8843719 0.8968501 0.8968501 0.9021297 0.9021297 0.9029173 0.9029173 0.9042188 0.9042188 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583026 0.9583026 0.9673981 0.9673982 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732409 0.9732409 0.9734714 0.9734714 0.9739565 0.9739565 0.9744127 0.9744127 0.9852826 0.9852826 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059155 1.0059155 1.0064991 1.0064991 1.0159052 1.0159052 1.0160255 1.0160255 1.0173408 1.0173408 1.0182416 1.0182416 1.0221743 1.0221743 1.0223473 1.0223473 1.0225882 1.0225882 1.0226540 1.0226540 1.0277265 1.0277265 1.0307243 1.0307243 1.0324190 1.0324190 1.0401028 1.0401028 1.0473283 1.0473283 1.0535709 1.0535709 1.0563148 1.0563148 1.0564881 1.0564881 1.0772435 1.0772435 1.0779071 1.0779071 1.0921001 1.0921001 1.1004645 1.1004645 1.1098838 1.1098838 1.1155693 1.1155693 1.1228951 1.1228951 1.1257714 1.1257714 1.1420461 1.1420461 1.1461004 1.1461004 1.1462477 1.1462477 1.1488800 1.1488800 1.1496309 1.1496309 1.1523897 1.1523897 1.1598409 1.1598409 1.1717190 1.1717190 1.1722187 1.1722187 1.1742974 1.1742974 1.1747568 1.1747568 1.1757904 1.1757904 1.1768096 1.1768096 1.1768475 1.1768475 1.1777533 1.1777533 1.1787444 1.1787444 1.1789252 1.1789252 1.1806573 1.1806573 1.1890448 1.1890448 1.1893709 1.1893709 1.1900390 1.1900390 1.1927853 1.1927853 1.1931392 1.1931392 1.1934372 1.1934372 1.1938564 1.1938564 1.1948872 1.1948872 1.2014063 1.2014063 1.2083370 1.2083370 1.2134920 1.2134920 1.2163822 1.2163822 1.2440761 1.2440761 1.2449894 1.2449894 1.2768952 1.2768952 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107148 1.3107148 1.3244634 1.3244634 1.3273760 1.3273760 1.3351802 1.3351803 1.3384869 1.3384869 1.3408079 1.3408079 1.3417540 1.3417540 1.3446841 1.3446841 1.3592591 1.3592591 1.3603446 1.3603446 1.3905577 1.3905577 1.4082213 1.4082213 1.4082343 1.4082343 1.4083779 1.4083779 1.4083949 1.4083949 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603814 1.4603814 1.4656071 1.4656071 1.4665593 1.4665593 1.4699827 1.4699827 1.4713430 1.4713430 1.4721222 1.4721222 1.4825744 1.4825744 1.4877695 1.4877695 1.4938592 1.4938592 1.4948272 1.4948272 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232722 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043414.0399 1.0272 1.0271 1.0246 0.6742 1.2466 0.7313 1.2698 1.2700 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0294 -6.1796 5.8411 -3.1107 0.2165 -0.3630 13.9999 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1383 0.1993 0.1328 0.2142 4.8269 0.4236 0.0400 0.2515 QXX QXY QYY QZZ UP TO R :VZZ001: -2.33064 -0.00195 -2.34443 4.67508 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232722 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043414.0399 1.0272 1.0271 1.0246 0.6742 1.2466 0.7313 1.2698 1.2700 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0292 -6.1802 5.8411 -3.1107 0.2152 -0.3650 13.9999 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1385 0.1982 0.1328 0.2144 4.8282 0.4234 0.0400 0.2517 QXX QXY QYY QZZ UP TO R :VZZ002: -2.33376 0.00197 -2.34162 4.67538 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9189 -1.9326 5.2504 -0.6199 0.0116 -0.3992 0.0017 -0.5653 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0331 0.2917 0.1576 0.2969 0.1491 0.2798 0.0126 0.2827 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20269 3.28214 3.18498 -6.38767 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538070 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9189 -1.9323 5.2506 -0.6195 0.0115 -0.4008 0.0017 -0.5598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0329 0.2923 0.1574 0.2960 0.1496 0.2802 0.0125 0.2818 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18509 3.31100 3.21212 -6.39721 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537848 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9188 -1.9326 5.2504 -0.6199 0.0115 -0.4022 0.0017 -0.5671 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0331 0.2915 0.1577 0.2969 0.1492 0.2800 0.0126 0.2824 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20512 -3.28107 3.18338 -6.38850 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538131 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9189 -1.9322 5.2507 -0.6195 0.0115 -0.4015 0.0017 -0.5584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0329 0.2931 0.1574 0.2962 0.1496 0.2802 0.0125 0.2819 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18711 -3.31057 3.21018 -6.39729 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568927 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8531 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6692 -0.7115 0.1930 -0.1176 0.0030 -1.1171 0.0007 -1.5226 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0282 0.2192 3.6601 0.2583 0.0111 0.3806 0.0027 0.3921 QXX QXY QYY QZZ UP TO R :VZZ007: -3.81025 0.07768 -3.80962 7.61987 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.569014 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6691 -0.7113 0.1937 -0.1173 0.0030 -1.1203 0.0007 -1.5220 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0282 0.2165 3.6595 0.2580 0.0111 0.3801 0.0027 0.3922 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82968 0.04522 -3.83783 7.66752 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568925 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8531 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6691 -0.7115 0.1889 -0.1197 0.0030 -1.1221 0.0007 -1.5271 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0283 0.2191 3.6642 0.2580 0.0111 0.3801 0.0027 0.3916 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80831 -0.04701 -3.81037 7.61868 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.569021 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6691 -0.7113 0.1967 -0.1160 0.0030 -1.1175 0.0007 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0282 0.2181 3.6565 0.2582 0.0111 0.3806 0.0027 0.3926 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82915 -0.07863 -3.83769 7.66684 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697141 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6572 -0.8117 0.1988 -0.1863 0.0062 -1.6761 0.0018 -2.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0373 0.2627 3.7524 0.2739 0.0318 0.4250 0.0080 0.3950 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13086 -8.36118 3.13035 -6.26121 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697149 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6572 -0.8117 0.1996 -0.1856 0.0062 -1.6755 0.0018 -2.2397 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0373 0.2627 3.7515 0.2740 0.0318 0.4251 0.0080 0.3952 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13065 -8.36165 3.13002 -6.26067 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.011861 :SUM : SUM OF EIGENVALUES = -766.007309597 :XSUM : SUM OF EIGENVALUES = -766.592447365 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1229984325 Phidc= 93.8593095212 Eimp-TrlogGimp= -42.9604157088 Tr(Sigma*G)/2-Phidc= -50.7363110886 = 17.5242105897 sum_i Sigma_oo(i)*n(i)/2= 43.3637838855 *n/2= 44.0967910416 :EORB -29.832403291 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.947314088 0.000000000 0.000000000 23.947314088 :1S 001: 1S -5586.651358204 Ry :2S 001: 2S -975.842862922 Ry :2PP001: 2P* -934.623348931 Ry :2P 001: 2P -814.978672727 Ry :3S 001: 3S -227.562207997 Ry :3PP001: 3P* -209.124537698 Ry :3P 001: 3P -182.925099648 Ry :3DD001: 3D* -152.196869526 Ry :3D 001: 3D -146.536151923 Ry :4S 001: 4S -47.857679866 Ry :4PP001: 4P* -40.081488882 Ry :4P 001: 4P -33.885018086 Ry :4DD001: 4D* -21.153490725 Ry :4D 001: 4D -20.003337140 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.118443502 0.000000000 0.000000000 -24.118443502 :1S 002: 1S -5586.651373910 Ry :2S 002: 2S -975.842879515 Ry :2PP002: 2P* -934.623365334 Ry :2P 002: 2P -814.978689252 Ry :3S 002: 3S -227.562224843 Ry :3PP002: 3P* -209.124554589 Ry :3P 002: 3P -182.925116385 Ry :3DD002: 3D* -152.196886465 Ry :3D 002: 3D -146.536168838 Ry :4S 002: 4S -47.857691411 Ry :4PP002: 4P* -40.081500320 Ry :4P 002: 4P -33.885028642 Ry :4DD002: 4D* -21.153501040 Ry :4D 002: 4D -20.003347181 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.503438391 0.000000000 0.000000000 94.503438391 :1S 003: 1S -1169.832098766 Ry :2S 003: 2S -157.442736130 Ry :2PP003: 2P* -143.181002533 Ry :2P 003: 2P -138.152992228 Ry :3S 003: 3S -23.441583454 Ry :3PP003: 3P* -18.262804816 Ry :3P 003: 3P -17.492041339 Ry :3DD003: 3D* -8.405197881 Ry :3D 003: 3D -8.270703630 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.788547660 0.000000000 0.000000000 86.788547660 :1S 004: 1S -1169.831817357 Ry :2S 004: 2S -157.442439061 Ry :2PP004: 2P* -143.180706923 Ry :2P 004: 2P -138.152696331 Ry :3S 004: 3S -23.441283616 Ry :3PP004: 3P* -18.262504810 Ry :3P 004: 3P -17.491741158 Ry :3DD004: 3D* -8.404896556 Ry :3D 004: 3D -8.270402241 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.702211409 0.000000000 0.000000000 94.702211409 :1S 005: 1S -1169.832098236 Ry :2S 005: 2S -157.442735597 Ry :2PP005: 2P* -143.181001987 Ry :2P 005: 2P -138.152991684 Ry :3S 005: 3S -23.441583388 Ry :3PP005: 3P* -18.262804747 Ry :3P 005: 3P -17.492041284 Ry :3DD005: 3D* -8.405197798 Ry :3D 005: 3D -8.270703552 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.671212354 0.000000000 0.000000000 86.671212354 :1S 006: 1S -1169.831817792 Ry :2S 006: 2S -157.442440027 Ry :2PP006: 2P* -143.180707791 Ry :2P 006: 2P -138.152697215 Ry :3S 006: 3S -23.441285671 Ry :3PP006: 3P* -18.262506855 Ry :3P 006: 3P -17.491743232 Ry :3DD006: 3D* -8.404898597 Ry :3D 006: 3D -8.270404292 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.761758546 0.000000000 0.000000000 265.761758546 :1S 007: 1S -36.591511601 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586573350 0.000000000 0.000000000 266.586573350 :1S 008: 1S -36.591307991 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786674886 0.000000000 0.000000000 265.786674886 :1S 009: 1S -36.591527385 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570077908 0.000000000 0.000000000 266.570077908 :1S 010: 1S -36.591318755 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643667860 -180.050032992 -180.061452968 -1.804537544 :1S 011: 1S -36.638237423 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.633818544 -180.055078928 -180.042464505 1.805844295 :1S 012: 1S -36.638237473 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.722069 0.000000 5496469.110815 5504166.832884 :RTO002: 2 7697.714870 0.000000 5496469.115462 5504166.830332 :RTO003: 3 163.938086 0.000000 72195.838597 72359.776684 :RTO004: 4 163.918294 0.000000 72195.839385 72359.757679 :RTO005: 5 163.937859 0.000000 72195.838578 72359.776436 :RTO006: 6 163.917995 0.000000 72195.839327 72359.757323 :RTO007: 7 15.118791 0.000000 304.084544 319.203335 :RTO008: 8 15.117670 0.000000 304.084640 319.202310 :RTO009: 9 15.118746 0.000000 304.084552 319.203298 :RTO010: 10 15.117772 0.000000 304.084636 319.202408 :RTO011: 11 14.964646 0.000000 304.065512 319.030158 :RTO012: 12 14.964638 0.000000 304.065513 319.030151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2845655 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2327088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2327085 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376662 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378972 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376747 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379584 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5689269 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5690139 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5689246 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5690214 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971413 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00889 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335501 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376581 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378864 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689616 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688717 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689553 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970877 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970876 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006568 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006426 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000069 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000139 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000098 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000534 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000473 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000577 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000594 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000674 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000551 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000619 :DIS : CHARGE DISTANCE ( 0.0006568 for atom 1 spin 1) 0.0001321 :BIG check (qbig,qrms,qtot) 0.219D-03 0.177D-03 0.132D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 33 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 7.604E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 2.830E-04 % Step History 1 4.0099E-02 2.4074E-01 6.7333E-02 1.0000E+00 2 4.3135E-02 3.5317E+00 2.7059E-01 1.0000E+00 3 3.3287E-02 2.5519E+00 7.4753E-02 1.0000E+00 4 2.2420E-02 2.3992E-01 2.5004E-02 1.0000E+00 5 2.1572E-02 3.0987E+00 1.0848E-01 1.0000E+00 6 1.5955E-02 7.0603E-01 3.6793E-02 1.0000E+00 7 1.5494E-02 8.9259E-01 4.9860E-02 1.0000E+00 8 1.6065E-02 8.9259E-01 5.0472E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 25 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -1.387036E-03 0.000000E+00 2.592147E-04 4.937753E+00 4.937267E+00 0.000000E+00 2 -9.812982E-05 4.842383E-04 -6.076597E-04 2.277641E+00 2.277179E+00 0.000000E+00 3 -9.812982E-05 -4.842383E-04 -1.910570E-03 6.675951E-01 6.669112E-01 0.000000E+00 4 1.376843E-04 0.000000E+00 -1.535636E-04 9.223446E-02 9.208021E-02 0.000000E+00 5 -3.070841E-05 4.298154E-05 6.083773E-04 1.670071E-02 1.672126E-02 0.000000E+00 6 -3.070841E-05 -4.298154E-05 3.646497E-04 6.920161E-03 7.119293E-03 0.000000E+00 7 -4.472895E-05 0.000000E+00 8.220941E-05 7.963853E-04 8.058588E-04 0.000000E+00 8 -1.206953E-06 0.000000E+00 -1.956219E-04 3.592159E-04 3.628026E-04 0.000000E+00 :INFO : / 0.222D+03 0.356D+04 :INFO : Ratio Explained 2.189E-06 Expected diagonalization 6.2947E+00 1.6076E-03 :INFO : Singular value 4.937E+00 Weight 1.000E+00 Projections 1.650E-03 -1.418E-03 :INFO : Singular value 2.277E+00 Weight 1.000E+00 Projections 1.746E-03 -1.623E-04 :INFO : Singular value 6.669E-01 Weight 1.000E+00 Projections -3.135E-04 -5.204E-04 :INFO : Singular value 9.208E-02 Weight 9.997E-01 Projections 9.306E-04 4.593E-05 :INFO : Singular value 1.672E-02 Weight 9.908E-01 Projections 3.233E-04 2.190E-03 :INFO : Singular value 7.119E-03 Weight 9.515E-01 Projections 6.664E-05 2.136E-04 :INFO : Singular value 8.059E-04 Weight 2.009E-01 Projections 5.778E-04 2.110E-04 :INFO : Singular value 3.628E-04 Weight 4.845E-02 Projections -2.511E-04 -2.169E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 158.65 5.971E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 157.25 1.149E+03 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.190D-01 0.200D+00 0.207D+01 0.190D-01 :DIRM : MEMORY 8/8 RESCALE 3.77 RED 0.736 PRED 0.050 NEXT 0.073 COND 6.02E-01 :INFOA : Angle MSEC to MSR1 Full 52.16 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.711E-06 |PRATT|= 2.140E-03 ANGLE= 125.3 DEGREES :DIRQ : |MSR1|= 3.100E-06 |PRATT|= 2.393E-03 ANGLE= 91.6 DEGREES :DIR : |MSR1|= 3.541E-06 |PRATT|= 3.210E-03 ANGLE= 101.8 DEGREES :MIX : MSR1 REGULARIZATION: 1.61E-03 GREED: 0.019 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376578 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378862 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688783 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689619 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689552 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970879 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970878 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.29177572 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.790 0.000 0.000 -6.790 partial forces :FOR002: 2.ATOM 6.850 0.000 0.000 6.850 partial forces :FOR003: 3.ATOM 2.845 0.000 0.000 2.845 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.831 0.000 0.000 2.831 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.180 0.000 0.000 -83.180 partial forces :FOR008: 8.ATOM 83.828 0.000 0.000 -83.828 partial forces :FOR009: 9.ATOM 83.207 0.000 0.000 -83.207 partial forces :FOR010: 10.ATOM 83.805 0.000 0.000 -83.805 partial forces :FOR011: 11.ATOM 84.666 59.866 59.863 0.830 partial forces :FOR012: 12.ATOM 84.655 59.856 59.859 -0.825 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.790 partial forces :FCA002: 2.ATOM 0.000 0.000 6.850 partial forces :FCA003: 3.ATOM 0.000 0.000 2.845 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.831 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.180 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.828 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.207 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.805 partial forces :FCA011: 11.ATOM 59.866 59.863 0.830 partial forces :FCA012: 12.ATOM 59.856 59.859 -0.825 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.789967770 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.849883611 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.845161949 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532848771 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.830574967 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547703576 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.180445984 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828088487 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207453851 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.805287641 partial forces :FGL011: 11.ATOM 59.866393478 59.863086392 0.829763027 partial forces :FGL012: 12.ATOM 59.855844043 59.858579553 -0.825404894 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE115:115. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53414 *10**21 V / m**2 V20 TOT/SRF= 3.92668 -0.07047 V22 TOT/SRF= 0.00833 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25874 -0.00193 0.00000 -2.25852 0.00000 0.00000 -0.00193 -2.27540 0.00000 0.00000 -2.27562 0.00000 0.00000 0.00000 4.53414 0.00000 0.00000 4.53414 MAIN DIRECTIONS OF THE EFG 1.0000 0.1142 0.0000 -0.1142 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.5 :ETA001: ASYMM. ETA = 0.00377 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52346 *10**21 V / m**2 V20 TOT/SRF= 3.91743 -0.07050 V22 TOT/SRF= 0.00258 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25915 0.00195 0.00000 -2.25850 0.00000 0.00000 0.00195 -2.26431 0.00000 0.00000 -2.26496 0.00000 0.00000 0.00000 4.52346 0.00000 0.00000 4.52346 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3350 0.0000 0.3350 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.5 :ETA002: ASYMM. ETA = 0.00143 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00861 0.00009 V22M TOT/SRF= 3.30286 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21605 3.30286 0.00000 6.51031 0.00000 0.00000 3.30286 3.19883 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54374 *10**21 V / m**2 V20 TOT/SRF= -5.56354 -0.03583 V22 TOT/SRF= -0.01318 -0.00009 V22M TOT/SRF= 3.33160 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19893 3.33160 0.00000 -0.11952 0.00000 0.00000 3.33160 3.22529 0.00000 0.00000 6.54374 0.00000 0.00000 0.00000 -6.42422 0.00000 0.00000 -6.42422 MAIN DIRECTIONS OF THE EFG 1.0000 0.9961 0.0000 -0.9961 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50915 *10**21 V / m**2 V20 TOT/SRF= -5.55572 -0.03580 V22 TOT/SRF= 0.01138 0.00009 V22M TOT/SRF= -3.30154 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30154 0.00000 6.50915 0.00000 0.00000 -3.30154 3.19622 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41519 0.00000 0.00000 -6.41519 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01213 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20030 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22456 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24789 *10**21 V / m**2 V20 TOT/SRF= 7.14288 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12412 0.07796 0.00000 -4.20190 0.00000 0.00000 0.07796 -4.12376 0.00000 0.00000 -4.04598 0.00000 0.00000 0.00000 8.24789 0.00000 0.00000 8.24789 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29613 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29613 0.00000 0.00000 8.29613 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24717 *10**21 V / m**2 V20 TOT/SRF= 7.14226 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12223 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24717 0.00000 0.00000 8.24717 MAIN DIRECTIONS OF THE EFG 1.0000 0.9719 0.0000 -0.9719 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29497 *10**21 V / m**2 V20 TOT/SRF= 7.18366 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14350 -0.07894 0.00000 -4.06844 0.00000 0.00000 -0.07894 -4.15147 0.00000 0.00000 -4.22653 0.00000 0.00000 0.00000 8.29497 0.00000 0.00000 8.29497 MAIN DIRECTIONS OF THE EFG 1.0000 0.9508 0.0000 -0.9508 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75660 *10**21 V / m**2 V20 TOT/SRF= -5.94858 -0.47972 V22 TOT/SRF= 0.00012 -0.00000 V22M TOT/SRF= -9.32214 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11412 -0.00141 3.43454 -9.32214 -0.07626 12.75660 0.00000 0.00000 -9.32214 3.43429 -0.11412 0.00000 -5.86959 0.00000 -0.07626 -0.11412 -6.86883 0.00000 0.00000 -6.88701 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75671 *10**21 V / m**2 V20 TOT/SRF= -5.94802 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32257 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43453 -9.32257 0.07428 12.75671 0.00000 0.00000 -9.32257 3.43365 0.11664 0.00000 -5.87022 0.00000 0.07428 0.11664 -6.86818 0.00000 0.00000 -6.88649 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.749815177 0.000000000 0.000000000 -30.749815177 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.960552853 0.000000000 0.000000000 30.960552853 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.655298133 0.000000000 0.000000000 -91.655298133 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.252745637 0.000000000 0.000000000 -84.252745637 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.873192910 0.000000000 0.000000000 -91.873192910 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.125204689 0.000000000 0.000000000 -84.125204689 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.943208501 0.000000000 0.000000000 -348.943208501 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.415636039 0.000000000 0.000000000 -350.415636039 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994323995 0.000000000 0.000000000 -348.994323995 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.375535206 0.000000000 0.000000000 -350.375535206 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309392258 239.916694011 239.924781734 2.634904018 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.289410438 239.911562651 239.901703870 -2.630327423 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254497E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254497E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254496E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254496E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534011E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534011E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540126E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540126E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534066E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534066E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540048E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540048E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234682E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234682E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212465E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212465E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234969E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234969E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212521E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212521E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444539E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444539E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444524E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444524E-02 :DEN : DENSITY INTEGRAL = -154607.59321908 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 147 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 140 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 147 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 139 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 166 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 175 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 178 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 196 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 192 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984498 -6.2984471 -6.2984469 -6.2984445 -6.2981487 :EIG00006: -6.2981486 -6.2981472 -6.2981471 -3.6852829 -3.6852710 :EIG00011: -3.6852693 -3.6852642 -3.6852553 -3.6852539 -3.6852369 :EIG00016: -3.6852337 -3.6851896 -3.6851870 -3.6851863 -3.6851835 :EIG00021: -3.6851756 -3.6851709 -3.6851691 -3.6851682 -3.6851262 :EIG00026: -3.6850909 -3.6850749 -3.6850729 -3.6850663 -3.6850500 :EIG00031: -3.6850492 -3.6850341 -3.6784806 -3.6784754 -3.6784723 :EIG00036: -3.6784611 -3.6784362 -3.6784278 -3.6784267 -3.6784245 :EIG00041: -3.6771353 -3.6771228 -3.6771182 -3.6771152 -3.6771133 :EIG00046: -3.6771082 -3.6771044 -3.6771022 -3.6771010 -3.6770992 :EIG00051: -3.6770955 -3.6770937 -3.6770869 -3.6770808 -3.6770780 :EIG00056: -3.6770766 -3.6681549 -3.6681542 -3.6681519 -3.6681449 :EIG00061: -3.6681423 -3.6681291 -3.6681101 -3.6680889 -3.1244004 :EIG00066: -3.1243967 -3.1243958 -3.1243904 -3.1243754 -3.1243709 :EIG00071: -3.1243648 -3.1243588 -3.1230667 -3.1230646 -3.1230368 :EIG00076: -3.1230357 -3.1230258 -3.1230187 -3.1230186 -3.1230081 :EIG00081: -3.1184699 -3.1184430 -3.1184368 -3.1184034 -3.1183790 :EIG00086: -3.1183788 -3.1183612 -3.1183610 -1.9415854 -1.9413334 :EIG00091: -1.9409165 -1.9405484 -1.9377507 -1.9373920 -1.9370282 :EIG00096: -1.9369008 -1.9367815 -1.9367680 -1.9367083 -1.9365779 :EIG00101: -1.9358714 -1.9358682 -1.9358654 -1.9358639 -0.8931891 :EIG00106: -0.8923895 -0.8912752 -0.8905038 -0.8340961 -0.8340924 :EIG00111: -0.8339979 -0.8339950 -0.8016288 -0.8015883 -0.8015691 :EIG00116: -0.8014597 -0.8005854 -0.8005690 -0.8004661 -0.8004641 :EIG00121: -0.7471479 -0.7459530 -0.7415849 -0.7413387 -0.7413313 :EIG00126: -0.7392425 -0.7392413 -0.7339969 -0.7250810 -0.7229407 :EIG00131: -0.7229386 -0.7220327 -0.7205071 -0.7205061 -0.7196705 :EIG00136: -0.7195526 -0.6442098 -0.6442084 -0.6416860 -0.6416665 :EIG00141: -0.6372528 -0.6372151 -0.6322347 -0.6322202 -0.6277977 :EIG00146: -0.6277929 -0.6258211 -0.6258201 -0.6236677 -0.6236540 :EIG00151: -0.6223646 -0.6223209 -0.6200617 -0.6199441 -0.6176858 :EIG00156: -0.6174913 -0.6144555 -0.6142017 -0.6141061 -0.6119082 :EIG00161: -0.6090624 -0.6078730 -0.6042427 -0.6023627 -0.6017111 :EIG00166: -0.6014039 -0.6013438 -0.6011112 -0.6002948 -0.5980829 :EIG00171: -0.5979859 -0.5969844 -0.5964680 -0.5960798 -0.5960588 :EIG00176: -0.5947877 -0.5920157 -0.5919829 -0.5896719 -0.5896260 :EIG00181: -0.5799877 -0.5748090 -0.5740365 -0.5731638 -0.0333175 :EIG00186: -0.0333094 -0.0333081 -0.0332816 -0.0286486 -0.0286360 :EIG00191: -0.0286273 -0.0286224 0.0583950 0.0584020 0.0597149 :EIG00196: 0.0597152 0.1404239 0.1404431 0.1413009 0.1413651 :EIG00201: 0.1431650 0.1432198 0.1442015 0.1442121 0.1613222 :EIG00206: 0.1617593 0.1638463 0.1663408 0.1693384 0.1693399 :EIG00211: 0.1726999 0.1727002 0.1871955 0.1873959 0.1879497 :EIG00216: 0.1885500 0.1917642 0.1921149 0.1926132 0.1929908 :EIG00221: 0.2249206 0.2340683 0.2448108 0.2496250 0.2687173 :EIG00226: 0.2687949 0.2692717 0.2693066 0.2697302 0.2701788 :EIG00231: 0.2706983 0.2724186 0.3100160 0.3103163 0.3173824 :EIG00236: 0.3184655 0.3318088 0.3318608 0.3333539 0.3341431 :EIG00241: 0.3355972 0.3356915 0.3365069 0.3378082 0.3378873 :EIG00246: 0.3385360 0.3394146 0.3436095 0.3445683 0.3461157 :EIG00251: 0.3468749 0.3474539 0.3539493 0.3600965 0.3602226 :EIG00256: 0.3630718 0.3643177 0.3685908 0.3718429 0.3723164 :EIG00261: 0.3734609 0.3756357 0.3794729 0.3814641 0.3816042 :EIG00266: 0.3844519 0.3861478 0.3906828 0.3927516 0.3935335 :EIG00271: 0.3953794 0.3958031 0.3961229 0.3977654 0.3989683 :EIG00276: 0.3994468 0.3996333 0.3998013 0.4021463 0.4027115 :EIG00281: 0.4081890 0.4082899 0.4148017 0.4148155 0.4812162 :EIG00286: 0.4812512 0.4874233 0.4876069 0.4960375 0.4962351 :EIG00291: 0.5010858 0.5012836 0.5017583 0.5017737 0.5021711 :EIG00296: 0.5022395 0.5774047 0.5776981 0.5780614 0.5784524 :EIG00301: 0.5792996 0.5801941 0.5803613 0.5805403 0.6606171 :EIG00306: 0.6606316 0.6614192 0.6615497 0.6855953 0.6904273 :EIG00311: 0.6931763 0.6933423 0.7647656 0.7679551 0.7720282 :EIG00316: 0.7778172 0.7834834 0.7836825 0.7874653 0.7901616 :EIG00321: 0.7908743 0.7971459 0.8000699 0.8155266 0.8407455 :EIG00326: 0.8407790 0.8561707 0.8562332 0.8808895 0.8809623 :EIG00331: 0.8843808 0.8969178 0.9019295 0.9027055 0.9042115 :EIG00336: 0.9127611 0.9202482 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674196 0.9675805 0.9675955 0.9677936 0.9693752 :EIG00346: 0.9695708 0.9700415 0.9705067 0.9852646 1.0017437 :EIG00351: 1.0031767 1.0046683 1.0060744 1.0065271 1.0159637 :EIG00356: 1.0165666 1.0170456 1.0170709 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275846 1.0306410 1.0321957 :EIG00366: 1.0398944 1.0470371 1.0534114 1.0561942 1.0563241 :EIG00371: 1.0772449 1.0778157 1.0921088 1.1004724 1.1099162 :EIG00376: 1.1156496 1.1237266 1.1249737 1.1419224 1.1463122 :EIG00381: 1.1463731 1.1486980 1.1494052 1.1519414 1.1596140 :EIG00386: 1.1716781 1.1722439 1.1742391 1.1750682 1.1755547 :EIG00391: 1.1766489 1.1769400 1.1776101 1.1785900 1.1788258 :EIG00396: 1.1806076 1.1892180 1.1894064 1.1900298 1.1929700 :EIG00401: 1.1930103 1.1933958 1.1937951 1.1946782 1.2014057 :EIG00406: 1.2080554 1.2136308 1.2160303 1.2441305 1.2448545 :EIG00411: 1.2769014 1.2790449 1.2817687 1.2853729 1.2874004 :EIG00416: 1.2956481 1.2985680 1.3107006 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385177 1.3407836 1.3417332 1.3446651 :EIG00426: 1.3592800 1.3603444 1.3905413 1.4081768 1.4082325 :EIG00431: 1.4083401 1.4083449 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432728 1.4617344 1.4654172 1.4661014 1.4715767 :EIG00441: 1.4720390 1.4734900 1.4875442 1.4931531 1.4951300 :EIG00446: 1.4979936 1.4997816 1.5147350 1.5293017 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583236 1.5607392 1.5622448 :EIG00456: 1.5630292 1.5632117 1.5677023 1.5692606 1.5699750 :EIG00461: 1.5726793 1.5732941 1.5751041 1.5752089 1.5948406 :EIG00466: 1.5969394 1.6148307 1.6198065 1.6238501 1.6362286 :EIG00471: 1.6505706 1.6509101 1.6606216 1.6711897 1.6771350 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133804 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056191 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515393 1.8568161 1.8579726 1.8690395 1.8794948 :EIG00501: 1.8950682 1.9016389 1.9023794 1.9076950 1.9112166 :EIG00506: 1.9114465 1.9257788 1.9407358 1.9440972 1.9470049 :EIG00511: 1.9487439 1.9499830 1.9606619 1.9617350 1.9725517 :EIG00516: 1.9787574 1.9801228 1.9824907 1.9866892 1.9964404 :EIG00521: 2.0051104 2.0113795 2.0120326 2.0122303 2.0187625 :EIG00526: 2.0189830 2.0231433 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589164 :EIG00541: 2.0606334 2.0697570 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868184 2.0899038 2.0931706 2.0973733 2.0993030 :EIG00551: 2.1021390 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164074 2.1165691 2.1265012 :EIG00561: 2.1276941 2.1292694 2.1299265 2.1414369 2.1426959 :EIG00566: 2.1448557 2.1486836 2.1554529 2.1646422 2.1708493 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056453 :EIG00576: 2.2271994 2.2536514 2.2556467 2.2621883 2.2649455 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981218 :EIG00591: 2.2982659 2.3056891 2.3073656 2.3120467 2.3130775 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431152 2.3484460 2.3493511 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592365 2.3614929 2.3617297 2.3631053 :EIG00611: 2.3684987 2.3732381 2.3798244 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996199 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066482 2.4125240 2.4135098 2.4152637 2.4171930 :EIG00626: 2.4186599 2.4233362 2.4234352 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642554 2.4729477 2.4754661 :EIG00641: 2.4770097 2.4796627 2.4816429 2.4861021 2.4889151 :EIG00646: 2.4889921 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984498 -6.2984498 -6.2984471 -6.2984471 -6.2984469 -6.2984469 -6.2984445 -6.2984445 -6.2981487 -6.2981487 -6.2981486 -6.2981486 -6.2981472 -6.2981472 -6.2981471 -6.2981471 -3.8134838 -3.8134838 -3.8134580 -3.8134580 -3.8134456 -3.8134456 -3.8134188 -3.8134188 -3.8134183 -3.8134183 -3.8134082 -3.8134082 -3.8134055 -3.8134055 -3.8134009 -3.8134009 -3.8133126 -3.8133126 -3.8133074 -3.8133074 -3.8132978 -3.8132978 -3.8132902 -3.8132902 -3.8132378 -3.8132378 -3.8132324 -3.8132324 -3.8132315 -3.8132315 -3.8132307 -3.8132307 -3.8044772 -3.8044772 -3.8044641 -3.8044641 -3.8044586 -3.8044586 -3.8044526 -3.8044526 -3.8044498 -3.8044498 -3.8044472 -3.8044472 -3.8044445 -3.8044445 -3.8044295 -3.8044295 -3.7062428 -3.7062428 -3.7060848 -3.7060847 -3.7059634 -3.7059634 -3.7059408 -3.7059407 -3.7052198 -3.7052197 -3.7050972 -3.7050972 -3.7050954 -3.7050954 -3.7049322 -3.7049321 -3.5868080 -3.5868080 -3.5867870 -3.5867870 -3.5867722 -3.5867722 -3.5867522 -3.5867522 -3.5867209 -3.5867209 -3.5867110 -3.5867110 -3.5867084 -3.5867084 -3.5867052 -3.5867052 -3.5827068 -3.5827068 -3.5826923 -3.5826923 -3.5826896 -3.5826896 -3.5826574 -3.5826574 -3.5826425 -3.5826425 -3.5826346 -3.5826346 -3.5826332 -3.5826332 -3.5826315 -3.5826315 -3.5815426 -3.5815426 -3.5815341 -3.5815341 -3.5815235 -3.5815235 -3.5815215 -3.5815215 -3.5814993 -3.5814993 -3.5814874 -3.5814874 -3.5814853 -3.5814853 -3.5814797 -3.5814797 -3.5739760 -3.5739760 -3.5739638 -3.5739638 -3.5739596 -3.5739596 -3.5739550 -3.5739550 -3.5739511 -3.5739511 -3.5739481 -3.5739481 -3.5739420 -3.5739420 -3.5739208 -3.5739208 -2.8440771 -2.8440771 -2.8440210 -2.8440210 -2.8439889 -2.8439889 -2.8439295 -2.8439295 -2.8414982 -2.8414982 -2.8414559 -2.8414559 -2.8414469 -2.8414469 -2.8414356 -2.8414356 -2.8387103 -2.8387102 -2.8386497 -2.8386497 -2.8386151 -2.8386151 -2.8386017 -2.8386017 -2.8383618 -2.8383618 -2.8383510 -2.8383510 -2.8383179 -2.8383179 -2.8383037 -2.8383037 -1.9415852 -1.9415852 -1.9413322 -1.9413322 -1.9409134 -1.9409134 -1.9405433 -1.9405433 -1.9377502 -1.9377502 -1.9373898 -1.9373898 -1.9370254 -1.9370254 -1.9368992 -1.9368992 -1.9367814 -1.9367814 -1.9367679 -1.9367679 -1.9367072 -1.9367072 -1.9365749 -1.9365749 -1.9358714 -1.9358714 -1.9358682 -1.9358682 -1.9358654 -1.9358654 -1.9358639 -1.9358639 -0.8936233 -0.8936233 -0.8928249 -0.8928249 -0.8917159 -0.8917159 -0.8909513 -0.8909513 -0.8347696 -0.8347696 -0.8347667 -0.8347667 -0.8346665 -0.8346665 -0.8346650 -0.8346650 -0.8044203 -0.8044203 -0.8044049 -0.8044049 -0.8043634 -0.8043634 -0.8043213 -0.8043213 -0.7981009 -0.7981009 -0.7980704 -0.7980704 -0.7980566 -0.7980566 -0.7980432 -0.7980432 -0.7487167 -0.7487167 -0.7477084 -0.7477084 -0.7434978 -0.7434978 -0.7423185 -0.7423185 -0.7423119 -0.7423119 -0.7403298 -0.7403298 -0.7403117 -0.7403117 -0.7360580 -0.7360580 -0.7259950 -0.7259950 -0.7245927 -0.7245927 -0.7245802 -0.7245802 -0.7238141 -0.7238141 -0.7225076 -0.7225076 -0.7224668 -0.7224668 -0.7207740 -0.7207740 -0.7205635 -0.7205634 -0.6760848 -0.6760847 -0.6760802 -0.6760802 -0.6743452 -0.6743451 -0.6742918 -0.6742918 -0.6640006 -0.6640006 -0.6636391 -0.6636391 -0.6628791 -0.6628791 -0.6615415 -0.6615414 -0.6594315 -0.6594315 -0.6589923 -0.6589923 -0.6573403 -0.6573403 -0.6569184 -0.6569184 -0.6552324 -0.6552324 -0.6551350 -0.6551350 -0.6546181 -0.6546181 -0.6544659 -0.6544659 -0.6110512 -0.6110512 -0.6110478 -0.6110478 -0.6109161 -0.6109161 -0.6109137 -0.6109137 -0.5946729 -0.5946729 -0.5945424 -0.5945424 -0.5940236 -0.5940236 -0.5936224 -0.5936224 -0.5924821 -0.5924821 -0.5917521 -0.5917521 -0.5916121 -0.5916121 -0.5902600 -0.5902600 -0.5852589 -0.5852589 -0.5847231 -0.5847231 -0.5845042 -0.5845042 -0.5835804 -0.5835804 -0.5823643 -0.5823643 -0.5814367 -0.5814367 -0.5796353 -0.5796353 -0.5786339 -0.5786338 -0.5779998 -0.5779998 -0.5774486 -0.5774486 -0.5759079 -0.5759079 -0.5751559 -0.5751559 -0.5725184 -0.5725184 -0.5724428 -0.5724428 -0.5716960 -0.5716960 -0.5715999 -0.5715999 -0.5646739 -0.5646739 -0.5593534 -0.5593534 -0.5573901 -0.5573901 -0.5572762 -0.5572762 -0.0346077 -0.0346077 -0.0345987 -0.0345987 -0.0345983 -0.0345983 -0.0345757 -0.0345757 -0.0313204 -0.0313204 -0.0313100 -0.0313100 -0.0312991 -0.0312991 -0.0312981 -0.0312981 0.0589390 0.0589390 0.0589467 0.0589467 0.0603136 0.0603136 0.0603152 0.0603152 0.1326891 0.1326891 0.1326904 0.1326904 0.1329551 0.1329551 0.1329728 0.1329728 0.1462096 0.1462096 0.1462690 0.1462690 0.1464305 0.1464305 0.1464865 0.1464865 0.1579818 0.1579818 0.1583019 0.1583019 0.1600746 0.1600746 0.1621917 0.1621917 0.1725501 0.1725501 0.1727971 0.1727971 0.1734249 0.1734249 0.1739068 0.1739068 0.1748354 0.1748355 0.1755217 0.1755217 0.1757939 0.1757939 0.1758272 0.1758272 0.2055880 0.2055880 0.2059066 0.2059066 0.2064640 0.2064640 0.2069568 0.2069568 0.2285070 0.2285070 0.2366061 0.2366062 0.2455106 0.2455106 0.2490470 0.2490470 0.2603235 0.2603235 0.2607640 0.2607640 0.2628703 0.2628703 0.2650153 0.2650153 0.2730975 0.2730975 0.2733871 0.2733871 0.2740544 0.2740544 0.2743265 0.2743265 0.3098327 0.3098327 0.3101645 0.3101645 0.3169316 0.3169316 0.3180872 0.3180872 0.3312843 0.3312843 0.3317387 0.3317388 0.3333530 0.3333530 0.3338523 0.3338523 0.3338771 0.3338771 0.3344286 0.3344286 0.3357331 0.3357331 0.3369842 0.3369842 0.3387964 0.3387964 0.3394518 0.3394518 0.3401326 0.3401327 0.3442267 0.3442267 0.3447738 0.3447738 0.3455757 0.3455757 0.3465365 0.3465365 0.3474715 0.3474715 0.3542182 0.3542182 0.3583263 0.3583263 0.3586583 0.3586583 0.3615501 0.3615501 0.3626493 0.3626493 0.3691028 0.3691029 0.3719811 0.3719811 0.3723806 0.3723806 0.3734399 0.3734399 0.3756757 0.3756757 0.3779395 0.3779395 0.3799328 0.3799328 0.3807498 0.3807498 0.3842413 0.3842413 0.3846910 0.3846911 0.3906131 0.3906131 0.3920696 0.3920696 0.3925357 0.3925357 0.3946974 0.3946974 0.3949707 0.3949707 0.3969576 0.3969576 0.3970363 0.3970363 0.3989516 0.3989516 0.3999152 0.3999152 0.4001411 0.4001411 0.4009937 0.4009937 0.4021320 0.4021320 0.4037348 0.4037348 0.4081585 0.4081585 0.4083346 0.4083346 0.4147611 0.4147611 0.4148742 0.4148742 0.4707133 0.4707133 0.4771142 0.4771142 0.4848047 0.4848047 0.4885538 0.4885538 0.4903325 0.4903325 0.4939256 0.4939256 0.4985189 0.4985189 0.5006995 0.5006995 0.5085505 0.5085505 0.5094167 0.5094167 0.5125419 0.5125419 0.5159838 0.5159838 0.5613774 0.5613774 0.5619976 0.5619976 0.5625909 0.5625909 0.5627815 0.5627815 0.5922728 0.5922728 0.5929352 0.5929352 0.5934607 0.5934607 0.5935271 0.5935271 0.6645359 0.6645359 0.6645814 0.6645814 0.6653186 0.6653186 0.6653398 0.6653398 0.6900483 0.6900483 0.6951941 0.6951941 0.6982261 0.6982261 0.6985274 0.6985274 0.7647694 0.7647694 0.7683228 0.7683228 0.7720466 0.7720466 0.7779816 0.7779816 0.7839759 0.7839759 0.7864772 0.7864772 0.7918229 0.7918229 0.7945420 0.7945420 0.7949971 0.7949971 0.7972055 0.7972055 0.8014902 0.8014902 0.8155716 0.8155716 0.8408031 0.8408031 0.8408533 0.8408533 0.8563041 0.8563041 0.8563809 0.8563809 0.8810611 0.8810611 0.8811530 0.8811530 0.8843718 0.8843718 0.8968500 0.8968500 0.9021297 0.9021297 0.9029173 0.9029173 0.9042188 0.9042188 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583026 0.9583026 0.9673981 0.9673981 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732409 0.9732409 0.9734714 0.9734714 0.9739565 0.9739565 0.9744127 0.9744127 0.9852826 0.9852826 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059155 1.0059155 1.0064991 1.0064991 1.0159052 1.0159052 1.0160255 1.0160255 1.0173408 1.0173408 1.0182416 1.0182416 1.0221743 1.0221743 1.0223473 1.0223473 1.0225882 1.0225882 1.0226539 1.0226539 1.0277264 1.0277264 1.0307243 1.0307243 1.0324190 1.0324190 1.0401027 1.0401027 1.0473283 1.0473283 1.0535709 1.0535709 1.0563148 1.0563148 1.0564881 1.0564881 1.0772435 1.0772435 1.0779070 1.0779070 1.0921000 1.0921000 1.1004644 1.1004644 1.1098837 1.1098838 1.1155693 1.1155693 1.1228951 1.1228951 1.1257714 1.1257714 1.1420461 1.1420461 1.1461004 1.1461004 1.1462477 1.1462477 1.1488800 1.1488800 1.1496308 1.1496308 1.1523897 1.1523897 1.1598409 1.1598409 1.1717190 1.1717190 1.1722187 1.1722187 1.1742974 1.1742974 1.1747568 1.1747568 1.1757904 1.1757904 1.1768095 1.1768095 1.1768474 1.1768474 1.1777533 1.1777533 1.1787444 1.1787444 1.1789251 1.1789251 1.1806572 1.1806572 1.1890447 1.1890448 1.1893709 1.1893709 1.1900389 1.1900389 1.1927853 1.1927853 1.1931391 1.1931391 1.1934372 1.1934372 1.1938564 1.1938564 1.1948871 1.1948871 1.2014062 1.2014062 1.2083370 1.2083370 1.2134919 1.2134919 1.2163822 1.2163822 1.2440761 1.2440761 1.2449894 1.2449894 1.2768952 1.2768952 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107148 1.3107148 1.3244634 1.3244635 1.3273760 1.3273760 1.3351803 1.3351803 1.3384869 1.3384869 1.3408079 1.3408079 1.3417540 1.3417540 1.3446841 1.3446841 1.3592591 1.3592591 1.3603446 1.3603446 1.3905577 1.3905577 1.4082214 1.4082214 1.4082344 1.4082344 1.4083780 1.4083780 1.4083950 1.4083950 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603814 1.4603814 1.4656071 1.4656071 1.4665593 1.4665593 1.4699828 1.4699828 1.4713430 1.4713430 1.4721222 1.4721222 1.4825744 1.4825744 1.4877695 1.4877695 1.4938592 1.4938592 1.4948272 1.4948272 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232593 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043314.0399 1.0272 1.0271 1.0246 0.6741 1.2469 0.7313 1.2696 1.2697 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0316 -6.1728 5.8416 -3.1105 0.2267 -0.3480 14.0005 -3.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1360 0.1940 0.1323 0.2144 4.8166 0.4228 0.0394 0.2525 QXX QXY QYY QZZ UP TO R :VZZ001: -2.35428 -0.00190 -2.36811 4.72239 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232592 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043314.0399 1.0272 1.0271 1.0246 0.6742 1.2469 0.7313 1.2696 1.2698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0316 -6.1729 5.8416 -3.1105 0.2268 -0.3476 14.0005 -3.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1360 0.1937 0.1323 0.2144 4.8165 0.4227 0.0394 0.2523 QXX QXY QYY QZZ UP TO R :VZZ002: -2.35748 0.00197 -2.36524 4.72272 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537825 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9185 -1.9330 5.2497 -0.6199 0.0102 -0.4483 0.0016 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.2937 0.1583 0.2960 0.1504 0.2806 0.0127 0.2836 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20258 3.28214 3.18487 -6.38746 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538057 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9185 -1.9326 5.2498 -0.6196 0.0103 -0.4443 0.0016 -0.5956 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0333 0.2946 0.1582 0.2957 0.1507 0.2808 0.0126 0.2824 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18502 3.31110 3.21205 -6.39707 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537845 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9184 -1.9330 5.2497 -0.6200 0.0102 -0.4510 0.0016 -0.5923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0336 0.2936 0.1584 0.2959 0.1505 0.2809 0.0127 0.2833 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20501 -3.28107 3.18328 -6.38829 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538128 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9185 -1.9326 5.2499 -0.6196 0.0103 -0.4434 0.0016 -0.5952 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0333 0.2943 0.1582 0.2960 0.1507 0.2809 0.0126 0.2827 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18705 -3.31066 3.21011 -6.39716 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568868 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6683 -0.7118 0.1620 -0.1346 0.0028 -1.1662 0.0007 -1.5762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0290 0.2150 3.6910 0.2581 0.0112 0.3833 0.0027 0.3958 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80990 0.07770 -3.80927 7.61917 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568955 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6684 -0.7116 0.1551 -0.1398 0.0028 -1.1628 0.0007 -1.5749 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0289 0.2134 3.6981 0.2577 0.0112 0.3833 0.0027 0.3956 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82929 0.04525 -3.83741 7.66670 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568869 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6683 -0.7118 0.1589 -0.1364 0.0028 -1.1676 0.0007 -1.5767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0290 0.2150 3.6941 0.2582 0.0112 0.3830 0.0027 0.3955 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80794 -0.04704 -3.81001 7.61794 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568934 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6683 -0.7116 0.1560 -0.1391 0.0028 -1.1639 0.0007 -1.5754 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0289 0.2148 3.6971 0.2581 0.0112 0.3838 0.0027 0.3959 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82873 -0.07864 -3.83727 7.66600 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697122 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6577 -0.8115 0.2354 -0.1616 0.0064 -1.6378 0.0019 -2.1473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0368 0.2577 3.7157 0.2750 0.0317 0.4194 0.0079 0.3940 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13099 -8.36023 3.13048 -6.26146 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697129 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6576 -0.8115 0.2360 -0.1614 0.0063 -1.6394 0.0019 -2.1467 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0368 0.2578 3.7151 0.2751 0.0317 0.4193 0.0079 0.3939 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13077 -8.36070 3.13015 -6.26092 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.008482 :SUM : SUM OF EIGENVALUES = -766.009196477 :XSUM : SUM OF EIGENVALUES = -766.596962445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1293075807 Phidc= 93.843377414 Eimp-TrlogGimp= -42.9381430351 Tr(Sigma*G)/2-Phidc= -50.7140698333 = 17.5253505426 sum_i Sigma_oo(i)*n(i)/2= 43.3701511873 *n/2= 44.0921738681 :EORB -29.819325673 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.955284199 0.000000000 0.000000000 23.955284199 :1S 001: 1S -5586.651358741 Ry :2S 001: 2S -975.842863475 Ry :2PP001: 2P* -934.623349481 Ry :2P 001: 2P -814.978673279 Ry :3S 001: 3S -227.562208552 Ry :3PP001: 3P* -209.124538254 Ry :3P 001: 3P -182.925100200 Ry :3DD001: 3D* -152.196870083 Ry :3D 001: 3D -146.536152480 Ry :4S 001: 4S -47.857680292 Ry :4PP001: 4P* -40.081489306 Ry :4P 001: 4P -33.885018489 Ry :4DD001: 4D* -21.153491123 Ry :4D 001: 4D -20.003337532 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.113912103 0.000000000 0.000000000 -24.113912103 :1S 002: 1S -5586.651374372 Ry :2S 002: 2S -975.842879995 Ry :2PP002: 2P* -934.623365810 Ry :2P 002: 2P -814.978689730 Ry :3S 002: 3S -227.562225324 Ry :3PP002: 3P* -209.124555071 Ry :3P 002: 3P -182.925116863 Ry :3DD002: 3D* -152.196886948 Ry :3D 002: 3D -146.536169321 Ry :4S 002: 4S -47.857691772 Ry :4PP002: 4P* -40.081500679 Ry :4P 002: 4P -33.885028981 Ry :4DD002: 4D* -21.153501374 Ry :4D 002: 4D -20.003347510 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.501032078 0.000000000 0.000000000 94.501032078 :1S 003: 1S -1169.832098480 Ry :2S 003: 2S -157.442735843 Ry :2PP003: 2P* -143.181002246 Ry :2P 003: 2P -138.152991941 Ry :3S 003: 3S -23.441583167 Ry :3PP003: 3P* -18.262804529 Ry :3P 003: 3P -17.492041053 Ry :3DD003: 3D* -8.405197594 Ry :3D 003: 3D -8.270703343 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.786305603 0.000000000 0.000000000 86.786305603 :1S 004: 1S -1169.831817232 Ry :2S 004: 2S -157.442438916 Ry :2PP004: 2P* -143.180706782 Ry :2P 004: 2P -138.152696189 Ry :3S 004: 3S -23.441283437 Ry :3PP004: 3P* -18.262504631 Ry :3P 004: 3P -17.491740978 Ry :3DD004: 3D* -8.404896377 Ry :3D 004: 3D -8.270402062 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.703316705 0.000000000 0.000000000 94.703316705 :1S 005: 1S -1169.832098922 Ry :2S 005: 2S -157.442736252 Ry :2PP005: 2P* -143.181002647 Ry :2P 005: 2P -138.152992343 Ry :3S 005: 3S -23.441584002 Ry :3PP005: 3P* -18.262805361 Ry :3P 005: 3P -17.492041897 Ry :3DD005: 3D* -8.405198411 Ry :3D 005: 3D -8.270704164 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.672268856 0.000000000 0.000000000 86.672268856 :1S 006: 1S -1169.831818469 Ry :2S 006: 2S -157.442440671 Ry :2PP006: 2P* -143.180708440 Ry :2P 006: 2P -138.152697863 Ry :3S 006: 3S -23.441286256 Ry :3PP006: 3P* -18.262507441 Ry :3P 006: 3P -17.491743816 Ry :3DD006: 3D* -8.404899181 Ry :3D 006: 3D -8.270404876 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.761857240 0.000000000 0.000000000 265.761857240 :1S 007: 1S -36.591510898 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586810903 0.000000000 0.000000000 266.586810903 :1S 008: 1S -36.591307259 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786752462 0.000000000 0.000000000 265.786752462 :1S 009: 1S -36.591527406 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570038435 0.000000000 0.000000000 266.570038435 :1S 010: 1S -36.591319158 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643811953 -180.050080024 -180.061608699 -1.804639002 :1S 011: 1S -36.638236949 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634139814 -180.055361628 -180.042638574 1.805603309 :1S 012: 1S -36.638236982 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.723413 0.000000 5496469.110930 5504166.834343 :RTO002: 2 7697.716504 0.000000 5496469.115567 5504166.832072 :RTO003: 3 163.938026 0.000000 72195.838598 72359.776624 :RTO004: 4 163.918224 0.000000 72195.839387 72359.757611 :RTO005: 5 163.937783 0.000000 72195.838580 72359.776363 :RTO006: 6 163.917909 0.000000 72195.839331 72359.757240 :RTO007: 7 15.118757 0.000000 304.084544 319.203301 :RTO008: 8 15.117637 0.000000 304.084640 319.202277 :RTO009: 9 15.118737 0.000000 304.084552 319.203288 :RTO010: 10 15.117399 0.000000 304.084636 319.202035 :RTO011: 11 14.964678 0.000000 304.065512 319.030190 :RTO012: 12 14.964670 0.000000 304.065513 319.030183 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2835785 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2325795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2325788 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376523 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378841 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376718 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379553 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688683 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689554 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688688 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689339 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971217 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00538 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376578 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378862 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688783 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689619 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689552 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970879 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970878 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007549 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007409 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000080 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000092 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000090 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000549 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000196 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000073 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000045 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000362 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000337 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000406 :DIS : CHARGE DISTANCE ( 0.0007549 for atom 1 spin 1) 0.0001281 :BIG check (qbig,qrms,qtot) 0.252D-03 0.201D-03 0.128D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 34 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.170E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 3.887E-04 % Step History 1 4.3135E-02 3.5317E+00 2.7059E-01 1.0000E+00 2 3.3287E-02 2.5519E+00 7.4753E-02 1.0000E+00 3 2.2420E-02 2.3992E-01 2.5004E-02 1.0000E+00 4 2.1572E-02 3.0987E+00 1.0848E-01 1.0000E+00 5 1.5955E-02 7.0603E-01 3.6793E-02 1.0000E+00 6 1.5494E-02 8.9259E-01 4.9860E-02 1.0000E+00 7 1.6065E-02 7.3614E-01 5.0472E-02 1.0000E+00 8 1.8986E-02 7.3614E-01 7.2555E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 26 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.283718E-03 0.000000E+00 -3.074034E-04 5.699750E+00 5.701471E+00 0.000000E+00 2 2.500498E-04 0.000000E+00 3.184643E-04 1.947044E+00 1.946929E+00 0.000000E+00 3 -8.104057E-05 2.152320E-04 -3.587619E-04 2.036024E-01 2.033498E-01 0.000000E+00 4 -8.104057E-05 -2.152320E-04 3.673849E-04 8.925592E-02 8.919430E-02 0.000000E+00 5 9.226239E-05 0.000000E+00 1.363259E-04 5.547543E-02 5.551357E-02 0.000000E+00 6 -6.318910E-05 0.000000E+00 2.019588E-04 3.102039E-03 3.156755E-03 0.000000E+00 7 1.619458E-05 0.000000E+00 1.541008E-04 2.293510E-04 2.298018E-04 0.000000E+00 8 -3.033004E-06 0.000000E+00 9.018517E-04 1.540603E-03 1.569942E-03 0.000000E+00 :INFO : / 0.337D+03 0.444D+04 :INFO : Ratio Explained 4.604E-07 Expected diagonalization 5.6119E+00 2.5000E-04 :INFO : Singular value 5.701E+00 Weight 1.000E+00 Projections 2.507E-03 -1.874E-03 :INFO : Singular value 1.947E+00 Weight 1.000E+00 Projections -4.454E-04 1.068E-03 :INFO : Singular value 2.034E-01 Weight 1.000E+00 Projections 4.788E-04 5.083E-04 :INFO : Singular value 8.919E-02 Weight 1.000E+00 Projections 1.183E-03 1.628E-04 :INFO : Singular value 5.551E-02 Weight 1.000E+00 Projections -8.283E-04 -9.930E-04 :INFO : Singular value 3.157E-03 Weight 9.938E-01 Projections 1.529E-03 1.618E-03 :INFO : Singular value 1.570E-03 Weight 9.753E-01 Projections -1.843E-04 -1.596E-03 :INFO : Singular value 2.298E-04 Weight 4.580E-01 Projections 2.397E-04 -3.645E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 152.01 1.978E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 138.83 7.460E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.48 :INFO : Bounds 0.165D-01 0.200D+00 0.285D+01 0.165D-01 :DIRM : MEMORY 8/8 RESCALE 3.90 RED 1.452 PRED 0.073 NEXT 0.053 COND 5.25E-01 :INFOA : Angle MSEC to MSR1 Full 71.40 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.372E-06 |PRATT|= 3.410E-03 ANGLE= 92.8 DEGREES :DIRQ : |MSR1|= 2.733E-06 |PRATT|= 3.287E-03 ANGLE= 89.6 DEGREES :DIR : |MSR1|= 3.058E-06 |PRATT|= 4.736E-03 ANGLE= 90.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.016 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711853 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376579 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378864 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688783 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689620 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688720 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970881 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.28054700 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.795 0.000 0.000 -6.795 partial forces :FOR002: 2.ATOM 6.847 0.000 0.000 6.847 partial forces :FOR003: 3.ATOM 2.846 0.000 0.000 2.846 partial forces :FOR004: 4.ATOM 2.534 0.000 0.000 2.534 partial forces :FOR005: 5.ATOM 2.830 0.000 0.000 2.830 partial forces :FOR006: 6.ATOM 2.547 0.000 0.000 2.547 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.805 0.000 0.000 -83.805 partial forces :FOR011: 11.ATOM 84.666 59.867 59.863 0.830 partial forces :FOR012: 12.ATOM 84.655 59.856 59.859 -0.825 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.795 partial forces :FCA002: 2.ATOM 0.000 0.000 6.847 partial forces :FCA003: 3.ATOM 0.000 0.000 2.846 partial forces :FCA004: 4.ATOM 0.000 0.000 2.534 partial forces :FCA005: 5.ATOM 0.000 0.000 2.830 partial forces :FCA006: 6.ATOM 0.000 0.000 2.547 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.805 partial forces :FCA011: 11.ATOM 59.867 59.863 0.830 partial forces :FCA012: 12.ATOM 59.856 59.859 -0.825 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.794530978 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.846640750 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.845733945 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.533559966 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.830123795 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547064167 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181351261 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828825136 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207571533 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.805496771 partial forces :FGL011: 11.ATOM 59.866613987 59.863173035 0.830265016 partial forces :FGL012: 12.ATOM 59.856201023 59.859065296 -0.824724114 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE116:116. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53411 *10**21 V / m**2 V20 TOT/SRF= 3.92665 -0.07047 V22 TOT/SRF= 0.00831 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25874 -0.00193 0.00000 -2.25852 0.00000 0.00000 -0.00193 -2.27537 0.00000 0.00000 -2.27559 0.00000 0.00000 0.00000 4.53411 0.00000 0.00000 4.53411 MAIN DIRECTIONS OF THE EFG 1.0000 0.1145 0.0000 -0.1145 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.5 :ETA001: ASYMM. ETA = 0.00376 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52353 *10**21 V / m**2 V20 TOT/SRF= 3.91749 -0.07050 V22 TOT/SRF= 0.00259 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25917 0.00195 0.00000 -2.25852 0.00000 0.00000 0.00195 -2.26436 0.00000 0.00000 -2.26501 0.00000 0.00000 0.00000 4.52353 0.00000 0.00000 4.52353 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3338 0.0000 0.3338 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.5 :ETA002: ASYMM. ETA = 0.00143 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00861 0.00009 V22M TOT/SRF= 3.30286 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21605 3.30286 0.00000 6.51031 0.00000 0.00000 3.30286 3.19883 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54374 *10**21 V / m**2 V20 TOT/SRF= -5.56354 -0.03583 V22 TOT/SRF= -0.01319 -0.00009 V22M TOT/SRF= 3.33160 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33160 0.00000 -0.11952 0.00000 0.00000 3.33160 3.22530 0.00000 0.00000 6.54374 0.00000 0.00000 0.00000 -6.42422 0.00000 0.00000 -6.42422 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50916 *10**21 V / m**2 V20 TOT/SRF= -5.55573 -0.03580 V22 TOT/SRF= 0.01138 0.00009 V22M TOT/SRF= -3.30154 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30154 0.00000 6.50916 0.00000 0.00000 -3.30154 3.19622 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41520 0.00000 0.00000 -6.41520 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01212 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20030 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22455 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24790 *10**21 V / m**2 V20 TOT/SRF= 7.14289 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12413 0.07796 0.00000 -4.20191 0.00000 0.00000 0.07796 -4.12377 0.00000 0.00000 -4.04599 0.00000 0.00000 0.00000 8.24790 0.00000 0.00000 8.24790 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29613 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14412 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19395 0.00000 0.00000 0.00000 8.29613 0.00000 0.00000 8.29613 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24718 *10**21 V / m**2 V20 TOT/SRF= 7.14227 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12224 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24718 0.00000 0.00000 8.24718 MAIN DIRECTIONS OF THE EFG 1.0000 0.9719 0.0000 -0.9719 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29498 *10**21 V / m**2 V20 TOT/SRF= 7.18367 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14350 -0.07894 0.00000 -4.06845 0.00000 0.00000 -0.07894 -4.15148 0.00000 0.00000 -4.22654 0.00000 0.00000 0.00000 8.29498 0.00000 0.00000 8.29498 MAIN DIRECTIONS OF THE EFG 1.0000 0.9508 0.0000 -0.9508 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75661 *10**21 V / m**2 V20 TOT/SRF= -5.94859 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32215 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43455 -9.32215 -0.07626 12.75661 0.00000 0.00000 -9.32215 3.43430 -0.11411 0.00000 -5.86960 0.00000 -0.07626 -0.11411 -6.86884 0.00000 0.00000 -6.88702 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75673 *10**21 V / m**2 V20 TOT/SRF= -5.94803 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32258 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43453 -9.32258 0.07428 12.75673 0.00000 0.00000 -9.32258 3.43366 0.11664 0.00000 -5.87023 0.00000 0.07428 0.11664 -6.86819 0.00000 0.00000 -6.88650 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.750666983 0.000000000 0.000000000 -30.750666983 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.961389020 0.000000000 0.000000000 30.961389020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.656131259 0.000000000 0.000000000 -91.656131259 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.252463748 0.000000000 0.000000000 -84.252463748 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.873192087 0.000000000 0.000000000 -91.873192087 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.126561102 0.000000000 0.000000000 -84.126561102 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.943440802 0.000000000 0.000000000 -348.943440802 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.415835825 0.000000000 0.000000000 -350.415835825 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994506149 0.000000000 0.000000000 -348.994506149 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.375880751 0.000000000 0.000000000 -350.375880751 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309890866 239.916910645 239.925270602 2.634872352 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.289716797 239.911914841 239.901786565 -2.630179614 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254495E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254495E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254494E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254494E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534009E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534009E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540124E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540124E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534064E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534064E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540046E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540046E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234657E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234657E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212445E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212445E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234946E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234946E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212494E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212494E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444535E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444535E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444520E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444520E-02 :DEN : DENSITY INTEGRAL = -154607.59308989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 144 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 178 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 193 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984499 -6.2984472 -6.2984470 -6.2984446 -6.2981488 :EIG00006: -6.2981487 -6.2981473 -6.2981472 -3.6852831 -3.6852712 :EIG00011: -3.6852695 -3.6852644 -3.6852555 -3.6852541 -3.6852371 :EIG00016: -3.6852339 -3.6851898 -3.6851872 -3.6851865 -3.6851837 :EIG00021: -3.6851758 -3.6851711 -3.6851693 -3.6851684 -3.6851263 :EIG00026: -3.6850911 -3.6850751 -3.6850731 -3.6850665 -3.6850502 :EIG00031: -3.6850494 -3.6850343 -3.6784808 -3.6784756 -3.6784725 :EIG00036: -3.6784613 -3.6784365 -3.6784281 -3.6784270 -3.6784247 :EIG00041: -3.6771355 -3.6771229 -3.6771184 -3.6771153 -3.6771135 :EIG00046: -3.6771083 -3.6771045 -3.6771024 -3.6771012 -3.6770994 :EIG00051: -3.6770957 -3.6770939 -3.6770871 -3.6770810 -3.6770782 :EIG00056: -3.6770768 -3.6681551 -3.6681543 -3.6681521 -3.6681451 :EIG00061: -3.6681425 -3.6681294 -3.6681103 -3.6680891 -3.1244005 :EIG00066: -3.1243968 -3.1243959 -3.1243905 -3.1243755 -3.1243710 :EIG00071: -3.1243649 -3.1243589 -3.1230668 -3.1230647 -3.1230369 :EIG00076: -3.1230358 -3.1230259 -3.1230188 -3.1230186 -3.1230082 :EIG00081: -3.1184700 -3.1184431 -3.1184369 -3.1184035 -3.1183791 :EIG00086: -3.1183789 -3.1183613 -3.1183612 -1.9415854 -1.9413334 :EIG00091: -1.9409165 -1.9405484 -1.9377507 -1.9373920 -1.9370282 :EIG00096: -1.9369008 -1.9367815 -1.9367680 -1.9367082 -1.9365779 :EIG00101: -1.9358714 -1.9358682 -1.9358654 -1.9358639 -0.8931891 :EIG00106: -0.8923895 -0.8912751 -0.8905038 -0.8340961 -0.8340924 :EIG00111: -0.8339979 -0.8339949 -0.8016287 -0.8015882 -0.8015691 :EIG00116: -0.8014597 -0.8005854 -0.8005690 -0.8004661 -0.8004641 :EIG00121: -0.7471479 -0.7459531 -0.7415849 -0.7413387 -0.7413313 :EIG00126: -0.7392425 -0.7392413 -0.7339969 -0.7250810 -0.7229408 :EIG00131: -0.7229386 -0.7220327 -0.7205071 -0.7205061 -0.7196705 :EIG00136: -0.7195526 -0.6442098 -0.6442084 -0.6416860 -0.6416665 :EIG00141: -0.6372528 -0.6372151 -0.6322346 -0.6322202 -0.6277977 :EIG00146: -0.6277928 -0.6258211 -0.6258200 -0.6236677 -0.6236540 :EIG00151: -0.6223646 -0.6223208 -0.6200617 -0.6199441 -0.6176858 :EIG00156: -0.6174913 -0.6144555 -0.6142017 -0.6141061 -0.6119082 :EIG00161: -0.6090624 -0.6078730 -0.6042427 -0.6023627 -0.6017110 :EIG00166: -0.6014039 -0.6013438 -0.6011112 -0.6002948 -0.5980829 :EIG00171: -0.5979859 -0.5969844 -0.5964680 -0.5960798 -0.5960587 :EIG00176: -0.5947877 -0.5920157 -0.5919829 -0.5896719 -0.5896260 :EIG00181: -0.5799877 -0.5748090 -0.5740365 -0.5731638 -0.0333175 :EIG00186: -0.0333094 -0.0333081 -0.0332816 -0.0286486 -0.0286360 :EIG00191: -0.0286273 -0.0286225 0.0583949 0.0584020 0.0597148 :EIG00196: 0.0597152 0.1404239 0.1404431 0.1413009 0.1413650 :EIG00201: 0.1431650 0.1432198 0.1442015 0.1442121 0.1613222 :EIG00206: 0.1617592 0.1638463 0.1663408 0.1693383 0.1693399 :EIG00211: 0.1726999 0.1727002 0.1871955 0.1873959 0.1879497 :EIG00216: 0.1885500 0.1917642 0.1921149 0.1926132 0.1929908 :EIG00221: 0.2249206 0.2340683 0.2448108 0.2496250 0.2687173 :EIG00226: 0.2687949 0.2692717 0.2693065 0.2697301 0.2701787 :EIG00231: 0.2706982 0.2724186 0.3100160 0.3103163 0.3173824 :EIG00236: 0.3184655 0.3318088 0.3318608 0.3333539 0.3341431 :EIG00241: 0.3355972 0.3356915 0.3365069 0.3378082 0.3378873 :EIG00246: 0.3385360 0.3394147 0.3436095 0.3445683 0.3461157 :EIG00251: 0.3468749 0.3474539 0.3539493 0.3600964 0.3602225 :EIG00256: 0.3630718 0.3643177 0.3685908 0.3718429 0.3723164 :EIG00261: 0.3734609 0.3756357 0.3794729 0.3814641 0.3816042 :EIG00266: 0.3844519 0.3861478 0.3906828 0.3927516 0.3935335 :EIG00271: 0.3953794 0.3958030 0.3961229 0.3977654 0.3989682 :EIG00276: 0.3994468 0.3996333 0.3998013 0.4021463 0.4027115 :EIG00281: 0.4081890 0.4082899 0.4148017 0.4148155 0.4812162 :EIG00286: 0.4812512 0.4874233 0.4876069 0.4960374 0.4962351 :EIG00291: 0.5010858 0.5012835 0.5017582 0.5017736 0.5021710 :EIG00296: 0.5022394 0.5774047 0.5776980 0.5780613 0.5784524 :EIG00301: 0.5792996 0.5801941 0.5803612 0.5805402 0.6606171 :EIG00306: 0.6606315 0.6614191 0.6615497 0.6855953 0.6904273 :EIG00311: 0.6931762 0.6933422 0.7647656 0.7679551 0.7720282 :EIG00316: 0.7778172 0.7834834 0.7836825 0.7874653 0.7901615 :EIG00321: 0.7908743 0.7971460 0.8000698 0.8155266 0.8407455 :EIG00326: 0.8407790 0.8561707 0.8562332 0.8808895 0.8809623 :EIG00331: 0.8843808 0.8969178 0.9019295 0.9027055 0.9042115 :EIG00336: 0.9127611 0.9202482 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674196 0.9675805 0.9675955 0.9677935 0.9693752 :EIG00346: 0.9695707 0.9700415 0.9705066 0.9852646 1.0017437 :EIG00351: 1.0031767 1.0046683 1.0060744 1.0065271 1.0159637 :EIG00356: 1.0165666 1.0170456 1.0170709 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275846 1.0306410 1.0321957 :EIG00366: 1.0398944 1.0470371 1.0534114 1.0561942 1.0563241 :EIG00371: 1.0772449 1.0778157 1.0921088 1.1004724 1.1099162 :EIG00376: 1.1156496 1.1237266 1.1249737 1.1419224 1.1463122 :EIG00381: 1.1463731 1.1486980 1.1494052 1.1519414 1.1596141 :EIG00386: 1.1716781 1.1722439 1.1742392 1.1750682 1.1755547 :EIG00391: 1.1766489 1.1769400 1.1776101 1.1785900 1.1788258 :EIG00396: 1.1806076 1.1892180 1.1894064 1.1900298 1.1929700 :EIG00401: 1.1930103 1.1933958 1.1937951 1.1946782 1.2014057 :EIG00406: 1.2080554 1.2136308 1.2160303 1.2441305 1.2448545 :EIG00411: 1.2769014 1.2790449 1.2817687 1.2853729 1.2874004 :EIG00416: 1.2956481 1.2985680 1.3107006 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385177 1.3407836 1.3417332 1.3446651 :EIG00426: 1.3592800 1.3603444 1.3905414 1.4081767 1.4082325 :EIG00431: 1.4083400 1.4083449 1.4231612 1.4232798 1.4416142 :EIG00436: 1.4432728 1.4617344 1.4654172 1.4661014 1.4715767 :EIG00441: 1.4720390 1.4734900 1.4875442 1.4931531 1.4951300 :EIG00446: 1.4979935 1.4997816 1.5147350 1.5293017 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583236 1.5607392 1.5622448 :EIG00456: 1.5630291 1.5632117 1.5677023 1.5692606 1.5699750 :EIG00461: 1.5726793 1.5732941 1.5751041 1.5752089 1.5948406 :EIG00466: 1.5969394 1.6148307 1.6198065 1.6238501 1.6362286 :EIG00471: 1.6505706 1.6509101 1.6606216 1.6711897 1.6771350 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133803 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515392 1.8568161 1.8579726 1.8690395 1.8794947 :EIG00501: 1.8950682 1.9016389 1.9023794 1.9076950 1.9112166 :EIG00506: 1.9114465 1.9257788 1.9407358 1.9440972 1.9470049 :EIG00511: 1.9487439 1.9499830 1.9606619 1.9617350 1.9725517 :EIG00516: 1.9787574 1.9801228 1.9824907 1.9866892 1.9964404 :EIG00521: 2.0051104 2.0113795 2.0120326 2.0122303 2.0187625 :EIG00526: 2.0189830 2.0231433 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589163 :EIG00541: 2.0606334 2.0697570 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868184 2.0899038 2.0931706 2.0973733 2.0993029 :EIG00551: 2.1021390 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164074 2.1165691 2.1265012 :EIG00561: 2.1276941 2.1292694 2.1299265 2.1414369 2.1426959 :EIG00566: 2.1448557 2.1486836 2.1554529 2.1646421 2.1708493 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056453 :EIG00576: 2.2271994 2.2536514 2.2556466 2.2621883 2.2649455 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785084 :EIG00586: 2.2786852 2.2797162 2.2951267 2.2960662 2.2981218 :EIG00591: 2.2982658 2.3056891 2.3073656 2.3120467 2.3130775 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431152 2.3484460 2.3493511 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592365 2.3614929 2.3617297 2.3631053 :EIG00611: 2.3684987 2.3732381 2.3798244 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996198 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066482 2.4125240 2.4135098 2.4152637 2.4171930 :EIG00626: 2.4186599 2.4233362 2.4234352 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468421 2.4599238 :EIG00636: 2.4629456 2.4639000 2.4642554 2.4729477 2.4754661 :EIG00641: 2.4770097 2.4796627 2.4816429 2.4861021 2.4889151 :EIG00646: 2.4889921 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984499 -6.2984499 -6.2984472 -6.2984472 -6.2984470 -6.2984470 -6.2984446 -6.2984446 -6.2981488 -6.2981488 -6.2981487 -6.2981487 -6.2981473 -6.2981473 -6.2981472 -6.2981472 -3.8134840 -3.8134840 -3.8134582 -3.8134582 -3.8134458 -3.8134458 -3.8134190 -3.8134190 -3.8134185 -3.8134185 -3.8134083 -3.8134083 -3.8134057 -3.8134057 -3.8134012 -3.8134012 -3.8133128 -3.8133128 -3.8133076 -3.8133076 -3.8132980 -3.8132980 -3.8132904 -3.8132904 -3.8132380 -3.8132380 -3.8132327 -3.8132326 -3.8132318 -3.8132318 -3.8132309 -3.8132309 -3.8044774 -3.8044774 -3.8044643 -3.8044643 -3.8044587 -3.8044587 -3.8044528 -3.8044528 -3.8044500 -3.8044500 -3.8044474 -3.8044474 -3.8044447 -3.8044447 -3.8044297 -3.8044297 -3.7062430 -3.7062429 -3.7060849 -3.7060848 -3.7059635 -3.7059634 -3.7059409 -3.7059408 -3.7052199 -3.7052198 -3.7050973 -3.7050973 -3.7050955 -3.7050954 -3.7049322 -3.7049322 -3.5868082 -3.5868082 -3.5867872 -3.5867872 -3.5867724 -3.5867724 -3.5867524 -3.5867524 -3.5867211 -3.5867211 -3.5867112 -3.5867112 -3.5867086 -3.5867086 -3.5867055 -3.5867055 -3.5827070 -3.5827070 -3.5826925 -3.5826925 -3.5826898 -3.5826898 -3.5826576 -3.5826576 -3.5826427 -3.5826427 -3.5826348 -3.5826348 -3.5826334 -3.5826334 -3.5826317 -3.5826317 -3.5815428 -3.5815428 -3.5815343 -3.5815343 -3.5815236 -3.5815236 -3.5815217 -3.5815217 -3.5814995 -3.5814995 -3.5814877 -3.5814877 -3.5814855 -3.5814855 -3.5814799 -3.5814799 -3.5739762 -3.5739762 -3.5739639 -3.5739639 -3.5739598 -3.5739598 -3.5739552 -3.5739552 -3.5739513 -3.5739513 -3.5739483 -3.5739483 -3.5739423 -3.5739423 -3.5739210 -3.5739210 -2.8440772 -2.8440772 -2.8440210 -2.8440210 -2.8439890 -2.8439890 -2.8439296 -2.8439296 -2.8414983 -2.8414983 -2.8414560 -2.8414560 -2.8414470 -2.8414470 -2.8414357 -2.8414357 -2.8387104 -2.8387104 -2.8386499 -2.8386498 -2.8386152 -2.8386152 -2.8386018 -2.8386018 -2.8383619 -2.8383619 -2.8383511 -2.8383511 -2.8383180 -2.8383180 -2.8383039 -2.8383038 -1.9415852 -1.9415852 -1.9413322 -1.9413322 -1.9409134 -1.9409134 -1.9405433 -1.9405432 -1.9377502 -1.9377502 -1.9373898 -1.9373898 -1.9370254 -1.9370254 -1.9368992 -1.9368992 -1.9367814 -1.9367814 -1.9367678 -1.9367678 -1.9367072 -1.9367072 -1.9365748 -1.9365748 -1.9358714 -1.9358714 -1.9358682 -1.9358682 -1.9358654 -1.9358654 -1.9358639 -1.9358639 -0.8936233 -0.8936233 -0.8928249 -0.8928249 -0.8917159 -0.8917159 -0.8909512 -0.8909512 -0.8347696 -0.8347696 -0.8347666 -0.8347666 -0.8346664 -0.8346664 -0.8346650 -0.8346650 -0.8044203 -0.8044203 -0.8044049 -0.8044049 -0.8043634 -0.8043634 -0.8043212 -0.8043212 -0.7981008 -0.7981008 -0.7980704 -0.7980704 -0.7980566 -0.7980566 -0.7980431 -0.7980431 -0.7487167 -0.7487167 -0.7477085 -0.7477085 -0.7434978 -0.7434978 -0.7423185 -0.7423185 -0.7423119 -0.7423119 -0.7403298 -0.7403298 -0.7403117 -0.7403117 -0.7360580 -0.7360580 -0.7259951 -0.7259951 -0.7245927 -0.7245927 -0.7245802 -0.7245802 -0.7238141 -0.7238141 -0.7225076 -0.7225076 -0.7224668 -0.7224668 -0.7207740 -0.7207740 -0.7205635 -0.7205635 -0.6760847 -0.6760847 -0.6760802 -0.6760802 -0.6743451 -0.6743451 -0.6742917 -0.6742917 -0.6640006 -0.6640006 -0.6636391 -0.6636391 -0.6628791 -0.6628791 -0.6615414 -0.6615414 -0.6594315 -0.6594315 -0.6589923 -0.6589923 -0.6573403 -0.6573403 -0.6569184 -0.6569183 -0.6552324 -0.6552324 -0.6551350 -0.6551350 -0.6546181 -0.6546181 -0.6544659 -0.6544659 -0.6110512 -0.6110512 -0.6110478 -0.6110478 -0.6109161 -0.6109161 -0.6109137 -0.6109137 -0.5946729 -0.5946729 -0.5945424 -0.5945424 -0.5940236 -0.5940236 -0.5936224 -0.5936224 -0.5924821 -0.5924821 -0.5917521 -0.5917521 -0.5916121 -0.5916121 -0.5902600 -0.5902600 -0.5852589 -0.5852589 -0.5847231 -0.5847231 -0.5845042 -0.5845042 -0.5835804 -0.5835804 -0.5823643 -0.5823643 -0.5814367 -0.5814367 -0.5796353 -0.5796353 -0.5786338 -0.5786338 -0.5779998 -0.5779998 -0.5774486 -0.5774486 -0.5759079 -0.5759079 -0.5751559 -0.5751559 -0.5725184 -0.5725184 -0.5724428 -0.5724428 -0.5716960 -0.5716960 -0.5715999 -0.5715999 -0.5646739 -0.5646739 -0.5593534 -0.5593534 -0.5573901 -0.5573901 -0.5572762 -0.5572762 -0.0346077 -0.0346077 -0.0345987 -0.0345987 -0.0345984 -0.0345984 -0.0345758 -0.0345758 -0.0313204 -0.0313204 -0.0313100 -0.0313100 -0.0312992 -0.0312992 -0.0312981 -0.0312981 0.0589390 0.0589390 0.0589467 0.0589467 0.0603136 0.0603136 0.0603152 0.0603152 0.1326890 0.1326890 0.1326904 0.1326904 0.1329550 0.1329550 0.1329728 0.1329728 0.1462096 0.1462096 0.1462689 0.1462689 0.1464305 0.1464305 0.1464864 0.1464864 0.1579818 0.1579818 0.1583019 0.1583019 0.1600745 0.1600745 0.1621917 0.1621917 0.1725500 0.1725501 0.1727971 0.1727971 0.1734249 0.1734249 0.1739068 0.1739068 0.1748355 0.1748355 0.1755217 0.1755217 0.1757939 0.1757939 0.1758271 0.1758271 0.2055880 0.2055880 0.2059066 0.2059066 0.2064641 0.2064641 0.2069568 0.2069568 0.2285070 0.2285070 0.2366061 0.2366062 0.2455106 0.2455106 0.2490470 0.2490470 0.2603234 0.2603234 0.2607640 0.2607640 0.2628703 0.2628703 0.2650152 0.2650153 0.2730974 0.2730974 0.2733870 0.2733870 0.2740543 0.2740543 0.2743265 0.2743265 0.3098327 0.3098327 0.3101645 0.3101645 0.3169317 0.3169317 0.3180872 0.3180872 0.3312843 0.3312843 0.3317387 0.3317387 0.3333530 0.3333530 0.3338523 0.3338523 0.3338771 0.3338771 0.3344286 0.3344286 0.3357331 0.3357331 0.3369842 0.3369842 0.3387964 0.3387964 0.3394518 0.3394518 0.3401327 0.3401327 0.3442267 0.3442267 0.3447738 0.3447738 0.3455757 0.3455757 0.3465365 0.3465365 0.3474715 0.3474715 0.3542183 0.3542183 0.3583263 0.3583263 0.3586583 0.3586583 0.3615500 0.3615500 0.3626493 0.3626493 0.3691029 0.3691029 0.3719811 0.3719811 0.3723806 0.3723806 0.3734399 0.3734399 0.3756757 0.3756757 0.3779395 0.3779395 0.3799327 0.3799327 0.3807498 0.3807498 0.3842413 0.3842413 0.3846911 0.3846911 0.3906131 0.3906131 0.3920696 0.3920696 0.3925357 0.3925357 0.3946974 0.3946974 0.3949707 0.3949707 0.3969576 0.3969576 0.3970362 0.3970363 0.3989516 0.3989516 0.3999152 0.3999152 0.4001411 0.4001411 0.4009937 0.4009937 0.4021320 0.4021320 0.4037347 0.4037347 0.4081585 0.4081585 0.4083346 0.4083346 0.4147611 0.4147611 0.4148742 0.4148742 0.4707133 0.4707133 0.4771142 0.4771142 0.4848047 0.4848047 0.4885538 0.4885538 0.4903324 0.4903324 0.4939256 0.4939256 0.4985189 0.4985189 0.5006994 0.5006994 0.5085505 0.5085505 0.5094167 0.5094167 0.5125418 0.5125418 0.5159838 0.5159838 0.5613774 0.5613774 0.5619976 0.5619976 0.5625909 0.5625909 0.5627815 0.5627815 0.5922728 0.5922728 0.5929352 0.5929352 0.5934607 0.5934607 0.5935271 0.5935271 0.6645358 0.6645358 0.6645813 0.6645813 0.6653185 0.6653185 0.6653398 0.6653398 0.6900483 0.6900483 0.6951941 0.6951941 0.6982261 0.6982261 0.6985274 0.6985274 0.7647694 0.7647694 0.7683228 0.7683228 0.7720466 0.7720466 0.7779816 0.7779816 0.7839759 0.7839759 0.7864771 0.7864771 0.7918229 0.7918229 0.7945420 0.7945420 0.7949970 0.7949970 0.7972055 0.7972056 0.8014902 0.8014902 0.8155716 0.8155716 0.8408031 0.8408031 0.8408533 0.8408533 0.8563041 0.8563041 0.8563809 0.8563809 0.8810611 0.8810611 0.8811530 0.8811530 0.8843718 0.8843718 0.8968500 0.8968500 0.9021297 0.9021297 0.9029173 0.9029173 0.9042188 0.9042188 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583026 0.9583026 0.9673981 0.9673981 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732409 0.9732409 0.9734714 0.9734714 0.9739565 0.9739565 0.9744126 0.9744126 0.9852826 0.9852826 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059155 1.0059155 1.0064991 1.0064991 1.0159052 1.0159052 1.0160255 1.0160255 1.0173408 1.0173408 1.0182416 1.0182416 1.0221743 1.0221743 1.0223473 1.0223473 1.0225882 1.0225882 1.0226539 1.0226539 1.0277264 1.0277264 1.0307243 1.0307243 1.0324190 1.0324190 1.0401027 1.0401027 1.0473283 1.0473283 1.0535709 1.0535709 1.0563148 1.0563148 1.0564881 1.0564881 1.0772435 1.0772435 1.0779070 1.0779070 1.0921000 1.0921000 1.1004644 1.1004644 1.1098838 1.1098838 1.1155693 1.1155693 1.1228951 1.1228951 1.1257714 1.1257714 1.1420461 1.1420461 1.1461004 1.1461004 1.1462477 1.1462477 1.1488800 1.1488800 1.1496308 1.1496308 1.1523897 1.1523897 1.1598409 1.1598409 1.1717190 1.1717190 1.1722187 1.1722187 1.1742974 1.1742974 1.1747568 1.1747568 1.1757904 1.1757904 1.1768095 1.1768096 1.1768474 1.1768474 1.1777533 1.1777533 1.1787444 1.1787444 1.1789251 1.1789251 1.1806572 1.1806572 1.1890447 1.1890448 1.1893709 1.1893709 1.1900389 1.1900389 1.1927853 1.1927853 1.1931391 1.1931391 1.1934372 1.1934372 1.1938564 1.1938564 1.1948871 1.1948871 1.2014062 1.2014062 1.2083370 1.2083370 1.2134920 1.2134920 1.2163822 1.2163822 1.2440761 1.2440761 1.2449894 1.2449894 1.2768952 1.2768952 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107148 1.3107148 1.3244635 1.3244635 1.3273760 1.3273760 1.3351803 1.3351803 1.3384869 1.3384869 1.3408079 1.3408079 1.3417540 1.3417540 1.3446841 1.3446841 1.3592591 1.3592591 1.3603446 1.3603446 1.3905577 1.3905577 1.4082214 1.4082214 1.4082344 1.4082344 1.4083780 1.4083780 1.4083949 1.4083949 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603814 1.4603814 1.4656071 1.4656071 1.4665593 1.4665593 1.4699828 1.4699828 1.4713430 1.4713430 1.4721222 1.4721222 1.4825744 1.4825744 1.4877695 1.4877695 1.4938592 1.4938592 1.4948272 1.4948272 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.044514.0399 1.0272 1.0271 1.0246 0.6742 1.2472 0.7314 1.2700 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0320 -6.1717 5.8412 -3.1107 0.2387 -0.3317 14.0005 -3.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1356 0.1973 0.1326 0.2163 4.8058 0.4236 0.0394 0.2508 QXX QXY QYY QZZ UP TO R :VZZ001: -2.35712 -0.00190 -2.37096 4.72809 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044514.0399 1.0272 1.0271 1.0246 0.6742 1.2472 0.7314 1.2699 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0321 -6.1713 5.8412 -3.1107 0.2377 -0.3330 14.0005 -3.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1355 0.1976 0.1327 0.2165 4.8068 0.4235 0.0394 0.2506 QXX QXY QYY QZZ UP TO R :VZZ002: -2.36026 0.00196 -2.36810 4.72836 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537818 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9184 -1.9331 5.2493 -0.6200 0.0097 -0.4703 0.0016 -0.6008 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0336 0.2937 0.1587 0.2962 0.1509 0.2799 0.0127 0.2829 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20274 3.28138 3.18492 -6.38766 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538051 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4080 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9183 -1.9328 5.2495 -0.6197 0.0097 -0.4698 0.0016 -0.6015 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2958 0.1586 0.2951 0.1513 0.2805 0.0127 0.2823 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18512 3.31035 3.21226 -6.39738 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537837 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9184 -1.9331 5.2493 -0.6200 0.0096 -0.4759 0.0016 -0.6000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0336 0.2938 0.1587 0.2962 0.1510 0.2800 0.0127 0.2828 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20516 -3.28030 3.18334 -6.38850 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538118 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9184 -1.9328 5.2496 -0.6197 0.0098 -0.4683 0.0016 -0.6015 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0335 0.2958 0.1585 0.2952 0.1513 0.2807 0.0127 0.2823 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18716 -3.30991 3.21031 -6.39747 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568838 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6679 -0.7120 0.1454 -0.1468 0.0028 -1.1861 0.0007 -1.5962 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0294 0.2204 3.7075 0.2563 0.0113 0.3794 0.0027 0.3916 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80941 0.07768 -3.80882 7.61822 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568925 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6680 -0.7117 0.1408 -0.1513 0.0028 -1.1856 0.0007 -1.5978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0293 0.2201 3.7123 0.2562 0.0113 0.3793 0.0027 0.3911 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82885 0.04526 -3.83696 7.66581 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568838 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6679 -0.7120 0.1426 -0.1494 0.0028 -1.1890 0.0007 -1.5984 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0294 0.2200 3.7103 0.2563 0.0113 0.3790 0.0027 0.3912 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80745 -0.04705 -3.80955 7.61700 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568906 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6679 -0.7118 0.1430 -0.1492 0.0028 -1.1854 0.0007 -1.5967 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0293 0.2211 3.7101 0.2566 0.0113 0.3796 0.0027 0.3914 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82831 -0.07862 -3.83682 7.66512 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.696999 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9510 0.0381 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6577 -0.8115 0.2502 -0.1537 0.0065 -1.6113 0.0019 -2.0955 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0367 0.2603 3.7007 0.2768 0.0316 0.4224 0.0079 0.3968 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12901 -8.35855 3.12851 -6.25751 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697006 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9510 0.0381 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6577 -0.8115 0.2492 -0.1542 0.0065 -1.6123 0.0019 -2.0965 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0368 0.2605 3.7018 0.2769 0.0316 0.4224 0.0079 0.3967 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12880 -8.35903 3.12817 -6.25697 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.018475 :SUM : SUM OF EIGENVALUES = -766.007012446 :XSUM : SUM OF EIGENVALUES = -766.574716885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.131158476 Phidc= 93.8711036518 Eimp-TrlogGimp= -43.000253406 Tr(Sigma*G)/2-Phidc= -50.7399451759 = 17.5256695216 sum_i Sigma_oo(i)*n(i)/2= 43.3724912274 *n/2= 44.1060037595 :EORB -29.8345400951 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.955831405 0.000000000 0.000000000 23.955831405 :1S 001: 1S -5586.651359301 Ry :2S 001: 2S -975.842864006 Ry :2PP001: 2P* -934.623350017 Ry :2P 001: 2P -814.978673811 Ry :3S 001: 3S -227.562209019 Ry :3PP001: 3P* -209.124538727 Ry :3P 001: 3P -182.925100663 Ry :3DD001: 3D* -152.196870561 Ry :3D 001: 3D -146.536152955 Ry :4S 001: 4S -47.857680610 Ry :4PP001: 4P* -40.081489623 Ry :4P 001: 4P -33.885018788 Ry :4DD001: 4D* -21.153491418 Ry :4D 001: 4D -20.003337821 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.114501103 0.000000000 0.000000000 -24.114501103 :1S 002: 1S -5586.651374664 Ry :2S 002: 2S -975.842880263 Ry :2PP002: 2P* -934.623366084 Ry :2P 002: 2P -814.978689999 Ry :3S 002: 3S -227.562225545 Ry :3PP002: 3P* -209.124555297 Ry :3P 002: 3P -182.925117082 Ry :3DD002: 3D* -152.196887177 Ry :3D 002: 3D -146.536169548 Ry :4S 002: 4S -47.857691908 Ry :4PP002: 4P* -40.081500815 Ry :4P 002: 4P -33.885029108 Ry :4DD002: 4D* -21.153501499 Ry :4D 002: 4D -20.003347632 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.501834428 0.000000000 0.000000000 94.501834428 :1S 003: 1S -1169.832098581 Ry :2S 003: 2S -157.442735932 Ry :2PP003: 2P* -143.181002337 Ry :2P 003: 2P -138.152992032 Ry :3S 003: 3S -23.441583243 Ry :3PP003: 3P* -18.262804605 Ry :3P 003: 3P -17.492041128 Ry :3DD003: 3D* -8.405197670 Ry :3D 003: 3D -8.270703418 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.786097805 0.000000000 0.000000000 86.786097805 :1S 004: 1S -1169.831817350 Ry :2S 004: 2S -157.442439033 Ry :2PP004: 2P* -143.180706898 Ry :2P 004: 2P -138.152696305 Ry :3S 004: 3S -23.441283563 Ry :3PP004: 3P* -18.262504757 Ry :3P 004: 3P -17.491741104 Ry :3DD004: 3D* -8.404896502 Ry :3D 004: 3D -8.270402186 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.703354294 0.000000000 0.000000000 94.703354294 :1S 005: 1S -1169.832098916 Ry :2S 005: 2S -157.442736243 Ry :2PP005: 2P* -143.181002638 Ry :2P 005: 2P -138.152992334 Ry :3S 005: 3S -23.441583985 Ry :3PP005: 3P* -18.262805344 Ry :3P 005: 3P -17.492041880 Ry :3DD005: 3D* -8.405198394 Ry :3D 005: 3D -8.270704147 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.673537375 0.000000000 0.000000000 86.673537375 :1S 006: 1S -1169.831818127 Ry :2S 006: 2S -157.442440351 Ry :2PP006: 2P* -143.180708117 Ry :2P 006: 2P -138.152697540 Ry :3S 006: 3S -23.441285979 Ry :3PP006: 3P* -18.262507164 Ry :3P 006: 3P -17.491743540 Ry :3DD006: 3D* -8.404898905 Ry :3D 006: 3D -8.270404600 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.762041198 0.000000000 0.000000000 265.762041198 :1S 007: 1S -36.591511028 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586800965 0.000000000 0.000000000 266.586800965 :1S 008: 1S -36.591307030 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786797723 0.000000000 0.000000000 265.786797723 :1S 009: 1S -36.591527209 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570261317 0.000000000 0.000000000 266.570261317 :1S 010: 1S -36.591319613 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.644025579 -180.050264664 -180.061726711 -1.804586215 :1S 011: 1S -36.638236860 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634314638 -180.055451862 -180.042796032 1.805558809 :1S 012: 1S -36.638236849 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.724927 0.000000 5496469.111105 5504166.836031 :RTO002: 2 7697.718187 0.000000 5496469.115676 5504166.833863 :RTO003: 3 163.937909 0.000000 72195.838598 72359.776507 :RTO004: 4 163.918084 0.000000 72195.839386 72359.757470 :RTO005: 5 163.937664 0.000000 72195.838581 72359.776244 :RTO006: 6 163.917771 0.000000 72195.839328 72359.757099 :RTO007: 7 15.118761 0.000000 304.084544 319.203305 :RTO008: 8 15.117635 0.000000 304.084640 319.202275 :RTO009: 9 15.118734 0.000000 304.084551 319.203286 :RTO010: 10 15.117410 0.000000 304.084637 319.202046 :RTO011: 11 14.964700 0.000000 304.065512 319.030212 :RTO012: 12 14.964690 0.000000 304.065513 319.030203 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2866958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2337594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2337584 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376452 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378779 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376638 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379450 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688381 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689249 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688381 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689058 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6969994 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970062 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01537 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711853 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376579 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378864 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688783 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689620 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688720 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970881 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001399 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000111 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000076 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000074 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000480 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000527 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000422 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000375 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000643 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001151 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001095 :DIS : CHARGE DISTANCE ( 0.0001574 for atom 1 spin 1) 0.0000727 :BIG check (qbig,qrms,qtot) 0.525D-04 0.620D-04 0.727D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 35 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 3.697E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 2.755E-04 % Step History 1 3.3287E-02 2.5519E+00 7.4753E-02 1.0000E+00 2 2.2420E-02 2.3992E-01 2.5004E-02 1.0000E+00 3 2.1572E-02 3.0987E+00 1.0848E-01 1.0000E+00 4 1.5955E-02 7.0603E-01 3.6793E-02 1.0000E+00 5 1.5494E-02 8.9259E-01 4.9860E-02 1.0000E+00 6 1.6065E-02 7.3614E-01 5.0472E-02 1.0000E+00 7 1.8986E-02 1.4522E+00 7.2555E-02 1.0000E+00 8 1.6462E-02 1.4522E+00 5.2584E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 27 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.731494E-06 4.994806E-04 -2.418224E-04 6.261862E+00 6.261507E+00 0.000000E+00 2 4.731494E-06 -4.994806E-04 -1.742526E-04 1.609671E+00 1.610149E+00 0.000000E+00 3 1.468443E-04 0.000000E+00 2.157193E-04 9.239108E-02 9.243559E-02 0.000000E+00 4 1.692819E-05 1.407817E-05 8.979685E-05 2.167361E-02 2.164742E-02 0.000000E+00 5 1.692819E-05 -1.407817E-05 3.401009E-04 1.297441E-02 1.297956E-02 0.000000E+00 6 -1.704739E-05 0.000000E+00 -6.663011E-05 8.923586E-04 9.134375E-04 0.000000E+00 7 -5.164189E-06 0.000000E+00 3.597957E-05 2.484667E-04 2.502829E-04 0.000000E+00 8 4.368518E-06 0.000000E+00 -2.657092E-05 2.873033E-04 2.894662E-04 0.000000E+00 :INFO : / 0.556D+03 0.426D+05 :INFO : Ratio Explained 1.580E-06 Expected diagonalization 4.9793E+00 2.7266E-03 :INFO : Singular value 6.262E+00 Weight 1.000E+00 Projections -1.256E-04 -5.134E-04 :INFO : Singular value 1.610E+00 Weight 1.000E+00 Projections -3.688E-04 1.738E-03 :INFO : Singular value 9.244E-02 Weight 9.991E-01 Projections 1.449E-04 7.153E-04 :INFO : Singular value 2.165E-02 Weight 9.844E-01 Projections 3.301E-04 5.945E-05 :INFO : Singular value 1.298E-02 Weight 9.577E-01 Projections 1.612E-03 5.594E-04 :INFO : Singular value 9.134E-04 Weight 1.009E-01 Projections 9.873E-04 1.103E-04 :INFO : Singular value 2.895E-04 Weight 1.115E-02 Projections 4.718E-04 5.952E-05 :INFO : Singular value 2.503E-04 Weight 8.356E-03 Projections 2.247E-04 -2.246E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 120.22 3.574E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 129.39 4.904E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.98 :INFO : Bounds 0.188D-01 0.200D+00 0.158D+01 0.188D-01 :DIRM : MEMORY 8/8 RESCALE 3.97 RED 0.539 PRED 0.053 NEXT 0.095 COND 7.79E-01 :INFOA : Angle MSEC to MSR1 Full 19.56 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.080E-06 |PRATT|= 1.095E-03 ANGLE= 76.0 DEGREES :DIRQ : |MSR1|= 2.664E-06 |PRATT|= 2.330E-03 ANGLE= 75.8 DEGREES :DIR : |MSR1|= 2.875E-06 |PRATT|= 2.574E-03 ANGLE= 75.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.73E-03 GREED: 0.019 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711868 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376579 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378875 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689617 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970879 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.29354756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.795 0.000 0.000 -6.795 partial forces :FOR002: 2.ATOM 6.847 0.000 0.000 6.847 partial forces :FOR003: 3.ATOM 2.846 0.000 0.000 2.846 partial forces :FOR004: 4.ATOM 2.534 0.000 0.000 2.534 partial forces :FOR005: 5.ATOM 2.830 0.000 0.000 2.830 partial forces :FOR006: 6.ATOM 2.547 0.000 0.000 2.547 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.806 0.000 0.000 -83.806 partial forces :FOR011: 11.ATOM 84.666 59.867 59.864 0.830 partial forces :FOR012: 12.ATOM 84.656 59.856 59.859 -0.825 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.795 partial forces :FCA002: 2.ATOM 0.000 0.000 6.847 partial forces :FCA003: 3.ATOM 0.000 0.000 2.846 partial forces :FCA004: 4.ATOM 0.000 0.000 2.534 partial forces :FCA005: 5.ATOM 0.000 0.000 2.830 partial forces :FCA006: 6.ATOM 0.000 0.000 2.547 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.806 partial forces :FCA011: 11.ATOM 59.867 59.864 0.830 partial forces :FCA012: 12.ATOM 59.856 59.859 -0.825 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.794835578 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.846887917 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.845703169 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.533634057 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.830162207 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.546976273 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181399604 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.829034860 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207708426 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.805619434 partial forces :FGL011: 11.ATOM 59.866645981 59.863543891 0.830286137 partial forces :FGL012: 12.ATOM 59.856462979 59.858990533 -0.824620805 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE117:117. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53409 *10**21 V / m**2 V20 TOT/SRF= 3.92664 -0.07047 V22 TOT/SRF= 0.00830 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25874 -0.00193 0.00000 -2.25852 0.00000 0.00000 -0.00193 -2.27535 0.00000 0.00000 -2.27557 0.00000 0.00000 0.00000 4.53409 0.00000 0.00000 4.53409 MAIN DIRECTIONS OF THE EFG 1.0000 0.1148 0.0000 -0.1148 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.5 :ETA001: ASYMM. ETA = 0.00376 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52361 *10**21 V / m**2 V20 TOT/SRF= 3.91756 -0.07050 V22 TOT/SRF= 0.00260 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25920 0.00195 0.00000 -2.25855 0.00000 0.00000 0.00195 -2.26441 0.00000 0.00000 -2.26506 0.00000 0.00000 0.00000 4.52361 0.00000 0.00000 4.52361 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3334 0.0000 0.3334 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.4 :ETA002: ASYMM. ETA = 0.00144 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00862 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21606 3.30285 0.00000 6.51031 0.00000 0.00000 3.30285 3.19882 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54374 *10**21 V / m**2 V20 TOT/SRF= -5.56354 -0.03583 V22 TOT/SRF= -0.01319 -0.00009 V22M TOT/SRF= 3.33160 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33160 0.00000 -0.11952 0.00000 0.00000 3.33160 3.22531 0.00000 0.00000 6.54374 0.00000 0.00000 0.00000 -6.42423 0.00000 0.00000 -6.42423 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50916 *10**21 V / m**2 V20 TOT/SRF= -5.55573 -0.03580 V22 TOT/SRF= 0.01138 0.00009 V22M TOT/SRF= -3.30154 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30154 0.00000 6.50916 0.00000 0.00000 -3.30154 3.19623 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41520 0.00000 0.00000 -6.41520 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01212 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20030 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22455 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24790 *10**21 V / m**2 V20 TOT/SRF= 7.14289 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12413 0.07796 0.00000 -4.20191 0.00000 0.00000 0.07796 -4.12377 0.00000 0.00000 -4.04599 0.00000 0.00000 0.00000 8.24790 0.00000 0.00000 8.24790 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29613 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29613 0.00000 0.00000 8.29613 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24717 *10**21 V / m**2 V20 TOT/SRF= 7.14226 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12224 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24717 0.00000 0.00000 8.24717 MAIN DIRECTIONS OF THE EFG 1.0000 0.9719 0.0000 -0.9719 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29498 *10**21 V / m**2 V20 TOT/SRF= 7.18366 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14350 -0.07894 0.00000 -4.06845 0.00000 0.00000 -0.07894 -4.15148 0.00000 0.00000 -4.22653 0.00000 0.00000 0.00000 8.29498 0.00000 0.00000 8.29498 MAIN DIRECTIONS OF THE EFG 1.0000 0.9508 0.0000 -0.9508 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75661 *10**21 V / m**2 V20 TOT/SRF= -5.94859 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32215 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43455 -9.32215 -0.07626 12.75661 0.00000 0.00000 -9.32215 3.43430 -0.11411 0.00000 -5.86959 0.00000 -0.07626 -0.11411 -6.86884 0.00000 0.00000 -6.88701 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75672 *10**21 V / m**2 V20 TOT/SRF= -5.94803 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32258 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43453 -9.32258 0.07428 12.75672 0.00000 0.00000 -9.32258 3.43366 0.11664 0.00000 -5.87022 0.00000 0.07428 0.11664 -6.86819 0.00000 0.00000 -6.88650 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.733815058 0.000000000 0.000000000 -30.733815058 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.976005328 0.000000000 0.000000000 30.976005328 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.661874382 0.000000000 0.000000000 -91.661874382 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.256235966 0.000000000 0.000000000 -84.256235966 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.870210721 0.000000000 0.000000000 -91.870210721 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.124480024 0.000000000 0.000000000 -84.124480024 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.942883686 0.000000000 0.000000000 -348.942883686 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.414935285 0.000000000 0.000000000 -350.414935285 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994690707 0.000000000 0.000000000 -348.994690707 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.377059197 0.000000000 0.000000000 -350.377059197 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309562408 239.916886774 239.924844096 2.633584550 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.290232814 239.912065339 239.902346372 -2.631956160 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254495E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254495E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254495E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254495E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534009E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534009E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540124E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540124E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534063E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534063E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540046E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540046E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234656E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234656E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212443E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212443E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234946E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234946E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212496E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212496E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444536E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444536E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444520E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444520E-02 :DEN : DENSITY INTEGRAL = -154607.59308316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 154 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 175 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 161 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 173 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 171 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 196 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 196 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984500 -6.2984473 -6.2984471 -6.2984447 -6.2981489 :EIG00006: -6.2981488 -6.2981474 -6.2981473 -3.6852832 -3.6852713 :EIG00011: -3.6852696 -3.6852645 -3.6852556 -3.6852543 -3.6852372 :EIG00016: -3.6852340 -3.6851900 -3.6851873 -3.6851867 -3.6851839 :EIG00021: -3.6851760 -3.6851712 -3.6851694 -3.6851686 -3.6851265 :EIG00026: -3.6850912 -3.6850751 -3.6850733 -3.6850668 -3.6850503 :EIG00031: -3.6850495 -3.6850345 -3.6784810 -3.6784757 -3.6784726 :EIG00036: -3.6784614 -3.6784366 -3.6784282 -3.6784271 -3.6784249 :EIG00041: -3.6771356 -3.6771230 -3.6771185 -3.6771154 -3.6771136 :EIG00046: -3.6771084 -3.6771046 -3.6771026 -3.6771013 -3.6770996 :EIG00051: -3.6770959 -3.6770942 -3.6770872 -3.6770812 -3.6770784 :EIG00056: -3.6770770 -3.6681552 -3.6681544 -3.6681522 -3.6681452 :EIG00061: -3.6681428 -3.6681296 -3.6681105 -3.6680893 -3.1244006 :EIG00066: -3.1243969 -3.1243960 -3.1243906 -3.1243756 -3.1243711 :EIG00071: -3.1243650 -3.1243590 -3.1230669 -3.1230648 -3.1230370 :EIG00076: -3.1230359 -3.1230260 -3.1230188 -3.1230187 -3.1230083 :EIG00081: -3.1184701 -3.1184432 -3.1184370 -3.1184036 -3.1183792 :EIG00086: -3.1183790 -3.1183614 -3.1183613 -1.9415853 -1.9413332 :EIG00091: -1.9409163 -1.9405482 -1.9377506 -1.9373919 -1.9370282 :EIG00096: -1.9369009 -1.9367813 -1.9367678 -1.9367079 -1.9365775 :EIG00101: -1.9358712 -1.9358680 -1.9358652 -1.9358637 -0.8931892 :EIG00106: -0.8923896 -0.8912752 -0.8905039 -0.8340962 -0.8340925 :EIG00111: -0.8339980 -0.8339950 -0.8016288 -0.8015884 -0.8015692 :EIG00116: -0.8014598 -0.8005855 -0.8005691 -0.8004662 -0.8004642 :EIG00121: -0.7471480 -0.7459531 -0.7415850 -0.7413388 -0.7413314 :EIG00126: -0.7392426 -0.7392414 -0.7339970 -0.7250811 -0.7229408 :EIG00131: -0.7229387 -0.7220328 -0.7205072 -0.7205062 -0.7196706 :EIG00136: -0.7195527 -0.6442097 -0.6442082 -0.6416858 -0.6416664 :EIG00141: -0.6372526 -0.6372149 -0.6322345 -0.6322201 -0.6277976 :EIG00146: -0.6277927 -0.6258210 -0.6258198 -0.6236675 -0.6236540 :EIG00151: -0.6223645 -0.6223207 -0.6200615 -0.6199440 -0.6176856 :EIG00156: -0.6174912 -0.6144553 -0.6142015 -0.6141060 -0.6119080 :EIG00161: -0.6090623 -0.6078729 -0.6042426 -0.6023625 -0.6017109 :EIG00166: -0.6014037 -0.6013437 -0.6011110 -0.6002946 -0.5980828 :EIG00171: -0.5979857 -0.5969843 -0.5964678 -0.5960797 -0.5960586 :EIG00176: -0.5947876 -0.5920156 -0.5919828 -0.5896718 -0.5896259 :EIG00181: -0.5799876 -0.5748089 -0.5740364 -0.5731636 -0.0333176 :EIG00186: -0.0333095 -0.0333082 -0.0332817 -0.0286487 -0.0286362 :EIG00191: -0.0286274 -0.0286226 0.0583949 0.0584019 0.0597148 :EIG00196: 0.0597152 0.1404238 0.1404430 0.1413008 0.1413650 :EIG00201: 0.1431649 0.1432197 0.1442014 0.1442120 0.1613221 :EIG00206: 0.1617591 0.1638462 0.1663407 0.1693383 0.1693398 :EIG00211: 0.1726998 0.1727001 0.1871954 0.1873958 0.1879496 :EIG00216: 0.1885499 0.1917641 0.1921148 0.1926131 0.1929907 :EIG00221: 0.2249205 0.2340682 0.2448107 0.2496249 0.2687172 :EIG00226: 0.2687948 0.2692716 0.2693065 0.2697300 0.2701786 :EIG00231: 0.2706981 0.2724185 0.3100159 0.3103162 0.3173823 :EIG00236: 0.3184654 0.3318087 0.3318607 0.3333538 0.3341430 :EIG00241: 0.3355971 0.3356914 0.3365068 0.3378081 0.3378872 :EIG00246: 0.3385359 0.3394145 0.3436094 0.3445682 0.3461156 :EIG00251: 0.3468748 0.3474538 0.3539492 0.3600964 0.3602225 :EIG00256: 0.3630717 0.3643176 0.3685907 0.3718428 0.3723163 :EIG00261: 0.3734608 0.3756356 0.3794728 0.3814640 0.3816041 :EIG00266: 0.3844518 0.3861477 0.3906827 0.3927515 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977653 0.3989681 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021461 0.4027114 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148154 0.4812161 :EIG00286: 0.4812511 0.4874232 0.4876068 0.4960373 0.4962350 :EIG00291: 0.5010857 0.5012834 0.5017581 0.5017735 0.5021709 :EIG00296: 0.5022394 0.5774046 0.5776979 0.5780612 0.5784523 :EIG00301: 0.5792995 0.5801940 0.5803611 0.5805401 0.6606170 :EIG00306: 0.6606314 0.6614190 0.6615496 0.6855952 0.6904272 :EIG00311: 0.6931761 0.6933421 0.7647656 0.7679551 0.7720283 :EIG00316: 0.7778172 0.7834833 0.7836825 0.7874652 0.7901614 :EIG00321: 0.7908742 0.7971460 0.8000698 0.8155266 0.8407455 :EIG00326: 0.8407790 0.8561707 0.8562332 0.8808895 0.8809623 :EIG00331: 0.8843809 0.8969179 0.9019296 0.9027055 0.9042115 :EIG00336: 0.9127611 0.9202482 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674196 0.9675805 0.9675956 0.9677936 0.9693751 :EIG00346: 0.9695706 0.9700414 0.9705065 0.9852646 1.0017437 :EIG00351: 1.0031767 1.0046684 1.0060745 1.0065271 1.0159637 :EIG00356: 1.0165667 1.0170456 1.0170710 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275847 1.0306410 1.0321958 :EIG00366: 1.0398945 1.0470372 1.0534114 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921088 1.1004725 1.1099163 :EIG00376: 1.1156497 1.1237266 1.1249737 1.1419225 1.1463123 :EIG00381: 1.1463731 1.1486980 1.1494053 1.1519415 1.1596141 :EIG00386: 1.1716781 1.1722439 1.1742392 1.1750683 1.1755548 :EIG00391: 1.1766490 1.1769401 1.1776101 1.1785901 1.1788259 :EIG00396: 1.1806077 1.1892181 1.1894065 1.1900299 1.1929701 :EIG00401: 1.1930104 1.1933959 1.1937951 1.1946783 1.2014058 :EIG00406: 1.2080555 1.2136308 1.2160304 1.2441305 1.2448545 :EIG00411: 1.2769015 1.2790449 1.2817688 1.2853729 1.2874004 :EIG00416: 1.2956481 1.2985680 1.3107006 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385177 1.3407836 1.3417332 1.3446651 :EIG00426: 1.3592800 1.3603444 1.3905414 1.4081767 1.4082324 :EIG00431: 1.4083400 1.4083448 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432729 1.4617344 1.4654173 1.4661014 1.4715767 :EIG00441: 1.4720390 1.4734899 1.4875441 1.4931531 1.4951300 :EIG00446: 1.4979935 1.4997816 1.5147350 1.5293017 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583236 1.5607392 1.5622448 :EIG00456: 1.5630291 1.5632116 1.5677023 1.5692606 1.5699750 :EIG00461: 1.5726792 1.5732941 1.5751041 1.5752089 1.5948406 :EIG00466: 1.5969394 1.6148307 1.6198065 1.6238501 1.6362286 :EIG00471: 1.6505706 1.6509101 1.6606216 1.6711897 1.6771350 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133804 1.7190938 1.7274701 1.7491780 1.7717103 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044253 1.8056191 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515393 1.8568161 1.8579726 1.8690395 1.8794948 :EIG00501: 1.8950682 1.9016389 1.9023794 1.9076950 1.9112166 :EIG00506: 1.9114465 1.9257788 1.9407358 1.9440972 1.9470049 :EIG00511: 1.9487439 1.9499830 1.9606619 1.9617350 1.9725518 :EIG00516: 1.9787574 1.9801228 1.9824907 1.9866892 1.9964405 :EIG00521: 2.0051105 2.0113795 2.0120326 2.0122302 2.0187625 :EIG00526: 2.0189830 2.0231433 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589164 :EIG00541: 2.0606334 2.0697570 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868184 2.0899038 2.0931706 2.0973733 2.0993029 :EIG00551: 2.1021390 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164074 2.1165691 2.1265012 :EIG00561: 2.1276941 2.1292693 2.1299265 2.1414369 2.1426959 :EIG00566: 2.1448557 2.1486836 2.1554529 2.1646422 2.1708493 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056453 :EIG00576: 2.2271994 2.2536514 2.2556467 2.2621883 2.2649456 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981218 :EIG00591: 2.2982659 2.3056891 2.3073657 2.3120467 2.3130775 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431152 2.3484460 2.3493512 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592365 2.3614929 2.3617297 2.3631053 :EIG00611: 2.3684987 2.3732381 2.3798245 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996199 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066482 2.4125240 2.4135098 2.4152637 2.4171930 :EIG00626: 2.4186599 2.4233362 2.4234353 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642555 2.4729477 2.4754662 :EIG00641: 2.4770097 2.4796628 2.4816429 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984500 -6.2984500 -6.2984473 -6.2984473 -6.2984471 -6.2984471 -6.2984447 -6.2984447 -6.2981489 -6.2981489 -6.2981488 -6.2981488 -6.2981474 -6.2981474 -6.2981473 -6.2981473 -3.8134842 -3.8134842 -3.8134583 -3.8134583 -3.8134459 -3.8134459 -3.8134192 -3.8134192 -3.8134187 -3.8134187 -3.8134084 -3.8134084 -3.8134058 -3.8134058 -3.8134014 -3.8134014 -3.8133129 -3.8133129 -3.8133077 -3.8133077 -3.8132981 -3.8132981 -3.8132905 -3.8132905 -3.8132381 -3.8132381 -3.8132328 -3.8132328 -3.8132319 -3.8132319 -3.8132311 -3.8132311 -3.8044775 -3.8044775 -3.8044643 -3.8044643 -3.8044588 -3.8044588 -3.8044530 -3.8044530 -3.8044502 -3.8044502 -3.8044475 -3.8044475 -3.8044449 -3.8044449 -3.8044299 -3.8044299 -3.7062431 -3.7062430 -3.7060850 -3.7060849 -3.7059636 -3.7059636 -3.7059410 -3.7059409 -3.7052200 -3.7052199 -3.7050974 -3.7050974 -3.7050956 -3.7050955 -3.7049324 -3.7049323 -3.5868083 -3.5868083 -3.5867873 -3.5867873 -3.5867725 -3.5867725 -3.5867526 -3.5867525 -3.5867212 -3.5867212 -3.5867113 -3.5867113 -3.5867088 -3.5867088 -3.5867057 -3.5867057 -3.5827072 -3.5827072 -3.5826926 -3.5826926 -3.5826899 -3.5826899 -3.5826577 -3.5826577 -3.5826429 -3.5826429 -3.5826349 -3.5826349 -3.5826336 -3.5826336 -3.5826319 -3.5826319 -3.5815429 -3.5815429 -3.5815344 -3.5815344 -3.5815237 -3.5815237 -3.5815219 -3.5815219 -3.5814997 -3.5814997 -3.5814878 -3.5814878 -3.5814857 -3.5814857 -3.5814801 -3.5814801 -3.5739763 -3.5739763 -3.5739640 -3.5739640 -3.5739599 -3.5739599 -3.5739554 -3.5739554 -3.5739515 -3.5739515 -3.5739485 -3.5739485 -3.5739425 -3.5739425 -3.5739212 -3.5739212 -2.8440773 -2.8440773 -2.8440211 -2.8440211 -2.8439891 -2.8439891 -2.8439296 -2.8439296 -2.8414983 -2.8414983 -2.8414561 -2.8414561 -2.8414471 -2.8414471 -2.8414358 -2.8414358 -2.8387105 -2.8387105 -2.8386499 -2.8386499 -2.8386153 -2.8386153 -2.8386020 -2.8386019 -2.8383620 -2.8383620 -2.8383512 -2.8383512 -2.8383181 -2.8383181 -2.8383039 -2.8383039 -1.9415850 -1.9415850 -1.9413320 -1.9413320 -1.9409132 -1.9409132 -1.9405431 -1.9405431 -1.9377501 -1.9377501 -1.9373897 -1.9373897 -1.9370254 -1.9370254 -1.9368993 -1.9368993 -1.9367812 -1.9367812 -1.9367676 -1.9367676 -1.9367068 -1.9367068 -1.9365744 -1.9365744 -1.9358712 -1.9358712 -1.9358680 -1.9358680 -1.9358652 -1.9358652 -1.9358637 -1.9358637 -0.8936234 -0.8936234 -0.8928250 -0.8928250 -0.8917160 -0.8917160 -0.8909513 -0.8909513 -0.8347697 -0.8347697 -0.8347667 -0.8347667 -0.8346665 -0.8346665 -0.8346651 -0.8346651 -0.8044204 -0.8044204 -0.8044050 -0.8044050 -0.8043635 -0.8043635 -0.8043213 -0.8043213 -0.7981009 -0.7981009 -0.7980705 -0.7980705 -0.7980567 -0.7980567 -0.7980432 -0.7980432 -0.7487167 -0.7487167 -0.7477085 -0.7477085 -0.7434978 -0.7434978 -0.7423186 -0.7423186 -0.7423120 -0.7423120 -0.7403299 -0.7403299 -0.7403118 -0.7403118 -0.7360581 -0.7360581 -0.7259952 -0.7259952 -0.7245928 -0.7245928 -0.7245803 -0.7245803 -0.7238142 -0.7238142 -0.7225077 -0.7225077 -0.7224668 -0.7224668 -0.7207741 -0.7207741 -0.7205636 -0.7205636 -0.6760846 -0.6760846 -0.6760801 -0.6760801 -0.6743450 -0.6743450 -0.6742916 -0.6742916 -0.6640005 -0.6640005 -0.6636390 -0.6636390 -0.6628790 -0.6628790 -0.6615413 -0.6615413 -0.6594314 -0.6594314 -0.6589922 -0.6589922 -0.6573402 -0.6573402 -0.6569183 -0.6569183 -0.6552322 -0.6552322 -0.6551349 -0.6551349 -0.6546180 -0.6546180 -0.6544657 -0.6544657 -0.6110510 -0.6110510 -0.6110477 -0.6110477 -0.6109159 -0.6109159 -0.6109136 -0.6109136 -0.5946727 -0.5946727 -0.5945423 -0.5945423 -0.5940235 -0.5940235 -0.5936222 -0.5936222 -0.5924819 -0.5924819 -0.5917520 -0.5917520 -0.5916119 -0.5916119 -0.5902599 -0.5902599 -0.5852588 -0.5852588 -0.5847230 -0.5847230 -0.5845040 -0.5845040 -0.5835803 -0.5835803 -0.5823642 -0.5823642 -0.5814366 -0.5814366 -0.5796352 -0.5796352 -0.5786337 -0.5786337 -0.5779997 -0.5779997 -0.5774485 -0.5774485 -0.5759078 -0.5759078 -0.5751558 -0.5751558 -0.5725183 -0.5725183 -0.5724426 -0.5724426 -0.5716960 -0.5716960 -0.5715996 -0.5715996 -0.5646738 -0.5646737 -0.5593533 -0.5593533 -0.5573899 -0.5573899 -0.5572760 -0.5572760 -0.0346078 -0.0346078 -0.0345988 -0.0345988 -0.0345985 -0.0345985 -0.0345759 -0.0345759 -0.0313205 -0.0313205 -0.0313101 -0.0313101 -0.0312993 -0.0312993 -0.0312982 -0.0312982 0.0589390 0.0589390 0.0589466 0.0589466 0.0603135 0.0603135 0.0603151 0.0603151 0.1326890 0.1326890 0.1326903 0.1326903 0.1329550 0.1329550 0.1329727 0.1329727 0.1462095 0.1462095 0.1462689 0.1462689 0.1464304 0.1464304 0.1464864 0.1464864 0.1579817 0.1579817 0.1583018 0.1583018 0.1600744 0.1600744 0.1621916 0.1621916 0.1725499 0.1725500 0.1727970 0.1727970 0.1734248 0.1734248 0.1739067 0.1739067 0.1748353 0.1748354 0.1755216 0.1755216 0.1757938 0.1757938 0.1758270 0.1758270 0.2055879 0.2055879 0.2059065 0.2059065 0.2064639 0.2064639 0.2069567 0.2069567 0.2285069 0.2285069 0.2366061 0.2366061 0.2455105 0.2455105 0.2490469 0.2490469 0.2603233 0.2603233 0.2607639 0.2607639 0.2628702 0.2628702 0.2650151 0.2650152 0.2730973 0.2730974 0.2733869 0.2733869 0.2740542 0.2740542 0.2743264 0.2743264 0.3098326 0.3098326 0.3101644 0.3101644 0.3169315 0.3169315 0.3180871 0.3180871 0.3312842 0.3312842 0.3317386 0.3317386 0.3333529 0.3333529 0.3338522 0.3338522 0.3338770 0.3338770 0.3344285 0.3344285 0.3357330 0.3357330 0.3369841 0.3369841 0.3387963 0.3387963 0.3394516 0.3394517 0.3401325 0.3401326 0.3442266 0.3442266 0.3447737 0.3447737 0.3455756 0.3455756 0.3465364 0.3465364 0.3474714 0.3474714 0.3542181 0.3542181 0.3583262 0.3583262 0.3586582 0.3586582 0.3615499 0.3615500 0.3626492 0.3626492 0.3691027 0.3691028 0.3719810 0.3719810 0.3723805 0.3723805 0.3734398 0.3734398 0.3756756 0.3756756 0.3779394 0.3779394 0.3799326 0.3799326 0.3807497 0.3807497 0.3842412 0.3842412 0.3846909 0.3846909 0.3906130 0.3906130 0.3920694 0.3920694 0.3925356 0.3925356 0.3946973 0.3946973 0.3949706 0.3949706 0.3969575 0.3969575 0.3970361 0.3970361 0.3989515 0.3989515 0.3999150 0.3999150 0.4001410 0.4001410 0.4009936 0.4009936 0.4021318 0.4021318 0.4037346 0.4037346 0.4081584 0.4081584 0.4083345 0.4083345 0.4147610 0.4147610 0.4148740 0.4148740 0.4707132 0.4707132 0.4771141 0.4771141 0.4848046 0.4848046 0.4885537 0.4885537 0.4903323 0.4903323 0.4939255 0.4939255 0.4985188 0.4985188 0.5006993 0.5006994 0.5085504 0.5085504 0.5094166 0.5094166 0.5125417 0.5125417 0.5159837 0.5159837 0.5613773 0.5613773 0.5619975 0.5619975 0.5625908 0.5625908 0.5627814 0.5627814 0.5922727 0.5922727 0.5929351 0.5929351 0.5934606 0.5934606 0.5935270 0.5935270 0.6645357 0.6645357 0.6645812 0.6645812 0.6653184 0.6653184 0.6653397 0.6653397 0.6900482 0.6900482 0.6951940 0.6951940 0.6982260 0.6982260 0.6985273 0.6985273 0.7647695 0.7647695 0.7683228 0.7683228 0.7720467 0.7720467 0.7779816 0.7779816 0.7839760 0.7839760 0.7864771 0.7864771 0.7918228 0.7918228 0.7945419 0.7945419 0.7949970 0.7949970 0.7972056 0.7972056 0.8014902 0.8014902 0.8155717 0.8155717 0.8408031 0.8408031 0.8408534 0.8408534 0.8563041 0.8563041 0.8563809 0.8563809 0.8810611 0.8810611 0.8811530 0.8811530 0.8843719 0.8843719 0.8968501 0.8968501 0.9021298 0.9021298 0.9029173 0.9029173 0.9042188 0.9042188 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583026 0.9583026 0.9673982 0.9673982 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732408 0.9732408 0.9734713 0.9734713 0.9739564 0.9739564 0.9744125 0.9744125 0.9852826 0.9852826 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059156 1.0059156 1.0064992 1.0064992 1.0159052 1.0159052 1.0160256 1.0160256 1.0173408 1.0173408 1.0182416 1.0182416 1.0221744 1.0221744 1.0223473 1.0223473 1.0225882 1.0225882 1.0226540 1.0226540 1.0277265 1.0277265 1.0307243 1.0307243 1.0324191 1.0324191 1.0401028 1.0401028 1.0473284 1.0473284 1.0535709 1.0535709 1.0563148 1.0563148 1.0564882 1.0564882 1.0772436 1.0772436 1.0779071 1.0779071 1.0921001 1.0921001 1.1004645 1.1004645 1.1098838 1.1098838 1.1155694 1.1155694 1.1228952 1.1228952 1.1257714 1.1257714 1.1420461 1.1420461 1.1461004 1.1461004 1.1462477 1.1462477 1.1488800 1.1488800 1.1496309 1.1496309 1.1523897 1.1523897 1.1598410 1.1598410 1.1717191 1.1717191 1.1722187 1.1722187 1.1742974 1.1742974 1.1747568 1.1747569 1.1757905 1.1757905 1.1768096 1.1768096 1.1768475 1.1768475 1.1777533 1.1777533 1.1787445 1.1787445 1.1789252 1.1789252 1.1806573 1.1806573 1.1890448 1.1890448 1.1893710 1.1893710 1.1900390 1.1900390 1.1927854 1.1927854 1.1931392 1.1931392 1.1934373 1.1934373 1.1938564 1.1938564 1.1948872 1.1948872 1.2014063 1.2014063 1.2083371 1.2083371 1.2134920 1.2134920 1.2163823 1.2163823 1.2440761 1.2440761 1.2449894 1.2449894 1.2768953 1.2768953 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107148 1.3107148 1.3244635 1.3244635 1.3273760 1.3273760 1.3351803 1.3351803 1.3384870 1.3384870 1.3408079 1.3408079 1.3417540 1.3417540 1.3446841 1.3446841 1.3592591 1.3592591 1.3603446 1.3603446 1.3905578 1.3905578 1.4082213 1.4082213 1.4082343 1.4082343 1.4083779 1.4083779 1.4083949 1.4083949 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603814 1.4603814 1.4656071 1.4656071 1.4665593 1.4665593 1.4699827 1.4699828 1.4713430 1.4713430 1.4721222 1.4721222 1.4825744 1.4825744 1.4877695 1.4877695 1.4938591 1.4938592 1.4948272 1.4948272 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232163 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.042914.0399 1.0272 1.0271 1.0246 0.6742 1.2465 0.7312 1.2696 1.2697 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0325 -6.1701 5.8428 -3.1098 0.2293 -0.3445 13.9999 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1351 0.1877 0.1310 0.2167 4.8135 0.4227 0.0399 0.2530 QXX QXY QYY QZZ UP TO R :VZZ001: -2.33614 -0.00194 -2.34997 4.68610 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232163 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.042914.0399 1.0272 1.0271 1.0246 0.6742 1.2465 0.7312 1.2696 1.2697 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0326 -6.1697 5.8428 -3.1098 0.2299 -0.3435 14.0000 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1350 0.1861 0.1310 0.2171 4.8129 0.4226 0.0399 0.2531 QXX QXY QYY QZZ UP TO R :VZZ002: -2.33921 0.00196 -2.34720 4.68640 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9184 -1.9330 5.2505 -0.6199 0.0112 -0.4136 0.0016 -0.5728 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0336 0.2971 0.1576 0.2977 0.1495 0.2811 0.0126 0.2848 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20276 3.28178 3.18498 -6.38774 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538067 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9185 -1.9327 5.2505 -0.6195 0.0110 -0.4178 0.0016 -0.5725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0333 0.2962 0.1575 0.2964 0.1501 0.2807 0.0126 0.2838 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18514 3.31081 3.21226 -6.39740 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537838 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9184 -1.9330 5.2502 -0.6199 0.0111 -0.4137 0.0016 -0.5729 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0336 0.2969 0.1578 0.2974 0.1495 0.2811 0.0126 0.2844 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20519 -3.28070 3.18338 -6.38857 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538107 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9185 -1.9326 5.2503 -0.6196 0.0110 -0.4200 0.0016 -0.5715 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0333 0.2968 0.1578 0.2970 0.1501 0.2810 0.0126 0.2837 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18717 -3.31038 3.21033 -6.39750 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568857 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6700 -0.7111 0.1791 -0.1249 0.0031 -1.0801 0.0007 -1.4831 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0274 0.2210 3.6739 0.2582 0.0110 0.3832 0.0027 0.3950 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80924 0.07770 -3.80867 7.61791 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568943 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6700 -0.7109 0.1810 -0.1239 0.0031 -1.0781 0.0007 -1.4763 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0273 0.2178 3.6721 0.2569 0.0110 0.3829 0.0027 0.3949 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82879 0.04521 -3.83690 7.66569 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568852 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6701 -0.7111 0.1781 -0.1254 0.0031 -1.0780 0.0007 -1.4796 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0273 0.2205 3.6749 0.2582 0.0110 0.3831 0.0027 0.3948 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80729 -0.04701 -3.80944 7.61673 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568950 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6700 -0.7110 0.1797 -0.1248 0.0031 -1.0813 0.0007 -1.4769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0274 0.2198 3.6734 0.2572 0.0110 0.3832 0.0027 0.3951 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82827 -0.07864 -3.83677 7.66504 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697032 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9510 0.0380 0.0097 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6575 -0.8116 0.2030 -0.1826 0.0062 -1.6673 0.0018 -2.2411 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0370 0.2544 3.7480 0.2754 0.0318 0.4226 0.0080 0.3919 QXX QXY QYY QZZ UP TO R :VZZ011: 3.12977 -8.35909 3.12926 -6.25903 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697038 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9510 0.0380 0.0097 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6574 -0.8116 0.2042 -0.1819 0.0062 -1.6689 0.0018 -2.2372 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0370 0.2545 3.7469 0.2758 0.0318 0.4226 0.0080 0.3922 QXX QXY QYY QZZ UP TO R :VZZ012: 3.12956 -8.35956 3.12893 -6.25849 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.003438 :SUM : SUM OF EIGENVALUES = -766.013151691 :XSUM : SUM OF EIGENVALUES = -766.580945762 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1277740167 Phidc= 93.8496207764 Eimp-TrlogGimp= -42.9802449499 Tr(Sigma*G)/2-Phidc= -50.7218467596 = 17.525051725 sum_i Sigma_oo(i)*n(i)/2= 43.3682608916 *n/2= 44.0943554553 :EORB -29.8238984217 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.945535508 0.000000000 0.000000000 23.945535508 :1S 001: 1S -5586.651359944 Ry :2S 001: 2S -975.842864608 Ry :2PP001: 2P* -934.623350630 Ry :2P 001: 2P -814.978674417 Ry :3S 001: 3S -227.562209520 Ry :3PP001: 3P* -209.124539236 Ry :3P 001: 3P -182.925101159 Ry :3DD001: 3D* -152.196871079 Ry :3D 001: 3D -146.536153469 Ry :4S 001: 4S -47.857680922 Ry :4PP001: 4P* -40.081489933 Ry :4P 001: 4P -33.885019076 Ry :4DD001: 4D* -21.153491703 Ry :4D 001: 4D -20.003338100 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.123298174 0.000000000 0.000000000 -24.123298174 :1S 002: 1S -5586.651374787 Ry :2S 002: 2S -975.842880341 Ry :2PP002: 2P* -934.623366172 Ry :2P 002: 2P -814.978690082 Ry :3S 002: 3S -227.562225557 Ry :3PP002: 3P* -209.124555313 Ry :3P 002: 3P -182.925117094 Ry :3DD002: 3D* -152.196887198 Ry :3D 002: 3D -146.536169567 Ry :4S 002: 4S -47.857691929 Ry :4PP002: 4P* -40.081500837 Ry :4P 002: 4P -33.885029137 Ry :4DD002: 4D* -21.153501531 Ry :4D 002: 4D -20.003347667 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.506330695 0.000000000 0.000000000 94.506330695 :1S 003: 1S -1169.832099194 Ry :2S 003: 2S -157.442736534 Ry :2PP003: 2P* -143.181002941 Ry :2P 003: 2P -138.152992635 Ry :3S 003: 3S -23.441583823 Ry :3PP003: 3P* -18.262805185 Ry :3P 003: 3P -17.492041708 Ry :3DD003: 3D* -8.405198250 Ry :3D 003: 3D -8.270703998 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.788907379 0.000000000 0.000000000 86.788907379 :1S 004: 1S -1169.831817773 Ry :2S 004: 2S -157.442439467 Ry :2PP004: 2P* -143.180707331 Ry :2P 004: 2P -138.152696738 Ry :3S 004: 3S -23.441284019 Ry :3PP004: 3P* -18.262505213 Ry :3P 004: 3P -17.491741561 Ry :3DD004: 3D* -8.404896959 Ry :3D 004: 3D -8.270402644 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.701228330 0.000000000 0.000000000 94.701228330 :1S 005: 1S -1169.832098557 Ry :2S 005: 2S -157.442735876 Ry :2PP005: 2P* -143.181002273 Ry :2P 005: 2P -138.152991969 Ry :3S 005: 3S -23.441583598 Ry :3PP005: 3P* -18.262804958 Ry :3P 005: 3P -17.492041493 Ry :3DD005: 3D* -8.405198008 Ry :3D 005: 3D -8.270703761 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.672238083 0.000000000 0.000000000 86.672238083 :1S 006: 1S -1169.831816073 Ry :2S 006: 2S -157.442438403 Ry :2PP006: 2P* -143.180706152 Ry :2P 006: 2P -138.152695578 Ry :3S 006: 3S -23.441284199 Ry :3PP006: 3P* -18.262505383 Ry :3P 006: 3P -17.491741764 Ry :3DD006: 3D* -8.404897127 Ry :3D 006: 3D -8.270402824 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.761992292 0.000000000 0.000000000 265.761992292 :1S 007: 1S -36.591511969 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586592624 0.000000000 0.000000000 266.586592624 :1S 008: 1S -36.591308133 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786852310 0.000000000 0.000000000 265.786852310 :1S 009: 1S -36.591527023 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570558740 0.000000000 0.000000000 266.570558740 :1S 010: 1S -36.591318837 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643950038 -180.050291595 -180.061596086 -1.804273380 :1S 011: 1S -36.638237174 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634390325 -180.055424012 -180.042926772 1.805973373 :1S 012: 1S -36.638237042 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.721817 0.000000 5496469.111334 5504166.833151 :RTO002: 2 7697.715000 0.000000 5496469.115708 5504166.830708 :RTO003: 3 163.937976 0.000000 72195.838600 72359.776575 :RTO004: 4 163.918113 0.000000 72195.839385 72359.757498 :RTO005: 5 163.937755 0.000000 72195.838582 72359.776337 :RTO006: 6 163.917835 0.000000 72195.839318 72359.757153 :RTO007: 7 15.118800 0.000000 304.084544 319.203344 :RTO008: 8 15.117676 0.000000 304.084640 319.202315 :RTO009: 9 15.118733 0.000000 304.084552 319.203285 :RTO010: 10 15.117766 0.000000 304.084637 319.202402 :RTO011: 11 14.964670 0.000000 304.065512 319.030181 :RTO012: 12 14.964656 0.000000 304.065513 319.030169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2836647 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2321498 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2321489 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376603 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378941 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376652 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379344 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688570 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689434 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688517 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689500 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970318 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970382 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00044 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711868 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376579 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378875 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689617 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970879 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010950 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010812 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000043 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000142 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000072 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000364 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000321 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000219 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000224 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000196 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000751 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000701 :DIS : CHARGE DISTANCE ( 0.0010950 for atom 1 spin 1) 0.0001875 :BIG check (qbig,qrms,qtot) 0.365D-03 0.292D-03 0.187D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 36 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.668E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 4.614E-04 % Step History 1 2.2420E-02 2.3992E-01 2.5004E-02 1.0000E+00 2 2.1572E-02 3.0987E+00 1.0848E-01 1.0000E+00 3 1.5955E-02 7.0603E-01 3.6793E-02 1.0000E+00 4 1.5494E-02 8.9259E-01 4.9860E-02 1.0000E+00 5 1.6065E-02 7.3614E-01 5.0472E-02 1.0000E+00 6 1.8986E-02 1.4522E+00 7.2555E-02 1.0000E+00 7 1.6462E-02 5.3903E-01 5.2584E-02 1.0000E+00 8 1.8778E-02 5.3903E-01 9.5231E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 28 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -4.038366E-04 0.000000E+00 -3.488405E-04 5.764355E+00 5.764497E+00 0.000000E+00 2 2.475602E-04 2.569536E-04 3.128310E-05 1.881438E+00 1.881167E+00 0.000000E+00 3 2.475602E-04 -2.569536E-04 -2.126713E-04 1.698071E-01 1.698146E-01 0.000000E+00 4 -5.465464E-05 5.251076E-05 1.221685E-04 1.504298E-01 1.503941E-01 0.000000E+00 5 -5.465464E-05 -5.251076E-05 1.703655E-04 1.756213E-02 1.765354E-02 0.000000E+00 6 -5.688630E-05 0.000000E+00 2.966451E-04 1.592071E-02 1.591763E-02 0.000000E+00 7 8.787722E-06 0.000000E+00 -4.020000E-05 3.705496E-04 3.747604E-04 0.000000E+00 8 4.049656E-07 0.000000E+00 -8.446965E-05 1.164916E-04 1.161921E-04 0.000000E+00 :INFO : / 0.409D+03 0.143D+05 :INFO : Ratio Explained 1.544E-06 Expected diagonalization 5.5471E+00 2.5000E-04 :INFO : Singular value 5.764E+00 Weight 1.000E+00 Projections 2.612E-04 2.605E-03 :INFO : Singular value 1.881E+00 Weight 1.000E+00 Projections -9.137E-04 1.238E-04 :INFO : Singular value 1.698E-01 Weight 1.000E+00 Projections 4.275E-04 -4.027E-04 :INFO : Singular value 1.504E-01 Weight 1.000E+00 Projections 2.313E-03 2.918E-04 :INFO : Singular value 1.765E-02 Weight 9.998E-01 Projections 1.077E-03 -6.642E-04 :INFO : Singular value 1.592E-02 Weight 9.998E-01 Projections 8.778E-04 1.398E-03 :INFO : Singular value 3.748E-04 Weight 6.920E-01 Projections -7.260E-04 -4.527E-03 :INFO : Singular value 1.162E-04 Weight 1.776E-01 Projections 4.619E-03 5.353E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 125.04 5.733E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 52.10 1.034E+03 :INFOA : Angle MSEC to MSR1 Cauchy 0.24 :INFO : Bounds 0.148D-01 0.200D+00 0.412D+01 0.148D-01 :DIRM : MEMORY 8/8 RESCALE 3.94 RED 2.438 PRED 0.095 NEXT 0.036 COND 6.53E-01 :INFOA : Angle MSEC to MSR1 Full 11.26 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.315E-06 |PRATT|= 4.908E-03 ANGLE= 73.4 DEGREES :DIRQ : |MSR1|= 2.638E-06 |PRATT|= 3.901E-03 ANGLE= 102.3 DEGREES :DIR : |MSR1|= 2.948E-06 |PRATT|= 6.269E-03 ANGLE= 91.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.015 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335502 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378832 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376575 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378868 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689617 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689552 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970879 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970878 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.28901085 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.788 0.000 0.000 -6.788 partial forces :FOR002: 2.ATOM 6.853 0.000 0.000 6.853 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.831 0.000 0.000 2.831 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.828 0.000 0.000 -83.828 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.807 0.000 0.000 -83.807 partial forces :FOR011: 11.ATOM 84.666 59.867 59.863 0.829 partial forces :FOR012: 12.ATOM 84.656 59.857 59.859 -0.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.788 partial forces :FCA002: 2.ATOM 0.000 0.000 6.853 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.831 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.828 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.807 partial forces :FCA011: 11.ATOM 59.867 59.863 0.829 partial forces :FCA012: 12.ATOM 59.857 59.859 -0.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.788279550 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.852707154 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.844456313 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532671413 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.831017609 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547758059 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.180891394 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828342661 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207838397 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.806500457 partial forces :FGL011: 11.ATOM 59.866595179 59.863248010 0.829311170 partial forces :FGL012: 12.ATOM 59.856641327 59.859419600 -0.825982787 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE118:118. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53416 *10**21 V / m**2 V20 TOT/SRF= 3.92670 -0.07047 V22 TOT/SRF= 0.00832 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25876 -0.00193 0.00000 -2.25854 0.00000 0.00000 -0.00193 -2.27540 0.00000 0.00000 -2.27562 0.00000 0.00000 0.00000 4.53416 0.00000 0.00000 4.53416 MAIN DIRECTIONS OF THE EFG 1.0000 0.1143 0.0000 -0.1143 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.5 :ETA001: ASYMM. ETA = 0.00377 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52351 *10**21 V / m**2 V20 TOT/SRF= 3.91748 -0.07050 V22 TOT/SRF= 0.00258 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25917 0.00195 0.00000 -2.25852 0.00000 0.00000 0.00195 -2.26434 0.00000 0.00000 -2.26499 0.00000 0.00000 0.00000 4.52351 0.00000 0.00000 4.52351 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3346 0.0000 0.3346 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.5 :ETA002: ASYMM. ETA = 0.00143 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00861 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21605 3.30285 0.00000 6.51030 0.00000 0.00000 3.30285 3.19883 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54374 *10**21 V / m**2 V20 TOT/SRF= -5.56354 -0.03583 V22 TOT/SRF= -0.01319 -0.00009 V22M TOT/SRF= 3.33160 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33160 0.00000 -0.11952 0.00000 0.00000 3.33160 3.22530 0.00000 0.00000 6.54374 0.00000 0.00000 0.00000 -6.42422 0.00000 0.00000 -6.42422 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50916 *10**21 V / m**2 V20 TOT/SRF= -5.55572 -0.03580 V22 TOT/SRF= 0.01138 0.00009 V22M TOT/SRF= -3.30154 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30154 0.00000 6.50916 0.00000 0.00000 -3.30154 3.19622 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41520 0.00000 0.00000 -6.41520 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01213 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20030 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22456 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24789 *10**21 V / m**2 V20 TOT/SRF= 7.14288 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12412 0.07796 0.00000 -4.20190 0.00000 0.00000 0.07796 -4.12377 0.00000 0.00000 -4.04599 0.00000 0.00000 0.00000 8.24789 0.00000 0.00000 8.24789 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29613 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29613 0.00000 0.00000 8.29613 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24717 *10**21 V / m**2 V20 TOT/SRF= 7.14226 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12223 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24717 0.00000 0.00000 8.24717 MAIN DIRECTIONS OF THE EFG 1.0000 0.9719 0.0000 -0.9719 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68789E+00 :EFG010: EFG = 8.29497 *10**21 V / m**2 V20 TOT/SRF= 7.18366 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14350 -0.07894 0.00000 -4.06844 0.00000 0.00000 -0.07894 -4.15147 0.00000 0.00000 -4.22653 0.00000 0.00000 0.00000 8.29497 0.00000 0.00000 8.29497 MAIN DIRECTIONS OF THE EFG 1.0000 0.9508 0.0000 -0.9508 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75660 *10**21 V / m**2 V20 TOT/SRF= -5.94859 -0.47972 V22 TOT/SRF= 0.00012 -0.00000 V22M TOT/SRF= -9.32214 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11412 -0.00141 3.43454 -9.32214 -0.07626 12.75660 0.00000 0.00000 -9.32214 3.43430 -0.11412 0.00000 -5.86959 0.00000 -0.07626 -0.11412 -6.86884 0.00000 0.00000 -6.88701 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75671 *10**21 V / m**2 V20 TOT/SRF= -5.94803 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32257 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43453 -9.32257 0.07428 12.75671 0.00000 0.00000 -9.32257 3.43365 0.11664 0.00000 -5.87022 0.00000 0.07428 0.11664 -6.86819 0.00000 0.00000 -6.88650 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.740677270 0.000000000 0.000000000 -30.740677270 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.968773748 0.000000000 0.000000000 30.968773748 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.658238765 0.000000000 0.000000000 -91.658238765 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.255205566 0.000000000 0.000000000 -84.255205566 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.871707989 0.000000000 0.000000000 -91.871707989 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.123436461 0.000000000 0.000000000 -84.123436461 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.942733428 0.000000000 0.000000000 -348.942733428 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.415166597 0.000000000 0.000000000 -350.415166597 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994461945 0.000000000 0.000000000 -348.994461945 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.376066832 0.000000000 0.000000000 -350.376066832 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309332347 239.916647731 239.924750126 2.634280925 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.289642342 239.911727456 239.901856093 -2.631325261 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254496E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254496E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254495E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254495E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534010E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534010E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540125E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540125E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534065E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534065E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540048E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540048E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234667E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234667E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212452E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212452E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234957E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234957E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212507E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212507E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444538E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444538E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444522E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444522E-02 :DEN : DENSITY INTEGRAL = -154607.59334004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 140 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 156 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 139 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 171 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 192 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984496 -6.2984469 -6.2984467 -6.2984443 -6.2981485 :EIG00006: -6.2981484 -6.2981470 -6.2981469 -3.6852827 -3.6852708 :EIG00011: -3.6852690 -3.6852639 -3.6852551 -3.6852537 -3.6852367 :EIG00016: -3.6852335 -3.6851894 -3.6851867 -3.6851861 -3.6851833 :EIG00021: -3.6851754 -3.6851706 -3.6851688 -3.6851680 -3.6851259 :EIG00026: -3.6850907 -3.6850747 -3.6850727 -3.6850661 -3.6850498 :EIG00031: -3.6850490 -3.6850339 -3.6784804 -3.6784752 -3.6784721 :EIG00036: -3.6784609 -3.6784360 -3.6784276 -3.6784265 -3.6784243 :EIG00041: -3.6771351 -3.6771225 -3.6771180 -3.6771149 -3.6771131 :EIG00046: -3.6771080 -3.6771042 -3.6771020 -3.6771008 -3.6770990 :EIG00051: -3.6770953 -3.6770934 -3.6770867 -3.6770806 -3.6770778 :EIG00056: -3.6770764 -3.6681547 -3.6681540 -3.6681517 -3.6681447 :EIG00061: -3.6681420 -3.6681289 -3.6681099 -3.6680887 -3.1244002 :EIG00066: -3.1243965 -3.1243956 -3.1243902 -3.1243753 -3.1243708 :EIG00071: -3.1243647 -3.1243586 -3.1230665 -3.1230644 -3.1230367 :EIG00076: -3.1230355 -3.1230256 -3.1230185 -3.1230184 -3.1230080 :EIG00081: -3.1184698 -3.1184429 -3.1184366 -3.1184033 -3.1183788 :EIG00086: -3.1183787 -3.1183610 -3.1183609 -1.9415854 -1.9413334 :EIG00091: -1.9409165 -1.9405484 -1.9377507 -1.9373920 -1.9370283 :EIG00096: -1.9369010 -1.9367815 -1.9367680 -1.9367081 -1.9365777 :EIG00101: -1.9358714 -1.9358682 -1.9358654 -1.9358639 -0.8931891 :EIG00106: -0.8923895 -0.8912752 -0.8905038 -0.8340961 -0.8340924 :EIG00111: -0.8339979 -0.8339950 -0.8016288 -0.8015883 -0.8015691 :EIG00116: -0.8014597 -0.8005854 -0.8005690 -0.8004661 -0.8004641 :EIG00121: -0.7471479 -0.7459531 -0.7415850 -0.7413388 -0.7413314 :EIG00126: -0.7392426 -0.7392414 -0.7339970 -0.7250811 -0.7229408 :EIG00131: -0.7229386 -0.7220327 -0.7205072 -0.7205061 -0.7196706 :EIG00136: -0.7195526 -0.6442098 -0.6442084 -0.6416860 -0.6416665 :EIG00141: -0.6372528 -0.6372151 -0.6322347 -0.6322202 -0.6277977 :EIG00146: -0.6277929 -0.6258211 -0.6258200 -0.6236677 -0.6236541 :EIG00151: -0.6223646 -0.6223208 -0.6200617 -0.6199441 -0.6176858 :EIG00156: -0.6174913 -0.6144555 -0.6142017 -0.6141061 -0.6119082 :EIG00161: -0.6090625 -0.6078730 -0.6042427 -0.6023627 -0.6017111 :EIG00166: -0.6014039 -0.6013438 -0.6011112 -0.6002948 -0.5980829 :EIG00171: -0.5979859 -0.5969844 -0.5964680 -0.5960798 -0.5960588 :EIG00176: -0.5947877 -0.5920157 -0.5919829 -0.5896719 -0.5896260 :EIG00181: -0.5799877 -0.5748090 -0.5740365 -0.5731638 -0.0333174 :EIG00186: -0.0333093 -0.0333081 -0.0332815 -0.0286485 -0.0286360 :EIG00191: -0.0286272 -0.0286224 0.0583950 0.0584020 0.0597149 :EIG00196: 0.0597153 0.1404239 0.1404431 0.1413010 0.1413651 :EIG00201: 0.1431651 0.1432199 0.1442016 0.1442122 0.1613222 :EIG00206: 0.1617592 0.1638463 0.1663408 0.1693384 0.1693399 :EIG00211: 0.1726999 0.1727002 0.1871955 0.1873959 0.1879497 :EIG00216: 0.1885500 0.1917642 0.1921149 0.1926132 0.1929908 :EIG00221: 0.2249206 0.2340683 0.2448108 0.2496251 0.2687174 :EIG00226: 0.2687950 0.2692718 0.2693066 0.2697302 0.2701788 :EIG00231: 0.2706983 0.2724186 0.3100160 0.3103162 0.3173823 :EIG00236: 0.3184655 0.3318087 0.3318608 0.3333538 0.3341431 :EIG00241: 0.3355973 0.3356915 0.3365069 0.3378082 0.3378873 :EIG00246: 0.3385360 0.3394146 0.3436095 0.3445683 0.3461157 :EIG00251: 0.3468749 0.3474539 0.3539493 0.3600965 0.3602226 :EIG00256: 0.3630718 0.3643177 0.3685907 0.3718429 0.3723163 :EIG00261: 0.3734609 0.3756357 0.3794729 0.3814641 0.3816042 :EIG00266: 0.3844519 0.3861478 0.3906828 0.3927516 0.3935334 :EIG00271: 0.3953794 0.3958030 0.3961229 0.3977653 0.3989682 :EIG00276: 0.3994467 0.3996333 0.3998012 0.4021462 0.4027114 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148155 0.4812162 :EIG00286: 0.4812512 0.4874233 0.4876069 0.4960375 0.4962351 :EIG00291: 0.5010858 0.5012836 0.5017584 0.5017738 0.5021712 :EIG00296: 0.5022396 0.5774048 0.5776981 0.5780614 0.5784525 :EIG00301: 0.5792997 0.5801942 0.5803613 0.5805403 0.6606172 :EIG00306: 0.6606317 0.6614193 0.6615498 0.6855954 0.6904274 :EIG00311: 0.6931763 0.6933423 0.7647656 0.7679551 0.7720282 :EIG00316: 0.7778172 0.7834835 0.7836825 0.7874653 0.7901616 :EIG00321: 0.7908743 0.7971459 0.8000699 0.8155266 0.8407455 :EIG00326: 0.8407790 0.8561707 0.8562332 0.8808895 0.8809623 :EIG00331: 0.8843808 0.8969178 0.9019295 0.9027055 0.9042115 :EIG00336: 0.9127611 0.9202482 0.9229272 0.9404325 0.9582839 :EIG00341: 0.9674196 0.9675805 0.9675955 0.9677935 0.9693753 :EIG00346: 0.9695709 0.9700416 0.9705068 0.9852646 1.0017437 :EIG00351: 1.0031767 1.0046683 1.0060744 1.0065271 1.0159637 :EIG00356: 1.0165666 1.0170455 1.0170709 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275846 1.0306410 1.0321957 :EIG00366: 1.0398944 1.0470371 1.0534114 1.0561942 1.0563241 :EIG00371: 1.0772449 1.0778157 1.0921088 1.1004724 1.1099162 :EIG00376: 1.1156496 1.1237266 1.1249737 1.1419224 1.1463122 :EIG00381: 1.1463731 1.1486980 1.1494052 1.1519414 1.1596140 :EIG00386: 1.1716780 1.1722439 1.1742391 1.1750682 1.1755547 :EIG00391: 1.1766489 1.1769400 1.1776101 1.1785900 1.1788258 :EIG00396: 1.1806076 1.1892180 1.1894064 1.1900298 1.1929700 :EIG00401: 1.1930103 1.1933958 1.1937951 1.1946782 1.2014057 :EIG00406: 1.2080554 1.2136308 1.2160303 1.2441305 1.2448545 :EIG00411: 1.2769014 1.2790449 1.2817687 1.2853729 1.2874003 :EIG00416: 1.2956481 1.2985680 1.3107007 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385177 1.3407836 1.3417332 1.3446651 :EIG00426: 1.3592800 1.3603444 1.3905413 1.4081768 1.4082325 :EIG00431: 1.4083401 1.4083449 1.4231611 1.4232798 1.4416142 :EIG00436: 1.4432728 1.4617344 1.4654172 1.4661014 1.4715767 :EIG00441: 1.4720390 1.4734900 1.4875442 1.4931531 1.4951301 :EIG00446: 1.4979936 1.4997816 1.5147350 1.5293017 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583236 1.5607392 1.5622448 :EIG00456: 1.5630292 1.5632117 1.5677024 1.5692606 1.5699750 :EIG00461: 1.5726793 1.5732941 1.5751041 1.5752089 1.5948406 :EIG00466: 1.5969394 1.6148307 1.6198065 1.6238501 1.6362286 :EIG00471: 1.6505706 1.6509101 1.6606216 1.6711897 1.6771350 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133804 1.7190938 1.7274701 1.7491780 1.7717103 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044253 1.8056191 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515393 1.8568161 1.8579726 1.8690395 1.8794948 :EIG00501: 1.8950682 1.9016389 1.9023794 1.9076950 1.9112166 :EIG00506: 1.9114466 1.9257788 1.9407358 1.9440972 1.9470049 :EIG00511: 1.9487439 1.9499830 1.9606619 1.9617350 1.9725518 :EIG00516: 1.9787574 1.9801228 1.9824907 1.9866892 1.9964404 :EIG00521: 2.0051104 2.0113795 2.0120326 2.0122303 2.0187625 :EIG00526: 2.0189830 2.0231433 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589164 :EIG00541: 2.0606334 2.0697571 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868184 2.0899038 2.0931706 2.0973733 2.0993030 :EIG00551: 2.1021390 2.1032073 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164074 2.1165691 2.1265013 :EIG00561: 2.1276941 2.1292694 2.1299265 2.1414369 2.1426959 :EIG00566: 2.1448557 2.1486837 2.1554529 2.1646422 2.1708493 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056453 :EIG00576: 2.2271994 2.2536514 2.2556467 2.2621883 2.2649455 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981218 :EIG00591: 2.2982659 2.3056891 2.3073656 2.3120467 2.3130775 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431153 2.3484460 2.3493512 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592365 2.3614928 2.3617297 2.3631053 :EIG00611: 2.3684987 2.3732381 2.3798244 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996199 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066482 2.4125240 2.4135098 2.4152637 2.4171930 :EIG00626: 2.4186599 2.4233362 2.4234352 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642554 2.4729477 2.4754661 :EIG00641: 2.4770097 2.4796627 2.4816429 2.4861021 2.4889151 :EIG00646: 2.4889921 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984496 -6.2984496 -6.2984469 -6.2984469 -6.2984467 -6.2984467 -6.2984443 -6.2984443 -6.2981485 -6.2981485 -6.2981484 -6.2981484 -6.2981470 -6.2981470 -6.2981469 -6.2981469 -3.8134836 -3.8134836 -3.8134578 -3.8134578 -3.8134454 -3.8134454 -3.8134186 -3.8134186 -3.8134181 -3.8134181 -3.8134080 -3.8134080 -3.8134053 -3.8134053 -3.8134007 -3.8134007 -3.8133124 -3.8133124 -3.8133072 -3.8133072 -3.8132976 -3.8132976 -3.8132900 -3.8132900 -3.8132375 -3.8132375 -3.8132322 -3.8132322 -3.8132313 -3.8132313 -3.8132305 -3.8132305 -3.8044770 -3.8044770 -3.8044639 -3.8044639 -3.8044584 -3.8044584 -3.8044524 -3.8044524 -3.8044495 -3.8044495 -3.8044469 -3.8044469 -3.8044443 -3.8044443 -3.8044292 -3.8044292 -3.7062427 -3.7062426 -3.7060846 -3.7060845 -3.7059632 -3.7059632 -3.7059406 -3.7059405 -3.7052196 -3.7052195 -3.7050971 -3.7050970 -3.7050952 -3.7050952 -3.7049320 -3.7049320 -3.5868078 -3.5868078 -3.5867868 -3.5867868 -3.5867720 -3.5867720 -3.5867520 -3.5867520 -3.5867207 -3.5867207 -3.5867108 -3.5867107 -3.5867082 -3.5867082 -3.5867050 -3.5867050 -3.5827066 -3.5827066 -3.5826921 -3.5826921 -3.5826894 -3.5826894 -3.5826572 -3.5826572 -3.5826423 -3.5826423 -3.5826344 -3.5826344 -3.5826330 -3.5826330 -3.5826313 -3.5826313 -3.5815424 -3.5815424 -3.5815339 -3.5815339 -3.5815233 -3.5815233 -3.5815213 -3.5815213 -3.5814990 -3.5814990 -3.5814872 -3.5814872 -3.5814851 -3.5814851 -3.5814795 -3.5814795 -3.5739758 -3.5739758 -3.5739636 -3.5739636 -3.5739594 -3.5739594 -3.5739548 -3.5739548 -3.5739509 -3.5739509 -3.5739478 -3.5739478 -3.5739418 -3.5739418 -3.5739206 -3.5739206 -2.8440769 -2.8440769 -2.8440208 -2.8440208 -2.8439887 -2.8439887 -2.8439293 -2.8439293 -2.8414980 -2.8414980 -2.8414557 -2.8414557 -2.8414467 -2.8414467 -2.8414355 -2.8414355 -2.8387102 -2.8387101 -2.8386496 -2.8386496 -2.8386150 -2.8386150 -2.8386016 -2.8386016 -2.8383617 -2.8383617 -2.8383509 -2.8383508 -2.8383178 -2.8383177 -2.8383036 -2.8383036 -1.9415852 -1.9415852 -1.9413322 -1.9413322 -1.9409134 -1.9409134 -1.9405433 -1.9405433 -1.9377503 -1.9377503 -1.9373899 -1.9373899 -1.9370255 -1.9370255 -1.9368994 -1.9368994 -1.9367814 -1.9367814 -1.9367678 -1.9367678 -1.9367071 -1.9367071 -1.9365747 -1.9365747 -1.9358714 -1.9358714 -1.9358682 -1.9358682 -1.9358654 -1.9358654 -1.9358639 -1.9358639 -0.8936233 -0.8936233 -0.8928249 -0.8928249 -0.8917159 -0.8917159 -0.8909513 -0.8909513 -0.8347696 -0.8347696 -0.8347666 -0.8347666 -0.8346664 -0.8346664 -0.8346650 -0.8346650 -0.8044203 -0.8044203 -0.8044049 -0.8044049 -0.8043634 -0.8043634 -0.8043213 -0.8043213 -0.7981009 -0.7981009 -0.7980704 -0.7980704 -0.7980566 -0.7980566 -0.7980432 -0.7980432 -0.7487167 -0.7487167 -0.7477085 -0.7477085 -0.7434978 -0.7434978 -0.7423186 -0.7423186 -0.7423120 -0.7423120 -0.7403298 -0.7403298 -0.7403117 -0.7403117 -0.7360581 -0.7360581 -0.7259951 -0.7259951 -0.7245928 -0.7245927 -0.7245802 -0.7245802 -0.7238142 -0.7238141 -0.7225077 -0.7225077 -0.7224668 -0.7224668 -0.7207740 -0.7207740 -0.7205635 -0.7205635 -0.6760848 -0.6760848 -0.6760802 -0.6760802 -0.6743452 -0.6743452 -0.6742918 -0.6742918 -0.6640006 -0.6640006 -0.6636391 -0.6636391 -0.6628791 -0.6628791 -0.6615415 -0.6615415 -0.6594315 -0.6594315 -0.6589923 -0.6589923 -0.6573403 -0.6573403 -0.6569184 -0.6569184 -0.6552324 -0.6552324 -0.6551350 -0.6551350 -0.6546181 -0.6546181 -0.6544659 -0.6544659 -0.6110512 -0.6110512 -0.6110478 -0.6110478 -0.6109161 -0.6109161 -0.6109137 -0.6109137 -0.5946729 -0.5946729 -0.5945424 -0.5945424 -0.5940236 -0.5940236 -0.5936224 -0.5936224 -0.5924821 -0.5924821 -0.5917522 -0.5917521 -0.5916121 -0.5916121 -0.5902600 -0.5902600 -0.5852589 -0.5852589 -0.5847231 -0.5847231 -0.5845042 -0.5845042 -0.5835804 -0.5835804 -0.5823643 -0.5823643 -0.5814367 -0.5814367 -0.5796353 -0.5796353 -0.5786339 -0.5786339 -0.5779998 -0.5779998 -0.5774486 -0.5774486 -0.5759079 -0.5759079 -0.5751559 -0.5751559 -0.5725185 -0.5725185 -0.5724428 -0.5724428 -0.5716961 -0.5716961 -0.5715998 -0.5715998 -0.5646739 -0.5646739 -0.5593534 -0.5593534 -0.5573901 -0.5573901 -0.5572762 -0.5572762 -0.0346076 -0.0346076 -0.0345986 -0.0345986 -0.0345983 -0.0345983 -0.0345757 -0.0345757 -0.0313203 -0.0313203 -0.0313099 -0.0313099 -0.0312991 -0.0312991 -0.0312980 -0.0312980 0.0589391 0.0589391 0.0589468 0.0589468 0.0603136 0.0603136 0.0603153 0.0603153 0.1326891 0.1326891 0.1326905 0.1326905 0.1329551 0.1329551 0.1329728 0.1329728 0.1462097 0.1462097 0.1462690 0.1462690 0.1464306 0.1464306 0.1464865 0.1464865 0.1579818 0.1579818 0.1583019 0.1583019 0.1600746 0.1600746 0.1621917 0.1621917 0.1725501 0.1725501 0.1727971 0.1727971 0.1734249 0.1734249 0.1739068 0.1739069 0.1748355 0.1748355 0.1755217 0.1755217 0.1757939 0.1757939 0.1758271 0.1758272 0.2055880 0.2055880 0.2059066 0.2059066 0.2064641 0.2064641 0.2069569 0.2069569 0.2285070 0.2285070 0.2366061 0.2366062 0.2455106 0.2455106 0.2490470 0.2490471 0.2603235 0.2603235 0.2607640 0.2607640 0.2628703 0.2628703 0.2650153 0.2650153 0.2730975 0.2730975 0.2733871 0.2733871 0.2740544 0.2740544 0.2743265 0.2743265 0.3098327 0.3098327 0.3101645 0.3101645 0.3169316 0.3169316 0.3180872 0.3180872 0.3312843 0.3312843 0.3317387 0.3317387 0.3333530 0.3333530 0.3338522 0.3338523 0.3338771 0.3338771 0.3344286 0.3344286 0.3357331 0.3357331 0.3369843 0.3369843 0.3387964 0.3387964 0.3394517 0.3394518 0.3401326 0.3401327 0.3442267 0.3442267 0.3447738 0.3447738 0.3455757 0.3455757 0.3465365 0.3465365 0.3474715 0.3474715 0.3542182 0.3542182 0.3583263 0.3583263 0.3586583 0.3586583 0.3615500 0.3615500 0.3626493 0.3626493 0.3691028 0.3691028 0.3719810 0.3719810 0.3723805 0.3723805 0.3734399 0.3734399 0.3756757 0.3756757 0.3779395 0.3779395 0.3799327 0.3799327 0.3807497 0.3807498 0.3842413 0.3842413 0.3846910 0.3846910 0.3906130 0.3906130 0.3920695 0.3920695 0.3925357 0.3925357 0.3946974 0.3946974 0.3949706 0.3949706 0.3969575 0.3969575 0.3970362 0.3970362 0.3989516 0.3989516 0.3999151 0.3999151 0.4001411 0.4001411 0.4009937 0.4009937 0.4021319 0.4021319 0.4037347 0.4037347 0.4081585 0.4081585 0.4083346 0.4083346 0.4147611 0.4147611 0.4148741 0.4148741 0.4707133 0.4707133 0.4771142 0.4771142 0.4848047 0.4848047 0.4885538 0.4885538 0.4903324 0.4903325 0.4939257 0.4939257 0.4985190 0.4985190 0.5006996 0.5006996 0.5085506 0.5085506 0.5094168 0.5094168 0.5125419 0.5125419 0.5159839 0.5159839 0.5613775 0.5613775 0.5619977 0.5619977 0.5625910 0.5625910 0.5627816 0.5627816 0.5922729 0.5922729 0.5929353 0.5929353 0.5934608 0.5934608 0.5935272 0.5935272 0.6645360 0.6645360 0.6645815 0.6645815 0.6653187 0.6653187 0.6653399 0.6653399 0.6900484 0.6900484 0.6951942 0.6951942 0.6982262 0.6982262 0.6985275 0.6985275 0.7647694 0.7647694 0.7683228 0.7683228 0.7720466 0.7720466 0.7779816 0.7779816 0.7839759 0.7839759 0.7864772 0.7864772 0.7918229 0.7918229 0.7945421 0.7945421 0.7949971 0.7949971 0.7972055 0.7972055 0.8014902 0.8014902 0.8155716 0.8155716 0.8408031 0.8408031 0.8408533 0.8408533 0.8563041 0.8563041 0.8563809 0.8563809 0.8810610 0.8810610 0.8811530 0.8811530 0.8843718 0.8843718 0.8968500 0.8968500 0.9021297 0.9021297 0.9029172 0.9029172 0.9042188 0.9042188 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583025 0.9583026 0.9673981 0.9673981 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732410 0.9732410 0.9734715 0.9734715 0.9739566 0.9739566 0.9744128 0.9744128 0.9852826 0.9852826 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059155 1.0059155 1.0064991 1.0064991 1.0159052 1.0159052 1.0160255 1.0160255 1.0173408 1.0173408 1.0182416 1.0182416 1.0221743 1.0221743 1.0223473 1.0223473 1.0225882 1.0225882 1.0226539 1.0226539 1.0277264 1.0277264 1.0307243 1.0307243 1.0324190 1.0324190 1.0401027 1.0401027 1.0473283 1.0473283 1.0535709 1.0535709 1.0563148 1.0563148 1.0564881 1.0564881 1.0772435 1.0772435 1.0779070 1.0779070 1.0921000 1.0921000 1.1004644 1.1004644 1.1098838 1.1098838 1.1155693 1.1155693 1.1228951 1.1228951 1.1257714 1.1257714 1.1420461 1.1420461 1.1461004 1.1461004 1.1462477 1.1462477 1.1488800 1.1488800 1.1496308 1.1496308 1.1523897 1.1523897 1.1598409 1.1598409 1.1717190 1.1717190 1.1722186 1.1722186 1.1742974 1.1742974 1.1747568 1.1747568 1.1757904 1.1757904 1.1768095 1.1768095 1.1768474 1.1768474 1.1777533 1.1777533 1.1787444 1.1787444 1.1789251 1.1789251 1.1806572 1.1806572 1.1890447 1.1890447 1.1893709 1.1893709 1.1900389 1.1900389 1.1927853 1.1927853 1.1931391 1.1931391 1.1934372 1.1934372 1.1938564 1.1938564 1.1948871 1.1948871 1.2014062 1.2014062 1.2083370 1.2083370 1.2134919 1.2134919 1.2163822 1.2163822 1.2440761 1.2440761 1.2449894 1.2449894 1.2768952 1.2768952 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107148 1.3107148 1.3244634 1.3244634 1.3273760 1.3273760 1.3351803 1.3351803 1.3384869 1.3384869 1.3408079 1.3408079 1.3417540 1.3417540 1.3446841 1.3446841 1.3592591 1.3592591 1.3603445 1.3603445 1.3905577 1.3905577 1.4082214 1.4082214 1.4082344 1.4082344 1.4083780 1.4083780 1.4083950 1.4083950 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603814 1.4603814 1.4656071 1.4656071 1.4665593 1.4665593 1.4699828 1.4699828 1.4713430 1.4713430 1.4721222 1.4721222 1.4825744 1.4825745 1.4877695 1.4877695 1.4938592 1.4938592 1.4948272 1.4948272 1.4968152 1.4968153 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043914.0399 1.0272 1.0271 1.0246 0.6742 1.2464 0.7312 1.2702 1.2704 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0279 -6.1841 5.8416 -3.1105 0.2283 -0.3460 13.9998 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1397 0.2011 0.1323 0.2138 4.8156 0.4227 0.0401 0.2529 QXX QXY QYY QZZ UP TO R :VZZ001: -2.30003 -0.00192 -2.31385 4.61388 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233206 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043914.0399 1.0272 1.0271 1.0246 0.6742 1.2464 0.7312 1.2702 1.2704 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0283 -6.1828 5.8415 -3.1105 0.2297 -0.3441 13.9998 -3.6778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1393 0.2006 0.1323 0.2136 4.8142 0.4228 0.0401 0.2530 QXX QXY QYY QZZ UP TO R :VZZ002: -2.30315 0.00196 -2.31102 4.61417 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9186 -1.9328 5.2505 -0.6199 0.0117 -0.3965 0.0017 -0.5604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0334 0.2940 0.1576 0.2978 0.1490 0.2791 0.0126 0.2825 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20261 3.28246 3.18480 -6.38741 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538072 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9186 -1.9325 5.2508 -0.6195 0.0115 -0.4026 0.0017 -0.5585 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0332 0.2961 0.1573 0.2973 0.1496 0.2799 0.0125 0.2811 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18503 3.31146 3.21215 -6.39718 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537852 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9186 -1.9328 5.2505 -0.6199 0.0116 -0.3981 0.0017 -0.5609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0334 0.2935 0.1576 0.2979 0.1491 0.2792 0.0126 0.2823 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20503 -3.28138 3.18321 -6.38824 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538127 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9186 -1.9325 5.2508 -0.6195 0.0115 -0.4010 0.0017 -0.5613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0332 0.2960 0.1573 0.2976 0.1496 0.2800 0.0125 0.2810 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18705 -3.31103 3.21023 -6.39727 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568897 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6695 -0.7114 0.1882 -0.1197 0.0030 -1.0926 0.0007 -1.4786 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0279 0.2230 3.6648 0.2573 0.0110 0.3782 0.0027 0.3900 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80980 0.07766 -3.80919 7.61899 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568984 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6697 -0.7110 0.2021 -0.1137 0.0031 -1.0853 0.0007 -1.4773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0276 0.2209 3.6511 0.2571 0.0110 0.3787 0.0027 0.3903 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82928 0.04525 -3.83739 7.66667 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568894 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6695 -0.7113 0.1898 -0.1189 0.0030 -1.0886 0.0007 -1.4730 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0278 0.2227 3.6632 0.2573 0.0110 0.3783 0.0027 0.3901 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80784 -0.04705 -3.80995 7.61779 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568993 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6696 -0.7111 0.1977 -0.1155 0.0030 -1.0901 0.0007 -1.4818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0277 0.2222 3.6555 0.2571 0.0110 0.3787 0.0027 0.3902 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82874 -0.07860 -3.83726 7.66600 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697180 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6571 -0.8117 0.1913 -0.1925 0.0062 -1.6717 0.0018 -2.2389 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0373 0.2636 3.7599 0.2754 0.0318 0.4255 0.0080 0.3949 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13203 -8.36104 3.13152 -6.26356 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697187 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6571 -0.8117 0.1933 -0.1908 0.0062 -1.6715 0.0018 -2.2387 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0373 0.2638 3.7579 0.2757 0.0318 0.4256 0.0080 0.3950 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13182 -8.36151 3.13120 -6.26301 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.016468 :SUM : SUM OF EIGENVALUES = -766.005526181 :XSUM : SUM OF EIGENVALUES = -766.591757594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1255449183 Phidc= 93.8351758971 Eimp-TrlogGimp= -42.9296476113 Tr(Sigma*G)/2-Phidc= -50.7096309788 = 17.5247037318 sum_i Sigma_oo(i)*n(i)/2= 43.3652889854 *n/2= 44.0866932231 :EORB -29.8167156744 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.949687955 0.000000000 0.000000000 23.949687955 :1S 001: 1S -5586.651358492 Ry :2S 001: 2S -975.842863222 Ry :2PP001: 2P* -934.623349228 Ry :2P 001: 2P -814.978673026 Ry :3S 001: 3S -227.562208301 Ry :3PP001: 3P* -209.124538003 Ry :3P 001: 3P -182.925099949 Ry :3DD001: 3D* -152.196869832 Ry :3D 001: 3D -146.536152228 Ry :4S 001: 4S -47.857680059 Ry :4PP001: 4P* -40.081489073 Ry :4P 001: 4P -33.885018259 Ry :4DD001: 4D* -21.153490894 Ry :4D 001: 4D -20.003337304 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.118810256 0.000000000 0.000000000 -24.118810256 :1S 002: 1S -5586.651374100 Ry :2S 002: 2S -975.842879720 Ry :2PP002: 2P* -934.623365536 Ry :2P 002: 2P -814.978689455 Ry :3S 002: 3S -227.562225056 Ry :3PP002: 3P* -209.124554803 Ry :3P 002: 3P -182.925116596 Ry :3DD002: 3D* -152.196886679 Ry :3D 002: 3D -146.536169052 Ry :4S 002: 4S -47.857691537 Ry :4PP002: 4P* -40.081500444 Ry :4P 002: 4P -33.885028752 Ry :4DD002: 4D* -21.153501146 Ry :4D 002: 4D -20.003347284 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.503287080 0.000000000 0.000000000 94.503287080 :1S 003: 1S -1169.832098949 Ry :2S 003: 2S -157.442736297 Ry :2PP003: 2P* -143.181002703 Ry :2P 003: 2P -138.152992397 Ry :3S 003: 3S -23.441583599 Ry :3PP003: 3P* -18.262804961 Ry :3P 003: 3P -17.492041484 Ry :3DD003: 3D* -8.405198026 Ry :3D 003: 3D -8.270703774 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.788100303 0.000000000 0.000000000 86.788100303 :1S 004: 1S -1169.831817688 Ry :2S 004: 2S -157.442439362 Ry :2PP004: 2P* -143.180707229 Ry :2P 004: 2P -138.152696636 Ry :3S 004: 3S -23.441283869 Ry :3PP004: 3P* -18.262505064 Ry :3P 004: 3P -17.491741410 Ry :3DD004: 3D* -8.404896809 Ry :3D 004: 3D -8.270402494 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.702231827 0.000000000 0.000000000 94.702231827 :1S 005: 1S -1169.832099128 Ry :2S 005: 2S -157.442736425 Ry :2PP005: 2P* -143.181002825 Ry :2P 005: 2P -138.152992520 Ry :3S 005: 3S -23.441584121 Ry :3PP005: 3P* -18.262805480 Ry :3P 005: 3P -17.492042015 Ry :3DD005: 3D* -8.405198529 Ry :3D 005: 3D -8.270704282 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.670980146 0.000000000 0.000000000 86.670980146 :1S 006: 1S -1169.831817310 Ry :2S 006: 2S -157.442439571 Ry :2PP006: 2P* -143.180707330 Ry :2P 006: 2P -138.152696755 Ry :3S 006: 3S -23.441285252 Ry :3PP006: 3P* -18.262506436 Ry :3P 006: 3P -17.491742814 Ry :3DD006: 3D* -8.404898178 Ry :3D 006: 3D -8.270403874 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.761855360 0.000000000 0.000000000 265.761855360 :1S 007: 1S -36.591511498 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586732667 0.000000000 0.000000000 266.586732667 :1S 008: 1S -36.591307897 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786817670 0.000000000 0.000000000 265.786817670 :1S 009: 1S -36.591527186 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570241962 0.000000000 0.000000000 266.570241962 :1S 010: 1S -36.591318858 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643839002 -180.050122310 -180.061606103 -1.804495958 :1S 011: 1S -36.638236993 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634243709 -180.055411282 -180.042733320 1.805856047 :1S 012: 1S -36.638237056 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.721369 0.000000 5496469.110914 5504166.832283 :RTO002: 2 7697.714272 0.000000 5496469.115536 5504166.829808 :RTO003: 3 163.938077 0.000000 72195.838599 72359.776676 :RTO004: 4 163.918238 0.000000 72195.839387 72359.757626 :RTO005: 5 163.937847 0.000000 72195.838583 72359.776431 :RTO006: 6 163.917943 0.000000 72195.839325 72359.757268 :RTO007: 7 15.118785 0.000000 304.084544 319.203329 :RTO008: 8 15.117664 0.000000 304.084640 319.202304 :RTO009: 9 15.118738 0.000000 304.084552 319.203289 :RTO010: 10 15.117771 0.000000 304.084636 319.202408 :RTO011: 11 14.964624 0.000000 304.065512 319.030136 :RTO012: 12 14.964617 0.000000 304.065513 319.030130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2851615 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2331926 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2331922 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376656 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378988 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376793 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379536 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688970 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689843 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688941 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689927 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971802 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971874 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01350 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335502 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378832 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376575 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378868 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689617 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689552 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970879 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970878 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002970 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002774 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000058 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000162 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000123 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000504 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000153 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000246 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000259 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000368 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001066 :DIS : CHARGE DISTANCE ( 0.0002970 for atom 1 spin 1) 0.0000839 :BIG check (qbig,qrms,qtot) 0.990D-04 0.874D-04 0.839D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 37 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 2.788E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 1.537E-04 % Step History 1 2.1572E-02 3.0987E+00 1.0848E-01 1.0000E+00 2 1.5955E-02 7.0603E-01 3.6793E-02 1.0000E+00 3 1.5494E-02 8.9259E-01 4.9860E-02 1.0000E+00 4 1.6065E-02 7.3614E-01 5.0472E-02 1.0000E+00 5 1.8986E-02 1.4522E+00 7.2555E-02 1.0000E+00 6 1.6462E-02 5.3903E-01 5.2584E-02 1.0000E+00 7 1.8778E-02 2.4383E+00 9.5231E-02 1.0000E+00 8 1.4815E-02 2.4383E+00 3.6427E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 29 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.149446E-04 4.330925E-04 1.021008E-04 5.687468E+00 5.687710E+00 0.000000E+00 2 1.149446E-04 -4.330925E-04 2.460805E-04 1.876240E+00 1.876145E+00 0.000000E+00 3 2.131790E-04 0.000000E+00 2.438077E-04 3.820405E-01 3.822774E-01 0.000000E+00 4 -4.890467E-05 6.288950E-05 -3.334755E-04 2.913924E-02 2.908025E-02 0.000000E+00 5 -4.890467E-05 -6.288950E-05 -2.590375E-04 2.307129E-02 2.307228E-02 0.000000E+00 6 -3.962749E-07 1.205777E-06 1.736833E-04 1.068992E-03 1.076906E-03 0.000000E+00 7 -3.962749E-07 -1.205777E-06 1.465529E-04 2.928356E-04 2.946280E-04 0.000000E+00 8 1.139680E-06 0.000000E+00 2.589402E-05 6.799685E-04 6.892552E-04 0.000000E+00 :INFO : / 0.401D+03 0.267D+05 :INFO : Ratio Explained 1.985E-06 Expected diagonalization 5.6258E+00 7.7483E-03 :INFO : Singular value 5.688E+00 Weight 1.000E+00 Projections 5.957E-04 1.989E-04 :INFO : Singular value 1.876E+00 Weight 1.000E+00 Projections 1.263E-04 1.018E-03 :INFO : Singular value 3.823E-01 Weight 9.996E-01 Projections 4.912E-04 -7.593E-04 :INFO : Singular value 2.908E-02 Weight 9.337E-01 Projections -5.374E-04 2.022E-04 :INFO : Singular value 2.307E-02 Weight 8.986E-01 Projections -3.989E-04 4.931E-04 :INFO : Singular value 1.077E-03 Weight 1.895E-02 Projections 5.665E-05 -2.484E-05 :INFO : Singular value 6.893E-04 Weight 7.852E-03 Projections 9.343E-04 -3.394E-06 :INFO : Singular value 2.946E-04 Weight 1.444E-03 Projections -2.825E-05 -8.597E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 40.83 6.489E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 40.93 2.443E+03 :INFOA : Angle MSEC to MSR1 Cauchy 0.31 :INFO : Bounds 0.158D-01 0.200D+00 0.913D+00 0.158D-01 :DIRM : MEMORY 8/8 RESCALE 4.23 RED 0.240 PRED 0.036 NEXT 0.164 COND 7.10E-01 :INFOA : Angle MSEC to MSR1 Full 21.88 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.975E-06 |PRATT|= 8.790E-04 ANGLE= 81.9 DEGREES :DIRQ : |MSR1|= 6.914E-06 |PRATT|= 1.300E-03 ANGLE= 82.8 DEGREES :DIR : |MSR1|= 7.976E-06 |PRATT|= 1.569E-03 ANGLE= 82.5 DEGREES :MIX : MSR1 REGULARIZATION: 7.75E-03 GREED: 0.016 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335510 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335499 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376583 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378872 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689619 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970881 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27430116 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.791 0.000 0.000 -6.791 partial forces :FOR002: 2.ATOM 6.850 0.000 0.000 6.850 partial forces :FOR003: 3.ATOM 2.845 0.000 0.000 2.845 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.831 0.000 0.000 2.831 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.828 0.000 0.000 -83.828 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.806 0.000 0.000 -83.806 partial forces :FOR011: 11.ATOM 84.666 59.867 59.863 0.830 partial forces :FOR012: 12.ATOM 84.656 59.856 59.859 -0.825 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.791 partial forces :FCA002: 2.ATOM 0.000 0.000 6.850 partial forces :FCA003: 3.ATOM 0.000 0.000 2.845 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.831 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.828 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.806 partial forces :FCA011: 11.ATOM 59.867 59.863 0.830 partial forces :FCA012: 12.ATOM 59.856 59.859 -0.825 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.790989315 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.849963492 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.845048315 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532894737 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.830523838 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547543685 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.180878068 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828433930 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207644275 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.805824870 partial forces :FGL011: 11.ATOM 59.866525421 59.863144023 0.829784967 partial forces :FGL012: 12.ATOM 59.856316174 59.859122773 -0.825469214 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE119:119. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53398 *10**21 V / m**2 V20 TOT/SRF= 3.92654 -0.07047 V22 TOT/SRF= 0.00827 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25872 -0.00193 0.00000 -2.25849 0.00000 0.00000 -0.00193 -2.27527 0.00000 0.00000 -2.27549 0.00000 0.00000 0.00000 4.53398 0.00000 0.00000 4.53398 MAIN DIRECTIONS OF THE EFG 1.0000 0.1152 0.0000 -0.1152 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00375 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52374 *10**21 V / m**2 V20 TOT/SRF= 3.91768 -0.07050 V22 TOT/SRF= 0.00263 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25924 0.00195 0.00000 -2.25860 0.00000 0.00000 0.00195 -2.26450 0.00000 0.00000 -2.26515 0.00000 0.00000 0.00000 4.52374 0.00000 0.00000 4.52374 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3305 0.0000 0.3305 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.3 :ETA002: ASYMM. ETA = 0.00145 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00863 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21607 3.30285 0.00000 6.51031 0.00000 0.00000 3.30285 3.19881 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97069 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54376 *10**21 V / m**2 V20 TOT/SRF= -5.56356 -0.03583 V22 TOT/SRF= -0.01320 -0.00009 V22M TOT/SRF= 3.33161 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33161 0.00000 -0.11951 0.00000 0.00000 3.33161 3.22533 0.00000 0.00000 6.54376 0.00000 0.00000 0.00000 -6.42424 0.00000 0.00000 -6.42424 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50918 *10**21 V / m**2 V20 TOT/SRF= -5.55574 -0.03580 V22 TOT/SRF= 0.01137 0.00009 V22M TOT/SRF= -3.30155 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21897 -3.30155 0.00000 6.50918 0.00000 0.00000 -3.30155 3.19624 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41522 0.00000 0.00000 -6.41522 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01211 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20032 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22454 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24791 *10**21 V / m**2 V20 TOT/SRF= 7.14290 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12413 0.07796 0.00000 -4.20192 0.00000 0.00000 0.07796 -4.12378 0.00000 0.00000 -4.04600 0.00000 0.00000 0.00000 8.24791 0.00000 0.00000 8.24791 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29613 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14412 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29613 0.00000 0.00000 8.29613 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24718 *10**21 V / m**2 V20 TOT/SRF= 7.14227 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12224 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24718 0.00000 0.00000 8.24718 MAIN DIRECTIONS OF THE EFG 1.0000 0.9720 0.0000 -0.9720 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29500 *10**21 V / m**2 V20 TOT/SRF= 7.18368 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14351 -0.07894 0.00000 -4.06845 0.00000 0.00000 -0.07894 -4.15149 0.00000 0.00000 -4.22654 0.00000 0.00000 0.00000 8.29500 0.00000 0.00000 8.29500 MAIN DIRECTIONS OF THE EFG 1.0000 0.9507 0.0000 -0.9507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75663 *10**21 V / m**2 V20 TOT/SRF= -5.94860 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32216 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43456 -9.32216 -0.07626 12.75663 0.00000 0.00000 -9.32216 3.43430 -0.11411 0.00000 -5.86960 0.00000 -0.07626 -0.11411 -6.86885 0.00000 0.00000 -6.88702 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75674 *10**21 V / m**2 V20 TOT/SRF= -5.94804 -0.47971 V22 TOT/SRF= 0.00043 -0.00000 V22M TOT/SRF= -9.32260 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43454 -9.32260 0.07428 12.75674 0.00000 0.00000 -9.32260 3.43367 0.11664 0.00000 -5.87023 0.00000 0.07428 0.11664 -6.86820 0.00000 0.00000 -6.88651 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.733600366 0.000000000 0.000000000 -30.733600366 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.976055627 0.000000000 0.000000000 30.976055627 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.664445503 0.000000000 0.000000000 -91.664445503 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.255234206 0.000000000 0.000000000 -84.255234206 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.870711084 0.000000000 0.000000000 -91.870711084 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.129050338 0.000000000 0.000000000 -84.129050338 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.943250814 0.000000000 0.000000000 -348.943250814 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.414940108 0.000000000 0.000000000 -350.414940108 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994386853 0.000000000 0.000000000 -348.994386853 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.377242022 0.000000000 0.000000000 -350.377242022 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.310048368 239.917151281 239.925264488 2.633800532 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.290410878 239.912263550 239.902403593 -2.631627378 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254493E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254493E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254491E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254491E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534004E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534004E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540119E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540119E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534057E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534057E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540042E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540042E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234615E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234615E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212410E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212410E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234909E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234909E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212454E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212454E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444528E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444528E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444513E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444513E-02 :DEN : DENSITY INTEGRAL = -154607.59276956 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 152 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 139 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 170 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 171 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 196 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 193 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 188 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984502 -6.2984475 -6.2984473 -6.2984449 -6.2981491 :EIG00006: -6.2981490 -6.2981476 -6.2981475 -3.6852836 -3.6852717 :EIG00011: -3.6852700 -3.6852649 -3.6852560 -3.6852546 -3.6852376 :EIG00016: -3.6852344 -3.6851904 -3.6851877 -3.6851871 -3.6851843 :EIG00021: -3.6851764 -3.6851716 -3.6851699 -3.6851691 -3.6851269 :EIG00026: -3.6850916 -3.6850755 -3.6850737 -3.6850672 -3.6850506 :EIG00031: -3.6850499 -3.6850349 -3.6784813 -3.6784761 -3.6784730 :EIG00036: -3.6784618 -3.6784371 -3.6784287 -3.6784275 -3.6784253 :EIG00041: -3.6771360 -3.6771234 -3.6771188 -3.6771158 -3.6771140 :EIG00046: -3.6771087 -3.6771050 -3.6771030 -3.6771017 -3.6771001 :EIG00051: -3.6770964 -3.6770947 -3.6770875 -3.6770817 -3.6770788 :EIG00056: -3.6770775 -3.6681556 -3.6681547 -3.6681526 -3.6681456 :EIG00061: -3.6681432 -3.6681300 -3.6681109 -3.6680897 -3.1244008 :EIG00066: -3.1243971 -3.1243962 -3.1243908 -3.1243758 -3.1243713 :EIG00071: -3.1243652 -3.1243592 -3.1230671 -3.1230650 -3.1230372 :EIG00076: -3.1230361 -3.1230262 -3.1230190 -3.1230189 -3.1230085 :EIG00081: -3.1184703 -3.1184434 -3.1184372 -3.1184038 -3.1183794 :EIG00086: -3.1183792 -3.1183615 -3.1183614 -1.9415852 -1.9413332 :EIG00091: -1.9409163 -1.9405482 -1.9377505 -1.9373918 -1.9370281 :EIG00096: -1.9369007 -1.9367813 -1.9367678 -1.9367079 -1.9365775 :EIG00101: -1.9358712 -1.9358680 -1.9358652 -1.9358637 -0.8931893 :EIG00106: -0.8923897 -0.8912754 -0.8905040 -0.8340963 -0.8340926 :EIG00111: -0.8339981 -0.8339952 -0.8016290 -0.8015885 -0.8015693 :EIG00116: -0.8014599 -0.8005856 -0.8005692 -0.8004663 -0.8004643 :EIG00121: -0.7471480 -0.7459531 -0.7415850 -0.7413388 -0.7413314 :EIG00126: -0.7392426 -0.7392414 -0.7339970 -0.7250811 -0.7229408 :EIG00131: -0.7229387 -0.7220328 -0.7205072 -0.7205061 -0.7196706 :EIG00136: -0.7195527 -0.6442097 -0.6442082 -0.6416858 -0.6416663 :EIG00141: -0.6372526 -0.6372149 -0.6322345 -0.6322201 -0.6277976 :EIG00146: -0.6277927 -0.6258210 -0.6258198 -0.6236675 -0.6236539 :EIG00151: -0.6223644 -0.6223207 -0.6200615 -0.6199439 -0.6176856 :EIG00156: -0.6174912 -0.6144553 -0.6142015 -0.6141060 -0.6119080 :EIG00161: -0.6090623 -0.6078729 -0.6042426 -0.6023625 -0.6017109 :EIG00166: -0.6014037 -0.6013437 -0.6011110 -0.6002946 -0.5980828 :EIG00171: -0.5979857 -0.5969843 -0.5964678 -0.5960797 -0.5960586 :EIG00176: -0.5947876 -0.5920156 -0.5919828 -0.5896718 -0.5896259 :EIG00181: -0.5799876 -0.5748089 -0.5740364 -0.5731636 -0.0333177 :EIG00186: -0.0333096 -0.0333084 -0.0332818 -0.0286488 -0.0286363 :EIG00191: -0.0286276 -0.0286227 0.0583947 0.0584018 0.0597146 :EIG00196: 0.0597150 0.1404237 0.1404429 0.1413007 0.1413649 :EIG00201: 0.1431648 0.1432196 0.1442013 0.1442119 0.1613221 :EIG00206: 0.1617591 0.1638462 0.1663407 0.1693382 0.1693398 :EIG00211: 0.1726997 0.1727001 0.1871952 0.1873956 0.1879495 :EIG00216: 0.1885498 0.1917640 0.1921147 0.1926130 0.1929906 :EIG00221: 0.2249204 0.2340682 0.2448106 0.2496249 0.2687171 :EIG00226: 0.2687947 0.2692715 0.2693064 0.2697300 0.2701786 :EIG00231: 0.2706980 0.2724184 0.3100158 0.3103161 0.3173822 :EIG00236: 0.3184653 0.3318087 0.3318607 0.3333537 0.3341430 :EIG00241: 0.3355970 0.3356913 0.3365067 0.3378080 0.3378872 :EIG00246: 0.3385359 0.3394144 0.3436093 0.3445681 0.3461155 :EIG00251: 0.3468747 0.3474537 0.3539491 0.3600963 0.3602224 :EIG00256: 0.3630717 0.3643176 0.3685906 0.3718428 0.3723163 :EIG00261: 0.3734608 0.3756356 0.3794728 0.3814640 0.3816041 :EIG00266: 0.3844518 0.3861476 0.3906827 0.3927515 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977653 0.3989681 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021461 0.4027114 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148154 0.4812160 :EIG00286: 0.4812510 0.4874231 0.4876067 0.4960373 0.4962349 :EIG00291: 0.5010856 0.5012834 0.5017580 0.5017734 0.5021708 :EIG00296: 0.5022392 0.5774045 0.5776978 0.5780611 0.5784522 :EIG00301: 0.5792994 0.5801939 0.5803610 0.5805400 0.6606168 :EIG00306: 0.6606312 0.6614188 0.6615494 0.6855951 0.6904271 :EIG00311: 0.6931760 0.6933420 0.7647656 0.7679551 0.7720283 :EIG00316: 0.7778172 0.7834833 0.7836825 0.7874651 0.7901613 :EIG00321: 0.7908741 0.7971460 0.8000698 0.8155267 0.8407455 :EIG00326: 0.8407791 0.8561707 0.8562332 0.8808895 0.8809623 :EIG00331: 0.8843809 0.8969179 0.9019296 0.9027055 0.9042115 :EIG00336: 0.9127611 0.9202482 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674197 0.9675805 0.9675956 0.9677936 0.9693749 :EIG00346: 0.9695705 0.9700412 0.9705064 0.9852646 1.0017437 :EIG00351: 1.0031767 1.0046684 1.0060745 1.0065271 1.0159637 :EIG00356: 1.0165667 1.0170456 1.0170710 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275847 1.0306409 1.0321958 :EIG00366: 1.0398945 1.0470372 1.0534114 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921089 1.1004725 1.1099163 :EIG00376: 1.1156497 1.1237266 1.1249737 1.1419225 1.1463123 :EIG00381: 1.1463731 1.1486980 1.1494053 1.1519415 1.1596141 :EIG00386: 1.1716781 1.1722439 1.1742392 1.1750683 1.1755548 :EIG00391: 1.1766490 1.1769401 1.1776101 1.1785901 1.1788259 :EIG00396: 1.1806077 1.1892181 1.1894065 1.1900299 1.1929701 :EIG00401: 1.1930104 1.1933959 1.1937951 1.1946783 1.2014058 :EIG00406: 1.2080555 1.2136308 1.2160304 1.2441305 1.2448545 :EIG00411: 1.2769014 1.2790449 1.2817687 1.2853729 1.2874004 :EIG00416: 1.2956480 1.2985680 1.3107006 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385177 1.3407836 1.3417332 1.3446651 :EIG00426: 1.3592800 1.3603444 1.3905414 1.4081766 1.4082323 :EIG00431: 1.4083399 1.4083447 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432729 1.4617344 1.4654172 1.4661013 1.4715767 :EIG00441: 1.4720390 1.4734899 1.4875441 1.4931530 1.4951300 :EIG00446: 1.4979935 1.4997815 1.5147350 1.5293017 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583235 1.5607391 1.5622447 :EIG00456: 1.5630291 1.5632116 1.5677022 1.5692605 1.5699749 :EIG00461: 1.5726792 1.5732940 1.5751040 1.5752088 1.5948406 :EIG00466: 1.5969393 1.6148307 1.6198064 1.6238501 1.6362286 :EIG00471: 1.6505705 1.6509101 1.6606215 1.6711897 1.6771350 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133803 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515392 1.8568161 1.8579726 1.8690394 1.8794947 :EIG00501: 1.8950681 1.9016389 1.9023794 1.9076950 1.9112165 :EIG00506: 1.9114465 1.9257788 1.9407358 1.9440972 1.9470048 :EIG00511: 1.9487439 1.9499829 1.9606619 1.9617349 1.9725518 :EIG00516: 1.9787574 1.9801227 1.9824906 1.9866892 1.9964404 :EIG00521: 2.0051104 2.0113795 2.0120326 2.0122302 2.0187625 :EIG00526: 2.0189829 2.0231433 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589163 :EIG00541: 2.0606334 2.0697570 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868184 2.0899038 2.0931706 2.0973733 2.0993029 :EIG00551: 2.1021390 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155804 2.1164074 2.1165690 2.1265012 :EIG00561: 2.1276941 2.1292693 2.1299265 2.1414368 2.1426959 :EIG00566: 2.1448557 2.1486836 2.1554529 2.1646422 2.1708492 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056453 :EIG00576: 2.2271994 2.2536514 2.2556466 2.2621883 2.2649455 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785084 :EIG00586: 2.2786852 2.2797162 2.2951267 2.2960662 2.2981218 :EIG00591: 2.2982658 2.3056891 2.3073657 2.3120467 2.3130775 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431152 2.3484460 2.3493511 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592365 2.3614929 2.3617297 2.3631053 :EIG00611: 2.3684987 2.3732381 2.3798244 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996198 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066482 2.4125240 2.4135098 2.4152636 2.4171930 :EIG00626: 2.4186599 2.4233362 2.4234352 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642554 2.4729477 2.4754662 :EIG00641: 2.4770097 2.4796628 2.4816429 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984502 -6.2984502 -6.2984475 -6.2984475 -6.2984473 -6.2984473 -6.2984449 -6.2984449 -6.2981491 -6.2981491 -6.2981490 -6.2981490 -6.2981476 -6.2981476 -6.2981475 -6.2981475 -3.8134846 -3.8134846 -3.8134587 -3.8134587 -3.8134463 -3.8134463 -3.8134196 -3.8134196 -3.8134191 -3.8134191 -3.8134087 -3.8134087 -3.8134062 -3.8134062 -3.8134019 -3.8134019 -3.8133133 -3.8133133 -3.8133081 -3.8133081 -3.8132985 -3.8132985 -3.8132909 -3.8132909 -3.8132386 -3.8132386 -3.8132332 -3.8132332 -3.8132323 -3.8132323 -3.8132315 -3.8132315 -3.8044778 -3.8044778 -3.8044646 -3.8044646 -3.8044591 -3.8044591 -3.8044535 -3.8044535 -3.8044507 -3.8044507 -3.8044479 -3.8044479 -3.8044454 -3.8044454 -3.8044304 -3.8044304 -3.7062432 -3.7062432 -3.7060852 -3.7060851 -3.7059638 -3.7059638 -3.7059411 -3.7059411 -3.7052202 -3.7052201 -3.7050976 -3.7050976 -3.7050957 -3.7050957 -3.7049326 -3.7049325 -3.5868087 -3.5868087 -3.5867877 -3.5867877 -3.5867729 -3.5867729 -3.5867529 -3.5867529 -3.5867217 -3.5867217 -3.5867117 -3.5867117 -3.5867092 -3.5867092 -3.5867061 -3.5867061 -3.5827075 -3.5827075 -3.5826930 -3.5826930 -3.5826903 -3.5826903 -3.5826580 -3.5826580 -3.5826433 -3.5826433 -3.5826353 -3.5826353 -3.5826340 -3.5826340 -3.5826324 -3.5826324 -3.5815433 -3.5815433 -3.5815348 -3.5815348 -3.5815241 -3.5815241 -3.5815222 -3.5815222 -3.5815001 -3.5815001 -3.5814882 -3.5814882 -3.5814861 -3.5814861 -3.5814806 -3.5814805 -3.5739766 -3.5739766 -3.5739643 -3.5739643 -3.5739602 -3.5739602 -3.5739559 -3.5739559 -3.5739519 -3.5739519 -3.5739489 -3.5739489 -3.5739429 -3.5739429 -3.5739217 -3.5739217 -2.8440775 -2.8440775 -2.8440213 -2.8440213 -2.8439893 -2.8439893 -2.8439298 -2.8439298 -2.8414985 -2.8414985 -2.8414563 -2.8414563 -2.8414473 -2.8414473 -2.8414360 -2.8414360 -2.8387107 -2.8387107 -2.8386501 -2.8386501 -2.8386155 -2.8386155 -2.8386021 -2.8386021 -2.8383622 -2.8383622 -2.8383514 -2.8383514 -2.8383183 -2.8383183 -2.8383041 -2.8383041 -1.9415850 -1.9415850 -1.9413320 -1.9413320 -1.9409132 -1.9409132 -1.9405431 -1.9405431 -1.9377501 -1.9377501 -1.9373896 -1.9373896 -1.9370253 -1.9370253 -1.9368991 -1.9368991 -1.9367812 -1.9367812 -1.9367676 -1.9367676 -1.9367069 -1.9367069 -1.9365745 -1.9365745 -1.9358712 -1.9358712 -1.9358680 -1.9358680 -1.9358652 -1.9358652 -1.9358637 -1.9358637 -0.8936235 -0.8936235 -0.8928251 -0.8928251 -0.8917161 -0.8917161 -0.8909515 -0.8909515 -0.8347698 -0.8347698 -0.8347669 -0.8347669 -0.8346667 -0.8346667 -0.8346652 -0.8346652 -0.8044205 -0.8044205 -0.8044051 -0.8044051 -0.8043636 -0.8043636 -0.8043215 -0.8043215 -0.7981010 -0.7981010 -0.7980706 -0.7980706 -0.7980568 -0.7980568 -0.7980434 -0.7980434 -0.7487167 -0.7487167 -0.7477085 -0.7477085 -0.7434978 -0.7434978 -0.7423186 -0.7423186 -0.7423120 -0.7423120 -0.7403299 -0.7403299 -0.7403118 -0.7403118 -0.7360580 -0.7360580 -0.7259951 -0.7259951 -0.7245927 -0.7245927 -0.7245802 -0.7245802 -0.7238142 -0.7238141 -0.7225077 -0.7225077 -0.7224668 -0.7224668 -0.7207740 -0.7207740 -0.7205636 -0.7205635 -0.6760846 -0.6760846 -0.6760801 -0.6760801 -0.6743450 -0.6743450 -0.6742916 -0.6742916 -0.6640005 -0.6640005 -0.6636390 -0.6636390 -0.6628789 -0.6628789 -0.6615413 -0.6615413 -0.6594314 -0.6594314 -0.6589922 -0.6589922 -0.6573401 -0.6573401 -0.6569182 -0.6569182 -0.6552322 -0.6552322 -0.6551349 -0.6551349 -0.6546179 -0.6546179 -0.6544657 -0.6544657 -0.6110510 -0.6110510 -0.6110477 -0.6110477 -0.6109159 -0.6109159 -0.6109136 -0.6109136 -0.5946727 -0.5946727 -0.5945423 -0.5945423 -0.5940235 -0.5940235 -0.5936222 -0.5936222 -0.5924819 -0.5924819 -0.5917520 -0.5917520 -0.5916119 -0.5916119 -0.5902599 -0.5902599 -0.5852588 -0.5852588 -0.5847230 -0.5847230 -0.5845040 -0.5845040 -0.5835803 -0.5835803 -0.5823641 -0.5823641 -0.5814366 -0.5814366 -0.5796352 -0.5796352 -0.5786337 -0.5786337 -0.5779997 -0.5779997 -0.5774485 -0.5774485 -0.5759078 -0.5759078 -0.5751558 -0.5751558 -0.5725183 -0.5725183 -0.5724426 -0.5724426 -0.5716959 -0.5716959 -0.5715997 -0.5715997 -0.5646737 -0.5646737 -0.5593533 -0.5593533 -0.5573899 -0.5573899 -0.5572760 -0.5572760 -0.0346079 -0.0346079 -0.0345989 -0.0345989 -0.0345987 -0.0345987 -0.0345760 -0.0345760 -0.0313207 -0.0313207 -0.0313102 -0.0313102 -0.0312994 -0.0312994 -0.0312984 -0.0312984 0.0589388 0.0589388 0.0589465 0.0589465 0.0603134 0.0603134 0.0603150 0.0603150 0.1326889 0.1326889 0.1326902 0.1326902 0.1329549 0.1329549 0.1329726 0.1329726 0.1462094 0.1462094 0.1462688 0.1462688 0.1464303 0.1464303 0.1464863 0.1464863 0.1579817 0.1579817 0.1583018 0.1583018 0.1600744 0.1600744 0.1621915 0.1621916 0.1725499 0.1725499 0.1727970 0.1727970 0.1734247 0.1734247 0.1739066 0.1739066 0.1748352 0.1748353 0.1755214 0.1755215 0.1757938 0.1757938 0.1758270 0.1758270 0.2055878 0.2055878 0.2059063 0.2059063 0.2064638 0.2064638 0.2069566 0.2069566 0.2285068 0.2285068 0.2366060 0.2366060 0.2455104 0.2455104 0.2490468 0.2490468 0.2603233 0.2603233 0.2607638 0.2607638 0.2628701 0.2628701 0.2650151 0.2650151 0.2730973 0.2730973 0.2733869 0.2733869 0.2740541 0.2740542 0.2743263 0.2743263 0.3098325 0.3098326 0.3101643 0.3101643 0.3169314 0.3169315 0.3180870 0.3180870 0.3312842 0.3312842 0.3317386 0.3317386 0.3333528 0.3333528 0.3338521 0.3338521 0.3338769 0.3338769 0.3344284 0.3344284 0.3357329 0.3357329 0.3369840 0.3369840 0.3387962 0.3387962 0.3394516 0.3394516 0.3401325 0.3401325 0.3442265 0.3442265 0.3447736 0.3447736 0.3455755 0.3455755 0.3465364 0.3465364 0.3474713 0.3474714 0.3542180 0.3542180 0.3583262 0.3583262 0.3586581 0.3586581 0.3615499 0.3615499 0.3626491 0.3626491 0.3691027 0.3691027 0.3719810 0.3719810 0.3723805 0.3723805 0.3734398 0.3734398 0.3756756 0.3756756 0.3779393 0.3779393 0.3799326 0.3799326 0.3807496 0.3807496 0.3842411 0.3842411 0.3846909 0.3846909 0.3906130 0.3906130 0.3920694 0.3920694 0.3925356 0.3925356 0.3946973 0.3946973 0.3949705 0.3949706 0.3969575 0.3969575 0.3970361 0.3970361 0.3989515 0.3989515 0.3999150 0.3999150 0.4001410 0.4001410 0.4009936 0.4009936 0.4021318 0.4021318 0.4037346 0.4037346 0.4081584 0.4081584 0.4083345 0.4083345 0.4147610 0.4147610 0.4148740 0.4148740 0.4707132 0.4707132 0.4771141 0.4771141 0.4848046 0.4848046 0.4885536 0.4885536 0.4903323 0.4903323 0.4939254 0.4939254 0.4985187 0.4985187 0.5006992 0.5006992 0.5085502 0.5085502 0.5094165 0.5094165 0.5125416 0.5125416 0.5159836 0.5159836 0.5613772 0.5613772 0.5619974 0.5619974 0.5625907 0.5625907 0.5627813 0.5627813 0.5922726 0.5922726 0.5929349 0.5929349 0.5934605 0.5934605 0.5935269 0.5935269 0.6645356 0.6645356 0.6645811 0.6645811 0.6653182 0.6653183 0.6653395 0.6653395 0.6900481 0.6900481 0.6951939 0.6951939 0.6982259 0.6982259 0.6985271 0.6985271 0.7647695 0.7647695 0.7683228 0.7683228 0.7720467 0.7720467 0.7779816 0.7779816 0.7839760 0.7839760 0.7864771 0.7864771 0.7918227 0.7918227 0.7945418 0.7945418 0.7949969 0.7949969 0.7972056 0.7972056 0.8014902 0.8014902 0.8155717 0.8155717 0.8408031 0.8408031 0.8408534 0.8408534 0.8563041 0.8563041 0.8563809 0.8563809 0.8810611 0.8810611 0.8811530 0.8811530 0.8843719 0.8843719 0.8968501 0.8968501 0.9021298 0.9021298 0.9029173 0.9029173 0.9042187 0.9042187 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583026 0.9583026 0.9673982 0.9673982 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732406 0.9732406 0.9734711 0.9734711 0.9739562 0.9739562 0.9744124 0.9744124 0.9852826 0.9852826 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059156 1.0059156 1.0064991 1.0064991 1.0159053 1.0159053 1.0160256 1.0160256 1.0173408 1.0173408 1.0182416 1.0182416 1.0221744 1.0221744 1.0223473 1.0223473 1.0225882 1.0225882 1.0226540 1.0226540 1.0277265 1.0277265 1.0307242 1.0307242 1.0324191 1.0324191 1.0401028 1.0401028 1.0473284 1.0473284 1.0535709 1.0535709 1.0563148 1.0563148 1.0564881 1.0564881 1.0772435 1.0772435 1.0779071 1.0779071 1.0921001 1.0921001 1.1004645 1.1004645 1.1098838 1.1098838 1.1155694 1.1155694 1.1228952 1.1228952 1.1257714 1.1257714 1.1420462 1.1420462 1.1461004 1.1461004 1.1462477 1.1462477 1.1488800 1.1488800 1.1496309 1.1496309 1.1523897 1.1523897 1.1598410 1.1598410 1.1717191 1.1717191 1.1722187 1.1722187 1.1742974 1.1742974 1.1747569 1.1747569 1.1757905 1.1757905 1.1768096 1.1768096 1.1768476 1.1768476 1.1777533 1.1777533 1.1787445 1.1787445 1.1789252 1.1789252 1.1806573 1.1806573 1.1890448 1.1890449 1.1893710 1.1893710 1.1900390 1.1900390 1.1927854 1.1927854 1.1931392 1.1931392 1.1934373 1.1934373 1.1938564 1.1938564 1.1948872 1.1948872 1.2014063 1.2014063 1.2083371 1.2083371 1.2134920 1.2134920 1.2163823 1.2163823 1.2440761 1.2440761 1.2449894 1.2449894 1.2768952 1.2768952 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107148 1.3107148 1.3244635 1.3244635 1.3273760 1.3273760 1.3351803 1.3351803 1.3384870 1.3384870 1.3408079 1.3408079 1.3417540 1.3417540 1.3446840 1.3446840 1.3592591 1.3592591 1.3603446 1.3603446 1.3905577 1.3905577 1.4082212 1.4082212 1.4082342 1.4082342 1.4083778 1.4083778 1.4083948 1.4083948 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603813 1.4603813 1.4656071 1.4656071 1.4665592 1.4665592 1.4699827 1.4699827 1.4713430 1.4713430 1.4721222 1.4721222 1.4825743 1.4825744 1.4877694 1.4877694 1.4938591 1.4938591 1.4948271 1.4948271 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.044314.0399 1.0272 1.0271 1.0246 0.6741 1.2468 0.7313 1.2702 1.2703 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0279 -6.1840 5.8410 -3.1108 0.1982 -0.3940 14.0001 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1397 0.1985 0.1329 0.2132 4.8462 0.4223 0.0398 0.2497 QXX QXY QYY QZZ UP TO R :VZZ001: -2.32804 -0.00195 -2.34183 4.66987 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233645 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.044314.0399 1.0272 1.0271 1.0246 0.6742 1.2468 0.7313 1.2701 1.2703 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0280 -6.1837 5.8409 -3.1108 0.1966 -0.3970 14.0001 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1396 0.1984 0.1329 0.2127 4.8478 0.4222 0.0398 0.2494 QXX QXY QYY QZZ UP TO R :VZZ002: -2.33107 0.00198 -2.33899 4.67006 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537835 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9193 -1.9321 5.2506 -0.6199 0.0119 -0.3891 0.0017 -0.5578 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0327 0.2922 0.1574 0.2973 0.1487 0.2814 0.0126 0.2843 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20269 3.28177 3.18480 -6.38749 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538068 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9192 -1.9319 5.2509 -0.6195 0.0118 -0.3904 0.0017 -0.5507 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0326 0.2940 0.1571 0.2967 0.1492 0.2822 0.0125 0.2836 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18511 3.31077 3.21232 -6.39743 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537837 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9192 -1.9322 5.2506 -0.6199 0.0118 -0.3911 0.0017 -0.5590 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0327 0.2920 0.1575 0.2972 0.1488 0.2812 0.0126 0.2841 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20510 -3.28070 3.18321 -6.38832 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538113 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9192 -1.9319 5.2510 -0.6195 0.0118 -0.3934 0.0017 -0.5517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0326 0.2945 0.1571 0.2967 0.1493 0.2822 0.0125 0.2837 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18713 -3.31034 3.21038 -6.39752 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568874 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6691 -0.7115 0.2002 -0.1146 0.0029 -1.1280 0.0007 -1.5386 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0283 0.2271 3.6528 0.2606 0.0111 0.3835 0.0027 0.3947 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80976 0.07771 -3.80909 7.61885 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568960 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6690 -0.7113 0.2053 -0.1122 0.0029 -1.1278 0.0007 -1.5357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0283 0.2272 3.6479 0.2613 0.0111 0.3836 0.0027 0.3948 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82915 0.04518 -3.83736 7.66651 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568868 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6690 -0.7116 0.1959 -0.1166 0.0029 -1.1323 0.0007 -1.5419 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0284 0.2268 3.6571 0.2602 0.0111 0.3832 0.0027 0.3945 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80782 -0.04698 -3.80984 7.61766 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568969 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6690 -0.7113 0.2045 -0.1127 0.0029 -1.1279 0.0007 -1.5356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0283 0.2278 3.6486 0.2618 0.0111 0.3838 0.0027 0.3949 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82862 -0.07867 -3.83723 7.66584 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697091 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9511 0.0381 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6570 -0.8118 0.1978 -0.1870 0.0061 -1.6951 0.0017 -2.2967 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0374 0.2590 3.7533 0.2712 0.0319 0.4222 0.0080 0.3922 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13059 -8.35966 3.13008 -6.26067 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697096 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9511 0.0381 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6570 -0.8118 0.1979 -0.1869 0.0061 -1.6967 0.0017 -2.2972 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0374 0.2593 3.7532 0.2714 0.0319 0.4222 0.0080 0.3923 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13038 -8.36014 3.12975 -6.26013 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.019577 :SUM : SUM OF EIGENVALUES = -766.005126494 :XSUM : SUM OF EIGENVALUES = -766.580691330 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1273865459 Phidc= 93.8434058474 Eimp-TrlogGimp= -42.9585514708 Tr(Sigma*G)/2-Phidc= -50.7160193015 = 17.5249528593 sum_i Sigma_oo(i)*n(i)/2= 43.3674817504 *n/2= 44.0911866926 :EORB -29.8204719392 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.945230315 0.000000000 0.000000000 23.945230315 :1S 001: 1S -5586.651361219 Ry :2S 001: 2S -975.842865781 Ry :2PP001: 2P* -934.623351826 Ry :2P 001: 2P -814.978675598 Ry :3S 001: 3S -227.562210479 Ry :3PP001: 3P* -209.124540212 Ry :3P 001: 3P -182.925102108 Ry :3DD001: 3D* -152.196872073 Ry :3D 001: 3D -146.536154454 Ry :4S 001: 4S -47.857681523 Ry :4PP001: 4P* -40.081490533 Ry :4P 001: 4P -33.885019638 Ry :4DD001: 4D* -21.153492258 Ry :4D 001: 4D -20.003338644 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.123418850 0.000000000 0.000000000 -24.123418850 :1S 002: 1S -5586.651375622 Ry :2S 002: 2S -975.842881082 Ry :2PP002: 2P* -934.623366934 Ry :2P 002: 2P -814.978690829 Ry :3S 002: 3S -227.562226121 Ry :3PP002: 3P* -209.124555891 Ry :3P 002: 3P -182.925117652 Ry :3DD002: 3D* -152.196887789 Ry :3D 002: 3D -146.536170151 Ry :4S 002: 4S -47.857692256 Ry :4PP002: 4P* -40.081501163 Ry :4P 002: 4P -33.885029441 Ry :4DD002: 4D* -21.153501833 Ry :4D 002: 4D -20.003347961 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.508847882 0.000000000 0.000000000 94.508847882 :1S 003: 1S -1169.832099216 Ry :2S 003: 2S -157.442736538 Ry :2PP003: 2P* -143.181002948 Ry :2P 003: 2P -138.152992641 Ry :3S 003: 3S -23.441583800 Ry :3PP003: 3P* -18.262805163 Ry :3P 003: 3P -17.492041685 Ry :3DD003: 3D* -8.405198228 Ry :3D 003: 3D -8.270703976 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.788208893 0.000000000 0.000000000 86.788208893 :1S 004: 1S -1169.831817550 Ry :2S 004: 2S -157.442439271 Ry :2PP004: 2P* -143.180707129 Ry :2P 004: 2P -138.152696537 Ry :3S 004: 3S -23.441283890 Ry :3PP004: 3P* -18.262505084 Ry :3P 004: 3P -17.491741433 Ry :3DD004: 3D* -8.404896828 Ry :3D 004: 3D -8.270402513 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.701742085 0.000000000 0.000000000 94.701742085 :1S 005: 1S -1169.832098165 Ry :2S 005: 2S -157.442735502 Ry :2PP005: 2P* -143.181001897 Ry :2P 005: 2P -138.152991593 Ry :3S 005: 3S -23.441583246 Ry :3PP005: 3P* -18.262804606 Ry :3P 005: 3P -17.492041142 Ry :3DD005: 3D* -8.405197657 Ry :3D 005: 3D -8.270703410 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.676379053 0.000000000 0.000000000 86.676379053 :1S 006: 1S -1169.831816439 Ry :2S 006: 2S -157.442438747 Ry :2PP006: 2P* -143.180706499 Ry :2P 006: 2P -138.152695924 Ry :3S 006: 3S -23.441284527 Ry :3PP006: 3P* -18.262505711 Ry :3P 006: 3P -17.491742091 Ry :3DD006: 3D* -8.404897453 Ry :3D 006: 3D -8.270403150 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.762285691 0.000000000 0.000000000 265.762285691 :1S 007: 1S -36.591512132 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586439893 0.000000000 0.000000000 266.586439893 :1S 008: 1S -36.591307747 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786691723 0.000000000 0.000000000 265.786691723 :1S 009: 1S -36.591526805 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570795532 0.000000000 0.000000000 266.570795532 :1S 010: 1S -36.591319278 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.644170073 -180.050572673 -180.061626137 -1.804279704 :1S 011: 1S -36.638237504 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634517504 -180.055387339 -180.043144122 1.805892899 :1S 012: 1S -36.638237167 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.722809 0.000000 5496469.111786 5504166.834595 :RTO002: 2 7697.716425 0.000000 5496469.116032 5504166.832457 :RTO003: 3 163.938023 0.000000 72195.838601 72359.776624 :RTO004: 4 163.918180 0.000000 72195.839382 72359.757562 :RTO005: 5 163.937801 0.000000 72195.838580 72359.776381 :RTO006: 6 163.917900 0.000000 72195.839320 72359.757219 :RTO007: 7 15.118798 0.000000 304.084544 319.203342 :RTO008: 8 15.117664 0.000000 304.084640 319.202304 :RTO009: 9 15.118726 0.000000 304.084551 319.203278 :RTO010: 10 15.117771 0.000000 304.084637 319.202408 :RTO011: 11 14.964668 0.000000 304.065512 319.030179 :RTO012: 12 14.964648 0.000000 304.065513 319.030161 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2866998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2336325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2336315 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376623 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378954 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376643 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379403 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688738 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689601 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688676 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689688 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970908 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970964 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01658 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335510 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335499 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376583 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378872 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689619 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970881 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000675 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000051 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000135 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000083 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000398 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000134 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000033 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000063 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000160 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000152 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000150 :DIS : CHARGE DISTANCE ( 0.0001138 for atom 1 spin 1) 0.0000248 :BIG check (qbig,qrms,qtot) 0.379D-04 0.272D-04 0.248D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 38 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.997E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 9.605E-05 % Step History 1 1.5955E-02 7.0603E-01 3.6793E-02 1.0000E+00 2 1.5494E-02 8.9259E-01 4.9860E-02 1.0000E+00 3 1.6065E-02 7.3614E-01 5.0472E-02 1.0000E+00 4 1.8986E-02 1.4522E+00 7.2555E-02 1.0000E+00 5 1.6462E-02 5.3903E-01 5.2584E-02 1.0000E+00 6 1.8778E-02 2.4383E+00 9.5231E-02 1.0000E+00 7 1.4815E-02 2.3963E-01 3.6427E-02 1.0000E+00 8 1.5796E-02 2.3963E-01 1.6425E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 30 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 6.842280E-04 0.000000E+00 1.282371E-04 5.429121E+00 5.428830E+00 0.000000E+00 2 -3.805131E-04 0.000000E+00 3.275857E-04 2.451986E+00 2.452640E+00 0.000000E+00 3 6.371348E-05 0.000000E+00 -2.346486E-04 8.680990E-02 8.685479E-02 0.000000E+00 4 2.472264E-05 0.000000E+00 -1.809376E-04 1.848423E-02 1.846869E-02 0.000000E+00 5 2.703399E-07 0.000000E+00 5.337549E-05 9.157998E-03 9.152682E-03 0.000000E+00 6 -3.413595E-06 0.000000E+00 4.351553E-04 3.878531E-03 3.857911E-03 0.000000E+00 7 -7.307636E-06 0.000000E+00 -5.723284E-05 3.073936E-04 3.102354E-04 0.000000E+00 8 -1.268635E-05 0.000000E+00 -1.025208E-04 2.544098E-04 2.549030E-04 0.000000E+00 :INFO : / 0.396D+03 0.793D+04 :INFO : Ratio Explained 1.339E-06 Expected diagonalization 5.8760E+00 2.5000E-04 :INFO : Singular value 5.429E+00 Weight 1.000E+00 Projections 1.668E-03 -2.479E-04 :INFO : Singular value 2.453E+00 Weight 1.000E+00 Projections 6.475E-05 -4.780E-04 :INFO : Singular value 8.685E-02 Weight 1.000E+00 Projections 8.536E-04 1.251E-03 :INFO : Singular value 1.847E-02 Weight 9.998E-01 Projections 2.656E-04 -7.421E-04 :INFO : Singular value 9.153E-03 Weight 9.993E-01 Projections -1.171E-03 7.894E-05 :INFO : Singular value 3.858E-03 Weight 9.958E-01 Projections 9.906E-04 -7.997E-04 :INFO : Singular value 3.102E-04 Weight 6.063E-01 Projections -1.561E-03 2.150E-03 :INFO : Singular value 2.549E-04 Weight 5.097E-01 Projections 8.433E-04 -1.187E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 124.64 2.585E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 135.62 4.351E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.79 :INFO : Bounds 0.199D-01 0.200D+00 0.656D+00 0.199D-01 :DIRM : MEMORY 8/8 RESCALE 4.49 RED 0.657 PRED 0.164 NEXT 0.229 COND 4.75E-01 :INFOA : Angle MSEC to MSR1 Full 15.40 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.156E-06 |PRATT|= 6.697E-04 ANGLE= 106.9 DEGREES :DIRQ : |MSR1|= 1.883E-06 |PRATT|= 8.121E-04 ANGLE= 107.3 DEGREES :DIR : |MSR1|= 2.209E-06 |PRATT|= 1.053E-03 ANGLE= 107.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.020 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711850 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376581 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378870 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689618 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27748410 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.788 0.000 0.000 -6.788 partial forces :FOR002: 2.ATOM 6.853 0.000 0.000 6.853 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.831 0.000 0.000 2.831 partial forces :FOR006: 6.ATOM 2.547 0.000 0.000 2.547 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.806 0.000 0.000 -83.806 partial forces :FOR011: 11.ATOM 84.666 59.867 59.864 0.830 partial forces :FOR012: 12.ATOM 84.656 59.857 59.859 -0.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.788 partial forces :FCA002: 2.ATOM 0.000 0.000 6.853 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.831 partial forces :FCA006: 6.ATOM 0.000 0.000 2.547 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.806 partial forces :FCA011: 11.ATOM 59.867 59.864 0.830 partial forces :FCA012: 12.ATOM 59.857 59.859 -0.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.788370051 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.852636777 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.844402379 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532974687 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.831031001 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547328715 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.180965123 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828500215 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207695130 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.806446490 partial forces :FGL011: 11.ATOM 59.866578608 59.863638351 0.829520828 partial forces :FGL012: 12.ATOM 59.856876211 59.859259471 -0.825734479 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE120:120. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53403 *10**21 V / m**2 V20 TOT/SRF= 3.92658 -0.07047 V22 TOT/SRF= 0.00829 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25873 -0.00193 0.00000 -2.25851 0.00000 0.00000 -0.00193 -2.27530 0.00000 0.00000 -2.27552 0.00000 0.00000 0.00000 4.53403 0.00000 0.00000 4.53403 MAIN DIRECTIONS OF THE EFG 1.0000 0.1149 0.0000 -0.1149 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00375 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52367 *10**21 V / m**2 V20 TOT/SRF= 3.91761 -0.07050 V22 TOT/SRF= 0.00262 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25922 0.00195 0.00000 -2.25857 0.00000 0.00000 0.00195 -2.26445 0.00000 0.00000 -2.26510 0.00000 0.00000 0.00000 4.52367 0.00000 0.00000 4.52367 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3312 0.0000 0.3312 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.3 :ETA002: ASYMM. ETA = 0.00144 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00862 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21606 3.30285 0.00000 6.51031 0.00000 0.00000 3.30285 3.19882 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97069 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54375 *10**21 V / m**2 V20 TOT/SRF= -5.56355 -0.03583 V22 TOT/SRF= -0.01320 -0.00009 V22M TOT/SRF= 3.33161 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33161 0.00000 -0.11951 0.00000 0.00000 3.33161 3.22532 0.00000 0.00000 6.54375 0.00000 0.00000 0.00000 -6.42424 0.00000 0.00000 -6.42424 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50917 *10**21 V / m**2 V20 TOT/SRF= -5.55574 -0.03580 V22 TOT/SRF= 0.01137 0.00009 V22M TOT/SRF= -3.30155 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30155 0.00000 6.50917 0.00000 0.00000 -3.30155 3.19624 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41521 0.00000 0.00000 -6.41521 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01212 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20031 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22454 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24791 *10**21 V / m**2 V20 TOT/SRF= 7.14290 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12413 0.07796 0.00000 -4.20191 0.00000 0.00000 0.07796 -4.12378 0.00000 0.00000 -4.04599 0.00000 0.00000 0.00000 8.24791 0.00000 0.00000 8.24791 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29613 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14412 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29613 0.00000 0.00000 8.29613 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24718 *10**21 V / m**2 V20 TOT/SRF= 7.14227 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12224 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24718 0.00000 0.00000 8.24718 MAIN DIRECTIONS OF THE EFG 1.0000 0.9720 0.0000 -0.9720 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29499 *10**21 V / m**2 V20 TOT/SRF= 7.18367 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14351 -0.07894 0.00000 -4.06845 0.00000 0.00000 -0.07894 -4.15148 0.00000 0.00000 -4.22654 0.00000 0.00000 0.00000 8.29499 0.00000 0.00000 8.29499 MAIN DIRECTIONS OF THE EFG 1.0000 0.9507 0.0000 -0.9507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75662 *10**21 V / m**2 V20 TOT/SRF= -5.94860 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32216 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43455 -9.32216 -0.07626 12.75662 0.00000 0.00000 -9.32216 3.43430 -0.11411 0.00000 -6.88702 0.00000 -0.07626 -0.11411 -6.86885 0.00000 0.00000 -5.86960 MAIN DIRECTIONS OF THE EFG -1.0000 0.0943 1.0000 1.0000 0.0962 0.9996 -0.0019 1.0000 -0.1905 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75674 *10**21 V / m**2 V20 TOT/SRF= -5.94803 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32259 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43453 -9.32259 0.07428 12.75674 0.00000 0.00000 -9.32259 3.43366 0.11664 0.00000 -5.87023 0.00000 0.07428 0.11664 -6.86820 0.00000 0.00000 -6.88651 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.735600256 0.000000000 0.000000000 -30.735600256 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.973725517 0.000000000 0.000000000 30.973725517 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.664033981 0.000000000 0.000000000 -91.664033981 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.255492338 0.000000000 0.000000000 -84.255492338 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.871698184 0.000000000 0.000000000 -91.871698184 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.129284000 0.000000000 0.000000000 -84.129284000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.943196692 0.000000000 0.000000000 -348.943196692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.414886830 0.000000000 0.000000000 -350.414886830 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994148492 0.000000000 0.000000000 -348.994148492 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.376947658 0.000000000 0.000000000 -350.376947658 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309754578 239.917026582 239.924971395 2.634010029 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.290493717 239.912238708 239.902545807 -2.631607847 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254494E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254494E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254493E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254493E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534005E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534005E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540121E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540121E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534059E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534059E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540043E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540043E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234628E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234628E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212419E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212419E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234919E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234919E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212467E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212467E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444531E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444531E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444516E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444516E-02 :DEN : DENSITY INTEGRAL = -154607.59284244 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 147 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 155 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 154 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 140 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 171 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 167 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 197 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 192 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 198 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984500 -6.2984473 -6.2984471 -6.2984447 -6.2981490 :EIG00006: -6.2981489 -6.2981474 -6.2981474 -3.6852834 -3.6852715 :EIG00011: -3.6852698 -3.6852647 -3.6852558 -3.6852544 -3.6852374 :EIG00016: -3.6852342 -3.6851902 -3.6851875 -3.6851869 -3.6851841 :EIG00021: -3.6851762 -3.6851714 -3.6851696 -3.6851689 -3.6851267 :EIG00026: -3.6850914 -3.6850753 -3.6850735 -3.6850670 -3.6850504 :EIG00031: -3.6850497 -3.6850347 -3.6784811 -3.6784759 -3.6784728 :EIG00036: -3.6784616 -3.6784368 -3.6784284 -3.6784273 -3.6784251 :EIG00041: -3.6771358 -3.6771232 -3.6771186 -3.6771156 -3.6771138 :EIG00046: -3.6771085 -3.6771048 -3.6771028 -3.6771015 -3.6770998 :EIG00051: -3.6770962 -3.6770944 -3.6770874 -3.6770814 -3.6770786 :EIG00056: -3.6770773 -3.6681554 -3.6681545 -3.6681524 -3.6681454 :EIG00061: -3.6681430 -3.6681298 -3.6681107 -3.6680894 -3.1244006 :EIG00066: -3.1243969 -3.1243960 -3.1243906 -3.1243757 -3.1243712 :EIG00071: -3.1243651 -3.1243590 -3.1230669 -3.1230648 -3.1230371 :EIG00076: -3.1230359 -3.1230260 -3.1230189 -3.1230188 -3.1230084 :EIG00081: -3.1184701 -3.1184432 -3.1184370 -3.1184036 -3.1183792 :EIG00086: -3.1183790 -3.1183614 -3.1183613 -1.9415853 -1.9413333 :EIG00091: -1.9409164 -1.9405483 -1.9377506 -1.9373919 -1.9370282 :EIG00096: -1.9369008 -1.9367814 -1.9367679 -1.9367080 -1.9365776 :EIG00101: -1.9358713 -1.9358681 -1.9358652 -1.9358637 -0.8931892 :EIG00106: -0.8923897 -0.8912753 -0.8905039 -0.8340962 -0.8340925 :EIG00111: -0.8339980 -0.8339951 -0.8016289 -0.8015884 -0.8015693 :EIG00116: -0.8014598 -0.8005855 -0.8005691 -0.8004662 -0.8004642 :EIG00121: -0.7471480 -0.7459531 -0.7415850 -0.7413388 -0.7413314 :EIG00126: -0.7392426 -0.7392414 -0.7339970 -0.7250811 -0.7229408 :EIG00131: -0.7229387 -0.7220328 -0.7205072 -0.7205062 -0.7196706 :EIG00136: -0.7195527 -0.6442097 -0.6442083 -0.6416859 -0.6416664 :EIG00141: -0.6372527 -0.6372150 -0.6322346 -0.6322201 -0.6277976 :EIG00146: -0.6277928 -0.6258211 -0.6258199 -0.6236676 -0.6236540 :EIG00151: -0.6223645 -0.6223207 -0.6200616 -0.6199440 -0.6176857 :EIG00156: -0.6174912 -0.6144554 -0.6142016 -0.6141060 -0.6119081 :EIG00161: -0.6090624 -0.6078730 -0.6042426 -0.6023626 -0.6017110 :EIG00166: -0.6014038 -0.6013437 -0.6011111 -0.6002947 -0.5980828 :EIG00171: -0.5979858 -0.5969843 -0.5964679 -0.5960797 -0.5960587 :EIG00176: -0.5947876 -0.5920157 -0.5919828 -0.5896718 -0.5896260 :EIG00181: -0.5799877 -0.5748089 -0.5740364 -0.5731637 -0.0333176 :EIG00186: -0.0333095 -0.0333083 -0.0332817 -0.0286487 -0.0286362 :EIG00191: -0.0286275 -0.0286226 0.0583948 0.0584018 0.0597147 :EIG00196: 0.0597151 0.1404238 0.1404430 0.1413008 0.1413649 :EIG00201: 0.1431649 0.1432197 0.1442014 0.1442120 0.1613221 :EIG00206: 0.1617591 0.1638462 0.1663407 0.1693383 0.1693398 :EIG00211: 0.1726998 0.1727001 0.1871953 0.1873957 0.1879496 :EIG00216: 0.1885498 0.1917640 0.1921148 0.1926131 0.1929907 :EIG00221: 0.2249205 0.2340682 0.2448106 0.2496249 0.2687172 :EIG00226: 0.2687948 0.2692716 0.2693065 0.2697300 0.2701786 :EIG00231: 0.2706981 0.2724185 0.3100159 0.3103161 0.3173822 :EIG00236: 0.3184654 0.3318087 0.3318607 0.3333537 0.3341430 :EIG00241: 0.3355971 0.3356914 0.3365067 0.3378081 0.3378872 :EIG00246: 0.3385359 0.3394145 0.3436094 0.3445682 0.3461156 :EIG00251: 0.3468748 0.3474538 0.3539492 0.3600964 0.3602224 :EIG00256: 0.3630717 0.3643176 0.3685906 0.3718428 0.3723163 :EIG00261: 0.3734608 0.3756356 0.3794728 0.3814640 0.3816041 :EIG00266: 0.3844518 0.3861477 0.3906827 0.3927515 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977653 0.3989681 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021461 0.4027114 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148154 0.4812161 :EIG00286: 0.4812511 0.4874232 0.4876068 0.4960374 0.4962350 :EIG00291: 0.5010857 0.5012834 0.5017581 0.5017735 0.5021709 :EIG00296: 0.5022393 0.5774046 0.5776979 0.5780612 0.5784523 :EIG00301: 0.5792995 0.5801940 0.5803611 0.5805401 0.6606169 :EIG00306: 0.6606314 0.6614190 0.6615495 0.6855952 0.6904272 :EIG00311: 0.6931761 0.6933421 0.7647656 0.7679551 0.7720283 :EIG00316: 0.7778172 0.7834833 0.7836825 0.7874652 0.7901614 :EIG00321: 0.7908742 0.7971459 0.8000698 0.8155266 0.8407455 :EIG00326: 0.8407790 0.8561707 0.8562332 0.8808895 0.8809623 :EIG00331: 0.8843808 0.8969179 0.9019295 0.9027055 0.9042115 :EIG00336: 0.9127611 0.9202482 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674196 0.9675805 0.9675955 0.9677936 0.9693750 :EIG00346: 0.9695706 0.9700414 0.9705065 0.9852646 1.0017437 :EIG00351: 1.0031767 1.0046683 1.0060745 1.0065271 1.0159637 :EIG00356: 1.0165667 1.0170456 1.0170710 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275847 1.0306410 1.0321958 :EIG00366: 1.0398945 1.0470371 1.0534114 1.0561942 1.0563241 :EIG00371: 1.0772449 1.0778158 1.0921088 1.1004725 1.1099163 :EIG00376: 1.1156497 1.1237266 1.1249737 1.1419224 1.1463122 :EIG00381: 1.1463731 1.1486980 1.1494053 1.1519414 1.1596141 :EIG00386: 1.1716781 1.1722439 1.1742392 1.1750683 1.1755548 :EIG00391: 1.1766490 1.1769400 1.1776101 1.1785901 1.1788259 :EIG00396: 1.1806077 1.1892180 1.1894064 1.1900299 1.1929701 :EIG00401: 1.1930103 1.1933958 1.1937951 1.1946783 1.2014058 :EIG00406: 1.2080554 1.2136308 1.2160304 1.2441305 1.2448545 :EIG00411: 1.2769014 1.2790449 1.2817687 1.2853729 1.2874004 :EIG00416: 1.2956481 1.2985680 1.3107006 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385177 1.3407836 1.3417332 1.3446651 :EIG00426: 1.3592800 1.3603444 1.3905414 1.4081766 1.4082323 :EIG00431: 1.4083399 1.4083447 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432728 1.4617344 1.4654172 1.4661014 1.4715767 :EIG00441: 1.4720390 1.4734899 1.4875441 1.4931531 1.4951300 :EIG00446: 1.4979935 1.4997815 1.5147350 1.5293017 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583236 1.5607391 1.5622447 :EIG00456: 1.5630291 1.5632116 1.5677023 1.5692605 1.5699749 :EIG00461: 1.5726792 1.5732940 1.5751041 1.5752088 1.5948406 :EIG00466: 1.5969393 1.6148307 1.6198064 1.6238501 1.6362286 :EIG00471: 1.6505706 1.6509101 1.6606216 1.6711897 1.6771350 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133803 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515392 1.8568161 1.8579726 1.8690394 1.8794947 :EIG00501: 1.8950682 1.9016389 1.9023794 1.9076950 1.9112166 :EIG00506: 1.9114465 1.9257788 1.9407358 1.9440972 1.9470048 :EIG00511: 1.9487439 1.9499829 1.9606619 1.9617350 1.9725517 :EIG00516: 1.9787574 1.9801227 1.9824906 1.9866892 1.9964404 :EIG00521: 2.0051104 2.0113795 2.0120326 2.0122302 2.0187625 :EIG00526: 2.0189829 2.0231433 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589163 :EIG00541: 2.0606334 2.0697570 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868184 2.0899038 2.0931706 2.0973733 2.0993029 :EIG00551: 2.1021390 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155804 2.1164074 2.1165691 2.1265012 :EIG00561: 2.1276941 2.1292693 2.1299265 2.1414369 2.1426959 :EIG00566: 2.1448557 2.1486836 2.1554529 2.1646421 2.1708493 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056453 :EIG00576: 2.2271994 2.2536514 2.2556466 2.2621883 2.2649455 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785084 :EIG00586: 2.2786852 2.2797162 2.2951267 2.2960662 2.2981218 :EIG00591: 2.2982658 2.3056891 2.3073656 2.3120467 2.3130775 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431152 2.3484460 2.3493511 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592365 2.3614929 2.3617297 2.3631053 :EIG00611: 2.3684987 2.3732381 2.3798244 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996198 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066482 2.4125240 2.4135098 2.4152637 2.4171930 :EIG00626: 2.4186599 2.4233362 2.4234352 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642554 2.4729477 2.4754661 :EIG00641: 2.4770097 2.4796627 2.4816429 2.4861022 2.4889151 :EIG00646: 2.4889921 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984500 -6.2984500 -6.2984473 -6.2984473 -6.2984471 -6.2984471 -6.2984447 -6.2984447 -6.2981490 -6.2981490 -6.2981489 -6.2981489 -6.2981474 -6.2981474 -6.2981474 -6.2981474 -3.8134844 -3.8134844 -3.8134585 -3.8134585 -3.8134461 -3.8134461 -3.8134194 -3.8134194 -3.8134189 -3.8134189 -3.8134085 -3.8134085 -3.8134060 -3.8134060 -3.8134017 -3.8134017 -3.8133131 -3.8133131 -3.8133079 -3.8133079 -3.8132983 -3.8132983 -3.8132907 -3.8132907 -3.8132384 -3.8132384 -3.8132330 -3.8132330 -3.8132321 -3.8132321 -3.8132313 -3.8132313 -3.8044776 -3.8044776 -3.8044645 -3.8044645 -3.8044589 -3.8044589 -3.8044533 -3.8044533 -3.8044505 -3.8044504 -3.8044477 -3.8044477 -3.8044451 -3.8044451 -3.8044301 -3.8044301 -3.7062431 -3.7062430 -3.7060850 -3.7060849 -3.7059636 -3.7059636 -3.7059410 -3.7059409 -3.7052200 -3.7052200 -3.7050975 -3.7050974 -3.7050956 -3.7050956 -3.7049324 -3.7049324 -3.5868085 -3.5868085 -3.5867875 -3.5867875 -3.5867727 -3.5867727 -3.5867527 -3.5867527 -3.5867214 -3.5867214 -3.5867115 -3.5867115 -3.5867090 -3.5867090 -3.5867059 -3.5867059 -3.5827073 -3.5827073 -3.5826928 -3.5826928 -3.5826901 -3.5826901 -3.5826578 -3.5826578 -3.5826431 -3.5826431 -3.5826351 -3.5826351 -3.5826338 -3.5826338 -3.5826321 -3.5826321 -3.5815431 -3.5815431 -3.5815346 -3.5815346 -3.5815239 -3.5815239 -3.5815220 -3.5815220 -3.5814999 -3.5814999 -3.5814880 -3.5814880 -3.5814859 -3.5814859 -3.5814803 -3.5814803 -3.5739764 -3.5739764 -3.5739641 -3.5739641 -3.5739600 -3.5739600 -3.5739556 -3.5739556 -3.5739517 -3.5739517 -3.5739487 -3.5739487 -3.5739427 -3.5739427 -3.5739214 -3.5739214 -2.8440773 -2.8440773 -2.8440212 -2.8440212 -2.8439891 -2.8439891 -2.8439297 -2.8439297 -2.8414984 -2.8414984 -2.8414561 -2.8414561 -2.8414471 -2.8414471 -2.8414359 -2.8414359 -2.8387105 -2.8387105 -2.8386500 -2.8386499 -2.8386154 -2.8386153 -2.8386020 -2.8386019 -2.8383620 -2.8383620 -2.8383512 -2.8383512 -2.8383181 -2.8383181 -2.8383040 -2.8383039 -1.9415851 -1.9415851 -1.9413321 -1.9413321 -1.9409133 -1.9409133 -1.9405431 -1.9405431 -1.9377501 -1.9377501 -1.9373897 -1.9373897 -1.9370254 -1.9370254 -1.9368992 -1.9368992 -1.9367813 -1.9367813 -1.9367677 -1.9367677 -1.9367070 -1.9367070 -1.9365746 -1.9365746 -1.9358713 -1.9358713 -1.9358681 -1.9358681 -1.9358652 -1.9358652 -1.9358637 -1.9358637 -0.8936234 -0.8936234 -0.8928250 -0.8928250 -0.8917160 -0.8917160 -0.8909514 -0.8909514 -0.8347698 -0.8347698 -0.8347668 -0.8347668 -0.8346666 -0.8346666 -0.8346651 -0.8346651 -0.8044204 -0.8044204 -0.8044050 -0.8044050 -0.8043636 -0.8043636 -0.8043214 -0.8043214 -0.7981010 -0.7981010 -0.7980705 -0.7980705 -0.7980567 -0.7980567 -0.7980433 -0.7980433 -0.7487167 -0.7487167 -0.7477085 -0.7477085 -0.7434978 -0.7434978 -0.7423186 -0.7423186 -0.7423120 -0.7423120 -0.7403299 -0.7403299 -0.7403118 -0.7403118 -0.7360581 -0.7360581 -0.7259952 -0.7259952 -0.7245928 -0.7245928 -0.7245803 -0.7245803 -0.7238142 -0.7238142 -0.7225077 -0.7225077 -0.7224668 -0.7224668 -0.7207741 -0.7207741 -0.7205636 -0.7205636 -0.6760847 -0.6760847 -0.6760801 -0.6760801 -0.6743451 -0.6743451 -0.6742917 -0.6742917 -0.6640005 -0.6640005 -0.6636391 -0.6636391 -0.6628790 -0.6628790 -0.6615414 -0.6615414 -0.6594314 -0.6594314 -0.6589923 -0.6589922 -0.6573402 -0.6573402 -0.6569183 -0.6569183 -0.6552323 -0.6552323 -0.6551349 -0.6551349 -0.6546180 -0.6546180 -0.6544658 -0.6544658 -0.6110511 -0.6110511 -0.6110477 -0.6110477 -0.6109160 -0.6109160 -0.6109136 -0.6109136 -0.5946728 -0.5946728 -0.5945423 -0.5945423 -0.5940235 -0.5940235 -0.5936223 -0.5936223 -0.5924820 -0.5924820 -0.5917520 -0.5917520 -0.5916120 -0.5916120 -0.5902599 -0.5902599 -0.5852588 -0.5852588 -0.5847230 -0.5847230 -0.5845041 -0.5845041 -0.5835803 -0.5835803 -0.5823642 -0.5823642 -0.5814366 -0.5814366 -0.5796353 -0.5796353 -0.5786338 -0.5786338 -0.5779997 -0.5779997 -0.5774485 -0.5774485 -0.5759079 -0.5759079 -0.5751559 -0.5751559 -0.5725184 -0.5725184 -0.5724427 -0.5724427 -0.5716960 -0.5716960 -0.5715997 -0.5715997 -0.5646738 -0.5646738 -0.5593533 -0.5593533 -0.5573900 -0.5573900 -0.5572761 -0.5572761 -0.0346078 -0.0346078 -0.0345988 -0.0345988 -0.0345985 -0.0345985 -0.0345759 -0.0345759 -0.0313205 -0.0313205 -0.0313101 -0.0313101 -0.0312993 -0.0312993 -0.0312983 -0.0312983 0.0589389 0.0589389 0.0589466 0.0589466 0.0603135 0.0603135 0.0603151 0.0603151 0.1326889 0.1326889 0.1326903 0.1326903 0.1329549 0.1329549 0.1329727 0.1329727 0.1462095 0.1462095 0.1462688 0.1462688 0.1464304 0.1464304 0.1464863 0.1464863 0.1579817 0.1579817 0.1583018 0.1583018 0.1600744 0.1600745 0.1621916 0.1621916 0.1725499 0.1725500 0.1727970 0.1727970 0.1734247 0.1734248 0.1739067 0.1739067 0.1748353 0.1748353 0.1755215 0.1755215 0.1757938 0.1757938 0.1758270 0.1758270 0.2055878 0.2055879 0.2059064 0.2059064 0.2064639 0.2064639 0.2069567 0.2069567 0.2285069 0.2285069 0.2366060 0.2366060 0.2455105 0.2455105 0.2490469 0.2490469 0.2603233 0.2603233 0.2607639 0.2607639 0.2628702 0.2628702 0.2650151 0.2650152 0.2730973 0.2730974 0.2733869 0.2733869 0.2740542 0.2740542 0.2743264 0.2743264 0.3098326 0.3098326 0.3101644 0.3101644 0.3169315 0.3169315 0.3180870 0.3180870 0.3312842 0.3312842 0.3317386 0.3317386 0.3333529 0.3333529 0.3338521 0.3338521 0.3338769 0.3338769 0.3344285 0.3344285 0.3357330 0.3357330 0.3369841 0.3369841 0.3387963 0.3387963 0.3394516 0.3394516 0.3401325 0.3401325 0.3442266 0.3442266 0.3447737 0.3447737 0.3455756 0.3455756 0.3465364 0.3465364 0.3474714 0.3474714 0.3542181 0.3542181 0.3583262 0.3583262 0.3586582 0.3586582 0.3615499 0.3615499 0.3626492 0.3626492 0.3691027 0.3691027 0.3719810 0.3719810 0.3723805 0.3723805 0.3734398 0.3734398 0.3756756 0.3756756 0.3779393 0.3779394 0.3799326 0.3799326 0.3807496 0.3807496 0.3842412 0.3842412 0.3846909 0.3846909 0.3906130 0.3906130 0.3920694 0.3920694 0.3925356 0.3925356 0.3946973 0.3946973 0.3949706 0.3949706 0.3969575 0.3969575 0.3970361 0.3970361 0.3989515 0.3989515 0.3999150 0.3999150 0.4001410 0.4001410 0.4009936 0.4009936 0.4021318 0.4021318 0.4037346 0.4037346 0.4081584 0.4081584 0.4083345 0.4083345 0.4147610 0.4147610 0.4148740 0.4148740 0.4707132 0.4707132 0.4771141 0.4771141 0.4848046 0.4848046 0.4885537 0.4885537 0.4903323 0.4903323 0.4939255 0.4939255 0.4985188 0.4985188 0.5006993 0.5006993 0.5085503 0.5085504 0.5094166 0.5094166 0.5125417 0.5125417 0.5159837 0.5159837 0.5613773 0.5613773 0.5619975 0.5619975 0.5625908 0.5625908 0.5627814 0.5627814 0.5922727 0.5922727 0.5929350 0.5929350 0.5934606 0.5934606 0.5935270 0.5935270 0.6645357 0.6645357 0.6645812 0.6645812 0.6653184 0.6653184 0.6653396 0.6653396 0.6900482 0.6900482 0.6951940 0.6951940 0.6982260 0.6982260 0.6985272 0.6985272 0.7647695 0.7647695 0.7683228 0.7683228 0.7720466 0.7720466 0.7779816 0.7779816 0.7839759 0.7839759 0.7864771 0.7864771 0.7918228 0.7918228 0.7945419 0.7945419 0.7949969 0.7949970 0.7972055 0.7972055 0.8014902 0.8014902 0.8155716 0.8155716 0.8408031 0.8408031 0.8408533 0.8408533 0.8563041 0.8563041 0.8563809 0.8563809 0.8810611 0.8810611 0.8811530 0.8811530 0.8843719 0.8843719 0.8968501 0.8968501 0.9021297 0.9021297 0.9029173 0.9029173 0.9042187 0.9042187 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583026 0.9583026 0.9673981 0.9673981 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732408 0.9732408 0.9734712 0.9734712 0.9739563 0.9739563 0.9744125 0.9744125 0.9852826 0.9852826 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059156 1.0059156 1.0064991 1.0064991 1.0159052 1.0159052 1.0160256 1.0160256 1.0173408 1.0173408 1.0182416 1.0182416 1.0221743 1.0221743 1.0223473 1.0223473 1.0225882 1.0225882 1.0226540 1.0226540 1.0277265 1.0277265 1.0307242 1.0307242 1.0324190 1.0324190 1.0401028 1.0401028 1.0473284 1.0473284 1.0535709 1.0535709 1.0563148 1.0563148 1.0564881 1.0564881 1.0772435 1.0772435 1.0779071 1.0779071 1.0921001 1.0921001 1.1004645 1.1004645 1.1098838 1.1098838 1.1155693 1.1155693 1.1228951 1.1228951 1.1257714 1.1257714 1.1420461 1.1420461 1.1461004 1.1461004 1.1462477 1.1462477 1.1488800 1.1488800 1.1496309 1.1496309 1.1523897 1.1523897 1.1598409 1.1598409 1.1717190 1.1717190 1.1722187 1.1722187 1.1742974 1.1742974 1.1747568 1.1747568 1.1757905 1.1757905 1.1768096 1.1768096 1.1768475 1.1768475 1.1777533 1.1777533 1.1787445 1.1787445 1.1789252 1.1789252 1.1806573 1.1806573 1.1890448 1.1890448 1.1893709 1.1893710 1.1900390 1.1900390 1.1927853 1.1927853 1.1931392 1.1931392 1.1934372 1.1934372 1.1938564 1.1938564 1.1948872 1.1948872 1.2014063 1.2014063 1.2083371 1.2083371 1.2134920 1.2134920 1.2163822 1.2163822 1.2440761 1.2440761 1.2449894 1.2449894 1.2768952 1.2768952 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107148 1.3107148 1.3244635 1.3244635 1.3273760 1.3273760 1.3351803 1.3351803 1.3384869 1.3384869 1.3408079 1.3408079 1.3417540 1.3417540 1.3446840 1.3446840 1.3592591 1.3592591 1.3603446 1.3603446 1.3905577 1.3905577 1.4082213 1.4082213 1.4082342 1.4082342 1.4083779 1.4083779 1.4083948 1.4083948 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603813 1.4603813 1.4656071 1.4656071 1.4665592 1.4665592 1.4699827 1.4699827 1.4713430 1.4713430 1.4721222 1.4721222 1.4825744 1.4825744 1.4877695 1.4877695 1.4938591 1.4938591 1.4948271 1.4948271 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232888 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043614.0399 1.0272 1.0271 1.0246 0.6741 1.2463 0.7312 1.2701 1.2702 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0356 -6.1607 5.8421 -3.1102 0.2509 -0.3165 13.9998 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1320 0.1830 0.1317 0.2172 4.7927 0.4212 0.0400 0.2547 QXX QXY QYY QZZ UP TO R :VZZ001: -2.30274 -0.00194 -2.31652 4.61926 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232887 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043614.0399 1.0272 1.0271 1.0246 0.6742 1.2463 0.7312 1.2701 1.2703 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0355 -6.1610 5.8422 -3.1101 0.2512 -0.3161 13.9998 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1321 0.1814 0.1317 0.2175 4.7924 0.4212 0.0400 0.2548 QXX QXY QYY QZZ UP TO R :VZZ002: -2.30578 0.00196 -2.31371 4.61949 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537830 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9182 -1.9332 5.2501 -0.6199 0.0102 -0.4496 0.0016 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0337 0.2972 0.1580 0.2976 0.1504 0.2811 0.0127 0.2851 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20253 3.28261 3.18477 -6.38730 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538063 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9182 -1.9329 5.2499 -0.6196 0.0102 -0.4517 0.0016 -0.5914 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0336 0.2994 0.1581 0.2972 0.1509 0.2815 0.0126 0.2840 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18497 3.31158 3.21206 -6.39703 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537837 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9183 -1.9331 5.2498 -0.6199 0.0103 -0.4462 0.0016 -0.5871 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0337 0.2974 0.1582 0.2975 0.1504 0.2810 0.0127 0.2847 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20495 -3.28154 3.18318 -6.38813 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538112 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9182 -1.9329 5.2499 -0.6196 0.0102 -0.4499 0.0016 -0.5888 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0336 0.2992 0.1582 0.2973 0.1509 0.2817 0.0126 0.2840 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18700 -3.31115 3.21012 -6.39712 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568897 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6701 -0.7111 0.1747 -0.1276 0.0031 -1.0670 0.0007 -1.4611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0273 0.2155 3.6783 0.2568 0.0109 0.3772 0.0027 0.3887 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80997 0.07770 -3.80937 7.61934 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568982 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6701 -0.7109 0.1766 -0.1268 0.0031 -1.0658 0.0007 -1.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0272 0.2142 3.6766 0.2566 0.0109 0.3772 0.0027 0.3888 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82946 0.04523 -3.83757 7.66703 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568892 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6701 -0.7111 0.1802 -0.1243 0.0031 -1.0639 0.0007 -1.4546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0273 0.2145 3.6729 0.2567 0.0109 0.3771 0.0027 0.3888 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80802 -0.04703 -3.81014 7.61815 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568991 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6701 -0.7109 0.1784 -0.1256 0.0031 -1.0680 0.0007 -1.4590 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0272 0.2156 3.6747 0.2567 0.0109 0.3775 0.0027 0.3889 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82892 -0.07865 -3.83744 7.66636 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697182 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6578 -0.8114 0.1963 -0.1881 0.0063 -1.6534 0.0018 -2.1842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0366 0.2539 3.7549 0.2779 0.0318 0.4251 0.0079 0.3914 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13261 -8.36060 3.13211 -6.26472 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697188 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6578 -0.8114 0.1971 -0.1876 0.0063 -1.6520 0.0018 -2.1793 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0367 0.2541 3.7541 0.2782 0.0317 0.4252 0.0079 0.3916 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13240 -8.36107 3.13177 -6.26417 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.013233 :SUM : SUM OF EIGENVALUES = -766.007176853 :XSUM : SUM OF EIGENVALUES = -766.582014205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1244314551 Phidc= 93.8113777284 Eimp-TrlogGimp= -42.9237215026 Tr(Sigma*G)/2-Phidc= -50.6869462733 = 17.5245689503 sum_i Sigma_oo(i)*n(i)/2= 43.3645176201 *n/2= 44.0751731186 :EORB -29.8033773124 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.946446683 0.000000000 0.000000000 23.946446683 :1S 001: 1S -5586.651360772 Ry :2S 001: 2S -975.842865356 Ry :2PP001: 2P* -934.623351396 Ry :2P 001: 2P -814.978675171 Ry :3S 001: 3S -227.562210101 Ry :3PP001: 3P* -209.124539831 Ry :3P 001: 3P -182.925101732 Ry :3DD001: 3D* -152.196871687 Ry :3D 001: 3D -146.536154070 Ry :4S 001: 4S -47.857681229 Ry :4PP001: 4P* -40.081490238 Ry :4P 001: 4P -33.885019353 Ry :4DD001: 4D* -21.153491976 Ry :4D 001: 4D -20.003338364 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.121902636 0.000000000 0.000000000 -24.121902636 :1S 002: 1S -5586.651375404 Ry :2S 002: 2S -975.842880884 Ry :2PP002: 2P* -934.623366732 Ry :2P 002: 2P -814.978690630 Ry :3S 002: 3S -227.562225955 Ry :3PP002: 3P* -209.124555722 Ry :3P 002: 3P -182.925117486 Ry :3DD002: 3D* -152.196887618 Ry :3D 002: 3D -146.536169982 Ry :4S 002: 4S -47.857692110 Ry :4PP002: 4P* -40.081501017 Ry :4P 002: 4P -33.885029296 Ry :4DD002: 4D* -21.153501687 Ry :4D 002: 4D -20.003347815 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.508368706 0.000000000 0.000000000 94.508368706 :1S 003: 1S -1169.832099173 Ry :2S 003: 2S -157.442736496 Ry :2PP003: 2P* -143.181002906 Ry :2P 003: 2P -138.152992600 Ry :3S 003: 3S -23.441583759 Ry :3PP003: 3P* -18.262805122 Ry :3P 003: 3P -17.492041644 Ry :3DD003: 3D* -8.405198187 Ry :3D 003: 3D -8.270703935 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.788373382 0.000000000 0.000000000 86.788373382 :1S 004: 1S -1169.831817529 Ry :2S 004: 2S -157.442439241 Ry :2PP004: 2P* -143.180707101 Ry :2P 004: 2P -138.152696509 Ry :3S 004: 3S -23.441283839 Ry :3PP004: 3P* -18.262505033 Ry :3P 004: 3P -17.491741382 Ry :3DD004: 3D* -8.404896777 Ry :3D 004: 3D -8.270402462 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.702417416 0.000000000 0.000000000 94.702417416 :1S 005: 1S -1169.832098538 Ry :2S 005: 2S -157.442735856 Ry :2PP005: 2P* -143.181002253 Ry :2P 005: 2P -138.152991949 Ry :3S 005: 3S -23.441583570 Ry :3PP005: 3P* -18.262804930 Ry :3P 005: 3P -17.492041465 Ry :3DD005: 3D* -8.405197980 Ry :3D 005: 3D -8.270703733 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.676318054 0.000000000 0.000000000 86.676318054 :1S 006: 1S -1169.831816820 Ry :2S 006: 2S -157.442439106 Ry :2PP006: 2P* -143.180706861 Ry :2P 006: 2P -138.152696286 Ry :3S 006: 3S -23.441284844 Ry :3PP006: 3P* -18.262506028 Ry :3P 006: 3P -17.491742407 Ry :3DD006: 3D* -8.404897770 Ry :3D 006: 3D -8.270403467 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.762192836 0.000000000 0.000000000 265.762192836 :1S 007: 1S -36.591511995 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586488102 0.000000000 0.000000000 266.586488102 :1S 008: 1S -36.591307840 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786667461 0.000000000 0.000000000 265.786667461 :1S 009: 1S -36.591526979 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570639942 0.000000000 0.000000000 266.570639942 :1S 010: 1S -36.591319177 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.644062044 -180.050460973 -180.061584272 -1.804357836 :1S 011: 1S -36.638237379 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634522585 -180.055425740 -180.043112779 1.805905400 :1S 012: 1S -36.638237093 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.719218 0.000000 5496469.111681 5504166.830899 :RTO002: 2 7697.712625 0.000000 5496469.115994 5504166.828619 :RTO003: 3 163.938081 0.000000 72195.838601 72359.776682 :RTO004: 4 163.918252 0.000000 72195.839383 72359.757635 :RTO005: 5 163.937855 0.000000 72195.838582 72359.776437 :RTO006: 6 163.917965 0.000000 72195.839322 72359.757287 :RTO007: 7 15.118788 0.000000 304.084544 319.203332 :RTO008: 8 15.117660 0.000000 304.084640 319.202300 :RTO009: 9 15.118725 0.000000 304.084552 319.203277 :RTO010: 10 15.117767 0.000000 304.084637 319.202403 :RTO011: 11 14.964649 0.000000 304.065512 319.030160 :RTO012: 12 14.964631 0.000000 304.065513 319.030144 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2846549 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2328744 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2328734 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376574 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378899 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376639 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379390 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688966 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689821 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688915 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689908 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971822 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971880 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01025 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711850 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376581 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378870 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689618 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005383 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000143 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000061 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000433 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000145 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000205 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000215 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000341 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000991 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001040 :DIS : CHARGE DISTANCE ( 0.0005383 for atom 1 spin 1) 0.0001159 :BIG check (qbig,qrms,qtot) 0.179D-03 0.147D-03 0.116D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 39 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 6.036E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 2.311E-04 % Step History 1 1.5494E-02 8.9259E-01 4.9860E-02 1.0000E+00 2 1.6065E-02 7.3614E-01 5.0472E-02 1.0000E+00 3 1.8986E-02 1.4522E+00 7.2555E-02 1.0000E+00 4 1.6462E-02 5.3903E-01 5.2584E-02 1.0000E+00 5 1.8778E-02 2.4383E+00 9.5231E-02 1.0000E+00 6 1.4815E-02 2.3963E-01 3.6427E-02 1.0000E+00 7 1.5796E-02 6.5741E-01 1.6425E-01 1.0000E+00 8 1.9896E-02 6.5741E-01 2.2854E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 31 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -4.129358E-04 0.000000E+00 2.753111E-04 4.697321E+00 4.697132E+00 0.000000E+00 2 -2.324880E-04 0.000000E+00 -5.734030E-04 3.090113E+00 3.089978E+00 0.000000E+00 3 1.963862E-04 0.000000E+00 -4.767091E-04 1.466993E-01 1.466087E-01 0.000000E+00 4 1.363069E-04 0.000000E+00 1.145618E-04 4.930274E-02 4.942939E-02 0.000000E+00 5 5.398546E-05 0.000000E+00 5.594485E-05 8.990772E-03 8.996699E-03 0.000000E+00 6 -2.154594E-06 3.048558E-06 -8.467436E-05 5.898254E-03 5.915980E-03 0.000000E+00 7 -2.154594E-06 -3.048558E-06 4.421684E-04 1.844505E-04 1.872336E-04 0.000000E+00 8 1.012609E-06 0.000000E+00 -1.524154E-05 1.491157E-03 1.489456E-03 0.000000E+00 :INFO : / 0.290D+03 0.114D+05 :INFO : Ratio Explained 1.334E-06 Expected diagonalization 6.4759E+00 8.5438E-04 :INFO : Singular value 4.697E+00 Weight 1.000E+00 Projections 2.056E-03 -1.167E-03 :INFO : Singular value 3.090E+00 Weight 1.000E+00 Projections 5.053E-05 6.999E-04 :INFO : Singular value 1.466E-01 Weight 1.000E+00 Projections 2.062E-04 -1.452E-03 :INFO : Singular value 4.943E-02 Weight 9.997E-01 Projections -3.843E-04 9.089E-06 :INFO : Singular value 8.997E-03 Weight 9.911E-01 Projections 1.855E-03 -1.552E-03 :INFO : Singular value 5.916E-03 Weight 9.796E-01 Projections 7.277E-04 -8.915E-04 :INFO : Singular value 1.489E-03 Weight 7.524E-01 Projections 2.989E-05 1.097E-03 :INFO : Singular value 1.872E-04 Weight 4.582E-02 Projections 4.308E-05 -1.714E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 29.76 1.138E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 88.22 1.130E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.21 :INFO : Bounds 0.162D-01 0.200D+00 0.168D+01 0.162D-01 :DIRM : MEMORY 8/8 RESCALE 4.71 RED 2.687 PRED 0.229 NEXT 0.089 COND 5.74E-01 :INFOA : Angle MSEC to MSR1 Full 11.15 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.580E-06 |PRATT|= 2.121E-03 ANGLE= 88.4 DEGREES :DIRQ : |MSR1|= 2.916E-06 |PRATT|= 1.954E-03 ANGLE= 81.8 DEGREES :DIR : |MSR1|= 3.316E-06 |PRATT|= 2.884E-03 ANGLE= 84.5 DEGREES :MIX : MSR1 REGULARIZATION: 8.54E-04 GREED: 0.016 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711871 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335510 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335499 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376578 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378877 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689617 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689552 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970879 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.26247945 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.789 0.000 0.000 -6.789 partial forces :FOR002: 2.ATOM 6.852 0.000 0.000 6.852 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.831 0.000 0.000 2.831 partial forces :FOR006: 6.ATOM 2.547 0.000 0.000 2.547 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.828 0.000 0.000 -83.828 partial forces :FOR009: 9.ATOM 83.207 0.000 0.000 -83.207 partial forces :FOR010: 10.ATOM 83.806 0.000 0.000 -83.806 partial forces :FOR011: 11.ATOM 84.666 59.867 59.863 0.830 partial forces :FOR012: 12.ATOM 84.656 59.857 59.859 -0.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.789 partial forces :FCA002: 2.ATOM 0.000 0.000 6.852 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.831 partial forces :FCA006: 6.ATOM 0.000 0.000 2.547 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.828 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.207 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.806 partial forces :FCA011: 11.ATOM 59.867 59.863 0.830 partial forces :FCA012: 12.ATOM 59.857 59.859 -0.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.789153573 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.851822881 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.844334725 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532881044 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.830719232 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547034054 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181003856 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828398728 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207481031 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.806307716 partial forces :FGL011: 11.ATOM 59.866565609 59.863387123 0.829652193 partial forces :FGL012: 12.ATOM 59.856812968 59.859433028 -0.825702447 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE121:121. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53408 *10**21 V / m**2 V20 TOT/SRF= 3.92663 -0.07047 V22 TOT/SRF= 0.00830 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25874 -0.00193 0.00000 -2.25852 0.00000 0.00000 -0.00193 -2.27534 0.00000 0.00000 -2.27556 0.00000 0.00000 0.00000 4.53408 0.00000 0.00000 4.53408 MAIN DIRECTIONS OF THE EFG 1.0000 0.1148 0.0000 -0.1148 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00376 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52363 *10**21 V / m**2 V20 TOT/SRF= 3.91758 -0.07050 V22 TOT/SRF= 0.00260 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25921 0.00195 0.00000 -2.25856 0.00000 0.00000 0.00195 -2.26442 0.00000 0.00000 -2.26507 0.00000 0.00000 0.00000 4.52363 0.00000 0.00000 4.52363 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3329 0.0000 0.3329 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.4 :ETA002: ASYMM. ETA = 0.00144 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00862 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21606 3.30285 0.00000 6.51031 0.00000 0.00000 3.30285 3.19882 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54374 *10**21 V / m**2 V20 TOT/SRF= -5.56355 -0.03583 V22 TOT/SRF= -0.01319 -0.00009 V22M TOT/SRF= 3.33160 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33160 0.00000 -0.11952 0.00000 0.00000 3.33160 3.22531 0.00000 0.00000 6.54374 0.00000 0.00000 0.00000 -6.42423 0.00000 0.00000 -6.42423 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50916 *10**21 V / m**2 V20 TOT/SRF= -5.55573 -0.03580 V22 TOT/SRF= 0.01137 0.00009 V22M TOT/SRF= -3.30154 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30154 0.00000 6.50916 0.00000 0.00000 -3.30154 3.19623 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41521 0.00000 0.00000 -6.41521 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01212 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20031 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22455 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24790 *10**21 V / m**2 V20 TOT/SRF= 7.14289 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12413 0.07796 0.00000 -4.20191 0.00000 0.00000 0.07796 -4.12377 0.00000 0.00000 -4.04599 0.00000 0.00000 0.00000 8.24790 0.00000 0.00000 8.24790 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29613 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29613 0.00000 0.00000 8.29613 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24718 *10**21 V / m**2 V20 TOT/SRF= 7.14226 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12224 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24718 0.00000 0.00000 8.24718 MAIN DIRECTIONS OF THE EFG 1.0000 0.9719 0.0000 -0.9719 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29498 *10**21 V / m**2 V20 TOT/SRF= 7.18367 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14350 -0.07894 0.00000 -4.06845 0.00000 0.00000 -0.07894 -4.15148 0.00000 0.00000 -4.22654 0.00000 0.00000 0.00000 8.29498 0.00000 0.00000 8.29498 MAIN DIRECTIONS OF THE EFG 1.0000 0.9508 0.0000 -0.9508 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75661 *10**21 V / m**2 V20 TOT/SRF= -5.94860 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32215 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43455 -9.32215 -0.07626 12.75661 0.00000 0.00000 -9.32215 3.43430 -0.11411 0.00000 -5.86959 0.00000 -0.07626 -0.11411 -6.86885 0.00000 0.00000 -6.88702 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75672 *10**21 V / m**2 V20 TOT/SRF= -5.94803 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32258 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43454 -9.32258 0.07428 12.75672 0.00000 0.00000 -9.32258 3.43366 0.11664 0.00000 -5.87022 0.00000 0.07428 0.11664 -6.86820 0.00000 0.00000 -6.88651 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.731177912 0.000000000 0.000000000 -30.731177912 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.977439992 0.000000000 0.000000000 30.977439992 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.662486356 0.000000000 0.000000000 -91.662486356 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.256290020 0.000000000 0.000000000 -84.256290020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.869681811 0.000000000 0.000000000 -91.869681811 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.124123823 0.000000000 0.000000000 -84.124123823 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.942910935 0.000000000 0.000000000 -348.942910935 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.414932736 0.000000000 0.000000000 -350.414932736 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994729136 0.000000000 0.000000000 -348.994729136 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.377324841 0.000000000 0.000000000 -350.377324841 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309557471 239.916905023 239.924819849 2.633494858 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.290348450 239.912123418 239.902449537 -2.632165387 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254495E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254495E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254494E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254494E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534008E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534008E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540123E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540123E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534062E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534062E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540045E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540045E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234649E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234649E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212437E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212437E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234940E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234940E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212489E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212489E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444535E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444535E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444519E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444519E-02 :DEN : DENSITY INTEGRAL = -154607.59295947 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 144 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 151 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 139 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 162 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 169 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 188 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 192 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984501 -6.2984474 -6.2984472 -6.2984448 -6.2981490 :EIG00006: -6.2981490 -6.2981475 -6.2981474 -3.6852834 -3.6852715 :EIG00011: -3.6852698 -3.6852647 -3.6852558 -3.6852544 -3.6852374 :EIG00016: -3.6852342 -3.6851902 -3.6851875 -3.6851869 -3.6851841 :EIG00021: -3.6851762 -3.6851714 -3.6851696 -3.6851688 -3.6851267 :EIG00026: -3.6850914 -3.6850753 -3.6850735 -3.6850670 -3.6850505 :EIG00031: -3.6850497 -3.6850347 -3.6784812 -3.6784759 -3.6784728 :EIG00036: -3.6784616 -3.6784369 -3.6784284 -3.6784273 -3.6784251 :EIG00041: -3.6771358 -3.6771232 -3.6771187 -3.6771156 -3.6771138 :EIG00046: -3.6771086 -3.6771048 -3.6771028 -3.6771015 -3.6770998 :EIG00051: -3.6770962 -3.6770944 -3.6770874 -3.6770814 -3.6770786 :EIG00056: -3.6770773 -3.6681554 -3.6681546 -3.6681524 -3.6681454 :EIG00061: -3.6681430 -3.6681298 -3.6681107 -3.6680895 -3.1244007 :EIG00066: -3.1243970 -3.1243961 -3.1243907 -3.1243757 -3.1243712 :EIG00071: -3.1243651 -3.1243591 -3.1230670 -3.1230649 -3.1230371 :EIG00076: -3.1230360 -3.1230261 -3.1230190 -3.1230189 -3.1230084 :EIG00081: -3.1184702 -3.1184433 -3.1184371 -3.1184037 -3.1183793 :EIG00086: -3.1183791 -3.1183615 -3.1183614 -1.9415852 -1.9413332 :EIG00091: -1.9409163 -1.9405482 -1.9377505 -1.9373919 -1.9370282 :EIG00096: -1.9369009 -1.9367813 -1.9367677 -1.9367078 -1.9365774 :EIG00101: -1.9358712 -1.9358680 -1.9358651 -1.9358636 -0.8931892 :EIG00106: -0.8923897 -0.8912753 -0.8905039 -0.8340963 -0.8340926 :EIG00111: -0.8339980 -0.8339951 -0.8016289 -0.8015884 -0.8015693 :EIG00116: -0.8014599 -0.8005855 -0.8005691 -0.8004663 -0.8004642 :EIG00121: -0.7471480 -0.7459531 -0.7415850 -0.7413388 -0.7413314 :EIG00126: -0.7392426 -0.7392414 -0.7339970 -0.7250811 -0.7229408 :EIG00131: -0.7229387 -0.7220328 -0.7205072 -0.7205061 -0.7196706 :EIG00136: -0.7195527 -0.6442097 -0.6442082 -0.6416858 -0.6416663 :EIG00141: -0.6372526 -0.6372149 -0.6322345 -0.6322201 -0.6277976 :EIG00146: -0.6277927 -0.6258210 -0.6258198 -0.6236675 -0.6236540 :EIG00151: -0.6223644 -0.6223207 -0.6200615 -0.6199439 -0.6176856 :EIG00156: -0.6174911 -0.6144553 -0.6142015 -0.6141060 -0.6119080 :EIG00161: -0.6090623 -0.6078729 -0.6042426 -0.6023625 -0.6017109 :EIG00166: -0.6014037 -0.6013436 -0.6011110 -0.6002946 -0.5980828 :EIG00171: -0.5979857 -0.5969843 -0.5964678 -0.5960797 -0.5960586 :EIG00176: -0.5947876 -0.5920156 -0.5919828 -0.5896717 -0.5896259 :EIG00181: -0.5799876 -0.5748089 -0.5740363 -0.5731636 -0.0333176 :EIG00186: -0.0333095 -0.0333083 -0.0332818 -0.0286488 -0.0286362 :EIG00191: -0.0286275 -0.0286227 0.0583948 0.0584018 0.0597147 :EIG00196: 0.0597151 0.1404237 0.1404429 0.1413008 0.1413649 :EIG00201: 0.1431649 0.1432197 0.1442014 0.1442120 0.1613221 :EIG00206: 0.1617591 0.1638462 0.1663407 0.1693382 0.1693398 :EIG00211: 0.1726997 0.1727001 0.1871953 0.1873957 0.1879495 :EIG00216: 0.1885498 0.1917640 0.1921148 0.1926130 0.1929906 :EIG00221: 0.2249205 0.2340682 0.2448106 0.2496249 0.2687172 :EIG00226: 0.2687948 0.2692716 0.2693064 0.2697300 0.2701786 :EIG00231: 0.2706981 0.2724184 0.3100158 0.3103161 0.3173822 :EIG00236: 0.3184654 0.3318087 0.3318607 0.3333537 0.3341430 :EIG00241: 0.3355971 0.3356913 0.3365067 0.3378080 0.3378872 :EIG00246: 0.3385359 0.3394145 0.3436093 0.3445681 0.3461155 :EIG00251: 0.3468748 0.3474538 0.3539491 0.3600963 0.3602224 :EIG00256: 0.3630717 0.3643176 0.3685906 0.3718428 0.3723163 :EIG00261: 0.3734608 0.3756356 0.3794728 0.3814640 0.3816041 :EIG00266: 0.3844518 0.3861477 0.3906827 0.3927515 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977653 0.3989681 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021461 0.4027114 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148154 0.4812160 :EIG00286: 0.4812511 0.4874232 0.4876068 0.4960373 0.4962349 :EIG00291: 0.5010856 0.5012834 0.5017581 0.5017734 0.5021708 :EIG00296: 0.5022393 0.5774045 0.5776979 0.5780612 0.5784522 :EIG00301: 0.5792994 0.5801939 0.5803611 0.5805401 0.6606169 :EIG00306: 0.6606313 0.6614189 0.6615495 0.6855952 0.6904271 :EIG00311: 0.6931761 0.6933421 0.7647657 0.7679551 0.7720283 :EIG00316: 0.7778172 0.7834833 0.7836826 0.7874651 0.7901614 :EIG00321: 0.7908741 0.7971460 0.8000698 0.8155267 0.8407455 :EIG00326: 0.8407791 0.8561707 0.8562332 0.8808895 0.8809623 :EIG00331: 0.8843809 0.8969179 0.9019296 0.9027055 0.9042115 :EIG00336: 0.9127611 0.9202482 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674197 0.9675805 0.9675956 0.9677936 0.9693750 :EIG00346: 0.9695705 0.9700413 0.9705064 0.9852646 1.0017437 :EIG00351: 1.0031767 1.0046684 1.0060745 1.0065271 1.0159637 :EIG00356: 1.0165667 1.0170456 1.0170710 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275847 1.0306410 1.0321958 :EIG00366: 1.0398945 1.0470372 1.0534114 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921089 1.1004725 1.1099163 :EIG00376: 1.1156497 1.1237266 1.1249737 1.1419225 1.1463123 :EIG00381: 1.1463731 1.1486980 1.1494053 1.1519415 1.1596141 :EIG00386: 1.1716781 1.1722439 1.1742392 1.1750683 1.1755548 :EIG00391: 1.1766490 1.1769401 1.1776101 1.1785901 1.1788259 :EIG00396: 1.1806077 1.1892181 1.1894065 1.1900299 1.1929701 :EIG00401: 1.1930104 1.1933959 1.1937951 1.1946783 1.2014058 :EIG00406: 1.2080555 1.2136308 1.2160304 1.2441306 1.2448545 :EIG00411: 1.2769015 1.2790450 1.2817688 1.2853729 1.2874004 :EIG00416: 1.2956481 1.2985680 1.3107006 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385177 1.3407836 1.3417332 1.3446651 :EIG00426: 1.3592800 1.3603444 1.3905414 1.4081766 1.4082323 :EIG00431: 1.4083399 1.4083447 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432729 1.4617344 1.4654173 1.4661014 1.4715767 :EIG00441: 1.4720391 1.4734899 1.4875441 1.4931531 1.4951300 :EIG00446: 1.4979935 1.4997816 1.5147350 1.5293017 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583236 1.5607391 1.5622447 :EIG00456: 1.5630291 1.5632116 1.5677023 1.5692605 1.5699749 :EIG00461: 1.5726792 1.5732940 1.5751041 1.5752088 1.5948406 :EIG00466: 1.5969394 1.6148307 1.6198065 1.6238501 1.6362286 :EIG00471: 1.6505706 1.6509101 1.6606216 1.6711897 1.6771350 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133804 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056191 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515393 1.8568161 1.8579726 1.8690395 1.8794947 :EIG00501: 1.8950682 1.9016389 1.9023794 1.9076950 1.9112166 :EIG00506: 1.9114465 1.9257788 1.9407358 1.9440972 1.9470049 :EIG00511: 1.9487439 1.9499830 1.9606619 1.9617350 1.9725518 :EIG00516: 1.9787574 1.9801228 1.9824907 1.9866892 1.9964405 :EIG00521: 2.0051105 2.0113795 2.0120326 2.0122302 2.0187625 :EIG00526: 2.0189830 2.0231433 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589164 :EIG00541: 2.0606334 2.0697570 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868184 2.0899038 2.0931706 2.0973733 2.0993029 :EIG00551: 2.1021390 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164074 2.1165691 2.1265012 :EIG00561: 2.1276941 2.1292693 2.1299265 2.1414369 2.1426959 :EIG00566: 2.1448557 2.1486836 2.1554529 2.1646422 2.1708493 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056453 :EIG00576: 2.2271994 2.2536514 2.2556467 2.2621883 2.2649456 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981218 :EIG00591: 2.2982659 2.3056891 2.3073657 2.3120467 2.3130775 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431152 2.3484460 2.3493512 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592365 2.3614929 2.3617297 2.3631054 :EIG00611: 2.3684987 2.3732381 2.3798245 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996198 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066482 2.4125240 2.4135098 2.4152637 2.4171930 :EIG00626: 2.4186599 2.4233362 2.4234353 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642555 2.4729477 2.4754662 :EIG00641: 2.4770097 2.4796628 2.4816430 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984501 -6.2984501 -6.2984474 -6.2984474 -6.2984472 -6.2984472 -6.2984448 -6.2984448 -6.2981490 -6.2981490 -6.2981490 -6.2981490 -6.2981475 -6.2981475 -6.2981474 -6.2981474 -3.8134844 -3.8134844 -3.8134585 -3.8134585 -3.8134461 -3.8134461 -3.8134194 -3.8134194 -3.8134189 -3.8134189 -3.8134086 -3.8134086 -3.8134060 -3.8134060 -3.8134017 -3.8134017 -3.8133131 -3.8133131 -3.8133079 -3.8133079 -3.8132983 -3.8132983 -3.8132907 -3.8132907 -3.8132383 -3.8132383 -3.8132330 -3.8132330 -3.8132321 -3.8132321 -3.8132313 -3.8132313 -3.8044777 -3.8044777 -3.8044645 -3.8044645 -3.8044590 -3.8044589 -3.8044533 -3.8044533 -3.8044504 -3.8044504 -3.8044477 -3.8044477 -3.8044451 -3.8044451 -3.8044301 -3.8044301 -3.7062432 -3.7062431 -3.7060851 -3.7060850 -3.7059637 -3.7059637 -3.7059411 -3.7059410 -3.7052201 -3.7052201 -3.7050976 -3.7050975 -3.7050957 -3.7050957 -3.7049325 -3.7049324 -3.5868085 -3.5868085 -3.5867875 -3.5867875 -3.5867727 -3.5867727 -3.5867528 -3.5867527 -3.5867215 -3.5867214 -3.5867115 -3.5867115 -3.5867090 -3.5867090 -3.5867059 -3.5867059 -3.5827074 -3.5827074 -3.5826928 -3.5826928 -3.5826901 -3.5826901 -3.5826579 -3.5826579 -3.5826431 -3.5826431 -3.5826351 -3.5826351 -3.5826338 -3.5826338 -3.5826321 -3.5826321 -3.5815431 -3.5815431 -3.5815346 -3.5815346 -3.5815239 -3.5815239 -3.5815221 -3.5815220 -3.5814999 -3.5814999 -3.5814880 -3.5814880 -3.5814859 -3.5814859 -3.5814803 -3.5814803 -3.5739765 -3.5739765 -3.5739641 -3.5739641 -3.5739600 -3.5739600 -3.5739556 -3.5739556 -3.5739517 -3.5739517 -3.5739487 -3.5739487 -3.5739427 -3.5739427 -3.5739214 -3.5739214 -2.8440774 -2.8440774 -2.8440212 -2.8440212 -2.8439892 -2.8439892 -2.8439298 -2.8439298 -2.8414984 -2.8414984 -2.8414562 -2.8414562 -2.8414472 -2.8414472 -2.8414359 -2.8414359 -2.8387106 -2.8387106 -2.8386501 -2.8386500 -2.8386154 -2.8386154 -2.8386021 -2.8386021 -2.8383621 -2.8383621 -2.8383513 -2.8383513 -2.8383182 -2.8383182 -2.8383041 -2.8383040 -1.9415850 -1.9415850 -1.9413320 -1.9413320 -1.9409132 -1.9409132 -1.9405431 -1.9405431 -1.9377501 -1.9377501 -1.9373897 -1.9373897 -1.9370254 -1.9370254 -1.9368993 -1.9368993 -1.9367812 -1.9367812 -1.9367676 -1.9367676 -1.9367067 -1.9367067 -1.9365744 -1.9365744 -1.9358712 -1.9358712 -1.9358680 -1.9358680 -1.9358651 -1.9358651 -1.9358636 -1.9358636 -0.8936234 -0.8936234 -0.8928250 -0.8928250 -0.8917160 -0.8917160 -0.8909514 -0.8909514 -0.8347698 -0.8347698 -0.8347668 -0.8347668 -0.8346666 -0.8346666 -0.8346651 -0.8346651 -0.8044205 -0.8044205 -0.8044051 -0.8044051 -0.8043636 -0.8043636 -0.8043214 -0.8043214 -0.7981010 -0.7981010 -0.7980706 -0.7980706 -0.7980567 -0.7980567 -0.7980433 -0.7980433 -0.7487167 -0.7487167 -0.7477085 -0.7477085 -0.7434978 -0.7434978 -0.7423186 -0.7423186 -0.7423120 -0.7423120 -0.7403299 -0.7403299 -0.7403118 -0.7403118 -0.7360581 -0.7360581 -0.7259952 -0.7259952 -0.7245928 -0.7245927 -0.7245802 -0.7245802 -0.7238142 -0.7238142 -0.7225077 -0.7225077 -0.7224668 -0.7224668 -0.7207740 -0.7207740 -0.7205636 -0.7205635 -0.6760846 -0.6760846 -0.6760801 -0.6760801 -0.6743450 -0.6743450 -0.6742916 -0.6742916 -0.6640005 -0.6640005 -0.6636390 -0.6636390 -0.6628789 -0.6628789 -0.6615413 -0.6615413 -0.6594314 -0.6594314 -0.6589922 -0.6589922 -0.6573401 -0.6573401 -0.6569182 -0.6569182 -0.6552322 -0.6552322 -0.6551348 -0.6551348 -0.6546179 -0.6546179 -0.6544657 -0.6544657 -0.6110510 -0.6110510 -0.6110477 -0.6110477 -0.6109159 -0.6109159 -0.6109136 -0.6109136 -0.5946727 -0.5946727 -0.5945423 -0.5945423 -0.5940234 -0.5940234 -0.5936222 -0.5936222 -0.5924819 -0.5924819 -0.5917520 -0.5917520 -0.5916119 -0.5916119 -0.5902598 -0.5902598 -0.5852588 -0.5852588 -0.5847230 -0.5847230 -0.5845040 -0.5845040 -0.5835803 -0.5835803 -0.5823641 -0.5823641 -0.5814366 -0.5814366 -0.5796352 -0.5796352 -0.5786337 -0.5786337 -0.5779997 -0.5779997 -0.5774485 -0.5774485 -0.5759078 -0.5759078 -0.5751558 -0.5751558 -0.5725183 -0.5725183 -0.5724426 -0.5724426 -0.5716960 -0.5716960 -0.5715996 -0.5715996 -0.5646737 -0.5646737 -0.5593533 -0.5593533 -0.5573899 -0.5573899 -0.5572760 -0.5572760 -0.0346079 -0.0346079 -0.0345989 -0.0345989 -0.0345986 -0.0345986 -0.0345759 -0.0345759 -0.0313206 -0.0313206 -0.0313102 -0.0313102 -0.0312993 -0.0312993 -0.0312983 -0.0312983 0.0589389 0.0589389 0.0589466 0.0589466 0.0603134 0.0603134 0.0603151 0.0603151 0.1326889 0.1326889 0.1326903 0.1326903 0.1329549 0.1329549 0.1329726 0.1329726 0.1462095 0.1462095 0.1462688 0.1462688 0.1464304 0.1464304 0.1464863 0.1464863 0.1579817 0.1579817 0.1583018 0.1583018 0.1600744 0.1600744 0.1621916 0.1621916 0.1725499 0.1725499 0.1727970 0.1727970 0.1734247 0.1734247 0.1739067 0.1739067 0.1748353 0.1748353 0.1755215 0.1755215 0.1757938 0.1757938 0.1758270 0.1758270 0.2055878 0.2055878 0.2059064 0.2059064 0.2064639 0.2064639 0.2069567 0.2069567 0.2285069 0.2285069 0.2366060 0.2366060 0.2455104 0.2455105 0.2490469 0.2490469 0.2603233 0.2603233 0.2607638 0.2607639 0.2628701 0.2628701 0.2650151 0.2650151 0.2730973 0.2730973 0.2733869 0.2733869 0.2740542 0.2740542 0.2743264 0.2743264 0.3098326 0.3098326 0.3101644 0.3101644 0.3169315 0.3169315 0.3180870 0.3180870 0.3312842 0.3312842 0.3317386 0.3317386 0.3333529 0.3333529 0.3338521 0.3338521 0.3338769 0.3338769 0.3344285 0.3344285 0.3357329 0.3357329 0.3369840 0.3369840 0.3387962 0.3387963 0.3394516 0.3394516 0.3401325 0.3401325 0.3442265 0.3442265 0.3447737 0.3447737 0.3455755 0.3455755 0.3465364 0.3465364 0.3474714 0.3474714 0.3542181 0.3542181 0.3583262 0.3583262 0.3586582 0.3586582 0.3615499 0.3615499 0.3626492 0.3626492 0.3691027 0.3691027 0.3719810 0.3719810 0.3723805 0.3723805 0.3734398 0.3734398 0.3756756 0.3756756 0.3779393 0.3779393 0.3799326 0.3799326 0.3807496 0.3807496 0.3842411 0.3842411 0.3846909 0.3846909 0.3906130 0.3906130 0.3920694 0.3920694 0.3925356 0.3925356 0.3946973 0.3946973 0.3949705 0.3949706 0.3969575 0.3969575 0.3970361 0.3970361 0.3989515 0.3989515 0.3999150 0.3999150 0.4001410 0.4001410 0.4009936 0.4009936 0.4021318 0.4021318 0.4037346 0.4037346 0.4081584 0.4081584 0.4083345 0.4083345 0.4147610 0.4147610 0.4148740 0.4148740 0.4707132 0.4707132 0.4771141 0.4771141 0.4848046 0.4848046 0.4885536 0.4885536 0.4903323 0.4903323 0.4939255 0.4939255 0.4985187 0.4985187 0.5006993 0.5006993 0.5085503 0.5085503 0.5094165 0.5094165 0.5125417 0.5125417 0.5159836 0.5159836 0.5613772 0.5613772 0.5619974 0.5619974 0.5625907 0.5625907 0.5627813 0.5627813 0.5922726 0.5922726 0.5929350 0.5929350 0.5934605 0.5934605 0.5935269 0.5935269 0.6645356 0.6645356 0.6645812 0.6645812 0.6653183 0.6653183 0.6653396 0.6653396 0.6900481 0.6900481 0.6951939 0.6951939 0.6982259 0.6982259 0.6985272 0.6985272 0.7647695 0.7647695 0.7683228 0.7683228 0.7720467 0.7720467 0.7779816 0.7779816 0.7839760 0.7839760 0.7864771 0.7864771 0.7918227 0.7918227 0.7945418 0.7945418 0.7949969 0.7949969 0.7972056 0.7972056 0.8014902 0.8014902 0.8155717 0.8155717 0.8408031 0.8408031 0.8408534 0.8408534 0.8563041 0.8563041 0.8563809 0.8563809 0.8810611 0.8810611 0.8811530 0.8811530 0.8843719 0.8843719 0.8968501 0.8968501 0.9021298 0.9021298 0.9029173 0.9029173 0.9042188 0.9042188 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583026 0.9583026 0.9673982 0.9673982 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732407 0.9732407 0.9734712 0.9734712 0.9739563 0.9739563 0.9744124 0.9744124 0.9852826 0.9852826 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059156 1.0059156 1.0064992 1.0064992 1.0159053 1.0159053 1.0160256 1.0160256 1.0173408 1.0173408 1.0182416 1.0182416 1.0221744 1.0221744 1.0223473 1.0223473 1.0225882 1.0225882 1.0226540 1.0226540 1.0277265 1.0277265 1.0307243 1.0307243 1.0324191 1.0324191 1.0401028 1.0401028 1.0473284 1.0473284 1.0535709 1.0535709 1.0563148 1.0563148 1.0564882 1.0564882 1.0772436 1.0772436 1.0779071 1.0779071 1.0921001 1.0921001 1.1004645 1.1004645 1.1098838 1.1098839 1.1155694 1.1155694 1.1228952 1.1228952 1.1257714 1.1257714 1.1420462 1.1420462 1.1461005 1.1461005 1.1462477 1.1462477 1.1488800 1.1488800 1.1496309 1.1496309 1.1523897 1.1523897 1.1598410 1.1598410 1.1717191 1.1717191 1.1722187 1.1722187 1.1742974 1.1742974 1.1747569 1.1747569 1.1757905 1.1757905 1.1768096 1.1768096 1.1768476 1.1768476 1.1777533 1.1777533 1.1787445 1.1787445 1.1789252 1.1789252 1.1806573 1.1806573 1.1890449 1.1890449 1.1893710 1.1893710 1.1900390 1.1900390 1.1927854 1.1927854 1.1931392 1.1931392 1.1934373 1.1934373 1.1938564 1.1938564 1.1948872 1.1948872 1.2014063 1.2014063 1.2083371 1.2083371 1.2134920 1.2134920 1.2163823 1.2163823 1.2440762 1.2440762 1.2449894 1.2449894 1.2768953 1.2768953 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107148 1.3107148 1.3244635 1.3244635 1.3273760 1.3273760 1.3351803 1.3351803 1.3384870 1.3384870 1.3408079 1.3408079 1.3417540 1.3417540 1.3446841 1.3446841 1.3592591 1.3592591 1.3603446 1.3603446 1.3905578 1.3905578 1.4082212 1.4082212 1.4082342 1.4082342 1.4083778 1.4083778 1.4083948 1.4083948 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603814 1.4603814 1.4656071 1.4656071 1.4665592 1.4665592 1.4699827 1.4699827 1.4713430 1.4713430 1.4721222 1.4721222 1.4825744 1.4825744 1.4877695 1.4877695 1.4938591 1.4938591 1.4948271 1.4948271 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231670 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.042414.0399 1.0272 1.0271 1.0246 0.6741 1.2461 0.7312 1.2696 1.2698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0328 -6.1694 5.8423 -3.1101 0.2380 -0.3329 14.0000 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1349 0.1845 0.1315 0.2210 4.8044 0.4235 0.0399 0.2517 QXX QXY QYY QZZ UP TO R :VZZ001: -2.31261 -0.00193 -2.32639 4.63900 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.231669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.042414.0399 1.0272 1.0271 1.0246 0.6742 1.2461 0.7312 1.2696 1.2698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0325 -6.1701 5.8424 -3.1101 0.2405 -0.3297 14.0000 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1351 0.1841 0.1315 0.2215 4.8018 0.4234 0.0399 0.2518 QXX QXY QYY QZZ UP TO R :VZZ002: -2.31569 0.00197 -2.32360 4.63929 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9184 -1.9331 5.2504 -0.6199 0.0109 -0.4207 0.0016 -0.5760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0336 0.2951 0.1577 0.2969 0.1497 0.2793 0.0126 0.2828 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20275 3.28209 3.18486 -6.38761 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538066 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9183 -1.9328 5.2504 -0.6196 0.0108 -0.4257 0.0016 -0.5771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2976 0.1576 0.2972 0.1503 0.2799 0.0126 0.2822 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18509 3.31111 3.21232 -6.39741 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537837 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9184 -1.9330 5.2502 -0.6199 0.0109 -0.4229 0.0016 -0.5732 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0336 0.2955 0.1579 0.2967 0.1498 0.2792 0.0126 0.2826 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20518 -3.28102 3.18325 -6.38843 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538103 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9183 -1.9328 5.2502 -0.6196 0.0108 -0.4255 0.0016 -0.5766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0335 0.2974 0.1578 0.2971 0.1503 0.2797 0.0126 0.2820 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18712 -3.31069 3.21038 -6.39751 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568856 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6700 -0.7111 0.1773 -0.1254 0.0031 -1.0737 0.0007 -1.4690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0274 0.2118 3.6757 0.2546 0.0110 0.3785 0.0027 0.3908 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80950 0.07768 -3.80884 7.61834 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568945 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6702 -0.7109 0.1825 -0.1227 0.0031 -1.0666 0.0007 -1.4633 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0271 0.2128 3.6706 0.2552 0.0109 0.3789 0.0027 0.3908 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82891 0.04524 -3.83709 7.66600 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568850 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6700 -0.7111 0.1777 -0.1250 0.0031 -1.0707 0.0007 -1.4611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0274 0.2106 3.6753 0.2545 0.0109 0.3783 0.0027 0.3908 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80756 -0.04703 -3.80962 7.61718 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568950 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6701 -0.7109 0.1792 -0.1247 0.0031 -1.0734 0.0007 -1.4705 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0272 0.2132 3.6740 0.2549 0.0110 0.3789 0.0027 0.3909 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82839 -0.07863 -3.83696 7.66535 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697062 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0380 0.0097 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6575 -0.8116 0.2008 -0.1847 0.0062 -1.6668 0.0018 -2.2110 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0369 0.2516 3.7503 0.2783 0.0318 0.4258 0.0080 0.3946 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13091 -8.35954 3.13040 -6.26131 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697068 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0380 0.0097 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6575 -0.8116 0.2006 -0.1850 0.0062 -1.6674 0.0018 -2.2080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0370 0.2518 3.7505 0.2785 0.0318 0.4259 0.0079 0.3947 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13070 -8.36001 3.13007 -6.26077 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 599.998706 :SUM : SUM OF EIGENVALUES = -766.014861275 :XSUM : SUM OF EIGENVALUES = -766.588484832 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1291298931 Phidc= 93.8419433415 Eimp-TrlogGimp= -42.9661970502 Tr(Sigma*G)/2-Phidc= -50.7128134484 = 17.5253893818 sum_i Sigma_oo(i)*n(i)/2= 43.3691794025 *n/2= 44.0915977857 :EORB -29.8185869322 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.943909003 0.000000000 0.000000000 23.943909003 :1S 001: 1S -5586.651360361 Ry :2S 001: 2S -975.842865008 Ry :2PP001: 2P* -934.623351034 Ry :2P 001: 2P -814.978674819 Ry :3S 001: 3S -227.562209876 Ry :3PP001: 3P* -209.124539596 Ry :3P 001: 3P -182.925101512 Ry :3DD001: 3D* -152.196871443 Ry :3D 001: 3D -146.536153831 Ry :4S 001: 4S -47.857681178 Ry :4PP001: 4P* -40.081490189 Ry :4P 001: 4P -33.885019320 Ry :4DD001: 4D* -21.153491944 Ry :4D 001: 4D -20.003338337 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.124149768 0.000000000 0.000000000 -24.124149768 :1S 002: 1S -5586.651375077 Ry :2S 002: 2S -975.842880616 Ry :2PP002: 2P* -934.623366451 Ry :2P 002: 2P -814.978690358 Ry :3S 002: 3S -227.562225799 Ry :3PP002: 3P* -209.124555557 Ry :3P 002: 3P -182.925117334 Ry :3DD002: 3D* -152.196887445 Ry :3D 002: 3D -146.536169812 Ry :4S 002: 4S -47.857692117 Ry :4PP002: 4P* -40.081501025 Ry :4P 002: 4P -33.885029319 Ry :4DD002: 4D* -21.153501713 Ry :4D 002: 4D -20.003347846 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.506881497 0.000000000 0.000000000 94.506881497 :1S 003: 1S -1169.832099244 Ry :2S 003: 2S -157.442736582 Ry :2PP003: 2P* -143.181002990 Ry :2P 003: 2P -138.152992684 Ry :3S 003: 3S -23.441583869 Ry :3PP003: 3P* -18.262805231 Ry :3P 003: 3P -17.492041754 Ry :3DD003: 3D* -8.405198296 Ry :3D 003: 3D -8.270704045 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.788946524 0.000000000 0.000000000 86.788946524 :1S 004: 1S -1169.831817784 Ry :2S 004: 2S -157.442439484 Ry :2PP004: 2P* -143.180707346 Ry :2P 004: 2P -138.152696753 Ry :3S 004: 3S -23.441284046 Ry :3PP004: 3P* -18.262505240 Ry :3P 004: 3P -17.491741588 Ry :3DD004: 3D* -8.404896985 Ry :3D 004: 3D -8.270402670 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.700869846 0.000000000 0.000000000 94.700869846 :1S 005: 1S -1169.832098633 Ry :2S 005: 2S -157.442735941 Ry :2PP005: 2P* -143.181002340 Ry :2P 005: 2P -138.152992035 Ry :3S 005: 3S -23.441583646 Ry :3PP005: 3P* -18.262805006 Ry :3P 005: 3P -17.492041540 Ry :3DD005: 3D* -8.405198056 Ry :3D 005: 3D -8.270703808 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.672068651 0.000000000 0.000000000 86.672068651 :1S 006: 1S -1169.831815739 Ry :2S 006: 2S -157.442438086 Ry :2PP006: 2P* -143.180705832 Ry :2P 006: 2P -138.152695259 Ry :3S 006: 3S -23.441283911 Ry :3PP006: 3P* -18.262505095 Ry :3P 006: 3P -17.491741476 Ry :3DD006: 3D* -8.404896839 Ry :3D 006: 3D -8.270402536 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.762039932 0.000000000 0.000000000 265.762039932 :1S 007: 1S -36.591512088 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586587824 0.000000000 0.000000000 266.586587824 :1S 008: 1S -36.591308224 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786858515 0.000000000 0.000000000 265.786858515 :1S 009: 1S -36.591526987 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570662928 0.000000000 0.000000000 266.570662928 :1S 010: 1S -36.591318610 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643977491 -180.050336851 -180.061589904 -1.804248643 :1S 011: 1S -36.638237325 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634446778 -180.055437643 -180.042992418 1.806029416 :1S 012: 1S -36.638237183 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.717233 0.000000 5496469.111449 5504166.828682 :RTO002: 2 7697.710423 0.000000 5496469.115778 5504166.826200 :RTO003: 3 163.938009 0.000000 72195.838600 72359.776608 :RTO004: 4 163.918166 0.000000 72195.839384 72359.757550 :RTO005: 5 163.937792 0.000000 72195.838583 72359.776375 :RTO006: 6 163.917893 0.000000 72195.839317 72359.757209 :RTO007: 7 15.118798 0.000000 304.084544 319.203342 :RTO008: 8 15.117673 0.000000 304.084640 319.202312 :RTO009: 9 15.118725 0.000000 304.084552 319.203277 :RTO010: 10 15.117753 0.000000 304.084636 319.202389 :RTO011: 11 14.964627 0.000000 304.065512 319.030139 :RTO012: 12 14.964614 0.000000 304.065513 319.030127 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2824240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2316567 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2316558 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376601 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378930 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376642 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379296 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688565 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689448 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688504 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689500 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970618 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970683 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.99571 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711871 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335510 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335499 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376578 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378877 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689617 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689552 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970879 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014601 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014471 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000037 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000149 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000066 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000339 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000332 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000206 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000244 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000194 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000395 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000348 :DIS : CHARGE DISTANCE ( 0.0014601 for atom 1 spin 1) 0.0002295 :BIG check (qbig,qrms,qtot) 0.487D-03 0.389D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 40 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 2.193E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 5.830E-04 % Step History 1 1.6065E-02 7.3614E-01 5.0472E-02 1.0000E+00 2 1.8986E-02 1.4522E+00 7.2555E-02 1.0000E+00 3 1.6462E-02 5.3903E-01 5.2584E-02 1.0000E+00 4 1.8778E-02 2.4383E+00 9.5231E-02 1.0000E+00 5 1.4815E-02 2.3963E-01 3.6427E-02 1.0000E+00 6 1.5796E-02 6.5741E-01 1.6425E-01 1.0000E+00 7 1.9896E-02 2.6870E+00 2.2854E-01 1.0000E+00 8 1.6163E-02 2.6870E+00 8.9286E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 32 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.494824E-05 1.538981E-04 1.778135E-04 7.201537E+00 7.201451E+00 0.000000E+00 2 1.494824E-05 -1.538981E-04 1.049067E-04 7.548725E-01 7.549780E-01 0.000000E+00 3 1.606693E-07 1.560099E-05 -4.299731E-05 3.047003E-02 3.049553E-02 0.000000E+00 4 1.606693E-07 -1.560099E-05 -6.890125E-05 7.863724E-03 7.854876E-03 0.000000E+00 5 4.486390E-06 0.000000E+00 6.016712E-07 4.435143E-03 4.432268E-03 0.000000E+00 6 2.065341E-06 0.000000E+00 5.378487E-06 4.826848E-04 4.853073E-04 0.000000E+00 7 6.304938E-07 0.000000E+00 -5.467650E-05 7.490428E-05 7.484492E-05 0.000000E+00 8 -8.424193E-07 0.000000E+00 -8.556770E-05 2.636972E-04 2.643871E-04 0.000000E+00 :INFO : / 0.910D+03 0.482D+06 :INFO : Ratio Explained 7.721E-07 Expected diagonalization 3.4841E+00 2.5000E-04 :INFO : Singular value 7.201E+00 Weight 1.000E+00 Projections 1.258E-04 -3.293E-03 :INFO : Singular value 7.550E-01 Weight 1.000E+00 Projections 9.386E-04 1.118E-03 :INFO : Singular value 3.050E-02 Weight 9.999E-01 Projections -1.658E-03 3.094E-03 :INFO : Singular value 7.855E-03 Weight 9.990E-01 Projections 5.597E-03 -4.000E-03 :INFO : Singular value 4.432E-03 Weight 9.968E-01 Projections -1.314E-03 2.269E-03 :INFO : Singular value 4.853E-04 Weight 7.903E-01 Projections 2.291E-03 2.162E-03 :INFO : Singular value 2.644E-04 Weight 5.279E-01 Projections 2.456E-03 -3.043E-04 :INFO : Singular value 7.484E-05 Weight 8.226E-02 Projections 3.448E-04 7.161E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 11.33 2.251E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 20.63 1.706E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.98 :INFO : Bounds 0.112D-01 0.200D+00 0.509D+01 0.125D-01 :DIRM : MEMORY 8/8 RESCALE 4.54 RED 3.153 PRED 0.089 NEXT 0.029 COND 8.62E-01 :INFOA : Angle MSEC to MSR1 Full 5.92 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.745E-06 |PRATT|= 7.433E-03 ANGLE= 97.6 DEGREES :DIRQ : |MSR1|= 3.042E-06 |PRATT|= 4.929E-03 ANGLE= 91.9 DEGREES :DIR : |MSR1|= 3.507E-06 |PRATT|= 8.919E-03 ANGLE= 94.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.013 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335509 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376580 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378876 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689618 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689552 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.28537130 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.787 0.000 0.000 -6.787 partial forces :FOR002: 2.ATOM 6.853 0.000 0.000 6.853 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.831 0.000 0.000 2.831 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.828 0.000 0.000 -83.828 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.807 0.000 0.000 -83.807 partial forces :FOR011: 11.ATOM 84.666 59.867 59.863 0.829 partial forces :FOR012: 12.ATOM 84.656 59.857 59.859 -0.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.787 partial forces :FCA002: 2.ATOM 0.000 0.000 6.853 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.831 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.828 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.807 partial forces :FCA011: 11.ATOM 59.867 59.863 0.829 partial forces :FCA012: 12.ATOM 59.857 59.859 -0.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.787268909 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.853290224 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.844395141 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532656504 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.831188035 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547944828 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.180871003 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828344912 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207870621 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.806661913 partial forces :FGL011: 11.ATOM 59.866568172 59.863229945 0.829246215 partial forces :FGL012: 12.ATOM 59.856685775 59.859457119 -0.826135971 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE122:122. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53402 *10**21 V / m**2 V20 TOT/SRF= 3.92658 -0.07047 V22 TOT/SRF= 0.00828 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25873 -0.00193 0.00000 -2.25851 0.00000 0.00000 -0.00193 -2.27529 0.00000 0.00000 -2.27551 0.00000 0.00000 0.00000 4.53402 0.00000 0.00000 4.53402 MAIN DIRECTIONS OF THE EFG 1.0000 0.1150 0.0000 -0.1150 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00375 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52370 *10**21 V / m**2 V20 TOT/SRF= 3.91764 -0.07050 V22 TOT/SRF= 0.00262 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25923 0.00195 0.00000 -2.25858 0.00000 0.00000 0.00195 -2.26447 0.00000 0.00000 -2.26512 0.00000 0.00000 0.00000 4.52370 0.00000 0.00000 4.52370 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3311 0.0000 0.3311 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.3 :ETA002: ASYMM. ETA = 0.00144 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00863 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21607 3.30285 0.00000 6.51030 0.00000 0.00000 3.30285 3.19882 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97069 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54375 *10**21 V / m**2 V20 TOT/SRF= -5.56355 -0.03583 V22 TOT/SRF= -0.01320 -0.00009 V22M TOT/SRF= 3.33161 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33161 0.00000 -0.11951 0.00000 0.00000 3.33161 3.22532 0.00000 0.00000 6.54375 0.00000 0.00000 0.00000 -6.42424 0.00000 0.00000 -6.42424 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50917 *10**21 V / m**2 V20 TOT/SRF= -5.55574 -0.03580 V22 TOT/SRF= 0.01137 0.00009 V22M TOT/SRF= -3.30155 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30155 0.00000 6.50917 0.00000 0.00000 -3.30155 3.19624 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41521 0.00000 0.00000 -6.41521 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01211 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20031 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22454 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24791 *10**21 V / m**2 V20 TOT/SRF= 7.14290 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12413 0.07796 0.00000 -4.20192 0.00000 0.00000 0.07796 -4.12378 0.00000 0.00000 -4.04600 0.00000 0.00000 0.00000 8.24791 0.00000 0.00000 8.24791 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29614 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14412 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19395 0.00000 0.00000 0.00000 8.29614 0.00000 0.00000 8.29614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24718 *10**21 V / m**2 V20 TOT/SRF= 7.14227 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12224 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24718 0.00000 0.00000 8.24718 MAIN DIRECTIONS OF THE EFG 1.0000 0.9720 0.0000 -0.9720 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29500 *10**21 V / m**2 V20 TOT/SRF= 7.18368 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14351 -0.07894 0.00000 -4.06845 0.00000 0.00000 -0.07894 -4.15149 0.00000 0.00000 -4.22654 0.00000 0.00000 0.00000 8.29500 0.00000 0.00000 8.29500 MAIN DIRECTIONS OF THE EFG 1.0000 0.9507 0.0000 -0.9507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75662 *10**21 V / m**2 V20 TOT/SRF= -5.94860 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32215 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43456 -9.32215 -0.07626 12.75662 0.00000 0.00000 -9.32215 3.43430 -0.11411 0.00000 -5.86959 0.00000 -0.07626 -0.11411 -6.86886 0.00000 0.00000 -6.88703 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75674 *10**21 V / m**2 V20 TOT/SRF= -5.94804 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32259 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43454 -9.32259 0.07428 12.75674 0.00000 0.00000 -9.32259 3.43367 0.11664 0.00000 -6.88651 0.00000 0.07428 0.11664 -6.86821 0.00000 0.00000 -5.87022 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0946 1.0000 -1.0000 -0.0967 0.9996 -0.0022 1.0000 0.1913 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.731362025 0.000000000 0.000000000 -30.731362025 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.977440319 0.000000000 0.000000000 30.977440319 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.664237837 0.000000000 0.000000000 -91.664237837 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.255330036 0.000000000 0.000000000 -84.255330036 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.869936825 0.000000000 0.000000000 -91.869936825 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.127136099 0.000000000 0.000000000 -84.127136099 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.943473235 0.000000000 0.000000000 -348.943473235 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.415186787 0.000000000 0.000000000 -350.415186787 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994701092 0.000000000 0.000000000 -348.994701092 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.377807105 0.000000000 0.000000000 -350.377807105 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309640690 239.916965597 239.924874350 2.633733501 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.290574062 239.912273763 239.902618841 -2.632112867 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254493E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254493E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254492E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254492E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534005E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534005E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540120E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540120E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534059E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534059E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540043E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540043E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234619E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234619E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212411E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212411E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234911E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234911E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212459E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212459E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444531E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444531E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444515E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444515E-02 :DEN : DENSITY INTEGRAL = -154607.59266315 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 139 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 155 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 155 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 175 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 161 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 173 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 168 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 193 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 186 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984503 -6.2984476 -6.2984474 -6.2984451 -6.2981493 :EIG00006: -6.2981492 -6.2981477 -6.2981477 -3.6852839 -3.6852719 :EIG00011: -3.6852702 -3.6852651 -3.6852562 -3.6852548 -3.6852378 :EIG00016: -3.6852346 -3.6851906 -3.6851879 -3.6851873 -3.6851845 :EIG00021: -3.6851766 -3.6851718 -3.6851701 -3.6851693 -3.6851271 :EIG00026: -3.6850918 -3.6850757 -3.6850740 -3.6850674 -3.6850508 :EIG00031: -3.6850501 -3.6850351 -3.6784815 -3.6784763 -3.6784732 :EIG00036: -3.6784620 -3.6784373 -3.6784289 -3.6784278 -3.6784255 :EIG00041: -3.6771362 -3.6771236 -3.6771190 -3.6771160 -3.6771142 :EIG00046: -3.6771089 -3.6771052 -3.6771032 -3.6771019 -3.6771003 :EIG00051: -3.6770966 -3.6770949 -3.6770878 -3.6770819 -3.6770790 :EIG00056: -3.6770777 -3.6681558 -3.6681549 -3.6681528 -3.6681458 :EIG00061: -3.6681434 -3.6681302 -3.6681111 -3.6680899 -3.1244009 :EIG00066: -3.1243972 -3.1243963 -3.1243909 -3.1243759 -3.1243714 :EIG00071: -3.1243653 -3.1243593 -3.1230672 -3.1230651 -3.1230373 :EIG00076: -3.1230362 -3.1230263 -3.1230192 -3.1230191 -3.1230086 :EIG00081: -3.1184704 -3.1184435 -3.1184373 -3.1184039 -3.1183795 :EIG00086: -3.1183793 -3.1183617 -3.1183616 -1.9415852 -1.9413332 :EIG00091: -1.9409163 -1.9405482 -1.9377505 -1.9373918 -1.9370282 :EIG00096: -1.9369008 -1.9367812 -1.9367677 -1.9367078 -1.9365774 :EIG00101: -1.9358711 -1.9358680 -1.9358651 -1.9358636 -0.8931893 :EIG00106: -0.8923898 -0.8912754 -0.8905040 -0.8340964 -0.8340927 :EIG00111: -0.8339981 -0.8339952 -0.8016290 -0.8015885 -0.8015694 :EIG00116: -0.8014600 -0.8005856 -0.8005692 -0.8004664 -0.8004643 :EIG00121: -0.7471480 -0.7459531 -0.7415850 -0.7413388 -0.7413314 :EIG00126: -0.7392426 -0.7392414 -0.7339970 -0.7250811 -0.7229408 :EIG00131: -0.7229386 -0.7220327 -0.7205072 -0.7205061 -0.7196706 :EIG00136: -0.7195527 -0.6442096 -0.6442082 -0.6416858 -0.6416663 :EIG00141: -0.6372526 -0.6372149 -0.6322345 -0.6322200 -0.6277975 :EIG00146: -0.6277926 -0.6258210 -0.6258197 -0.6236674 -0.6236539 :EIG00151: -0.6223644 -0.6223206 -0.6200615 -0.6199439 -0.6176856 :EIG00156: -0.6174911 -0.6144553 -0.6142015 -0.6141059 -0.6119080 :EIG00161: -0.6090623 -0.6078729 -0.6042425 -0.6023625 -0.6017109 :EIG00166: -0.6014037 -0.6013436 -0.6011110 -0.6002946 -0.5980827 :EIG00171: -0.5979857 -0.5969842 -0.5964678 -0.5960796 -0.5960586 :EIG00176: -0.5947876 -0.5920156 -0.5919827 -0.5896717 -0.5896259 :EIG00181: -0.5799876 -0.5748088 -0.5740363 -0.5731636 -0.0333178 :EIG00186: -0.0333097 -0.0333084 -0.0332819 -0.0286489 -0.0286364 :EIG00191: -0.0286276 -0.0286228 0.0583947 0.0584017 0.0597146 :EIG00196: 0.0597150 0.1404236 0.1404429 0.1413007 0.1413648 :EIG00201: 0.1431648 0.1432196 0.1442013 0.1442119 0.1613221 :EIG00206: 0.1617591 0.1638462 0.1663406 0.1693382 0.1693398 :EIG00211: 0.1726997 0.1727001 0.1871952 0.1873956 0.1879494 :EIG00216: 0.1885497 0.1917639 0.1921146 0.1926129 0.1929905 :EIG00221: 0.2249204 0.2340681 0.2448106 0.2496248 0.2687171 :EIG00226: 0.2687947 0.2692715 0.2693064 0.2697299 0.2701785 :EIG00231: 0.2706980 0.2724184 0.3100158 0.3103161 0.3173821 :EIG00236: 0.3184653 0.3318086 0.3318607 0.3333536 0.3341429 :EIG00241: 0.3355970 0.3356912 0.3365066 0.3378079 0.3378871 :EIG00246: 0.3385359 0.3394144 0.3436092 0.3445681 0.3461155 :EIG00251: 0.3468747 0.3474537 0.3539491 0.3600963 0.3602224 :EIG00256: 0.3630717 0.3643175 0.3685906 0.3718428 0.3723163 :EIG00261: 0.3734608 0.3756355 0.3794727 0.3814639 0.3816040 :EIG00266: 0.3844518 0.3861476 0.3906827 0.3927515 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977653 0.3989681 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021461 0.4027114 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148154 0.4812160 :EIG00286: 0.4812510 0.4874231 0.4876067 0.4960373 0.4962349 :EIG00291: 0.5010856 0.5012833 0.5017579 0.5017733 0.5021707 :EIG00296: 0.5022391 0.5774044 0.5776978 0.5780610 0.5784521 :EIG00301: 0.5792993 0.5801938 0.5803609 0.5805399 0.6606167 :EIG00306: 0.6606312 0.6614188 0.6615493 0.6855951 0.6904270 :EIG00311: 0.6931760 0.6933419 0.7647657 0.7679551 0.7720283 :EIG00316: 0.7778172 0.7834833 0.7836826 0.7874650 0.7901613 :EIG00321: 0.7908741 0.7971460 0.8000698 0.8155267 0.8407455 :EIG00326: 0.8407791 0.8561707 0.8562332 0.8808895 0.8809623 :EIG00331: 0.8843809 0.8969179 0.9019296 0.9027055 0.9042115 :EIG00336: 0.9127611 0.9202482 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674197 0.9675806 0.9675956 0.9677936 0.9693749 :EIG00346: 0.9695704 0.9700411 0.9705063 0.9852646 1.0017437 :EIG00351: 1.0031767 1.0046684 1.0060745 1.0065271 1.0159638 :EIG00356: 1.0165667 1.0170456 1.0170710 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275847 1.0306409 1.0321958 :EIG00366: 1.0398945 1.0470372 1.0534114 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921089 1.1004725 1.1099163 :EIG00376: 1.1156497 1.1237266 1.1249737 1.1419225 1.1463123 :EIG00381: 1.1463731 1.1486980 1.1494053 1.1519415 1.1596141 :EIG00386: 1.1716781 1.1722440 1.1742392 1.1750683 1.1755548 :EIG00391: 1.1766490 1.1769401 1.1776101 1.1785901 1.1788259 :EIG00396: 1.1806077 1.1892181 1.1894065 1.1900299 1.1929701 :EIG00401: 1.1930104 1.1933959 1.1937951 1.1946783 1.2014058 :EIG00406: 1.2080555 1.2136308 1.2160304 1.2441306 1.2448545 :EIG00411: 1.2769015 1.2790450 1.2817687 1.2853729 1.2874004 :EIG00416: 1.2956481 1.2985680 1.3107006 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385177 1.3407836 1.3417332 1.3446651 :EIG00426: 1.3592800 1.3603444 1.3905414 1.4081765 1.4082322 :EIG00431: 1.4083398 1.4083446 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432729 1.4617344 1.4654173 1.4661013 1.4715767 :EIG00441: 1.4720390 1.4734899 1.4875441 1.4931530 1.4951300 :EIG00446: 1.4979935 1.4997815 1.5147349 1.5293017 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583235 1.5607391 1.5622447 :EIG00456: 1.5630291 1.5632115 1.5677022 1.5692605 1.5699749 :EIG00461: 1.5726791 1.5732940 1.5751040 1.5752088 1.5948406 :EIG00466: 1.5969393 1.6148307 1.6198064 1.6238501 1.6362286 :EIG00471: 1.6505705 1.6509101 1.6606215 1.6711897 1.6771350 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133804 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515392 1.8568161 1.8579726 1.8690394 1.8794947 :EIG00501: 1.8950681 1.9016389 1.9023794 1.9076950 1.9112165 :EIG00506: 1.9114465 1.9257788 1.9407358 1.9440972 1.9470048 :EIG00511: 1.9487439 1.9499829 1.9606619 1.9617349 1.9725518 :EIG00516: 1.9787574 1.9801227 1.9824906 1.9866892 1.9964405 :EIG00521: 2.0051105 2.0113795 2.0120326 2.0122302 2.0187625 :EIG00526: 2.0189829 2.0231433 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589163 :EIG00541: 2.0606334 2.0697570 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868184 2.0899038 2.0931706 2.0973733 2.0993029 :EIG00551: 2.1021390 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164074 2.1165690 2.1265012 :EIG00561: 2.1276941 2.1292693 2.1299265 2.1414368 2.1426959 :EIG00566: 2.1448557 2.1486836 2.1554529 2.1646422 2.1708493 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056453 :EIG00576: 2.2271994 2.2536514 2.2556466 2.2621883 2.2649455 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981218 :EIG00591: 2.2982659 2.3056891 2.3073657 2.3120467 2.3130775 :EIG00596: 2.3167563 2.3172439 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431152 2.3484460 2.3493511 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592365 2.3614929 2.3617297 2.3631053 :EIG00611: 2.3684987 2.3732381 2.3798245 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996198 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066482 2.4125240 2.4135098 2.4152636 2.4171930 :EIG00626: 2.4186599 2.4233362 2.4234353 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642555 2.4729477 2.4754662 :EIG00641: 2.4770097 2.4796628 2.4816430 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984503 -6.2984503 -6.2984476 -6.2984476 -6.2984474 -6.2984474 -6.2984451 -6.2984451 -6.2981493 -6.2981493 -6.2981492 -6.2981492 -6.2981477 -6.2981477 -6.2981477 -6.2981477 -3.8134848 -3.8134848 -3.8134589 -3.8134589 -3.8134465 -3.8134465 -3.8134198 -3.8134198 -3.8134193 -3.8134193 -3.8134089 -3.8134089 -3.8134065 -3.8134065 -3.8134021 -3.8134021 -3.8133135 -3.8133135 -3.8133083 -3.8133083 -3.8132987 -3.8132987 -3.8132911 -3.8132911 -3.8132388 -3.8132388 -3.8132334 -3.8132334 -3.8132326 -3.8132325 -3.8132318 -3.8132317 -3.8044780 -3.8044780 -3.8044649 -3.8044649 -3.8044593 -3.8044593 -3.8044537 -3.8044537 -3.8044509 -3.8044509 -3.8044481 -3.8044481 -3.8044456 -3.8044456 -3.8044306 -3.8044306 -3.7062434 -3.7062433 -3.7060853 -3.7060852 -3.7059639 -3.7059639 -3.7059413 -3.7059412 -3.7052203 -3.7052203 -3.7050977 -3.7050977 -3.7050959 -3.7050959 -3.7049327 -3.7049326 -3.5868089 -3.5868089 -3.5867879 -3.5867879 -3.5867731 -3.5867731 -3.5867532 -3.5867531 -3.5867219 -3.5867219 -3.5867119 -3.5867119 -3.5867094 -3.5867094 -3.5867063 -3.5867063 -3.5827078 -3.5827078 -3.5826932 -3.5826932 -3.5826905 -3.5826905 -3.5826583 -3.5826583 -3.5826435 -3.5826435 -3.5826355 -3.5826355 -3.5826342 -3.5826342 -3.5826326 -3.5826326 -3.5815435 -3.5815435 -3.5815350 -3.5815350 -3.5815243 -3.5815243 -3.5815225 -3.5815225 -3.5815003 -3.5815003 -3.5814884 -3.5814884 -3.5814863 -3.5814863 -3.5814808 -3.5814808 -3.5739768 -3.5739768 -3.5739645 -3.5739645 -3.5739604 -3.5739604 -3.5739561 -3.5739561 -3.5739521 -3.5739521 -3.5739491 -3.5739491 -3.5739431 -3.5739431 -3.5739219 -3.5739219 -2.8440776 -2.8440776 -2.8440214 -2.8440214 -2.8439894 -2.8439894 -2.8439300 -2.8439300 -2.8414986 -2.8414986 -2.8414564 -2.8414564 -2.8414474 -2.8414474 -2.8414362 -2.8414362 -2.8387108 -2.8387108 -2.8386503 -2.8386503 -2.8386156 -2.8386156 -2.8386023 -2.8386023 -2.8383623 -2.8383623 -2.8383515 -2.8383515 -2.8383184 -2.8383184 -2.8383043 -2.8383042 -1.9415850 -1.9415850 -1.9413319 -1.9413319 -1.9409131 -1.9409131 -1.9405430 -1.9405430 -1.9377500 -1.9377500 -1.9373897 -1.9373897 -1.9370254 -1.9370254 -1.9368992 -1.9368992 -1.9367811 -1.9367811 -1.9367675 -1.9367675 -1.9367067 -1.9367067 -1.9365743 -1.9365743 -1.9358711 -1.9358711 -1.9358680 -1.9358680 -1.9358651 -1.9358651 -1.9358636 -1.9358636 -0.8936235 -0.8936235 -0.8928251 -0.8928251 -0.8917161 -0.8917161 -0.8909515 -0.8909515 -0.8347699 -0.8347699 -0.8347669 -0.8347669 -0.8346667 -0.8346667 -0.8346652 -0.8346652 -0.8044206 -0.8044206 -0.8044052 -0.8044052 -0.8043637 -0.8043637 -0.8043215 -0.8043215 -0.7981011 -0.7981011 -0.7980706 -0.7980706 -0.7980568 -0.7980568 -0.7980434 -0.7980434 -0.7487167 -0.7487167 -0.7477085 -0.7477085 -0.7434978 -0.7434978 -0.7423186 -0.7423186 -0.7423120 -0.7423120 -0.7403299 -0.7403299 -0.7403118 -0.7403118 -0.7360580 -0.7360580 -0.7259951 -0.7259951 -0.7245927 -0.7245927 -0.7245802 -0.7245802 -0.7238141 -0.7238141 -0.7225077 -0.7225077 -0.7224668 -0.7224668 -0.7207740 -0.7207740 -0.7205636 -0.7205635 -0.6760846 -0.6760846 -0.6760800 -0.6760800 -0.6743450 -0.6743450 -0.6742916 -0.6742916 -0.6640004 -0.6640004 -0.6636390 -0.6636390 -0.6628789 -0.6628789 -0.6615413 -0.6615413 -0.6594314 -0.6594314 -0.6589922 -0.6589922 -0.6573401 -0.6573401 -0.6569182 -0.6569182 -0.6552321 -0.6552321 -0.6551348 -0.6551348 -0.6546179 -0.6546179 -0.6544657 -0.6544657 -0.6110510 -0.6110510 -0.6110476 -0.6110476 -0.6109159 -0.6109159 -0.6109135 -0.6109135 -0.5946727 -0.5946727 -0.5945423 -0.5945423 -0.5940234 -0.5940234 -0.5936222 -0.5936222 -0.5924819 -0.5924819 -0.5917520 -0.5917520 -0.5916119 -0.5916119 -0.5902598 -0.5902598 -0.5852587 -0.5852587 -0.5847229 -0.5847229 -0.5845040 -0.5845040 -0.5835802 -0.5835802 -0.5823641 -0.5823641 -0.5814365 -0.5814365 -0.5796352 -0.5796352 -0.5786337 -0.5786337 -0.5779996 -0.5779996 -0.5774485 -0.5774484 -0.5759078 -0.5759078 -0.5751558 -0.5751558 -0.5725183 -0.5725183 -0.5724426 -0.5724426 -0.5716960 -0.5716960 -0.5715996 -0.5715996 -0.5646737 -0.5646737 -0.5593533 -0.5593532 -0.5573899 -0.5573899 -0.5572760 -0.5572760 -0.0346080 -0.0346080 -0.0345990 -0.0345990 -0.0345987 -0.0345987 -0.0345761 -0.0345761 -0.0313207 -0.0313207 -0.0313103 -0.0313103 -0.0312995 -0.0312995 -0.0312984 -0.0312984 0.0589388 0.0589388 0.0589465 0.0589465 0.0603133 0.0603133 0.0603149 0.0603149 0.1326888 0.1326888 0.1326902 0.1326902 0.1329548 0.1329548 0.1329725 0.1329725 0.1462094 0.1462094 0.1462687 0.1462687 0.1464303 0.1464303 0.1464862 0.1464862 0.1579816 0.1579816 0.1583017 0.1583018 0.1600744 0.1600744 0.1621915 0.1621915 0.1725499 0.1725499 0.1727969 0.1727970 0.1734246 0.1734246 0.1739066 0.1739066 0.1748352 0.1748352 0.1755214 0.1755214 0.1757938 0.1757938 0.1758270 0.1758270 0.2055877 0.2055877 0.2059063 0.2059063 0.2064638 0.2064638 0.2069565 0.2069565 0.2285068 0.2285068 0.2366059 0.2366060 0.2455104 0.2455104 0.2490468 0.2490468 0.2603232 0.2603232 0.2607638 0.2607638 0.2628701 0.2628701 0.2650150 0.2650151 0.2730972 0.2730972 0.2733868 0.2733868 0.2740541 0.2740541 0.2743263 0.2743263 0.3098325 0.3098325 0.3101643 0.3101643 0.3169314 0.3169314 0.3180869 0.3180869 0.3312842 0.3312842 0.3317386 0.3317386 0.3333528 0.3333528 0.3338521 0.3338521 0.3338768 0.3338768 0.3344284 0.3344284 0.3357329 0.3357329 0.3369839 0.3369839 0.3387962 0.3387962 0.3394516 0.3394516 0.3401324 0.3401324 0.3442264 0.3442264 0.3447736 0.3447736 0.3455755 0.3455755 0.3465363 0.3465363 0.3474713 0.3474713 0.3542180 0.3542180 0.3583262 0.3583262 0.3586581 0.3586581 0.3615499 0.3615499 0.3626491 0.3626491 0.3691027 0.3691027 0.3719809 0.3719810 0.3723805 0.3723805 0.3734398 0.3734398 0.3756756 0.3756756 0.3779393 0.3779393 0.3799326 0.3799326 0.3807496 0.3807496 0.3842411 0.3842411 0.3846909 0.3846909 0.3906130 0.3906130 0.3920694 0.3920694 0.3925356 0.3925356 0.3946973 0.3946973 0.3949705 0.3949705 0.3969574 0.3969575 0.3970361 0.3970361 0.3989515 0.3989515 0.3999150 0.3999150 0.4001410 0.4001410 0.4009936 0.4009936 0.4021318 0.4021318 0.4037346 0.4037346 0.4081584 0.4081584 0.4083345 0.4083345 0.4147610 0.4147610 0.4148740 0.4148740 0.4707132 0.4707132 0.4771141 0.4771141 0.4848045 0.4848045 0.4885536 0.4885536 0.4903322 0.4903322 0.4939254 0.4939254 0.4985186 0.4985186 0.5006992 0.5006992 0.5085502 0.5085502 0.5094164 0.5094164 0.5125416 0.5125416 0.5159836 0.5159836 0.5613771 0.5613771 0.5619973 0.5619973 0.5625906 0.5625906 0.5627812 0.5627812 0.5922725 0.5922725 0.5929349 0.5929349 0.5934604 0.5934604 0.5935268 0.5935268 0.6645355 0.6645355 0.6645810 0.6645810 0.6653182 0.6653182 0.6653394 0.6653394 0.6900480 0.6900480 0.6951938 0.6951938 0.6982258 0.6982258 0.6985271 0.6985271 0.7647695 0.7647695 0.7683228 0.7683228 0.7720467 0.7720467 0.7779816 0.7779816 0.7839760 0.7839760 0.7864770 0.7864770 0.7918226 0.7918226 0.7945418 0.7945418 0.7949968 0.7949968 0.7972056 0.7972056 0.8014902 0.8014902 0.8155717 0.8155717 0.8408031 0.8408031 0.8408534 0.8408534 0.8563041 0.8563041 0.8563809 0.8563809 0.8810611 0.8810611 0.8811530 0.8811530 0.8843719 0.8843719 0.8968501 0.8968501 0.9021298 0.9021298 0.9029173 0.9029173 0.9042187 0.9042187 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583026 0.9583026 0.9673982 0.9673982 0.9675712 0.9675713 0.9676330 0.9676330 0.9677840 0.9677840 0.9732406 0.9732406 0.9734710 0.9734710 0.9739561 0.9739561 0.9744123 0.9744123 0.9852826 0.9852826 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059156 1.0059156 1.0064991 1.0064991 1.0159053 1.0159053 1.0160256 1.0160256 1.0173408 1.0173408 1.0182417 1.0182417 1.0221744 1.0221744 1.0223473 1.0223473 1.0225882 1.0225882 1.0226540 1.0226540 1.0277265 1.0277265 1.0307242 1.0307242 1.0324191 1.0324191 1.0401028 1.0401028 1.0473284 1.0473284 1.0535709 1.0535709 1.0563148 1.0563148 1.0564881 1.0564882 1.0772435 1.0772435 1.0779071 1.0779071 1.0921001 1.0921001 1.1004645 1.1004645 1.1098839 1.1098839 1.1155694 1.1155694 1.1228952 1.1228952 1.1257714 1.1257714 1.1420462 1.1420462 1.1461005 1.1461005 1.1462477 1.1462477 1.1488800 1.1488800 1.1496309 1.1496309 1.1523897 1.1523897 1.1598410 1.1598410 1.1717191 1.1717191 1.1722187 1.1722187 1.1742975 1.1742975 1.1747569 1.1747569 1.1757905 1.1757905 1.1768096 1.1768096 1.1768476 1.1768476 1.1777533 1.1777533 1.1787445 1.1787445 1.1789253 1.1789253 1.1806573 1.1806573 1.1890449 1.1890449 1.1893710 1.1893710 1.1900390 1.1900390 1.1927854 1.1927854 1.1931392 1.1931392 1.1934373 1.1934373 1.1938564 1.1938564 1.1948872 1.1948872 1.2014063 1.2014063 1.2083371 1.2083371 1.2134920 1.2134920 1.2163823 1.2163823 1.2440762 1.2440762 1.2449894 1.2449894 1.2768953 1.2768953 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107148 1.3107148 1.3244635 1.3244635 1.3273760 1.3273760 1.3351803 1.3351803 1.3384870 1.3384870 1.3408079 1.3408079 1.3417540 1.3417540 1.3446840 1.3446840 1.3592591 1.3592591 1.3603446 1.3603446 1.3905577 1.3905577 1.4082211 1.4082211 1.4082341 1.4082341 1.4083777 1.4083777 1.4083947 1.4083947 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603813 1.4603813 1.4656071 1.4656071 1.4665592 1.4665592 1.4699827 1.4699827 1.4713430 1.4713430 1.4721222 1.4721222 1.4825743 1.4825743 1.4877694 1.4877694 1.4938591 1.4938591 1.4948271 1.4948271 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.230888 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.041614.0399 1.0272 1.0271 1.0246 0.6741 1.2458 0.7311 1.2694 1.2696 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0307 -6.1756 5.8417 -3.1104 0.2279 -0.3462 13.9998 -3.6778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1369 0.1879 0.1322 0.2158 4.8136 0.4228 0.0401 0.2541 QXX QXY QYY QZZ UP TO R :VZZ001: -2.30602 -0.00191 -2.31972 4.62574 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.230886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.041614.0399 1.0272 1.0271 1.0246 0.6741 1.2458 0.7311 1.2694 1.2696 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0309 -6.1751 5.8415 -3.1105 0.2277 -0.3466 13.9997 -3.6778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1368 0.1872 0.1323 0.2162 4.8139 0.4227 0.0401 0.2542 QXX QXY QYY QZZ UP TO R :VZZ002: -2.30906 0.00195 -2.31694 4.62600 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537829 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9185 -1.9329 5.2505 -0.6199 0.0112 -0.4105 0.0017 -0.5675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.2966 0.1575 0.2971 0.1494 0.2804 0.0126 0.2828 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20259 3.28271 3.18475 -6.38734 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538062 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9184 -1.9327 5.2506 -0.6195 0.0113 -0.4092 0.0017 -0.5652 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0334 0.2986 0.1575 0.2967 0.1498 0.2802 0.0126 0.2819 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18501 3.31170 3.21216 -6.39717 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537833 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9185 -1.9330 5.2504 -0.6199 0.0112 -0.4130 0.0017 -0.5678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0335 0.2967 0.1576 0.2965 0.1495 0.2806 0.0126 0.2829 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20501 -3.28164 3.18315 -6.38816 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538100 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9184 -1.9327 5.2505 -0.6196 0.0112 -0.4111 0.0017 -0.5651 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0334 0.2985 0.1576 0.2967 0.1499 0.2804 0.0126 0.2821 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18704 -3.31127 3.21023 -6.39727 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568861 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6697 -0.7113 0.2016 -0.1135 0.0031 -1.0815 0.0007 -1.4773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0277 0.2164 3.6514 0.2560 0.0110 0.3804 0.0027 0.3924 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80986 0.07770 -3.80919 7.61904 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568948 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6697 -0.7111 0.2042 -0.1128 0.0031 -1.0822 0.0007 -1.4745 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0276 0.2146 3.6490 0.2563 0.0110 0.3800 0.0027 0.3922 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82923 0.04524 -3.83739 7.66662 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568855 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6697 -0.7113 0.1977 -0.1155 0.0031 -1.0835 0.0007 -1.4788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0277 0.2151 3.6553 0.2560 0.0110 0.3798 0.0027 0.3919 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80791 -0.04704 -3.80997 7.61787 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568955 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8531 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6696 -0.7111 0.2043 -0.1126 0.0031 -1.0835 0.0007 -1.4727 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0277 0.2166 3.6488 0.2565 0.0110 0.3805 0.0027 0.3927 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82870 -0.07865 -3.83727 7.66597 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697154 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9512 0.0380 0.0097 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6574 -0.8116 0.1847 -0.1984 0.0062 -1.6719 0.0018 -2.2448 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0371 0.2557 3.7664 0.2768 0.0318 0.4246 0.0080 0.3932 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13249 -8.36087 3.13199 -6.26449 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697160 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9512 0.0380 0.0097 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6573 -0.8116 0.1835 -0.1998 0.0062 -1.6732 0.0018 -2.2461 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0371 0.2562 3.7677 0.2770 0.0318 0.4246 0.0080 0.3931 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13228 -8.36134 3.13166 -6.26394 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 599.991430 :SUM : SUM OF EIGENVALUES = -766.017279210 :XSUM : SUM OF EIGENVALUES = -766.599416980 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1274563898 Phidc= 93.839241832 Eimp-TrlogGimp= -42.9443618238 Tr(Sigma*G)/2-Phidc= -50.7117854422 = 17.5251589697 sum_i Sigma_oo(i)*n(i)/2= 43.3674659286 *n/2= 44.0897488123 :EORB -29.8179824756 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.943917547 0.000000000 0.000000000 23.943917547 :1S 001: 1S -5586.651361464 Ry :2S 001: 2S -975.842866039 Ry :2PP001: 2P* -934.623352082 Ry :2P 001: 2P -814.978675855 Ry :3S 001: 3S -227.562210744 Ry :3PP001: 3P* -209.124540478 Ry :3P 001: 3P -182.925102373 Ry :3DD001: 3D* -152.196872338 Ry :3D 001: 3D -146.536154719 Ry :4S 001: 4S -47.857681747 Ry :4PP001: 4P* -40.081490755 Ry :4P 001: 4P -33.885019852 Ry :4DD001: 4D* -21.153492470 Ry :4D 001: 4D -20.003338853 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.124173215 0.000000000 0.000000000 -24.124173215 :1S 002: 1S -5586.651375861 Ry :2S 002: 2S -975.842881331 Ry :2PP002: 2P* -934.623367182 Ry :2P 002: 2P -814.978691079 Ry :3S 002: 3S -227.562226378 Ry :3PP002: 3P* -209.124556147 Ry :3P 002: 3P -182.925117908 Ry :3DD002: 3D* -152.196888045 Ry :3D 002: 3D -146.536170407 Ry :4S 002: 4S -47.857692491 Ry :4PP002: 4P* -40.081501398 Ry :4P 002: 4P -33.885029671 Ry :4DD002: 4D* -21.153502061 Ry :4D 002: 4D -20.003348188 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.508578257 0.000000000 0.000000000 94.508578257 :1S 003: 1S -1169.832099228 Ry :2S 003: 2S -157.442736555 Ry :2PP003: 2P* -143.181002965 Ry :2P 003: 2P -138.152992658 Ry :3S 003: 3S -23.441583826 Ry :3PP003: 3P* -18.262805188 Ry :3P 003: 3P -17.492041711 Ry :3DD003: 3D* -8.405198253 Ry :3D 003: 3D -8.270704002 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.788265744 0.000000000 0.000000000 86.788265744 :1S 004: 1S -1169.831817591 Ry :2S 004: 2S -157.442439309 Ry :2PP004: 2P* -143.180707168 Ry :2P 004: 2P -138.152696576 Ry :3S 004: 3S -23.441283919 Ry :3PP004: 3P* -18.262505112 Ry :3P 004: 3P -17.491741462 Ry :3DD004: 3D* -8.404896857 Ry :3D 004: 3D -8.270402542 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.701151425 0.000000000 0.000000000 94.701151425 :1S 005: 1S -1169.832098527 Ry :2S 005: 2S -157.442735837 Ry :2PP005: 2P* -143.181002235 Ry :2P 005: 2P -138.152991931 Ry :3S 005: 3S -23.441583538 Ry :3PP005: 3P* -18.262804898 Ry :3P 005: 3P -17.492041433 Ry :3DD005: 3D* -8.405197949 Ry :3D 005: 3D -8.270703701 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.674794957 0.000000000 0.000000000 86.674794957 :1S 006: 1S -1169.831815804 Ry :2S 006: 2S -157.442438147 Ry :2PP006: 2P* -143.180705893 Ry :2P 006: 2P -138.152695319 Ry :3S 006: 3S -23.441283975 Ry :3PP006: 3P* -18.262505159 Ry :3P 006: 3P -17.491741541 Ry :3DD006: 3D* -8.404896903 Ry :3D 006: 3D -8.270402600 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.762341648 0.000000000 0.000000000 265.762341648 :1S 007: 1S -36.591512178 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586594384 0.000000000 0.000000000 266.586594384 :1S 008: 1S -36.591307983 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786854135 0.000000000 0.000000000 265.786854135 :1S 009: 1S -36.591526919 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570923994 0.000000000 0.000000000 266.570923994 :1S 010: 1S -36.591318803 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.644050139 -180.050473129 -180.061555930 -1.804293071 :1S 011: 1S -36.638237597 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634551645 -180.055425007 -180.043153271 1.806039177 :1S 012: 1S -36.638237308 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.714105 0.000000 5496469.111821 5504166.825926 :RTO002: 2 7697.707417 0.000000 5496469.116048 5504166.823465 :RTO003: 3 163.938078 0.000000 72195.838601 72359.776678 :RTO004: 4 163.918252 0.000000 72195.839382 72359.757634 :RTO005: 5 163.937857 0.000000 72195.838583 72359.776440 :RTO006: 6 163.917978 0.000000 72195.839317 72359.757295 :RTO007: 7 15.118786 0.000000 304.084544 319.203330 :RTO008: 8 15.117658 0.000000 304.084640 319.202298 :RTO009: 9 15.118713 0.000000 304.084552 319.203264 :RTO010: 10 15.117748 0.000000 304.084637 319.202384 :RTO011: 11 14.964607 0.000000 304.065512 319.030119 :RTO012: 12 14.964589 0.000000 304.065513 319.030102 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2799257 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2308740 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2308727 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376562 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378887 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376603 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379273 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688614 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689483 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688552 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689549 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971542 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971599 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.98843 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335509 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376580 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378876 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689618 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688719 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689552 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020192 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000147 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000058 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000346 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000278 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000169 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000195 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000159 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000743 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000790 :DIS : CHARGE DISTANCE ( 0.0020315 for atom 1 spin 1) 0.0003211 :BIG check (qbig,qrms,qtot) 0.677D-03 0.542D-03 0.321D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 41 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 3.031E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 8.207E-04 % Step History 1 1.8986E-02 1.4522E+00 7.2555E-02 1.0000E+00 2 1.6462E-02 5.3903E-01 5.2584E-02 1.0000E+00 3 1.8778E-02 2.4383E+00 9.5231E-02 1.0000E+00 4 1.4815E-02 2.3963E-01 3.6427E-02 1.0000E+00 5 1.5796E-02 6.5741E-01 1.6425E-01 1.0000E+00 6 1.9896E-02 2.6870E+00 2.2854E-01 1.0000E+00 7 1.6163E-02 3.1527E+00 8.9286E-02 1.0000E+00 8 1.2500E-02 3.1527E+00 2.9449E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 33 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 7.948979E-05 0.000000E+00 7.727857E-05 7.808741E+00 7.808862E+00 0.000000E+00 2 4.106595E-05 0.000000E+00 -5.355097E-06 1.579975E-01 1.580145E-01 0.000000E+00 3 3.357550E-05 0.000000E+00 -2.714901E-05 2.940370E-02 2.941333E-02 0.000000E+00 4 -5.870301E-06 0.000000E+00 3.473305E-05 2.994124E-03 2.995031E-03 0.000000E+00 5 -4.091763E-09 4.771920E-07 2.915102E-05 5.698038E-04 5.700855E-04 0.000000E+00 6 -4.091763E-09 -4.771920E-07 -1.465347E-05 1.939983E-04 1.943942E-04 0.000000E+00 7 1.214837E-06 0.000000E+00 -2.185631E-05 3.067469E-05 3.113087E-05 0.000000E+00 8 5.579643E-07 0.000000E+00 7.787680E-05 6.965736E-05 6.933734E-05 0.000000E+00 :INFO : / 0.144D+04 0.982D+05 :INFO : Ratio Explained 8.334E-07 Expected diagonalization 1.7383E+00 2.5000E-04 :INFO : Singular value 7.809E+00 Weight 1.000E+00 Projections 2.945E-04 -4.273E-03 :INFO : Singular value 1.580E-01 Weight 1.000E+00 Projections -5.965E-04 -3.451E-03 :INFO : Singular value 2.941E-02 Weight 9.999E-01 Projections 5.012E-03 1.677E-03 :INFO : Singular value 2.995E-03 Weight 9.931E-01 Projections -3.328E-03 3.431E-03 :INFO : Singular value 5.701E-04 Weight 8.387E-01 Projections 3.770E-03 4.744E-03 :INFO : Singular value 1.944E-04 Weight 3.768E-01 Projections 3.013E-03 -1.338E-03 :INFO : Singular value 6.935E-05 Weight 7.144E-02 Projections 9.531E-04 3.631E-04 :INFO : Singular value 3.113E-05 Weight 1.527E-02 Projections 2.901E-03 -2.560E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 13.07 2.255E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 163.86 1.478E+02 :INFOA : Angle MSEC to MSR1 Cauchy -0.93 :INFO : Bounds 0.879D-02 0.200D+00 0.675D+01 0.125D-01 :DIRM : MEMORY 8/8 RESCALE 4.34 RED 1.390 PRED 0.029 NEXT 0.022 COND 9.69E-01 :INFOA : Angle MSEC to MSR1 Full 11.71 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.497E-07 |PRATT|= 9.826E-03 ANGLE= 100.5 DEGREES :DIRQ : |MSR1|= 1.188E-06 |PRATT|= 6.939E-03 ANGLE= 81.3 DEGREES :DIR : |MSR1|= 1.354E-06 |PRATT|= 1.203E-02 ANGLE= 89.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.013 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711856 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335509 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376579 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378876 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689618 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689552 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.28711036 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.787 0.000 0.000 -6.787 partial forces :FOR002: 2.ATOM 6.853 0.000 0.000 6.853 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.831 0.000 0.000 2.831 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.807 0.000 0.000 -83.807 partial forces :FOR011: 11.ATOM 84.666 59.866 59.863 0.829 partial forces :FOR012: 12.ATOM 84.656 59.857 59.859 -0.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.787 partial forces :FCA002: 2.ATOM 0.000 0.000 6.853 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.831 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.807 partial forces :FCA011: 11.ATOM 59.866 59.863 0.829 partial forces :FCA012: 12.ATOM 59.857 59.859 -0.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.787444478 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.853267104 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.844340420 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532935708 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.831214600 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547658858 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181131587 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828592403 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207846957 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.806883111 partial forces :FGL011: 11.ATOM 59.866492468 59.863318420 0.829440430 partial forces :FGL012: 12.ATOM 59.856848756 59.859465570 -0.826073690 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE123:123. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53404 *10**21 V / m**2 V20 TOT/SRF= 3.92659 -0.07047 V22 TOT/SRF= 0.00829 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25873 -0.00193 0.00000 -2.25851 0.00000 0.00000 -0.00193 -2.27531 0.00000 0.00000 -2.27553 0.00000 0.00000 0.00000 4.53404 0.00000 0.00000 4.53404 MAIN DIRECTIONS OF THE EFG 1.0000 0.1149 0.0000 -0.1149 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00375 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52366 *10**21 V / m**2 V20 TOT/SRF= 3.91761 -0.07050 V22 TOT/SRF= 0.00262 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25922 0.00195 0.00000 -2.25857 0.00000 0.00000 0.00195 -2.26445 0.00000 0.00000 -2.26509 0.00000 0.00000 0.00000 4.52366 0.00000 0.00000 4.52366 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3317 0.0000 0.3317 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.3 :ETA002: ASYMM. ETA = 0.00144 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00862 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21606 3.30285 0.00000 6.51031 0.00000 0.00000 3.30285 3.19882 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97069 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54375 *10**21 V / m**2 V20 TOT/SRF= -5.56355 -0.03583 V22 TOT/SRF= -0.01320 -0.00009 V22M TOT/SRF= 3.33161 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33161 0.00000 -0.11952 0.00000 0.00000 3.33161 3.22532 0.00000 0.00000 6.54375 0.00000 0.00000 0.00000 -6.42423 0.00000 0.00000 -6.42423 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50917 *10**21 V / m**2 V20 TOT/SRF= -5.55573 -0.03580 V22 TOT/SRF= 0.01137 0.00009 V22M TOT/SRF= -3.30154 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30154 0.00000 6.50917 0.00000 0.00000 -3.30154 3.19623 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41521 0.00000 0.00000 -6.41521 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01212 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20031 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22454 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24791 *10**21 V / m**2 V20 TOT/SRF= 7.14290 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12413 0.07796 0.00000 -4.20191 0.00000 0.00000 0.07796 -4.12377 0.00000 0.00000 -4.04599 0.00000 0.00000 0.00000 8.24791 0.00000 0.00000 8.24791 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29613 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14412 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19395 0.00000 0.00000 0.00000 8.29613 0.00000 0.00000 8.29613 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24718 *10**21 V / m**2 V20 TOT/SRF= 7.14227 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12224 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24718 0.00000 0.00000 8.24718 MAIN DIRECTIONS OF THE EFG 1.0000 0.9720 0.0000 -0.9720 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29499 *10**21 V / m**2 V20 TOT/SRF= 7.18367 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14351 -0.07894 0.00000 -4.06845 0.00000 0.00000 -0.07894 -4.15148 0.00000 0.00000 -4.22654 0.00000 0.00000 0.00000 8.29499 0.00000 0.00000 8.29499 MAIN DIRECTIONS OF THE EFG 1.0000 0.9507 0.0000 -0.9507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75661 *10**21 V / m**2 V20 TOT/SRF= -5.94860 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32215 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43455 -9.32215 -0.07626 12.75661 0.00000 0.00000 -9.32215 3.43430 -0.11411 0.00000 -5.86959 0.00000 -0.07626 -0.11411 -6.86886 0.00000 0.00000 -6.88703 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75673 *10**21 V / m**2 V20 TOT/SRF= -5.94804 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32258 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43454 -9.32258 0.07428 12.75673 0.00000 0.00000 -9.32258 3.43367 0.11664 0.00000 -5.87022 0.00000 0.07428 0.11664 -6.86821 0.00000 0.00000 -6.88651 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.732286203 0.000000000 0.000000000 -30.732286203 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.977061641 0.000000000 0.000000000 30.977061641 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.663755332 0.000000000 0.000000000 -91.663755332 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.255343763 0.000000000 0.000000000 -84.255343763 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.870059372 0.000000000 0.000000000 -91.870059372 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.126510741 0.000000000 0.000000000 -84.126510741 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.943389084 0.000000000 0.000000000 -348.943389084 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.415165868 0.000000000 0.000000000 -350.415165868 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994668901 0.000000000 0.000000000 -348.994668901 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.377705566 0.000000000 0.000000000 -350.377705566 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309551293 239.916926236 239.924787558 2.633708211 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.290595607 239.912267083 239.902656148 -2.632098759 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254494E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254494E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254493E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254493E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534006E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534006E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540121E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540121E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534060E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534060E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540044E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540044E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234631E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234631E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212421E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212421E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234922E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234922E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212471E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212471E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444532E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444532E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444517E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444517E-02 :DEN : DENSITY INTEGRAL = -154607.59271272 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 140 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 153 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 170 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 171 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 164 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 167 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 192 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 186 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 189 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984503 -6.2984476 -6.2984474 -6.2984450 -6.2981492 :EIG00006: -6.2981492 -6.2981477 -6.2981476 -3.6852838 -3.6852719 :EIG00011: -3.6852701 -3.6852650 -3.6852561 -3.6852548 -3.6852378 :EIG00016: -3.6852346 -3.6851905 -3.6851879 -3.6851873 -3.6851845 :EIG00021: -3.6851765 -3.6851718 -3.6851700 -3.6851692 -3.6851270 :EIG00026: -3.6850917 -3.6850756 -3.6850739 -3.6850674 -3.6850508 :EIG00031: -3.6850501 -3.6850351 -3.6784815 -3.6784762 -3.6784731 :EIG00036: -3.6784619 -3.6784372 -3.6784288 -3.6784277 -3.6784255 :EIG00041: -3.6771361 -3.6771235 -3.6771190 -3.6771159 -3.6771141 :EIG00046: -3.6771089 -3.6771051 -3.6771032 -3.6771018 -3.6771002 :EIG00051: -3.6770965 -3.6770948 -3.6770877 -3.6770818 -3.6770789 :EIG00056: -3.6770776 -3.6681557 -3.6681549 -3.6681527 -3.6681458 :EIG00061: -3.6681434 -3.6681301 -3.6681111 -3.6680898 -3.1244009 :EIG00066: -3.1243972 -3.1243963 -3.1243908 -3.1243759 -3.1243714 :EIG00071: -3.1243653 -3.1243593 -3.1230672 -3.1230651 -3.1230373 :EIG00076: -3.1230362 -3.1230263 -3.1230191 -3.1230190 -3.1230086 :EIG00081: -3.1184704 -3.1184435 -3.1184373 -3.1184039 -3.1183795 :EIG00086: -3.1183793 -3.1183616 -3.1183615 -1.9415852 -1.9413332 :EIG00091: -1.9409163 -1.9405482 -1.9377505 -1.9373918 -1.9370282 :EIG00096: -1.9369009 -1.9367812 -1.9367677 -1.9367078 -1.9365774 :EIG00101: -1.9358712 -1.9358680 -1.9358651 -1.9358636 -0.8931893 :EIG00106: -0.8923897 -0.8912754 -0.8905040 -0.8340963 -0.8340926 :EIG00111: -0.8339981 -0.8339952 -0.8016290 -0.8015885 -0.8015693 :EIG00116: -0.8014599 -0.8005856 -0.8005692 -0.8004663 -0.8004643 :EIG00121: -0.7471480 -0.7459531 -0.7415850 -0.7413388 -0.7413314 :EIG00126: -0.7392426 -0.7392414 -0.7339970 -0.7250811 -0.7229408 :EIG00131: -0.7229387 -0.7220328 -0.7205072 -0.7205061 -0.7196706 :EIG00136: -0.7195527 -0.6442096 -0.6442082 -0.6416858 -0.6416663 :EIG00141: -0.6372526 -0.6372149 -0.6322345 -0.6322200 -0.6277975 :EIG00146: -0.6277927 -0.6258210 -0.6258198 -0.6236675 -0.6236539 :EIG00151: -0.6223644 -0.6223206 -0.6200615 -0.6199439 -0.6176856 :EIG00156: -0.6174911 -0.6144553 -0.6142015 -0.6141059 -0.6119080 :EIG00161: -0.6090623 -0.6078729 -0.6042425 -0.6023625 -0.6017109 :EIG00166: -0.6014037 -0.6013436 -0.6011110 -0.6002946 -0.5980827 :EIG00171: -0.5979857 -0.5969842 -0.5964678 -0.5960797 -0.5960586 :EIG00176: -0.5947876 -0.5920156 -0.5919828 -0.5896717 -0.5896259 :EIG00181: -0.5799876 -0.5748088 -0.5740363 -0.5731636 -0.0333177 :EIG00186: -0.0333096 -0.0333084 -0.0332819 -0.0286489 -0.0286363 :EIG00191: -0.0286276 -0.0286228 0.0583947 0.0584017 0.0597146 :EIG00196: 0.0597150 0.1404237 0.1404429 0.1413007 0.1413648 :EIG00201: 0.1431648 0.1432196 0.1442013 0.1442119 0.1613221 :EIG00206: 0.1617591 0.1638461 0.1663406 0.1693382 0.1693398 :EIG00211: 0.1726997 0.1727000 0.1871952 0.1873956 0.1879495 :EIG00216: 0.1885497 0.1917639 0.1921147 0.1926130 0.1929906 :EIG00221: 0.2249204 0.2340681 0.2448106 0.2496248 0.2687171 :EIG00226: 0.2687947 0.2692715 0.2693064 0.2697299 0.2701785 :EIG00231: 0.2706980 0.2724184 0.3100158 0.3103161 0.3173822 :EIG00236: 0.3184653 0.3318086 0.3318607 0.3333537 0.3341429 :EIG00241: 0.3355970 0.3356913 0.3365066 0.3378079 0.3378872 :EIG00246: 0.3385359 0.3394144 0.3436093 0.3445681 0.3461155 :EIG00251: 0.3468747 0.3474537 0.3539491 0.3600963 0.3602224 :EIG00256: 0.3630717 0.3643175 0.3685906 0.3718428 0.3723163 :EIG00261: 0.3734608 0.3756355 0.3794727 0.3814639 0.3816040 :EIG00266: 0.3844518 0.3861476 0.3906827 0.3927515 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977652 0.3989681 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021461 0.4027114 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148154 0.4812160 :EIG00286: 0.4812510 0.4874231 0.4876067 0.4960373 0.4962349 :EIG00291: 0.5010856 0.5012833 0.5017579 0.5017733 0.5021707 :EIG00296: 0.5022392 0.5774044 0.5776978 0.5780611 0.5784521 :EIG00301: 0.5792993 0.5801938 0.5803610 0.5805400 0.6606167 :EIG00306: 0.6606312 0.6614188 0.6615494 0.6855951 0.6904270 :EIG00311: 0.6931760 0.6933420 0.7647657 0.7679551 0.7720283 :EIG00316: 0.7778172 0.7834833 0.7836826 0.7874651 0.7901613 :EIG00321: 0.7908741 0.7971460 0.8000698 0.8155267 0.8407455 :EIG00326: 0.8407791 0.8561707 0.8562332 0.8808895 0.8809623 :EIG00331: 0.8843809 0.8969179 0.9019296 0.9027055 0.9042115 :EIG00336: 0.9127611 0.9202482 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674197 0.9675805 0.9675956 0.9677936 0.9693749 :EIG00346: 0.9695704 0.9700412 0.9705063 0.9852646 1.0017437 :EIG00351: 1.0031767 1.0046684 1.0060745 1.0065271 1.0159638 :EIG00356: 1.0165667 1.0170456 1.0170710 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275847 1.0306409 1.0321958 :EIG00366: 1.0398945 1.0470372 1.0534114 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921089 1.1004725 1.1099163 :EIG00376: 1.1156497 1.1237266 1.1249737 1.1419225 1.1463123 :EIG00381: 1.1463731 1.1486980 1.1494053 1.1519415 1.1596141 :EIG00386: 1.1716781 1.1722440 1.1742392 1.1750683 1.1755548 :EIG00391: 1.1766490 1.1769401 1.1776101 1.1785901 1.1788259 :EIG00396: 1.1806077 1.1892181 1.1894065 1.1900299 1.1929701 :EIG00401: 1.1930104 1.1933959 1.1937951 1.1946783 1.2014058 :EIG00406: 1.2080555 1.2136308 1.2160304 1.2441306 1.2448545 :EIG00411: 1.2769015 1.2790450 1.2817687 1.2853729 1.2874004 :EIG00416: 1.2956481 1.2985680 1.3107006 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385177 1.3407836 1.3417332 1.3446651 :EIG00426: 1.3592800 1.3603444 1.3905414 1.4081765 1.4082322 :EIG00431: 1.4083398 1.4083446 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432729 1.4617344 1.4654173 1.4661013 1.4715767 :EIG00441: 1.4720390 1.4734899 1.4875441 1.4931530 1.4951300 :EIG00446: 1.4979935 1.4997815 1.5147350 1.5293017 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583235 1.5607391 1.5622447 :EIG00456: 1.5630291 1.5632116 1.5677022 1.5692605 1.5699749 :EIG00461: 1.5726791 1.5732940 1.5751040 1.5752088 1.5948406 :EIG00466: 1.5969393 1.6148307 1.6198064 1.6238501 1.6362286 :EIG00471: 1.6505705 1.6509101 1.6606215 1.6711897 1.6771350 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133804 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515392 1.8568161 1.8579726 1.8690394 1.8794947 :EIG00501: 1.8950681 1.9016389 1.9023794 1.9076950 1.9112165 :EIG00506: 1.9114465 1.9257788 1.9407358 1.9440972 1.9470048 :EIG00511: 1.9487439 1.9499829 1.9606619 1.9617349 1.9725518 :EIG00516: 1.9787574 1.9801227 1.9824906 1.9866892 1.9964405 :EIG00521: 2.0051105 2.0113795 2.0120326 2.0122302 2.0187625 :EIG00526: 2.0189829 2.0231433 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589163 :EIG00541: 2.0606334 2.0697570 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868184 2.0899038 2.0931706 2.0973733 2.0993029 :EIG00551: 2.1021390 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164074 2.1165691 2.1265012 :EIG00561: 2.1276941 2.1292693 2.1299265 2.1414368 2.1426959 :EIG00566: 2.1448557 2.1486836 2.1554529 2.1646422 2.1708493 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056453 :EIG00576: 2.2271994 2.2536514 2.2556466 2.2621883 2.2649455 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981218 :EIG00591: 2.2982659 2.3056891 2.3073657 2.3120467 2.3130775 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431152 2.3484460 2.3493511 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592365 2.3614929 2.3617297 2.3631053 :EIG00611: 2.3684987 2.3732381 2.3798245 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996198 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066482 2.4125240 2.4135098 2.4152637 2.4171930 :EIG00626: 2.4186599 2.4233362 2.4234353 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642555 2.4729477 2.4754662 :EIG00641: 2.4770097 2.4796628 2.4816430 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984503 -6.2984503 -6.2984476 -6.2984476 -6.2984474 -6.2984474 -6.2984450 -6.2984450 -6.2981492 -6.2981492 -6.2981492 -6.2981492 -6.2981477 -6.2981477 -6.2981476 -6.2981476 -3.8134847 -3.8134847 -3.8134589 -3.8134589 -3.8134465 -3.8134465 -3.8134198 -3.8134198 -3.8134192 -3.8134192 -3.8134088 -3.8134088 -3.8134064 -3.8134064 -3.8134021 -3.8134020 -3.8133135 -3.8133135 -3.8133083 -3.8133083 -3.8132987 -3.8132987 -3.8132911 -3.8132911 -3.8132387 -3.8132387 -3.8132334 -3.8132334 -3.8132325 -3.8132325 -3.8132317 -3.8132317 -3.8044780 -3.8044780 -3.8044648 -3.8044648 -3.8044592 -3.8044592 -3.8044536 -3.8044536 -3.8044508 -3.8044508 -3.8044481 -3.8044481 -3.8044455 -3.8044455 -3.8044305 -3.8044305 -3.7062434 -3.7062433 -3.7060853 -3.7060852 -3.7059639 -3.7059639 -3.7059413 -3.7059412 -3.7052203 -3.7052203 -3.7050977 -3.7050977 -3.7050959 -3.7050959 -3.7049327 -3.7049326 -3.5868088 -3.5868088 -3.5867879 -3.5867879 -3.5867731 -3.5867731 -3.5867531 -3.5867531 -3.5867218 -3.5867218 -3.5867119 -3.5867119 -3.5867093 -3.5867093 -3.5867062 -3.5867062 -3.5827077 -3.5827077 -3.5826932 -3.5826932 -3.5826904 -3.5826904 -3.5826582 -3.5826582 -3.5826434 -3.5826434 -3.5826354 -3.5826354 -3.5826341 -3.5826341 -3.5826325 -3.5826325 -3.5815434 -3.5815434 -3.5815350 -3.5815349 -3.5815242 -3.5815242 -3.5815224 -3.5815224 -3.5815003 -3.5815003 -3.5814884 -3.5814884 -3.5814862 -3.5814862 -3.5814807 -3.5814807 -3.5739768 -3.5739768 -3.5739644 -3.5739644 -3.5739604 -3.5739604 -3.5739560 -3.5739560 -3.5739520 -3.5739520 -3.5739490 -3.5739490 -3.5739431 -3.5739431 -3.5739218 -3.5739218 -2.8440775 -2.8440775 -2.8440214 -2.8440214 -2.8439893 -2.8439893 -2.8439299 -2.8439299 -2.8414986 -2.8414986 -2.8414564 -2.8414564 -2.8414474 -2.8414474 -2.8414361 -2.8414361 -2.8387108 -2.8387108 -2.8386502 -2.8386502 -2.8386156 -2.8386156 -2.8386022 -2.8386022 -2.8383623 -2.8383623 -2.8383515 -2.8383515 -2.8383184 -2.8383183 -2.8383042 -2.8383042 -1.9415850 -1.9415850 -1.9413320 -1.9413320 -1.9409132 -1.9409132 -1.9405430 -1.9405430 -1.9377501 -1.9377501 -1.9373897 -1.9373897 -1.9370254 -1.9370254 -1.9368993 -1.9368992 -1.9367812 -1.9367812 -1.9367675 -1.9367675 -1.9367067 -1.9367067 -1.9365743 -1.9365743 -1.9358712 -1.9358712 -1.9358680 -1.9358680 -1.9358651 -1.9358651 -1.9358636 -1.9358636 -0.8936235 -0.8936235 -0.8928251 -0.8928251 -0.8917161 -0.8917161 -0.8909515 -0.8909515 -0.8347698 -0.8347698 -0.8347669 -0.8347669 -0.8346667 -0.8346667 -0.8346652 -0.8346652 -0.8044205 -0.8044205 -0.8044051 -0.8044051 -0.8043636 -0.8043636 -0.8043215 -0.8043215 -0.7981011 -0.7981011 -0.7980706 -0.7980706 -0.7980568 -0.7980568 -0.7980434 -0.7980434 -0.7487167 -0.7487167 -0.7477085 -0.7477085 -0.7434978 -0.7434978 -0.7423186 -0.7423186 -0.7423120 -0.7423120 -0.7403299 -0.7403299 -0.7403118 -0.7403118 -0.7360580 -0.7360580 -0.7259952 -0.7259952 -0.7245928 -0.7245927 -0.7245802 -0.7245802 -0.7238142 -0.7238141 -0.7225077 -0.7225077 -0.7224668 -0.7224668 -0.7207740 -0.7207740 -0.7205636 -0.7205636 -0.6760846 -0.6760846 -0.6760800 -0.6760800 -0.6743450 -0.6743450 -0.6742916 -0.6742916 -0.6640004 -0.6640004 -0.6636390 -0.6636390 -0.6628789 -0.6628789 -0.6615413 -0.6615413 -0.6594314 -0.6594314 -0.6589922 -0.6589922 -0.6573401 -0.6573401 -0.6569182 -0.6569182 -0.6552322 -0.6552322 -0.6551348 -0.6551348 -0.6546179 -0.6546179 -0.6544657 -0.6544657 -0.6110510 -0.6110510 -0.6110476 -0.6110476 -0.6109159 -0.6109159 -0.6109135 -0.6109135 -0.5946727 -0.5946727 -0.5945423 -0.5945423 -0.5940234 -0.5940234 -0.5936222 -0.5936222 -0.5924819 -0.5924819 -0.5917520 -0.5917520 -0.5916119 -0.5916119 -0.5902598 -0.5902598 -0.5852587 -0.5852587 -0.5847229 -0.5847229 -0.5845040 -0.5845040 -0.5835803 -0.5835803 -0.5823641 -0.5823641 -0.5814365 -0.5814365 -0.5796352 -0.5796352 -0.5786337 -0.5786337 -0.5779996 -0.5779996 -0.5774485 -0.5774485 -0.5759078 -0.5759078 -0.5751558 -0.5751558 -0.5725183 -0.5725183 -0.5724426 -0.5724426 -0.5716960 -0.5716960 -0.5715996 -0.5715996 -0.5646737 -0.5646737 -0.5593533 -0.5593533 -0.5573899 -0.5573899 -0.5572760 -0.5572760 -0.0346080 -0.0346080 -0.0345989 -0.0345989 -0.0345987 -0.0345987 -0.0345760 -0.0345760 -0.0313207 -0.0313207 -0.0313103 -0.0313103 -0.0312994 -0.0312994 -0.0312984 -0.0312984 0.0589388 0.0589388 0.0589465 0.0589465 0.0603134 0.0603134 0.0603150 0.0603150 0.1326888 0.1326888 0.1326902 0.1326902 0.1329548 0.1329548 0.1329726 0.1329726 0.1462094 0.1462094 0.1462687 0.1462687 0.1464303 0.1464303 0.1464862 0.1464862 0.1579816 0.1579816 0.1583017 0.1583018 0.1600744 0.1600744 0.1621915 0.1621915 0.1725499 0.1725499 0.1727969 0.1727970 0.1734246 0.1734247 0.1739066 0.1739066 0.1748352 0.1748352 0.1755214 0.1755214 0.1757938 0.1757938 0.1758270 0.1758270 0.2055877 0.2055878 0.2059063 0.2059063 0.2064638 0.2064638 0.2069566 0.2069566 0.2285068 0.2285068 0.2366060 0.2366060 0.2455104 0.2455104 0.2490468 0.2490468 0.2603232 0.2603232 0.2607638 0.2607638 0.2628701 0.2628701 0.2650150 0.2650151 0.2730972 0.2730973 0.2733868 0.2733868 0.2740541 0.2740541 0.2743263 0.2743263 0.3098325 0.3098325 0.3101643 0.3101643 0.3169314 0.3169314 0.3180870 0.3180870 0.3312842 0.3312842 0.3317386 0.3317386 0.3333528 0.3333528 0.3338521 0.3338521 0.3338769 0.3338769 0.3344284 0.3344284 0.3357329 0.3357329 0.3369840 0.3369840 0.3387962 0.3387962 0.3394516 0.3394516 0.3401324 0.3401325 0.3442265 0.3442265 0.3447736 0.3447736 0.3455755 0.3455755 0.3465363 0.3465363 0.3474713 0.3474713 0.3542180 0.3542180 0.3583262 0.3583262 0.3586581 0.3586581 0.3615499 0.3615499 0.3626491 0.3626491 0.3691027 0.3691027 0.3719809 0.3719810 0.3723805 0.3723805 0.3734398 0.3734398 0.3756756 0.3756756 0.3779393 0.3779393 0.3799326 0.3799326 0.3807496 0.3807496 0.3842411 0.3842411 0.3846909 0.3846909 0.3906130 0.3906130 0.3920694 0.3920694 0.3925356 0.3925356 0.3946973 0.3946973 0.3949705 0.3949705 0.3969574 0.3969575 0.3970361 0.3970361 0.3989515 0.3989515 0.3999150 0.3999150 0.4001410 0.4001410 0.4009936 0.4009936 0.4021318 0.4021318 0.4037346 0.4037346 0.4081584 0.4081584 0.4083345 0.4083345 0.4147610 0.4147610 0.4148740 0.4148740 0.4707131 0.4707132 0.4771141 0.4771141 0.4848045 0.4848045 0.4885536 0.4885536 0.4903322 0.4903322 0.4939254 0.4939254 0.4985186 0.4985186 0.5006992 0.5006992 0.5085502 0.5085502 0.5094164 0.5094164 0.5125416 0.5125416 0.5159836 0.5159836 0.5613771 0.5613771 0.5619973 0.5619973 0.5625906 0.5625906 0.5627812 0.5627812 0.5922725 0.5922725 0.5929349 0.5929349 0.5934604 0.5934604 0.5935268 0.5935268 0.6645355 0.6645355 0.6645810 0.6645810 0.6653182 0.6653182 0.6653395 0.6653395 0.6900481 0.6900481 0.6951939 0.6951939 0.6982258 0.6982258 0.6985271 0.6985271 0.7647695 0.7647695 0.7683228 0.7683228 0.7720467 0.7720467 0.7779816 0.7779816 0.7839760 0.7839760 0.7864770 0.7864770 0.7918227 0.7918227 0.7945418 0.7945418 0.7949968 0.7949968 0.7972056 0.7972056 0.8014902 0.8014902 0.8155717 0.8155717 0.8408031 0.8408031 0.8408534 0.8408534 0.8563041 0.8563041 0.8563809 0.8563809 0.8810611 0.8810611 0.8811530 0.8811530 0.8843719 0.8843719 0.8968501 0.8968501 0.9021298 0.9021298 0.9029173 0.9029173 0.9042187 0.9042187 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583026 0.9583026 0.9673982 0.9673982 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732406 0.9732406 0.9734711 0.9734711 0.9739562 0.9739562 0.9744123 0.9744123 0.9852826 0.9852826 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059156 1.0059156 1.0064991 1.0064992 1.0159053 1.0159053 1.0160256 1.0160256 1.0173408 1.0173408 1.0182417 1.0182417 1.0221744 1.0221744 1.0223473 1.0223473 1.0225882 1.0225882 1.0226540 1.0226540 1.0277265 1.0277265 1.0307242 1.0307242 1.0324191 1.0324191 1.0401028 1.0401028 1.0473284 1.0473284 1.0535709 1.0535709 1.0563148 1.0563148 1.0564882 1.0564882 1.0772435 1.0772435 1.0779071 1.0779071 1.0921001 1.0921001 1.1004645 1.1004645 1.1098839 1.1098839 1.1155694 1.1155694 1.1228952 1.1228952 1.1257714 1.1257714 1.1420462 1.1420462 1.1461005 1.1461005 1.1462477 1.1462477 1.1488800 1.1488800 1.1496309 1.1496309 1.1523897 1.1523897 1.1598410 1.1598410 1.1717191 1.1717191 1.1722187 1.1722187 1.1742975 1.1742975 1.1747569 1.1747569 1.1757905 1.1757905 1.1768096 1.1768096 1.1768476 1.1768476 1.1777533 1.1777533 1.1787445 1.1787445 1.1789253 1.1789253 1.1806573 1.1806573 1.1890449 1.1890449 1.1893710 1.1893710 1.1900390 1.1900390 1.1927854 1.1927854 1.1931392 1.1931392 1.1934373 1.1934373 1.1938564 1.1938564 1.1948872 1.1948872 1.2014063 1.2014063 1.2083371 1.2083371 1.2134920 1.2134920 1.2163823 1.2163823 1.2440762 1.2440762 1.2449894 1.2449894 1.2768953 1.2768953 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107148 1.3107148 1.3244635 1.3244635 1.3273760 1.3273760 1.3351803 1.3351803 1.3384870 1.3384870 1.3408079 1.3408079 1.3417540 1.3417540 1.3446840 1.3446840 1.3592591 1.3592591 1.3603446 1.3603446 1.3905578 1.3905578 1.4082212 1.4082212 1.4082342 1.4082342 1.4083778 1.4083778 1.4083947 1.4083947 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603813 1.4603813 1.4656071 1.4656071 1.4665592 1.4665592 1.4699827 1.4699827 1.4713430 1.4713430 1.4721222 1.4721222 1.4825743 1.4825744 1.4877694 1.4877694 1.4938591 1.4938591 1.4948271 1.4948271 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232701 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043414.0399 1.0272 1.0271 1.0246 0.6741 1.2464 0.7312 1.2700 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0223 -6.2012 5.8357 -3.1136 0.6146 -0.1462 13.9993 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1454 0.1980 0.1382 0.2242 4.4288 0.4111 0.0406 0.2558 QXX QXY QYY QZZ UP TO R :VZZ001: -2.31588 -0.00194 -2.32964 4.64552 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232700 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043414.0399 1.0272 1.0271 1.0246 0.6741 1.2464 0.7312 1.2699 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0223 -6.2010 5.8357 -3.1136 0.6151 -0.1461 13.9993 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1453 0.1976 0.1382 0.2242 4.4283 0.4109 0.0406 0.2558 QXX QXY QYY QZZ UP TO R :VZZ002: -2.31894 0.00196 -2.32686 4.64580 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9179 -1.9335 5.2476 -0.6202 0.0094 -0.4873 0.0015 -0.6296 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0341 0.2986 0.1604 0.3035 0.1513 0.2883 0.0128 0.2896 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20260 3.28256 3.18478 -6.38738 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538066 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9179 -1.9332 5.2475 -0.6199 0.0094 -0.4877 0.0015 -0.6318 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0339 0.3030 0.1605 0.3032 0.1517 0.2887 0.0127 0.2889 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18498 3.31162 3.21213 -6.39710 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537838 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9179 -1.9335 5.2475 -0.6202 0.0094 -0.4878 0.0015 -0.6299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0341 0.2978 0.1605 0.3033 0.1513 0.2883 0.0128 0.2891 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20502 -3.28148 3.18318 -6.38820 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538105 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9179 -1.9332 5.2476 -0.6199 0.0093 -0.4900 0.0015 -0.6319 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0339 0.3029 0.1605 0.3036 0.1518 0.2883 0.0127 0.2890 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18700 -3.31119 3.21020 -6.39720 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568882 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6669 -0.7124 0.1066 -0.1892 0.0039 -0.8638 0.0010 -1.1394 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0305 0.2312 3.7464 0.2680 0.0102 0.3653 0.0025 0.3761 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80962 0.07768 -3.80897 7.61859 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568969 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6669 -0.7122 0.1061 -0.1896 0.0039 -0.8639 0.0010 -1.1378 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0304 0.2292 3.7471 0.2692 0.0102 0.3652 0.0025 0.3764 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82907 0.04521 -3.83722 7.66629 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568876 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6669 -0.7124 0.1069 -0.1886 0.0039 -0.8636 0.0010 -1.1381 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0304 0.2294 3.7461 0.2675 0.0102 0.3646 0.0025 0.3757 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80766 -0.04701 -3.80975 7.61741 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568975 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6669 -0.7122 0.1059 -0.1900 0.0039 -0.8653 0.0010 -1.1384 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0304 0.2296 3.7473 0.2690 0.0102 0.3656 0.0025 0.3767 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82854 -0.07863 -3.83710 7.66564 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697171 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6568 -0.8119 0.1105 -0.3141 0.0078 -1.3323 0.0022 -1.8270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0377 0.2628 3.8407 0.2773 0.0302 0.4170 0.0076 0.3835 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13265 -8.36062 3.13215 -6.26480 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697176 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6568 -0.8119 0.1122 -0.3096 0.0078 -1.3322 0.0022 -1.8259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0377 0.2631 3.8390 0.2774 0.0302 0.4170 0.0076 0.3835 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13244 -8.36110 3.13182 -6.26426 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.011311 :SUM : SUM OF EIGENVALUES = -766.009693190 :XSUM : SUM OF EIGENVALUES = -766.573122401 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1254656563 Phidc= 93.8420378843 Eimp-TrlogGimp= -42.9761324355 Tr(Sigma*G)/2-Phidc= -50.716572228 = 17.5247877628 sum_i Sigma_oo(i)*n(i)/2= 43.3651517089 *n/2= 44.0901286098 :EORB -29.820797054 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.944541336 0.000000000 0.000000000 23.944541336 :1S 001: 1S -5586.651361238 Ry :2S 001: 2S -975.842865831 Ry :2PP001: 2P* -934.623351870 Ry :2P 001: 2P -814.978675646 Ry :3S 001: 3S -227.562210575 Ry :3PP001: 3P* -209.124540306 Ry :3P 001: 3P -182.925102206 Ry :3DD001: 3D* -152.196872163 Ry :3D 001: 3D -146.536154546 Ry :4S 001: 4S -47.857681644 Ry :4PP001: 4P* -40.081490652 Ry :4P 001: 4P -33.885019757 Ry :4DD001: 4D* -21.153492376 Ry :4D 001: 4D -20.003338761 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.123953114 0.000000000 0.000000000 -24.123953114 :1S 002: 1S -5586.651375718 Ry :2S 002: 2S -975.842881206 Ry :2PP002: 2P* -934.623367053 Ry :2P 002: 2P -814.978690952 Ry :3S 002: 3S -227.562226283 Ry :3PP002: 3P* -209.124556050 Ry :3P 002: 3P -182.925117814 Ry :3DD002: 3D* -152.196887946 Ry :3D 002: 3D -146.536170309 Ry :4S 002: 4S -47.857692439 Ry :4PP002: 4P* -40.081501346 Ry :4P 002: 4P -33.885029623 Ry :4DD002: 4D* -21.153502013 Ry :4D 002: 4D -20.003348142 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.508107823 0.000000000 0.000000000 94.508107823 :1S 003: 1S -1169.832099201 Ry :2S 003: 2S -157.442736531 Ry :2PP003: 2P* -143.181002940 Ry :2P 003: 2P -138.152992634 Ry :3S 003: 3S -23.441583807 Ry :3PP003: 3P* -18.262805169 Ry :3P 003: 3P -17.492041692 Ry :3DD003: 3D* -8.405198234 Ry :3D 003: 3D -8.270703983 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.788249153 0.000000000 0.000000000 86.788249153 :1S 004: 1S -1169.831817604 Ry :2S 004: 2S -157.442439316 Ry :2PP004: 2P* -143.180707176 Ry :2P 004: 2P -138.152696584 Ry :3S 004: 3S -23.441283913 Ry :3PP004: 3P* -18.262505107 Ry :3P 004: 3P -17.491741456 Ry :3DD004: 3D* -8.404896851 Ry :3D 004: 3D -8.270402537 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.701223616 0.000000000 0.000000000 94.701223616 :1S 005: 1S -1169.832098612 Ry :2S 005: 2S -157.442735918 Ry :2PP005: 2P* -143.181002317 Ry :2P 005: 2P -138.152992012 Ry :3S 005: 3S -23.441583617 Ry :3PP005: 3P* -18.262804976 Ry :3P 005: 3P -17.492041511 Ry :3DD005: 3D* -8.405198027 Ry :3D 005: 3D -8.270703779 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.674161885 0.000000000 0.000000000 86.674161885 :1S 006: 1S -1169.831815826 Ry :2S 006: 2S -157.442438167 Ry :2PP006: 2P* -143.180705913 Ry :2P 006: 2P -138.152695340 Ry :3S 006: 3S -23.441283990 Ry :3PP006: 3P* -18.262505174 Ry :3P 006: 3P -17.491741556 Ry :3DD006: 3D* -8.404896918 Ry :3D 006: 3D -8.270402615 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.762243987 0.000000000 0.000000000 265.762243987 :1S 007: 1S -36.591512130 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586601432 0.000000000 0.000000000 266.586601432 :1S 008: 1S -36.591308047 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786838086 0.000000000 0.000000000 265.786838086 :1S 009: 1S -36.591526980 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570831343 0.000000000 0.000000000 266.570831343 :1S 010: 1S -36.591318801 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.644001411 -180.050411406 -180.061548752 -1.804291661 :1S 011: 1S -36.638237503 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634533975 -180.055440108 -180.043113266 1.806030344 :1S 012: 1S -36.638237241 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.716098 0.000000 5496469.111735 5504166.827833 :RTO002: 2 7697.709434 0.000000 5496469.115988 5504166.825422 :RTO003: 3 163.938107 0.000000 72195.838600 72359.776708 :RTO004: 4 163.918256 0.000000 72195.839383 72359.757639 :RTO005: 5 163.937888 0.000000 72195.838583 72359.776471 :RTO006: 6 163.917981 0.000000 72195.839317 72359.757298 :RTO007: 7 15.118799 0.000000 304.084544 319.203343 :RTO008: 8 15.117671 0.000000 304.084640 319.202311 :RTO009: 9 15.118728 0.000000 304.084552 319.203279 :RTO010: 10 15.117760 0.000000 304.084637 319.202396 :RTO011: 11 14.964600 0.000000 304.065512 319.030112 :RTO012: 12 14.964583 0.000000 304.065513 319.030096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2846343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2326875 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2326865 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376602 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378928 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376655 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379320 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688818 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689690 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688757 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689752 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971705 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971764 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00831 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711856 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335509 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376579 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378876 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689618 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689552 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006649 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000035 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000155 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000062 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000364 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000095 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000067 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000057 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000193 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000852 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000901 :DIS : CHARGE DISTANCE ( 0.0006818 for atom 1 spin 1) 0.0001286 :BIG check (qbig,qrms,qtot) 0.227D-03 0.183D-03 0.129D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 42 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 8.016E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 2.672E-04 % Step History 1 1.6462E-02 5.3903E-01 5.2584E-02 1.0000E+00 2 1.8778E-02 2.4383E+00 9.5231E-02 1.0000E+00 3 1.4815E-02 2.3963E-01 3.6427E-02 1.0000E+00 4 1.5796E-02 6.5741E-01 1.6425E-01 1.0000E+00 5 1.9896E-02 2.6870E+00 2.2854E-01 1.0000E+00 6 1.6163E-02 3.1527E+00 8.9286E-02 1.0000E+00 7 1.2500E-02 1.3904E+00 2.9449E-02 1.0000E+00 8 1.2500E-02 1.3904E+00 2.2207E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 34 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -1.189266E-04 3.147061E-05 2.228194E-04 5.906083E+00 5.905887E+00 0.000000E+00 2 -1.189266E-04 -3.147061E-05 -6.448665E-06 1.787535E+00 1.787737E+00 0.000000E+00 3 1.012459E-04 4.570310E-05 -6.567459E-05 2.494625E-01 2.494016E-01 0.000000E+00 4 1.012459E-04 -4.570310E-05 6.269072E-05 4.953462E-02 4.957176E-02 0.000000E+00 5 3.655348E-05 0.000000E+00 -4.334564E-05 3.963798E-03 3.985435E-03 0.000000E+00 6 1.800350E-06 8.255198E-07 -1.043012E-04 2.907803E-03 2.910983E-03 0.000000E+00 7 1.800350E-06 -8.255198E-07 -6.433928E-05 6.551543E-05 6.579467E-05 0.000000E+00 8 3.243712E-07 0.000000E+00 3.716400E-06 4.468285E-04 4.453553E-04 0.000000E+00 :INFO : / 0.665D+03 0.497D+05 :INFO : Ratio Explained 4.289E-07 Expected diagonalization 5.3963E+00 2.5000E-04 :INFO : Singular value 5.906E+00 Weight 1.000E+00 Projections -9.236E-04 1.344E-03 :INFO : Singular value 1.788E+00 Weight 1.000E+00 Projections 3.109E-03 -5.118E-04 :INFO : Singular value 2.494E-01 Weight 1.000E+00 Projections -3.346E-04 -1.115E-03 :INFO : Singular value 4.957E-02 Weight 1.000E+00 Projections 1.574E-03 1.743E-03 :INFO : Singular value 3.985E-03 Weight 9.961E-01 Projections -6.028E-04 -1.579E-04 :INFO : Singular value 2.911E-03 Weight 9.927E-01 Projections 7.112E-05 -2.284E-03 :INFO : Singular value 4.454E-04 Weight 7.604E-01 Projections 8.617E-04 -1.620E-03 :INFO : Singular value 6.579E-05 Weight 6.478E-02 Projections -9.127E-05 -9.030E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 37.61 7.745E+02 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 18.47 6.694E+03 :INFOA : Angle MSEC to MSR1 Cauchy 0.65 :INFO : Bounds 0.124D-01 0.200D+00 0.198D+01 0.125D-01 :DIRM : MEMORY 8/8 RESCALE 4.29 RED 0.287 PRED 0.022 NEXT 0.076 COND 7.14E-01 :INFOA : Angle MSEC to MSR1 Full 7.97 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.833E-07 |PRATT|= 2.565E-03 ANGLE= 75.6 DEGREES :DIRQ : |MSR1|= 1.318E-06 |PRATT|= 2.259E-03 ANGLE= 110.2 DEGREES :DIR : |MSR1|= 1.485E-06 |PRATT|= 3.418E-03 ANGLE= 96.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.013 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376578 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378876 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689617 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.28235152 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.788 0.000 0.000 -6.788 partial forces :FOR002: 2.ATOM 6.853 0.000 0.000 6.853 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.831 0.000 0.000 2.831 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.807 0.000 0.000 -83.807 partial forces :FOR011: 11.ATOM 84.666 59.867 59.863 0.829 partial forces :FOR012: 12.ATOM 84.656 59.857 59.860 -0.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.788 partial forces :FCA002: 2.ATOM 0.000 0.000 6.853 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.831 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.807 partial forces :FCA011: 11.ATOM 59.867 59.863 0.829 partial forces :FCA012: 12.ATOM 59.857 59.860 -0.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.787744867 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.853108527 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.844352491 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532905390 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.831164244 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547651144 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181145097 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828564436 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207830815 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.806874223 partial forces :FGL011: 11.ATOM 59.866514830 59.863238806 0.829416550 partial forces :FGL012: 12.ATOM 59.856826975 59.859542882 -0.826068415 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE124:124. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53407 *10**21 V / m**2 V20 TOT/SRF= 3.92662 -0.07047 V22 TOT/SRF= 0.00830 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25874 -0.00193 0.00000 -2.25852 0.00000 0.00000 -0.00193 -2.27533 0.00000 0.00000 -2.27556 0.00000 0.00000 0.00000 4.53407 0.00000 0.00000 4.53407 MAIN DIRECTIONS OF THE EFG 1.0000 0.1147 0.0000 -0.1147 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.5 :ETA001: ASYMM. ETA = 0.00376 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52362 *10**21 V / m**2 V20 TOT/SRF= 3.91757 -0.07050 V22 TOT/SRF= 0.00261 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25920 0.00195 0.00000 -2.25856 0.00000 0.00000 0.00195 -2.26442 0.00000 0.00000 -2.26507 0.00000 0.00000 0.00000 4.52362 0.00000 0.00000 4.52362 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3322 0.0000 0.3322 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.4 :ETA002: ASYMM. ETA = 0.00144 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00862 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21606 3.30285 0.00000 6.51031 0.00000 0.00000 3.30285 3.19882 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54375 *10**21 V / m**2 V20 TOT/SRF= -5.56355 -0.03583 V22 TOT/SRF= -0.01320 -0.00009 V22M TOT/SRF= 3.33161 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33161 0.00000 -0.11952 0.00000 0.00000 3.33161 3.22531 0.00000 0.00000 6.54375 0.00000 0.00000 0.00000 -6.42423 0.00000 0.00000 -6.42423 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50917 *10**21 V / m**2 V20 TOT/SRF= -5.55573 -0.03580 V22 TOT/SRF= 0.01137 0.00009 V22M TOT/SRF= -3.30154 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30154 0.00000 6.50917 0.00000 0.00000 -3.30154 3.19623 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41521 0.00000 0.00000 -6.41521 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01212 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20031 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22455 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24790 *10**21 V / m**2 V20 TOT/SRF= 7.14289 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12413 0.07796 0.00000 -4.20191 0.00000 0.00000 0.07796 -4.12377 0.00000 0.00000 -4.04599 0.00000 0.00000 0.00000 8.24790 0.00000 0.00000 8.24790 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29613 *10**21 V / m**2 V20 TOT/SRF= 7.18466 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14411 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19394 0.00000 0.00000 0.00000 8.29613 0.00000 0.00000 8.29613 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24718 *10**21 V / m**2 V20 TOT/SRF= 7.14226 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12224 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24718 0.00000 0.00000 8.24718 MAIN DIRECTIONS OF THE EFG 1.0000 0.9719 0.0000 -0.9719 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29498 *10**21 V / m**2 V20 TOT/SRF= 7.18367 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14350 -0.07894 0.00000 -4.06845 0.00000 0.00000 -0.07894 -4.15148 0.00000 0.00000 -4.22654 0.00000 0.00000 0.00000 8.29498 0.00000 0.00000 8.29498 MAIN DIRECTIONS OF THE EFG 1.0000 0.9508 0.0000 -0.9508 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75661 *10**21 V / m**2 V20 TOT/SRF= -5.94860 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32215 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43455 -9.32215 -0.07626 12.75661 0.00000 0.00000 -9.32215 3.43430 -0.11411 0.00000 -5.86959 0.00000 -0.07626 -0.11411 -6.86885 0.00000 0.00000 -6.88703 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75673 *10**21 V / m**2 V20 TOT/SRF= -5.94804 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32258 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43454 -9.32258 0.07428 12.75673 0.00000 0.00000 -9.32258 3.43366 0.11664 0.00000 -5.87022 0.00000 0.07428 0.11664 -6.86820 0.00000 0.00000 -6.88651 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.734448087 0.000000000 0.000000000 -30.734448087 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.976436093 0.000000000 0.000000000 30.976436093 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.663719656 0.000000000 0.000000000 -91.663719656 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.256190195 0.000000000 0.000000000 -84.256190195 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.871122198 0.000000000 0.000000000 -91.871122198 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.126603859 0.000000000 0.000000000 -84.126603859 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.942932180 0.000000000 0.000000000 -348.942932180 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.414825790 0.000000000 0.000000000 -350.414825790 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994330940 0.000000000 0.000000000 -348.994330940 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.377158565 0.000000000 0.000000000 -350.377158565 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309530519 239.916885839 239.924798347 2.633728992 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.290606827 239.912303915 239.902636169 -2.632008806 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254494E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254494E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254493E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254493E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534007E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534007E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540122E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540122E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534061E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534061E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540045E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540045E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234640E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234640E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212429E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212429E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234931E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234931E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212480E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212480E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444533E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444533E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444518E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444518E-02 :DEN : DENSITY INTEGRAL = -154607.59291242 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 147 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 144 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 152 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 140 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 175 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 161 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 173 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 170 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 174 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 197 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 192 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984500 -6.2984473 -6.2984471 -6.2984447 -6.2981490 :EIG00006: -6.2981489 -6.2981474 -6.2981474 -3.6852834 -3.6852715 :EIG00011: -3.6852698 -3.6852647 -3.6852558 -3.6852544 -3.6852374 :EIG00016: -3.6852342 -3.6851901 -3.6851875 -3.6851869 -3.6851841 :EIG00021: -3.6851762 -3.6851714 -3.6851696 -3.6851688 -3.6851267 :EIG00026: -3.6850914 -3.6850753 -3.6850735 -3.6850670 -3.6850504 :EIG00031: -3.6850497 -3.6850347 -3.6784811 -3.6784759 -3.6784728 :EIG00036: -3.6784616 -3.6784368 -3.6784284 -3.6784273 -3.6784251 :EIG00041: -3.6771358 -3.6771232 -3.6771187 -3.6771156 -3.6771138 :EIG00046: -3.6771086 -3.6771048 -3.6771028 -3.6771015 -3.6770998 :EIG00051: -3.6770961 -3.6770944 -3.6770874 -3.6770814 -3.6770786 :EIG00056: -3.6770773 -3.6681554 -3.6681545 -3.6681524 -3.6681454 :EIG00061: -3.6681430 -3.6681298 -3.6681107 -3.6680894 -3.1244006 :EIG00066: -3.1243969 -3.1243960 -3.1243906 -3.1243757 -3.1243712 :EIG00071: -3.1243650 -3.1243590 -3.1230669 -3.1230648 -3.1230371 :EIG00076: -3.1230359 -3.1230260 -3.1230189 -3.1230188 -3.1230084 :EIG00081: -3.1184702 -3.1184433 -3.1184370 -3.1184036 -3.1183792 :EIG00086: -3.1183791 -3.1183614 -3.1183613 -1.9415853 -1.9413333 :EIG00091: -1.9409163 -1.9405483 -1.9377506 -1.9373919 -1.9370283 :EIG00096: -1.9369009 -1.9367813 -1.9367678 -1.9367078 -1.9365774 :EIG00101: -1.9358712 -1.9358680 -1.9358652 -1.9358637 -0.8931892 :EIG00106: -0.8923896 -0.8912752 -0.8905039 -0.8340962 -0.8340925 :EIG00111: -0.8339980 -0.8339950 -0.8016288 -0.8015883 -0.8015692 :EIG00116: -0.8014598 -0.8005854 -0.8005691 -0.8004662 -0.8004642 :EIG00121: -0.7471480 -0.7459532 -0.7415851 -0.7413388 -0.7413315 :EIG00126: -0.7392427 -0.7392414 -0.7339970 -0.7250812 -0.7229409 :EIG00131: -0.7229387 -0.7220328 -0.7205073 -0.7205062 -0.7196706 :EIG00136: -0.7195527 -0.6442097 -0.6442082 -0.6416858 -0.6416664 :EIG00141: -0.6372526 -0.6372149 -0.6322345 -0.6322201 -0.6277976 :EIG00146: -0.6277927 -0.6258210 -0.6258198 -0.6236675 -0.6236540 :EIG00151: -0.6223645 -0.6223207 -0.6200615 -0.6199440 -0.6176857 :EIG00156: -0.6174912 -0.6144553 -0.6142015 -0.6141060 -0.6119080 :EIG00161: -0.6090623 -0.6078729 -0.6042426 -0.6023625 -0.6017109 :EIG00166: -0.6014037 -0.6013437 -0.6011111 -0.6002947 -0.5980828 :EIG00171: -0.5979858 -0.5969843 -0.5964679 -0.5960797 -0.5960586 :EIG00176: -0.5947876 -0.5920156 -0.5919828 -0.5896718 -0.5896259 :EIG00181: -0.5799876 -0.5748089 -0.5740364 -0.5731637 -0.0333176 :EIG00186: -0.0333095 -0.0333082 -0.0332817 -0.0286487 -0.0286362 :EIG00191: -0.0286274 -0.0286226 0.0583949 0.0584019 0.0597148 :EIG00196: 0.0597152 0.1404238 0.1404430 0.1413008 0.1413650 :EIG00201: 0.1431649 0.1432197 0.1442014 0.1442120 0.1613221 :EIG00206: 0.1617591 0.1638462 0.1663407 0.1693382 0.1693398 :EIG00211: 0.1726997 0.1727001 0.1871954 0.1873958 0.1879496 :EIG00216: 0.1885499 0.1917641 0.1921148 0.1926131 0.1929907 :EIG00221: 0.2249205 0.2340682 0.2448107 0.2496249 0.2687172 :EIG00226: 0.2687948 0.2692716 0.2693064 0.2697300 0.2701786 :EIG00231: 0.2706981 0.2724185 0.3100159 0.3103162 0.3173823 :EIG00236: 0.3184654 0.3318086 0.3318607 0.3333538 0.3341430 :EIG00241: 0.3355971 0.3356914 0.3365067 0.3378081 0.3378872 :EIG00246: 0.3385359 0.3394145 0.3436094 0.3445682 0.3461156 :EIG00251: 0.3468748 0.3474538 0.3539492 0.3600963 0.3602224 :EIG00256: 0.3630717 0.3643176 0.3685906 0.3718428 0.3723163 :EIG00261: 0.3734608 0.3756356 0.3794728 0.3814640 0.3816041 :EIG00266: 0.3844518 0.3861477 0.3906827 0.3927515 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977652 0.3989681 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021461 0.4027113 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148154 0.4812160 :EIG00286: 0.4812510 0.4874232 0.4876068 0.4960373 0.4962349 :EIG00291: 0.5010856 0.5012834 0.5017581 0.5017735 0.5021709 :EIG00296: 0.5022393 0.5774046 0.5776979 0.5780612 0.5784523 :EIG00301: 0.5792995 0.5801940 0.5803611 0.5805401 0.6606169 :EIG00306: 0.6606314 0.6614190 0.6615496 0.6855952 0.6904272 :EIG00311: 0.6931761 0.6933421 0.7647656 0.7679551 0.7720283 :EIG00316: 0.7778172 0.7834833 0.7836825 0.7874652 0.7901614 :EIG00321: 0.7908741 0.7971459 0.8000698 0.8155266 0.8407455 :EIG00326: 0.8407790 0.8561707 0.8562332 0.8808895 0.8809623 :EIG00331: 0.8843809 0.8969179 0.9019295 0.9027055 0.9042115 :EIG00336: 0.9127611 0.9202482 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674196 0.9675805 0.9675956 0.9677936 0.9693751 :EIG00346: 0.9695706 0.9700414 0.9705065 0.9852646 1.0017437 :EIG00351: 1.0031767 1.0046684 1.0060745 1.0065271 1.0159637 :EIG00356: 1.0165667 1.0170456 1.0170710 1.0220546 1.0222927 :EIG00361: 1.0223061 1.0223803 1.0275847 1.0306410 1.0321958 :EIG00366: 1.0398945 1.0470372 1.0534114 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921088 1.1004725 1.1099163 :EIG00376: 1.1156497 1.1237266 1.1249737 1.1419225 1.1463123 :EIG00381: 1.1463731 1.1486980 1.1494053 1.1519415 1.1596141 :EIG00386: 1.1716781 1.1722439 1.1742392 1.1750683 1.1755548 :EIG00391: 1.1766490 1.1769401 1.1776101 1.1785901 1.1788259 :EIG00396: 1.1806077 1.1892181 1.1894065 1.1900299 1.1929701 :EIG00401: 1.1930104 1.1933958 1.1937951 1.1946783 1.2014058 :EIG00406: 1.2080555 1.2136308 1.2160304 1.2441305 1.2448545 :EIG00411: 1.2769014 1.2790449 1.2817687 1.2853729 1.2874004 :EIG00416: 1.2956481 1.2985680 1.3107006 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385177 1.3407836 1.3417332 1.3446651 :EIG00426: 1.3592800 1.3603444 1.3905414 1.4081767 1.4082324 :EIG00431: 1.4083400 1.4083448 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432728 1.4617344 1.4654172 1.4661014 1.4715767 :EIG00441: 1.4720390 1.4734899 1.4875441 1.4931531 1.4951300 :EIG00446: 1.4979935 1.4997815 1.5147350 1.5293017 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583236 1.5607392 1.5622447 :EIG00456: 1.5630291 1.5632116 1.5677023 1.5692605 1.5699750 :EIG00461: 1.5726792 1.5732941 1.5751041 1.5752089 1.5948406 :EIG00466: 1.5969394 1.6148307 1.6198065 1.6238501 1.6362286 :EIG00471: 1.6505706 1.6509101 1.6606216 1.6711897 1.6771350 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133804 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056191 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515393 1.8568161 1.8579726 1.8690395 1.8794947 :EIG00501: 1.8950682 1.9016389 1.9023794 1.9076950 1.9112166 :EIG00506: 1.9114465 1.9257788 1.9407358 1.9440972 1.9470048 :EIG00511: 1.9487439 1.9499829 1.9606619 1.9617350 1.9725518 :EIG00516: 1.9787574 1.9801228 1.9824907 1.9866892 1.9964404 :EIG00521: 2.0051104 2.0113795 2.0120326 2.0122302 2.0187625 :EIG00526: 2.0189830 2.0231433 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410358 2.0412010 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589163 :EIG00541: 2.0606334 2.0697570 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868184 2.0899038 2.0931706 2.0973733 2.0993029 :EIG00551: 2.1021390 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164074 2.1165691 2.1265012 :EIG00561: 2.1276941 2.1292693 2.1299265 2.1414369 2.1426959 :EIG00566: 2.1448557 2.1486836 2.1554529 2.1646422 2.1708493 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056453 :EIG00576: 2.2271994 2.2536514 2.2556467 2.2621883 2.2649455 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981218 :EIG00591: 2.2982659 2.3056891 2.3073657 2.3120467 2.3130775 :EIG00596: 2.3167562 2.3172439 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431152 2.3484460 2.3493511 2.3508345 2.3570721 :EIG00606: 2.3577005 2.3592365 2.3614929 2.3617297 2.3631053 :EIG00611: 2.3684987 2.3732381 2.3798244 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996198 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066482 2.4125240 2.4135098 2.4152637 2.4171930 :EIG00626: 2.4186599 2.4233362 2.4234352 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642554 2.4729477 2.4754662 :EIG00641: 2.4770097 2.4796628 2.4816429 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984500 -6.2984500 -6.2984473 -6.2984473 -6.2984471 -6.2984471 -6.2984447 -6.2984447 -6.2981490 -6.2981490 -6.2981489 -6.2981489 -6.2981474 -6.2981474 -6.2981474 -6.2981474 -3.8134844 -3.8134844 -3.8134585 -3.8134585 -3.8134461 -3.8134461 -3.8134194 -3.8134194 -3.8134189 -3.8134189 -3.8134085 -3.8134085 -3.8134060 -3.8134060 -3.8134017 -3.8134017 -3.8133131 -3.8133131 -3.8133079 -3.8133079 -3.8132983 -3.8132983 -3.8132907 -3.8132907 -3.8132383 -3.8132383 -3.8132330 -3.8132330 -3.8132321 -3.8132321 -3.8132313 -3.8132313 -3.8044776 -3.8044776 -3.8044645 -3.8044645 -3.8044589 -3.8044589 -3.8044532 -3.8044532 -3.8044504 -3.8044504 -3.8044477 -3.8044477 -3.8044451 -3.8044451 -3.8044301 -3.8044301 -3.7062431 -3.7062431 -3.7060850 -3.7060849 -3.7059636 -3.7059636 -3.7059410 -3.7059410 -3.7052200 -3.7052200 -3.7050975 -3.7050974 -3.7050956 -3.7050956 -3.7049324 -3.7049324 -3.5868085 -3.5868085 -3.5867875 -3.5867875 -3.5867727 -3.5867727 -3.5867527 -3.5867527 -3.5867214 -3.5867214 -3.5867115 -3.5867115 -3.5867090 -3.5867090 -3.5867059 -3.5867059 -3.5827073 -3.5827073 -3.5826928 -3.5826928 -3.5826901 -3.5826901 -3.5826579 -3.5826579 -3.5826431 -3.5826431 -3.5826351 -3.5826351 -3.5826338 -3.5826338 -3.5826321 -3.5826321 -3.5815431 -3.5815431 -3.5815346 -3.5815346 -3.5815239 -3.5815239 -3.5815220 -3.5815220 -3.5814999 -3.5814999 -3.5814880 -3.5814880 -3.5814859 -3.5814859 -3.5814803 -3.5814803 -3.5739764 -3.5739764 -3.5739641 -3.5739641 -3.5739600 -3.5739600 -3.5739556 -3.5739556 -3.5739517 -3.5739517 -3.5739487 -3.5739487 -3.5739427 -3.5739427 -3.5739214 -3.5739214 -2.8440773 -2.8440773 -2.8440212 -2.8440212 -2.8439891 -2.8439891 -2.8439297 -2.8439297 -2.8414984 -2.8414984 -2.8414561 -2.8414561 -2.8414471 -2.8414471 -2.8414359 -2.8414359 -2.8387105 -2.8387105 -2.8386500 -2.8386500 -2.8386154 -2.8386153 -2.8386020 -2.8386020 -2.8383621 -2.8383620 -2.8383512 -2.8383512 -2.8383181 -2.8383181 -2.8383040 -2.8383039 -1.9415851 -1.9415851 -1.9413320 -1.9413320 -1.9409132 -1.9409132 -1.9405431 -1.9405431 -1.9377501 -1.9377501 -1.9373897 -1.9373897 -1.9370255 -1.9370255 -1.9368993 -1.9368993 -1.9367812 -1.9367812 -1.9367676 -1.9367676 -1.9367068 -1.9367068 -1.9365744 -1.9365744 -1.9358712 -1.9358712 -1.9358680 -1.9358680 -1.9358652 -1.9358652 -1.9358637 -1.9358637 -0.8936234 -0.8936234 -0.8928250 -0.8928250 -0.8917159 -0.8917159 -0.8909513 -0.8909513 -0.8347697 -0.8347697 -0.8347667 -0.8347667 -0.8346665 -0.8346665 -0.8346651 -0.8346651 -0.8044204 -0.8044204 -0.8044050 -0.8044050 -0.8043635 -0.8043635 -0.8043213 -0.8043213 -0.7981009 -0.7981009 -0.7980705 -0.7980705 -0.7980567 -0.7980566 -0.7980432 -0.7980432 -0.7487168 -0.7487168 -0.7477086 -0.7477086 -0.7434979 -0.7434979 -0.7423187 -0.7423187 -0.7423120 -0.7423120 -0.7403299 -0.7403299 -0.7403118 -0.7403118 -0.7360581 -0.7360581 -0.7259952 -0.7259952 -0.7245928 -0.7245928 -0.7245803 -0.7245803 -0.7238142 -0.7238142 -0.7225077 -0.7225077 -0.7224669 -0.7224669 -0.7207741 -0.7207741 -0.7205636 -0.7205636 -0.6760846 -0.6760846 -0.6760801 -0.6760801 -0.6743450 -0.6743450 -0.6742917 -0.6742916 -0.6640005 -0.6640005 -0.6636390 -0.6636390 -0.6628790 -0.6628790 -0.6615413 -0.6615413 -0.6594314 -0.6594314 -0.6589922 -0.6589922 -0.6573402 -0.6573402 -0.6569183 -0.6569183 -0.6552322 -0.6552322 -0.6551349 -0.6551349 -0.6546180 -0.6546180 -0.6544657 -0.6544657 -0.6110510 -0.6110510 -0.6110477 -0.6110477 -0.6109159 -0.6109159 -0.6109136 -0.6109136 -0.5946728 -0.5946728 -0.5945423 -0.5945423 -0.5940235 -0.5940235 -0.5936223 -0.5936223 -0.5924819 -0.5924819 -0.5917520 -0.5917520 -0.5916119 -0.5916119 -0.5902599 -0.5902599 -0.5852588 -0.5852588 -0.5847230 -0.5847230 -0.5845041 -0.5845040 -0.5835803 -0.5835803 -0.5823642 -0.5823642 -0.5814366 -0.5814366 -0.5796352 -0.5796352 -0.5786337 -0.5786337 -0.5779997 -0.5779997 -0.5774485 -0.5774485 -0.5759078 -0.5759078 -0.5751558 -0.5751558 -0.5725184 -0.5725184 -0.5724426 -0.5724426 -0.5716960 -0.5716960 -0.5715996 -0.5715996 -0.5646738 -0.5646738 -0.5593533 -0.5593533 -0.5573899 -0.5573899 -0.5572760 -0.5572760 -0.0346078 -0.0346078 -0.0345988 -0.0345988 -0.0345985 -0.0345985 -0.0345759 -0.0345759 -0.0313205 -0.0313205 -0.0313101 -0.0313101 -0.0312992 -0.0312992 -0.0312982 -0.0312982 0.0589390 0.0589390 0.0589466 0.0589466 0.0603135 0.0603135 0.0603151 0.0603151 0.1326890 0.1326890 0.1326903 0.1326903 0.1329550 0.1329550 0.1329727 0.1329727 0.1462095 0.1462095 0.1462689 0.1462689 0.1464304 0.1464304 0.1464864 0.1464864 0.1579817 0.1579817 0.1583018 0.1583018 0.1600744 0.1600744 0.1621916 0.1621916 0.1725499 0.1725500 0.1727970 0.1727970 0.1734248 0.1734248 0.1739067 0.1739067 0.1748353 0.1748354 0.1755216 0.1755216 0.1757938 0.1757938 0.1758270 0.1758270 0.2055879 0.2055879 0.2059065 0.2059065 0.2064639 0.2064640 0.2069567 0.2069567 0.2285069 0.2285069 0.2366060 0.2366061 0.2455105 0.2455105 0.2490469 0.2490469 0.2603233 0.2603233 0.2607639 0.2607639 0.2628702 0.2628702 0.2650151 0.2650152 0.2730973 0.2730973 0.2733869 0.2733869 0.2740542 0.2740542 0.2743264 0.2743264 0.3098326 0.3098326 0.3101644 0.3101644 0.3169315 0.3169316 0.3180871 0.3180871 0.3312842 0.3312842 0.3317386 0.3317386 0.3333529 0.3333529 0.3338521 0.3338521 0.3338770 0.3338770 0.3344285 0.3344285 0.3357330 0.3357330 0.3369841 0.3369841 0.3387963 0.3387963 0.3394516 0.3394517 0.3401325 0.3401326 0.3442266 0.3442266 0.3447737 0.3447737 0.3455756 0.3455756 0.3465364 0.3465364 0.3474714 0.3474714 0.3542181 0.3542181 0.3583262 0.3583262 0.3586582 0.3586582 0.3615499 0.3615499 0.3626492 0.3626492 0.3691027 0.3691027 0.3719810 0.3719810 0.3723805 0.3723805 0.3734398 0.3734398 0.3756756 0.3756756 0.3779393 0.3779393 0.3799326 0.3799326 0.3807496 0.3807496 0.3842412 0.3842412 0.3846909 0.3846909 0.3906129 0.3906129 0.3920694 0.3920694 0.3925356 0.3925356 0.3946973 0.3946973 0.3949705 0.3949705 0.3969574 0.3969574 0.3970361 0.3970361 0.3989515 0.3989515 0.3999150 0.3999150 0.4001410 0.4001410 0.4009936 0.4009936 0.4021318 0.4021318 0.4037346 0.4037346 0.4081584 0.4081584 0.4083345 0.4083345 0.4147610 0.4147610 0.4148740 0.4148740 0.4707132 0.4707132 0.4771141 0.4771141 0.4848046 0.4848046 0.4885536 0.4885536 0.4903323 0.4903323 0.4939255 0.4939255 0.4985188 0.4985188 0.5006993 0.5006993 0.5085504 0.5085504 0.5094166 0.5094166 0.5125417 0.5125417 0.5159837 0.5159837 0.5613773 0.5613773 0.5619975 0.5619975 0.5625908 0.5625908 0.5627814 0.5627814 0.5922727 0.5922727 0.5929351 0.5929351 0.5934606 0.5934606 0.5935270 0.5935270 0.6645357 0.6645357 0.6645812 0.6645812 0.6653184 0.6653184 0.6653397 0.6653397 0.6900482 0.6900482 0.6951940 0.6951940 0.6982260 0.6982260 0.6985272 0.6985272 0.7647695 0.7647695 0.7683228 0.7683228 0.7720466 0.7720466 0.7779816 0.7779816 0.7839759 0.7839759 0.7864771 0.7864771 0.7918227 0.7918227 0.7945419 0.7945419 0.7949969 0.7949969 0.7972055 0.7972055 0.8014902 0.8014902 0.8155716 0.8155716 0.8408031 0.8408031 0.8408533 0.8408533 0.8563041 0.8563041 0.8563809 0.8563809 0.8810611 0.8810611 0.8811530 0.8811530 0.8843719 0.8843719 0.8968501 0.8968501 0.9021297 0.9021297 0.9029173 0.9029173 0.9042188 0.9042188 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583026 0.9583026 0.9673981 0.9673982 0.9675712 0.9675712 0.9676330 0.9676330 0.9677839 0.9677839 0.9732408 0.9732408 0.9734713 0.9734713 0.9739564 0.9739564 0.9744125 0.9744125 0.9852826 0.9852826 1.0017095 1.0017095 1.0031894 1.0031894 1.0045655 1.0045655 1.0059156 1.0059156 1.0064992 1.0064992 1.0159052 1.0159052 1.0160256 1.0160256 1.0173408 1.0173408 1.0182416 1.0182416 1.0221743 1.0221743 1.0223473 1.0223473 1.0225882 1.0225882 1.0226540 1.0226540 1.0277265 1.0277265 1.0307243 1.0307243 1.0324191 1.0324191 1.0401028 1.0401028 1.0473284 1.0473284 1.0535709 1.0535709 1.0563148 1.0563148 1.0564882 1.0564882 1.0772435 1.0772435 1.0779071 1.0779071 1.0921001 1.0921001 1.1004645 1.1004645 1.1098838 1.1098838 1.1155693 1.1155693 1.1228952 1.1228952 1.1257714 1.1257714 1.1420461 1.1420461 1.1461004 1.1461004 1.1462477 1.1462477 1.1488800 1.1488800 1.1496309 1.1496309 1.1523897 1.1523897 1.1598410 1.1598410 1.1717190 1.1717190 1.1722187 1.1722187 1.1742974 1.1742974 1.1747568 1.1747568 1.1757905 1.1757905 1.1768096 1.1768096 1.1768475 1.1768475 1.1777533 1.1777533 1.1787445 1.1787445 1.1789252 1.1789252 1.1806573 1.1806573 1.1890448 1.1890448 1.1893710 1.1893710 1.1900390 1.1900390 1.1927854 1.1927854 1.1931392 1.1931392 1.1934372 1.1934372 1.1938564 1.1938564 1.1948872 1.1948872 1.2014063 1.2014063 1.2083371 1.2083371 1.2134920 1.2134920 1.2163823 1.2163823 1.2440761 1.2440761 1.2449894 1.2449894 1.2768952 1.2768952 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107148 1.3107148 1.3244635 1.3244635 1.3273760 1.3273760 1.3351803 1.3351803 1.3384869 1.3384869 1.3408079 1.3408079 1.3417540 1.3417540 1.3446841 1.3446841 1.3592591 1.3592591 1.3603446 1.3603446 1.3905578 1.3905578 1.4082213 1.4082213 1.4082343 1.4082343 1.4083779 1.4083779 1.4083949 1.4083949 1.4222000 1.4222000 1.4222953 1.4222953 1.4401044 1.4401044 1.4426328 1.4426328 1.4603813 1.4603813 1.4656071 1.4656071 1.4665592 1.4665592 1.4699827 1.4699827 1.4713430 1.4713430 1.4721222 1.4721222 1.4825744 1.4825744 1.4877695 1.4877695 1.4938591 1.4938591 1.4948271 1.4948271 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043814.0399 1.0272 1.0271 1.0246 0.6742 1.2465 0.7313 1.2701 1.2702 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0316 -6.1729 5.8425 -3.1100 0.2311 -0.3421 14.0001 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1361 0.1979 0.1313 0.2154 4.8127 0.4229 0.0398 0.2524 QXX QXY QYY QZZ UP TO R :VZZ001: -2.31338 -0.00195 -2.32721 4.64059 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233114 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043814.0399 1.0272 1.0271 1.0246 0.6742 1.2465 0.7313 1.2701 1.2702 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0320 -6.1717 5.8428 -3.1098 0.2317 -0.3414 14.0001 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1356 0.1976 0.1311 0.2158 4.8122 0.4228 0.0398 0.2522 QXX QXY QYY QZZ UP TO R :VZZ002: -2.31648 0.00196 -2.32440 4.64088 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537837 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9185 -1.9329 5.2499 -0.6199 0.0107 -0.4302 0.0016 -0.5771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.2946 0.1581 0.2966 0.1500 0.2797 0.0126 0.2824 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20266 3.28225 3.18487 -6.38753 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538069 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9184 -1.9327 5.2502 -0.6196 0.0106 -0.4343 0.0016 -0.5747 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0334 0.2958 0.1579 0.2966 0.1505 0.2803 0.0126 0.2818 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18507 3.31122 3.21217 -6.39724 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537844 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7791 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9186 -1.9329 5.2498 -0.6199 0.0107 -0.4307 0.0016 -0.5736 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0334 0.2950 0.1583 0.2961 0.1500 0.2796 0.0126 0.2819 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20508 -3.28118 3.18327 -6.38835 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538108 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9185 -1.9327 5.2502 -0.6196 0.0107 -0.4302 0.0016 -0.5766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0334 0.2959 0.1579 0.2971 0.1504 0.2804 0.0126 0.2818 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18709 -3.31080 3.21023 -6.39733 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568899 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6692 -0.7115 0.1658 -0.1328 0.0030 -1.1214 0.0007 -1.5214 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0282 0.2175 3.6872 0.2574 0.0111 0.3772 0.0027 0.3889 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80967 0.07768 -3.80908 7.61875 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568984 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6693 -0.7112 0.1655 -0.1333 0.0030 -1.1158 0.0007 -1.5162 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0280 0.2170 3.6877 0.2578 0.0111 0.3775 0.0027 0.3892 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82919 0.04524 -3.83729 7.66648 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568893 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6693 -0.7114 0.1722 -0.1288 0.0030 -1.1179 0.0007 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0281 0.2167 3.6809 0.2573 0.0111 0.3769 0.0027 0.3887 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80773 -0.04704 -3.80984 7.61757 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568990 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2085 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6692 -0.7113 0.1634 -0.1344 0.0030 -1.1179 0.0007 -1.5184 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0281 0.2188 3.6898 0.2577 0.0111 0.3779 0.0027 0.3894 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82867 -0.07863 -3.83716 7.66582 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697120 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6575 -0.8116 0.2201 -0.1704 0.0063 -1.6504 0.0018 -2.1866 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0370 0.2609 3.7310 0.2750 0.0317 0.4258 0.0079 0.3952 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13112 -8.36066 3.13061 -6.26173 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697126 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6574 -0.8116 0.2199 -0.1707 0.0063 -1.6541 0.0018 -2.1877 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0370 0.2617 3.7313 0.2756 0.0318 0.4258 0.0079 0.3952 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13091 -8.36114 3.13028 -6.26119 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.014743 :SUM : SUM OF EIGENVALUES = -766.006938959 :XSUM : SUM OF EIGENVALUES = -766.584615687 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1264800276 Phidc= 93.8764104453 Eimp-TrlogGimp= -42.9969208064 Tr(Sigma*G)/2-Phidc= -50.7499304177 = 17.5248896175 sum_i Sigma_oo(i)*n(i)/2= 43.3665682567 *n/2= 44.1065343362 :EORB -29.8404113095 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.946036241 0.000000000 0.000000000 23.946036241 :1S 001: 1S -5586.651360560 Ry :2S 001: 2S -975.842865184 Ry :2PP001: 2P* -934.623351215 Ry :2P 001: 2P -814.978674996 Ry :3S 001: 3S -227.562210003 Ry :3PP001: 3P* -209.124539727 Ry :3P 001: 3P -182.925101636 Ry :3DD001: 3D* -152.196871578 Ry :3D 001: 3D -146.536153964 Ry :4S 001: 4S -47.857681200 Ry :4PP001: 4P* -40.081490210 Ry :4P 001: 4P -33.885019329 Ry :4DD001: 4D* -21.153491951 Ry :4D 001: 4D -20.003338340 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.123672535 0.000000000 0.000000000 -24.123672535 :1S 002: 1S -5586.651375245 Ry :2S 002: 2S -975.842880763 Ry :2PP002: 2P* -934.623366603 Ry :2P 002: 2P -814.978690506 Ry :3S 002: 3S -227.562225901 Ry :3PP002: 3P* -209.124555663 Ry :3P 002: 3P -182.925117434 Ry :3DD002: 3D* -152.196887555 Ry :3D 002: 3D -146.536169920 Ry :4S 002: 4S -47.857692118 Ry :4PP002: 4P* -40.081501025 Ry :4P 002: 4P -33.885029307 Ry :4DD002: 4D* -21.153501698 Ry :4D 002: 4D -20.003347828 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.507927378 0.000000000 0.000000000 94.507927378 :1S 003: 1S -1169.832099225 Ry :2S 003: 2S -157.442736557 Ry :2PP003: 2P* -143.181002966 Ry :2P 003: 2P -138.152992659 Ry :3S 003: 3S -23.441583835 Ry :3PP003: 3P* -18.262805197 Ry :3P 003: 3P -17.492041719 Ry :3DD003: 3D* -8.405198262 Ry :3D 003: 3D -8.270704010 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.788848353 0.000000000 0.000000000 86.788848353 :1S 004: 1S -1169.831817713 Ry :2S 004: 2S -157.442439414 Ry :2PP004: 2P* -143.180707276 Ry :2P 004: 2P -138.152696684 Ry :3S 004: 3S -23.441283987 Ry :3PP004: 3P* -18.262505181 Ry :3P 004: 3P -17.491741529 Ry :3DD004: 3D* -8.404896925 Ry :3D 004: 3D -8.270402610 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.701974517 0.000000000 0.000000000 94.701974517 :1S 005: 1S -1169.832098831 Ry :2S 005: 2S -157.442736128 Ry :2PP005: 2P* -143.181002528 Ry :2P 005: 2P -138.152992224 Ry :3S 005: 3S -23.441583814 Ry :3PP005: 3P* -18.262805174 Ry :3P 005: 3P -17.492041708 Ry :3DD005: 3D* -8.405198224 Ry :3D 005: 3D -8.270703976 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.674021607 0.000000000 0.000000000 86.674021607 :1S 006: 1S -1169.831815914 Ry :2S 006: 2S -157.442438252 Ry :2PP006: 2P* -143.180705999 Ry :2P 006: 2P -138.152695426 Ry :3S 006: 3S -23.441284067 Ry :3PP006: 3P* -18.262505251 Ry :3P 006: 3P -17.491741632 Ry :3DD006: 3D* -8.404896995 Ry :3D 006: 3D -8.270402692 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.762067659 0.000000000 0.000000000 265.762067659 :1S 007: 1S -36.591512129 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586531462 0.000000000 0.000000000 266.586531462 :1S 008: 1S -36.591308129 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786758280 0.000000000 0.000000000 265.786758280 :1S 009: 1S -36.591527080 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.570645650 0.000000000 0.000000000 266.570645650 :1S 010: 1S -36.591318941 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643979912 -180.050356587 -180.061573125 -1.804295427 :1S 011: 1S -36.638237216 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634541682 -180.055485994 -180.043078538 1.806004335 :1S 012: 1S -36.638237017 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.718358 0.000000 5496469.111573 5504166.829931 :RTO002: 2 7697.711693 0.000000 5496469.115895 5504166.827588 :RTO003: 3 163.938027 0.000000 72195.838600 72359.776627 :RTO004: 4 163.918193 0.000000 72195.839384 72359.757577 :RTO005: 5 163.937805 0.000000 72195.838584 72359.776389 :RTO006: 6 163.917917 0.000000 72195.839317 72359.757234 :RTO007: 7 15.118807 0.000000 304.084544 319.203351 :RTO008: 8 15.117679 0.000000 304.084640 319.202319 :RTO009: 9 15.118738 0.000000 304.084552 319.203290 :RTO010: 10 15.117772 0.000000 304.084637 319.202409 :RTO011: 11 14.964627 0.000000 304.065512 319.030139 :RTO012: 12 14.964611 0.000000 304.065513 319.030124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2852468 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2331016 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2331008 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376638 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378960 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376710 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379354 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688990 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689836 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688933 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689903 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971197 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971260 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01175 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378833 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376578 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378876 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688781 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689617 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688718 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689551 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003748 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003538 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000049 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000155 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000083 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000370 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000176 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000237 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000249 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000345 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000311 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000365 :DIS : CHARGE DISTANCE ( 0.0003748 for atom 1 spin 1) 0.0000736 :BIG check (qbig,qrms,qtot) 0.125D-03 0.990D-04 0.736D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 43 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 4.082E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 1.400E-04 % Step History 1 1.8778E-02 2.4383E+00 9.5231E-02 1.0000E+00 2 1.4815E-02 2.3963E-01 3.6427E-02 1.0000E+00 3 1.5796E-02 6.5741E-01 1.6425E-01 1.0000E+00 4 1.9896E-02 2.6870E+00 2.2854E-01 1.0000E+00 5 1.6163E-02 3.1527E+00 8.9286E-02 1.0000E+00 6 1.2500E-02 1.3904E+00 2.9449E-02 1.0000E+00 7 1.2500E-02 2.8661E-01 2.2207E-02 1.0000E+00 8 1.2500E-02 2.8661E-01 7.5940E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 35 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 6.853258E-04 0.000000E+00 7.275608E-05 5.881302E+00 5.881252E+00 0.000000E+00 2 1.336221E-04 0.000000E+00 -5.324520E-05 1.918835E+00 1.919313E+00 0.000000E+00 3 -4.754350E-05 3.483092E-05 5.690446E-04 1.186780E-01 1.190554E-01 0.000000E+00 4 -4.754350E-05 -3.483092E-05 -5.099947E-05 6.920728E-02 6.916920E-02 0.000000E+00 5 5.752476E-05 0.000000E+00 3.932928E-04 7.207669E-03 7.267666E-03 0.000000E+00 6 4.442191E-05 0.000000E+00 -5.302376E-05 3.248635E-03 3.248857E-03 0.000000E+00 7 8.065443E-07 0.000000E+00 -9.261972E-07 2.831760E-04 2.845882E-04 0.000000E+00 8 -5.839401E-07 0.000000E+00 -5.086870E-05 1.238009E-03 1.234894E-03 0.000000E+00 :INFO : / 0.566D+03 0.858D+04 :INFO : Ratio Explained 1.387E-06 Expected diagonalization 5.4232E+00 2.5000E-04 :INFO : Singular value 5.881E+00 Weight 1.000E+00 Projections 1.181E-03 -7.057E-04 :INFO : Singular value 1.919E+00 Weight 1.000E+00 Projections -3.169E-03 9.479E-05 :INFO : Singular value 1.191E-01 Weight 1.000E+00 Projections 6.762E-05 -1.616E-04 :INFO : Singular value 6.917E-02 Weight 1.000E+00 Projections 7.068E-04 9.725E-04 :INFO : Singular value 7.268E-03 Weight 9.988E-01 Projections 1.994E-04 -3.058E-04 :INFO : Singular value 3.249E-03 Weight 9.941E-01 Projections 3.872E-03 1.867E-03 :INFO : Singular value 1.235E-03 Weight 9.606E-01 Projections -6.344E-04 -4.615E-03 :INFO : Singular value 2.846E-04 Weight 5.644E-01 Projections -6.645E-04 1.210E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 87.46 9.412E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 162.07 2.309E+03 :INFOA : Angle MSEC to MSR1 Cauchy -0.02 :INFO : Bounds 0.155D-01 0.200D+00 0.106D+01 0.155D-01 :DIRM : MEMORY 8/8 RESCALE 4.30 RED 0.516 PRED 0.076 NEXT 0.141 COND 4.85E-01 :INFOA : Angle MSEC to MSR1 Full 21.83 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.926E-06 |PRATT|= 1.311E-03 ANGLE= 86.1 DEGREES :DIRQ : |MSR1|= 3.279E-06 |PRATT|= 1.183E-03 ANGLE= 82.3 DEGREES :DIR : |MSR1|= 3.803E-06 |PRATT|= 1.766E-03 ANGLE= 84.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.015 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711790 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376580 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378879 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688782 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689619 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688720 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689553 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.29928225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.788 0.000 0.000 -6.788 partial forces :FOR002: 2.ATOM 6.853 0.000 0.000 6.853 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.831 0.000 0.000 2.831 partial forces :FOR006: 6.ATOM 2.547 0.000 0.000 2.547 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.828 0.000 0.000 -83.828 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.807 0.000 0.000 -83.807 partial forces :FOR011: 11.ATOM 84.666 59.867 59.863 0.829 partial forces :FOR012: 12.ATOM 84.656 59.857 59.860 -0.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.788 partial forces :FCA002: 2.ATOM 0.000 0.000 6.853 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.831 partial forces :FCA006: 6.ATOM 0.000 0.000 2.547 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.828 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.807 partial forces :FCA011: 11.ATOM 59.867 59.863 0.829 partial forces :FCA012: 12.ATOM 59.857 59.860 -0.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.788411846 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.852763558 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.844207722 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532658158 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.830852319 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547417748 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.180864521 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828294328 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207572660 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.806512915 partial forces :FGL011: 11.ATOM 59.866529252 59.863225222 0.829433565 partial forces :FGL012: 12.ATOM 59.856817921 59.859557631 -0.826004471 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE125:125. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53401 *10**21 V / m**2 V20 TOT/SRF= 3.92656 -0.07047 V22 TOT/SRF= 0.00828 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25873 -0.00193 0.00000 -2.25851 0.00000 0.00000 -0.00193 -2.27528 0.00000 0.00000 -2.27550 0.00000 0.00000 0.00000 4.53401 0.00000 0.00000 4.53401 MAIN DIRECTIONS OF THE EFG 1.0000 0.1150 0.0000 -0.1150 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00375 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52373 *10**21 V / m**2 V20 TOT/SRF= 3.91766 -0.07050 V22 TOT/SRF= 0.00263 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25923 0.00195 0.00000 -2.25859 0.00000 0.00000 0.00195 -2.26449 0.00000 0.00000 -2.26514 0.00000 0.00000 0.00000 4.52373 0.00000 0.00000 4.52373 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3301 0.0000 0.3301 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.3 :ETA002: ASYMM. ETA = 0.00145 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00863 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21607 3.30285 0.00000 6.51031 0.00000 0.00000 3.30285 3.19881 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54375 *10**21 V / m**2 V20 TOT/SRF= -5.56356 -0.03583 V22 TOT/SRF= -0.01320 -0.00009 V22M TOT/SRF= 3.33161 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33161 0.00000 -0.11951 0.00000 0.00000 3.33161 3.22532 0.00000 0.00000 6.54375 0.00000 0.00000 0.00000 -6.42424 0.00000 0.00000 -6.42424 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50918 *10**21 V / m**2 V20 TOT/SRF= -5.55574 -0.03580 V22 TOT/SRF= 0.01137 0.00009 V22M TOT/SRF= -3.30155 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30155 0.00000 6.50918 0.00000 0.00000 -3.30155 3.19624 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41522 0.00000 0.00000 -6.41522 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01211 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20031 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22454 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24792 *10**21 V / m**2 V20 TOT/SRF= 7.14291 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12414 0.07796 0.00000 -4.20192 0.00000 0.00000 0.07796 -4.12378 0.00000 0.00000 -4.04600 0.00000 0.00000 0.00000 8.24792 0.00000 0.00000 8.24792 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29614 *10**21 V / m**2 V20 TOT/SRF= 7.18467 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14412 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19395 0.00000 0.00000 0.00000 8.29614 0.00000 0.00000 8.29614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24719 *10**21 V / m**2 V20 TOT/SRF= 7.14227 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12224 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24719 0.00000 0.00000 8.24719 MAIN DIRECTIONS OF THE EFG 1.0000 0.9720 0.0000 -0.9720 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29500 *10**21 V / m**2 V20 TOT/SRF= 7.18368 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14351 -0.07894 0.00000 -4.06846 0.00000 0.00000 -0.07894 -4.15149 0.00000 0.00000 -4.22654 0.00000 0.00000 0.00000 8.29500 0.00000 0.00000 8.29500 MAIN DIRECTIONS OF THE EFG 1.0000 0.9507 0.0000 -0.9507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75663 *10**21 V / m**2 V20 TOT/SRF= -5.94860 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32216 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43456 -9.32216 -0.07626 12.75663 0.00000 0.00000 -9.32216 3.43430 -0.11411 0.00000 -5.86960 0.00000 -0.07626 -0.11411 -6.86886 0.00000 0.00000 -6.88703 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75674 *10**21 V / m**2 V20 TOT/SRF= -5.94804 -0.47971 V22 TOT/SRF= 0.00043 -0.00000 V22M TOT/SRF= -9.32259 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43454 -9.32259 0.07428 12.75674 0.00000 0.00000 -9.32259 3.43367 0.11664 0.00000 -5.87023 0.00000 0.07428 0.11664 -6.86821 0.00000 0.00000 -6.88651 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.728722853 0.000000000 0.000000000 -30.728722853 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.977889107 0.000000000 0.000000000 30.977889107 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.665068629 0.000000000 0.000000000 -91.665068629 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.254529213 0.000000000 0.000000000 -84.254529213 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.868712916 0.000000000 0.000000000 -91.868712916 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.128059510 0.000000000 0.000000000 -84.128059510 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.944040066 0.000000000 0.000000000 -348.944040066 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.415432427 0.000000000 0.000000000 -350.415432427 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994918578 0.000000000 0.000000000 -348.994918578 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.378590697 0.000000000 0.000000000 -350.378590697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309438370 239.916904118 239.924651072 2.633608412 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.290939620 239.912446149 239.902960928 -2.632342950 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254493E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254493E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254492E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254492E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534004E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534004E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540119E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540119E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534057E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534057E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540041E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540041E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234612E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234612E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212404E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212404E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234903E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234903E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212452E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212452E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444529E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444529E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444514E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444514E-02 :DEN : DENSITY INTEGRAL = -154607.59257794 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 155 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 155 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 173 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 167 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 170 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 196 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 188 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984504 -6.2984477 -6.2984475 -6.2984451 -6.2981493 :EIG00006: -6.2981492 -6.2981478 -6.2981477 -3.6852840 -3.6852720 :EIG00011: -3.6852703 -3.6852652 -3.6852563 -3.6852550 -3.6852379 :EIG00016: -3.6852348 -3.6851907 -3.6851881 -3.6851875 -3.6851847 :EIG00021: -3.6851768 -3.6851720 -3.6851702 -3.6851695 -3.6851272 :EIG00026: -3.6850919 -3.6850758 -3.6850741 -3.6850677 -3.6850510 :EIG00031: -3.6850503 -3.6850353 -3.6784817 -3.6784764 -3.6784733 :EIG00036: -3.6784621 -3.6784374 -3.6784290 -3.6784279 -3.6784257 :EIG00041: -3.6771363 -3.6771237 -3.6771191 -3.6771161 -3.6771143 :EIG00046: -3.6771090 -3.6771053 -3.6771034 -3.6771020 -3.6771004 :EIG00051: -3.6770968 -3.6770951 -3.6770879 -3.6770821 -3.6770792 :EIG00056: -3.6770779 -3.6681559 -3.6681550 -3.6681529 -3.6681460 :EIG00061: -3.6681437 -3.6681304 -3.6681113 -3.6680900 -3.1244010 :EIG00066: -3.1243973 -3.1243964 -3.1243909 -3.1243760 -3.1243715 :EIG00071: -3.1243654 -3.1243594 -3.1230672 -3.1230652 -3.1230374 :EIG00076: -3.1230362 -3.1230263 -3.1230192 -3.1230191 -3.1230087 :EIG00081: -3.1184705 -3.1184436 -3.1184373 -3.1184039 -3.1183795 :EIG00086: -3.1183794 -3.1183617 -3.1183616 -1.9415852 -1.9413331 :EIG00091: -1.9409162 -1.9405481 -1.9377505 -1.9373918 -1.9370282 :EIG00096: -1.9369009 -1.9367812 -1.9367676 -1.9367077 -1.9365773 :EIG00101: -1.9358711 -1.9358679 -1.9358650 -1.9358635 -0.8931894 :EIG00106: -0.8923898 -0.8912755 -0.8905041 -0.8340964 -0.8340927 :EIG00111: -0.8339982 -0.8339953 -0.8016290 -0.8015886 -0.8015694 :EIG00116: -0.8014600 -0.8005857 -0.8005693 -0.8004664 -0.8004644 :EIG00121: -0.7471479 -0.7459530 -0.7415849 -0.7413387 -0.7413313 :EIG00126: -0.7392426 -0.7392413 -0.7339969 -0.7250810 -0.7229407 :EIG00131: -0.7229386 -0.7220327 -0.7205071 -0.7205061 -0.7196705 :EIG00136: -0.7195526 -0.6442096 -0.6442081 -0.6416857 -0.6416663 :EIG00141: -0.6372525 -0.6372148 -0.6322344 -0.6322200 -0.6277975 :EIG00146: -0.6277926 -0.6258210 -0.6258197 -0.6236674 -0.6236539 :EIG00151: -0.6223643 -0.6223206 -0.6200614 -0.6199439 -0.6176855 :EIG00156: -0.6174911 -0.6144552 -0.6142014 -0.6141059 -0.6119079 :EIG00161: -0.6090623 -0.6078728 -0.6042425 -0.6023625 -0.6017109 :EIG00166: -0.6014036 -0.6013436 -0.6011110 -0.6002946 -0.5980827 :EIG00171: -0.5979857 -0.5969842 -0.5964678 -0.5960796 -0.5960586 :EIG00176: -0.5947875 -0.5920155 -0.5919827 -0.5896717 -0.5896259 :EIG00181: -0.5799876 -0.5748088 -0.5740363 -0.5731636 -0.0333178 :EIG00186: -0.0333097 -0.0333085 -0.0332820 -0.0286490 -0.0286364 :EIG00191: -0.0286277 -0.0286229 0.0583946 0.0584017 0.0597145 :EIG00196: 0.0597149 0.1404236 0.1404428 0.1413007 0.1413648 :EIG00201: 0.1431647 0.1432196 0.1442012 0.1442118 0.1613221 :EIG00206: 0.1617591 0.1638462 0.1663407 0.1693382 0.1693398 :EIG00211: 0.1726997 0.1727001 0.1871951 0.1873955 0.1879494 :EIG00216: 0.1885496 0.1917638 0.1921146 0.1926129 0.1929905 :EIG00221: 0.2249204 0.2340681 0.2448105 0.2496248 0.2687171 :EIG00226: 0.2687947 0.2692715 0.2693063 0.2697299 0.2701785 :EIG00231: 0.2706980 0.2724184 0.3100158 0.3103161 0.3173821 :EIG00236: 0.3184653 0.3318087 0.3318608 0.3333536 0.3341430 :EIG00241: 0.3355969 0.3356912 0.3365066 0.3378079 0.3378872 :EIG00246: 0.3385359 0.3394144 0.3436092 0.3445681 0.3461155 :EIG00251: 0.3468747 0.3474537 0.3539490 0.3600963 0.3602224 :EIG00256: 0.3630717 0.3643175 0.3685906 0.3718429 0.3723163 :EIG00261: 0.3734608 0.3756356 0.3794727 0.3814639 0.3816041 :EIG00266: 0.3844518 0.3861476 0.3906828 0.3927515 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977653 0.3989682 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021462 0.4027114 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148154 0.4812160 :EIG00286: 0.4812510 0.4874231 0.4876068 0.4960373 0.4962349 :EIG00291: 0.5010856 0.5012834 0.5017578 0.5017732 0.5021706 :EIG00296: 0.5022391 0.5774044 0.5776977 0.5780610 0.5784521 :EIG00301: 0.5792993 0.5801938 0.5803609 0.5805399 0.6606167 :EIG00306: 0.6606311 0.6614187 0.6615493 0.6855951 0.6904270 :EIG00311: 0.6931759 0.6933419 0.7647657 0.7679551 0.7720283 :EIG00316: 0.7778172 0.7834833 0.7836826 0.7874651 0.7901613 :EIG00321: 0.7908741 0.7971460 0.8000699 0.8155267 0.8407456 :EIG00326: 0.8407791 0.8561708 0.8562333 0.8808896 0.8809624 :EIG00331: 0.8843809 0.8969179 0.9019296 0.9027056 0.9042115 :EIG00336: 0.9127611 0.9202482 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674197 0.9675806 0.9675956 0.9677936 0.9693748 :EIG00346: 0.9695703 0.9700411 0.9705062 0.9852646 1.0017437 :EIG00351: 1.0031767 1.0046684 1.0060745 1.0065271 1.0159638 :EIG00356: 1.0165667 1.0170457 1.0170710 1.0220546 1.0222927 :EIG00361: 1.0223062 1.0223804 1.0275848 1.0306409 1.0321959 :EIG00366: 1.0398946 1.0470372 1.0534113 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921089 1.1004726 1.1099164 :EIG00376: 1.1156497 1.1237266 1.1249737 1.1419225 1.1463123 :EIG00381: 1.1463732 1.1486981 1.1494053 1.1519415 1.1596142 :EIG00386: 1.1716782 1.1722440 1.1742393 1.1750684 1.1755549 :EIG00391: 1.1766491 1.1769401 1.1776101 1.1785901 1.1788259 :EIG00396: 1.1806077 1.1892181 1.1894065 1.1900300 1.1929701 :EIG00401: 1.1930104 1.1933959 1.1937952 1.1946783 1.2014058 :EIG00406: 1.2080555 1.2136309 1.2160304 1.2441306 1.2448545 :EIG00411: 1.2769015 1.2790450 1.2817688 1.2853730 1.2874004 :EIG00416: 1.2956481 1.2985680 1.3107006 1.3244891 1.3274422 :EIG00421: 1.3351365 1.3385178 1.3407836 1.3417333 1.3446651 :EIG00426: 1.3592800 1.3603444 1.3905414 1.4081765 1.4082322 :EIG00431: 1.4083398 1.4083446 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432729 1.4617344 1.4654173 1.4661013 1.4715767 :EIG00441: 1.4720391 1.4734899 1.4875441 1.4931530 1.4951300 :EIG00446: 1.4979935 1.4997816 1.5147349 1.5293017 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583235 1.5607391 1.5622447 :EIG00456: 1.5630290 1.5632115 1.5677022 1.5692605 1.5699749 :EIG00461: 1.5726791 1.5732940 1.5751040 1.5752088 1.5948406 :EIG00466: 1.5969393 1.6148307 1.6198064 1.6238501 1.6362286 :EIG00471: 1.6505705 1.6509101 1.6606215 1.6711897 1.6771351 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133804 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515392 1.8568161 1.8579726 1.8690394 1.8794947 :EIG00501: 1.8950681 1.9016389 1.9023794 1.9076950 1.9112165 :EIG00506: 1.9114465 1.9257788 1.9407358 1.9440972 1.9470048 :EIG00511: 1.9487439 1.9499829 1.9606619 1.9617349 1.9725518 :EIG00516: 1.9787574 1.9801227 1.9824907 1.9866892 1.9964405 :EIG00521: 2.0051105 2.0113795 2.0120326 2.0122302 2.0187625 :EIG00526: 2.0189829 2.0231433 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410358 2.0412011 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589164 :EIG00541: 2.0606333 2.0697570 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868185 2.0899038 2.0931706 2.0973734 2.0993029 :EIG00551: 2.1021390 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164074 2.1165690 2.1265011 :EIG00561: 2.1276941 2.1292693 2.1299265 2.1414368 2.1426959 :EIG00566: 2.1448557 2.1486836 2.1554529 2.1646422 2.1708493 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056454 :EIG00576: 2.2271994 2.2536514 2.2556466 2.2621883 2.2649456 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981219 :EIG00591: 2.2982659 2.3056891 2.3073657 2.3120467 2.3130775 :EIG00596: 2.3167563 2.3172440 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431152 2.3484460 2.3493511 2.3508345 2.3570721 :EIG00606: 2.3577006 2.3592365 2.3614929 2.3617297 2.3631053 :EIG00611: 2.3684987 2.3732381 2.3798245 2.3812824 2.3886452 :EIG00616: 2.3923429 2.3996198 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066483 2.4125240 2.4135098 2.4152636 2.4171930 :EIG00626: 2.4186599 2.4233362 2.4234353 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629456 2.4639000 2.4642555 2.4729477 2.4754662 :EIG00641: 2.4770097 2.4796628 2.4816430 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984504 -6.2984504 -6.2984477 -6.2984477 -6.2984475 -6.2984475 -6.2984451 -6.2984451 -6.2981493 -6.2981493 -6.2981492 -6.2981492 -6.2981478 -6.2981478 -6.2981477 -6.2981477 -3.8134849 -3.8134849 -3.8134591 -3.8134591 -3.8134467 -3.8134467 -3.8134200 -3.8134200 -3.8134195 -3.8134195 -3.8134090 -3.8134089 -3.8134066 -3.8134066 -3.8134024 -3.8134024 -3.8133137 -3.8133137 -3.8133085 -3.8133085 -3.8132989 -3.8132989 -3.8132913 -3.8132913 -3.8132389 -3.8132389 -3.8132336 -3.8132336 -3.8132327 -3.8132327 -3.8132319 -3.8132319 -3.8044782 -3.8044782 -3.8044649 -3.8044649 -3.8044593 -3.8044593 -3.8044539 -3.8044539 -3.8044511 -3.8044511 -3.8044483 -3.8044483 -3.8044457 -3.8044457 -3.8044308 -3.8044308 -3.7062434 -3.7062434 -3.7060854 -3.7060853 -3.7059640 -3.7059639 -3.7059413 -3.7059413 -3.7052204 -3.7052203 -3.7050978 -3.7050978 -3.7050960 -3.7050959 -3.7049328 -3.7049327 -3.5868090 -3.5868090 -3.5867881 -3.5867881 -3.5867733 -3.5867733 -3.5867533 -3.5867533 -3.5867220 -3.5867220 -3.5867121 -3.5867121 -3.5867095 -3.5867095 -3.5867065 -3.5867065 -3.5827079 -3.5827079 -3.5826933 -3.5826933 -3.5826906 -3.5826906 -3.5826584 -3.5826584 -3.5826437 -3.5826437 -3.5826356 -3.5826356 -3.5826344 -3.5826344 -3.5826327 -3.5826327 -3.5815436 -3.5815436 -3.5815351 -3.5815351 -3.5815244 -3.5815244 -3.5815226 -3.5815226 -3.5815005 -3.5815005 -3.5814886 -3.5814886 -3.5814865 -3.5814865 -3.5814809 -3.5814809 -3.5739769 -3.5739769 -3.5739645 -3.5739645 -3.5739605 -3.5739605 -3.5739563 -3.5739563 -3.5739522 -3.5739522 -3.5739493 -3.5739493 -3.5739433 -3.5739433 -3.5739220 -3.5739220 -2.8440776 -2.8440776 -2.8440215 -2.8440215 -2.8439894 -2.8439894 -2.8439300 -2.8439300 -2.8414987 -2.8414987 -2.8414565 -2.8414565 -2.8414475 -2.8414475 -2.8414362 -2.8414362 -2.8387109 -2.8387108 -2.8386503 -2.8386503 -2.8386157 -2.8386157 -2.8386023 -2.8386023 -2.8383624 -2.8383623 -2.8383516 -2.8383515 -2.8383184 -2.8383184 -2.8383043 -2.8383043 -1.9415849 -1.9415849 -1.9413319 -1.9413319 -1.9409131 -1.9409131 -1.9405430 -1.9405430 -1.9377500 -1.9377500 -1.9373896 -1.9373896 -1.9370254 -1.9370254 -1.9368992 -1.9368992 -1.9367811 -1.9367811 -1.9367675 -1.9367675 -1.9367066 -1.9367066 -1.9365742 -1.9365742 -1.9358711 -1.9358711 -1.9358679 -1.9358679 -1.9358650 -1.9358650 -1.9358635 -1.9358635 -0.8936236 -0.8936236 -0.8928252 -0.8928252 -0.8917162 -0.8917162 -0.8909516 -0.8909516 -0.8347699 -0.8347699 -0.8347669 -0.8347669 -0.8346668 -0.8346667 -0.8346653 -0.8346653 -0.8044206 -0.8044206 -0.8044052 -0.8044052 -0.8043637 -0.8043637 -0.8043216 -0.8043216 -0.7981011 -0.7981011 -0.7980707 -0.7980707 -0.7980569 -0.7980569 -0.7980434 -0.7980434 -0.7487167 -0.7487167 -0.7477084 -0.7477084 -0.7434977 -0.7434977 -0.7423185 -0.7423185 -0.7423119 -0.7423119 -0.7403298 -0.7403298 -0.7403117 -0.7403117 -0.7360580 -0.7360580 -0.7259951 -0.7259951 -0.7245927 -0.7245927 -0.7245802 -0.7245802 -0.7238141 -0.7238141 -0.7225076 -0.7225076 -0.7224668 -0.7224668 -0.7207740 -0.7207740 -0.7205635 -0.7205635 -0.6760845 -0.6760845 -0.6760800 -0.6760800 -0.6743449 -0.6743449 -0.6742915 -0.6742915 -0.6640004 -0.6640004 -0.6636389 -0.6636389 -0.6628789 -0.6628789 -0.6615412 -0.6615412 -0.6594313 -0.6594313 -0.6589921 -0.6589921 -0.6573401 -0.6573401 -0.6569182 -0.6569182 -0.6552321 -0.6552321 -0.6551348 -0.6551348 -0.6546179 -0.6546179 -0.6544656 -0.6544656 -0.6110509 -0.6110509 -0.6110476 -0.6110476 -0.6109158 -0.6109158 -0.6109135 -0.6109135 -0.5946727 -0.5946727 -0.5945422 -0.5945422 -0.5940234 -0.5940234 -0.5936222 -0.5936222 -0.5924818 -0.5924818 -0.5917519 -0.5917519 -0.5916118 -0.5916118 -0.5902598 -0.5902598 -0.5852587 -0.5852587 -0.5847229 -0.5847229 -0.5845039 -0.5845039 -0.5835802 -0.5835802 -0.5823641 -0.5823641 -0.5814365 -0.5814365 -0.5796351 -0.5796351 -0.5786337 -0.5786337 -0.5779996 -0.5779996 -0.5774484 -0.5774484 -0.5759077 -0.5759077 -0.5751557 -0.5751557 -0.5725183 -0.5725183 -0.5724425 -0.5724425 -0.5716960 -0.5716960 -0.5715995 -0.5715995 -0.5646737 -0.5646737 -0.5593532 -0.5593532 -0.5573899 -0.5573899 -0.5572760 -0.5572760 -0.0346081 -0.0346081 -0.0345990 -0.0345990 -0.0345988 -0.0345988 -0.0345761 -0.0345761 -0.0313208 -0.0313208 -0.0313104 -0.0313104 -0.0312995 -0.0312995 -0.0312985 -0.0312985 0.0589387 0.0589387 0.0589464 0.0589464 0.0603133 0.0603133 0.0603149 0.0603149 0.1326888 0.1326888 0.1326902 0.1326902 0.1329548 0.1329548 0.1329725 0.1329725 0.1462093 0.1462093 0.1462687 0.1462687 0.1464302 0.1464302 0.1464862 0.1464862 0.1579817 0.1579817 0.1583018 0.1583018 0.1600744 0.1600744 0.1621915 0.1621915 0.1725499 0.1725499 0.1727970 0.1727970 0.1734246 0.1734246 0.1739065 0.1739065 0.1748351 0.1748352 0.1755213 0.1755214 0.1757938 0.1757938 0.1758270 0.1758270 0.2055877 0.2055877 0.2059062 0.2059062 0.2064637 0.2064637 0.2069565 0.2069565 0.2285068 0.2285068 0.2366059 0.2366060 0.2455103 0.2455104 0.2490468 0.2490468 0.2603232 0.2603232 0.2607638 0.2607638 0.2628701 0.2628701 0.2650150 0.2650150 0.2730972 0.2730972 0.2733868 0.2733868 0.2740541 0.2740541 0.2743263 0.2743263 0.3098325 0.3098325 0.3101643 0.3101643 0.3169314 0.3169314 0.3180869 0.3180869 0.3312842 0.3312842 0.3317386 0.3317387 0.3333528 0.3333528 0.3338521 0.3338521 0.3338768 0.3338768 0.3344284 0.3344284 0.3357328 0.3357329 0.3369839 0.3369839 0.3387962 0.3387962 0.3394516 0.3394516 0.3401324 0.3401324 0.3442264 0.3442264 0.3447736 0.3447736 0.3455755 0.3455755 0.3465363 0.3465363 0.3474713 0.3474713 0.3542180 0.3542180 0.3583262 0.3583262 0.3586581 0.3586582 0.3615499 0.3615499 0.3626491 0.3626491 0.3691027 0.3691027 0.3719810 0.3719810 0.3723805 0.3723805 0.3734399 0.3734399 0.3756756 0.3756756 0.3779393 0.3779393 0.3799326 0.3799326 0.3807496 0.3807496 0.3842411 0.3842411 0.3846909 0.3846909 0.3906130 0.3906130 0.3920695 0.3920695 0.3925356 0.3925356 0.3946973 0.3946973 0.3949706 0.3949706 0.3969575 0.3969575 0.3970362 0.3970362 0.3989515 0.3989515 0.3999150 0.3999150 0.4001410 0.4001410 0.4009936 0.4009936 0.4021319 0.4021319 0.4037347 0.4037347 0.4081585 0.4081585 0.4083346 0.4083346 0.4147610 0.4147610 0.4148741 0.4148741 0.4707132 0.4707132 0.4771141 0.4771141 0.4848046 0.4848046 0.4885536 0.4885536 0.4903323 0.4903323 0.4939254 0.4939254 0.4985186 0.4985186 0.5006991 0.5006991 0.5085501 0.5085501 0.5094164 0.5094164 0.5125416 0.5125416 0.5159836 0.5159836 0.5613771 0.5613771 0.5619973 0.5619973 0.5625906 0.5625906 0.5627812 0.5627812 0.5922725 0.5922725 0.5929348 0.5929348 0.5934603 0.5934603 0.5935267 0.5935267 0.6645354 0.6645354 0.6645809 0.6645809 0.6653181 0.6653181 0.6653394 0.6653394 0.6900480 0.6900480 0.6951938 0.6951938 0.6982258 0.6982258 0.6985271 0.6985271 0.7647696 0.7647696 0.7683228 0.7683228 0.7720467 0.7720467 0.7779816 0.7779816 0.7839760 0.7839760 0.7864770 0.7864770 0.7918226 0.7918226 0.7945418 0.7945418 0.7949968 0.7949968 0.7972056 0.7972056 0.8014902 0.8014902 0.8155717 0.8155717 0.8408032 0.8408032 0.8408534 0.8408534 0.8563042 0.8563042 0.8563809 0.8563809 0.8810611 0.8810611 0.8811531 0.8811531 0.8843719 0.8843719 0.8968501 0.8968501 0.9021298 0.9021298 0.9029174 0.9029174 0.9042188 0.9042188 0.9127312 0.9127312 0.9202573 0.9202573 0.9229124 0.9229124 0.9404445 0.9404445 0.9583026 0.9583026 0.9673982 0.9673982 0.9675713 0.9675713 0.9676330 0.9676331 0.9677840 0.9677840 0.9732405 0.9732405 0.9734710 0.9734710 0.9739561 0.9739561 0.9744122 0.9744122 0.9852826 0.9852826 1.0017095 1.0017095 1.0031895 1.0031895 1.0045656 1.0045656 1.0059156 1.0059156 1.0064992 1.0064992 1.0159053 1.0159053 1.0160256 1.0160256 1.0173409 1.0173409 1.0182417 1.0182417 1.0221744 1.0221744 1.0223474 1.0223474 1.0225883 1.0225883 1.0226540 1.0226540 1.0277266 1.0277266 1.0307242 1.0307242 1.0324191 1.0324191 1.0401029 1.0401029 1.0473284 1.0473284 1.0535709 1.0535709 1.0563148 1.0563148 1.0564882 1.0564882 1.0772435 1.0772435 1.0779071 1.0779071 1.0921002 1.0921002 1.1004646 1.1004646 1.1098839 1.1098839 1.1155694 1.1155694 1.1228952 1.1228952 1.1257714 1.1257714 1.1420462 1.1420462 1.1461005 1.1461005 1.1462477 1.1462477 1.1488800 1.1488800 1.1496309 1.1496309 1.1523898 1.1523898 1.1598410 1.1598410 1.1717191 1.1717191 1.1722188 1.1722188 1.1742975 1.1742975 1.1747569 1.1747569 1.1757905 1.1757905 1.1768097 1.1768097 1.1768476 1.1768476 1.1777534 1.1777534 1.1787445 1.1787445 1.1789253 1.1789253 1.1806573 1.1806573 1.1890449 1.1890449 1.1893710 1.1893710 1.1900390 1.1900390 1.1927854 1.1927854 1.1931392 1.1931392 1.1934373 1.1934373 1.1938565 1.1938565 1.1948873 1.1948873 1.2014064 1.2014064 1.2083371 1.2083371 1.2134920 1.2134920 1.2163823 1.2163823 1.2440762 1.2440762 1.2449895 1.2449895 1.2768953 1.2768953 1.2790541 1.2790541 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107147 1.3107147 1.3244635 1.3244635 1.3273761 1.3273761 1.3351803 1.3351803 1.3384870 1.3384870 1.3408080 1.3408080 1.3417540 1.3417540 1.3446840 1.3446840 1.3592592 1.3592592 1.3603446 1.3603446 1.3905578 1.3905578 1.4082211 1.4082211 1.4082341 1.4082341 1.4083777 1.4083777 1.4083947 1.4083947 1.4222001 1.4222001 1.4222954 1.4222954 1.4401044 1.4401044 1.4426328 1.4426328 1.4603814 1.4603814 1.4656071 1.4656071 1.4665592 1.4665592 1.4699827 1.4699827 1.4713430 1.4713430 1.4721223 1.4721223 1.4825743 1.4825743 1.4877694 1.4877694 1.4938591 1.4938591 1.4948271 1.4948271 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232461 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043214.0399 1.0272 1.0271 1.0246 0.6741 1.2461 0.7312 1.2700 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0339 -6.1660 5.8418 -3.1104 0.2574 -0.3091 13.9999 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1338 0.1817 0.1321 0.2133 4.7858 0.4228 0.0400 0.2536 QXX QXY QYY QZZ UP TO R :VZZ001: -2.29970 -0.00191 -2.31349 4.61319 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043214.0399 1.0272 1.0271 1.0246 0.6741 1.2461 0.7312 1.2700 1.2702 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0337 -6.1666 5.8417 -3.1104 0.2601 -0.3062 13.9999 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1340 0.1811 0.1321 0.2132 4.7830 0.4229 0.0400 0.2534 QXX QXY QYY QZZ UP TO R :VZZ002: -2.30277 0.00195 -2.31066 4.61343 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537832 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9182 -1.9332 5.2495 -0.6200 0.0099 -0.4650 0.0016 -0.6039 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0337 0.2949 0.1586 0.2968 0.1508 0.2818 0.0127 0.2867 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20257 3.28282 3.18478 -6.38735 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538064 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9182 -1.9329 5.2496 -0.6197 0.0099 -0.4639 0.0016 -0.5995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0336 0.2966 0.1585 0.2963 0.1512 0.2824 0.0127 0.2859 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18499 3.31168 3.21208 -6.39707 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537835 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9182 -1.9332 5.2494 -0.6200 0.0098 -0.4688 0.0016 -0.6047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0337 0.2947 0.1586 0.2968 0.1509 0.2815 0.0127 0.2861 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20499 -3.28175 3.18319 -6.38818 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538098 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9182 -1.9329 5.2496 -0.6197 0.0098 -0.4656 0.0016 -0.6020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0336 0.2965 0.1585 0.2964 0.1512 0.2823 0.0127 0.2857 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18702 -3.31126 3.21015 -6.39717 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568904 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6690 -0.7116 0.1529 -0.1421 0.0030 -1.1213 0.0007 -1.5180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0284 0.2153 3.7001 0.2593 0.0111 0.3753 0.0027 0.3874 QXX QXY QYY QZZ UP TO R :VZZ007: -3.81042 0.07765 -3.80973 7.62015 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568991 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6691 -0.7113 0.1623 -0.1357 0.0030 -1.1159 0.0007 -1.5136 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0282 0.2142 3.6909 0.2589 0.0111 0.3755 0.0027 0.3875 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82976 0.04531 -3.83795 7.66771 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568898 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6690 -0.7116 0.1530 -0.1423 0.0030 -1.1171 0.0007 -1.5118 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0284 0.2148 3.7001 0.2588 0.0111 0.3753 0.0027 0.3874 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80848 -0.04710 -3.81051 7.61899 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568998 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6690 -0.7113 0.1594 -0.1376 0.0030 -1.1217 0.0007 -1.5205 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0283 0.2153 3.6938 0.2590 0.0111 0.3756 0.0027 0.3874 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82924 -0.07859 -3.83783 7.66707 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697219 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6578 -0.8114 0.2203 -0.1703 0.0064 -1.6273 0.0019 -2.0947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0366 0.2534 3.7310 0.2751 0.0316 0.4266 0.0079 0.3952 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13244 -8.36294 3.13194 -6.26439 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697224 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6578 -0.8114 0.2201 -0.1705 0.0064 -1.6301 0.0019 -2.0966 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0367 0.2534 3.7311 0.2753 0.0317 0.4266 0.0079 0.3952 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13223 -8.36341 3.13161 -6.26384 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.008866 :SUM : SUM OF EIGENVALUES = -766.007994949 :XSUM : SUM OF EIGENVALUES = -766.599403224 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1258770312 Phidc= 93.8249408603 Eimp-TrlogGimp= -42.9167500806 Tr(Sigma*G)/2-Phidc= -50.6990638291 = 17.5248408418 sum_i Sigma_oo(i)*n(i)/2= 43.3662516272 *n/2= 44.0822293719 :EORB -29.8105023044 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.942106909 0.000000000 0.000000000 23.942106909 :1S 001: 1S -5586.651362133 Ry :2S 001: 2S -975.842866669 Ry :2PP001: 2P* -934.623352720 Ry :2P 001: 2P -814.978676488 Ry :3S 001: 3S -227.562211281 Ry :3PP001: 3P* -209.124541023 Ry :3P 001: 3P -182.925102904 Ry :3DD001: 3D* -152.196872892 Ry :3D 001: 3D -146.536155269 Ry :4S 001: 4S -47.857682050 Ry :4PP001: 4P* -40.081491056 Ry :4P 001: 4P -33.885020126 Ry :4DD001: 4D* -21.153492738 Ry :4D 001: 4D -20.003339113 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.124229475 0.000000000 0.000000000 -24.124229475 :1S 002: 1S -5586.651376131 Ry :2S 002: 2S -975.842881564 Ry :2PP002: 2P* -934.623367422 Ry :2P 002: 2P -814.978691314 Ry :3S 002: 3S -227.562226544 Ry :3PP002: 3P* -209.124556318 Ry :3P 002: 3P -182.925118071 Ry :3DD002: 3D* -152.196888221 Ry :3D 002: 3D -146.536170581 Ry :4S 002: 4S -47.857692553 Ry :4PP002: 4P* -40.081501459 Ry :4P 002: 4P -33.885029723 Ry :4DD002: 4D* -21.153502112 Ry :4D 002: 4D -20.003348236 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.509386554 0.000000000 0.000000000 94.509386554 :1S 003: 1S -1169.832099308 Ry :2S 003: 2S -157.442736627 Ry :2PP003: 2P* -143.181003038 Ry :2P 003: 2P -138.152992731 Ry :3S 003: 3S -23.441583886 Ry :3PP003: 3P* -18.262805248 Ry :3P 003: 3P -17.492041770 Ry :3DD003: 3D* -8.405198313 Ry :3D 003: 3D -8.270704061 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.787711189 0.000000000 0.000000000 86.787711189 :1S 004: 1S -1169.831817570 Ry :2S 004: 2S -157.442439298 Ry :2PP004: 2P* -143.180707155 Ry :2P 004: 2P -138.152696563 Ry :3S 004: 3S -23.441283931 Ry :3PP004: 3P* -18.262505124 Ry :3P 004: 3P -17.491741474 Ry :3DD004: 3D* -8.404896868 Ry :3D 004: 3D -8.270402554 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.700283629 0.000000000 0.000000000 94.700283629 :1S 005: 1S -1169.832098563 Ry :2S 005: 2S -157.442735862 Ry :2PP005: 2P* -143.181002262 Ry :2P 005: 2P -138.152991958 Ry :3S 005: 3S -23.441583547 Ry :3PP005: 3P* -18.262804906 Ry :3P 005: 3P -17.492041441 Ry :3DD005: 3D* -8.405197957 Ry :3D 005: 3D -8.270703710 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.675772226 0.000000000 0.000000000 86.675772226 :1S 006: 1S -1169.831815367 Ry :2S 006: 2S -157.442437733 Ry :2PP006: 2P* -143.180705475 Ry :2P 006: 2P -138.152694903 Ry :3S 006: 3S -23.441283605 Ry :3PP006: 3P* -18.262504788 Ry :3P 006: 3P -17.491741171 Ry :3DD006: 3D* -8.404896533 Ry :3D 006: 3D -8.270402230 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.762484743 0.000000000 0.000000000 265.762484743 :1S 007: 1S -36.591512078 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586591925 0.000000000 0.000000000 266.586591925 :1S 008: 1S -36.591307836 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786868903 0.000000000 0.000000000 265.786868903 :1S 009: 1S -36.591526646 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.571118534 0.000000000 0.000000000 266.571118534 :1S 010: 1S -36.591318682 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643953346 -180.050455346 -180.061437487 -1.804227147 :1S 011: 1S -36.638237644 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634589821 -180.055400297 -180.043231529 1.806083533 :1S 012: 1S -36.638237241 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.713409 0.000000 5496469.112085 5504166.825494 :RTO002: 2 7697.707047 0.000000 5496469.116182 5504166.823229 :RTO003: 3 163.938078 0.000000 72195.838601 72359.776679 :RTO004: 4 163.918283 0.000000 72195.839381 72359.757663 :RTO005: 5 163.937860 0.000000 72195.838584 72359.776444 :RTO006: 6 163.918012 0.000000 72195.839314 72359.757326 :RTO007: 7 15.118786 0.000000 304.084544 319.203330 :RTO008: 8 15.117657 0.000000 304.084640 319.202297 :RTO009: 9 15.118709 0.000000 304.084551 319.203261 :RTO010: 10 15.117745 0.000000 304.084637 319.202382 :RTO011: 11 14.964576 0.000000 304.065512 319.030088 :RTO012: 12 14.964555 0.000000 304.065513 319.030067 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2830161 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2324478 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2324463 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376588 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378907 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376623 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379250 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5689045 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689914 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688979 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689980 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6972194 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6972245 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00586 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335500 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376580 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378879 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688782 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689619 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688720 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689553 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008306 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000155 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000057 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000321 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000225 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000312 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000290 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000415 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001470 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001509 :DIS : CHARGE DISTANCE ( 0.0008462 for atom 1 spin 1) 0.0001753 :BIG check (qbig,qrms,qtot) 0.282D-03 0.231D-03 0.175D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 44 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.098E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 3.512E-04 % Step History 1 1.4815E-02 2.3963E-01 3.6427E-02 1.0000E+00 2 1.5796E-02 6.5741E-01 1.6425E-01 1.0000E+00 3 1.9896E-02 2.6870E+00 2.2854E-01 1.0000E+00 4 1.6163E-02 3.1527E+00 8.9286E-02 1.0000E+00 5 1.2500E-02 1.3904E+00 2.9449E-02 1.0000E+00 6 1.2500E-02 2.8661E-01 2.2207E-02 1.0000E+00 7 1.2500E-02 5.1560E-01 7.5940E-02 1.0000E+00 8 1.5470E-02 5.1560E-01 1.4146E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 36 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -2.155489E-04 0.000000E+00 -1.736198E-04 6.367944E+00 6.368076E+00 0.000000E+00 2 -8.106420E-05 3.150934E-05 1.304680E-04 1.478054E+00 1.477619E+00 0.000000E+00 3 -8.106420E-05 -3.150934E-05 -5.107438E-06 1.102088E-01 1.102059E-01 0.000000E+00 4 4.059758E-05 0.000000E+00 4.720027E-05 3.516778E-02 3.514250E-02 0.000000E+00 5 1.098667E-05 0.000000E+00 -1.900908E-04 5.812827E-03 5.808823E-03 0.000000E+00 6 -2.188630E-06 0.000000E+00 -4.330694E-05 1.248689E-04 1.251644E-04 0.000000E+00 7 2.393711E-06 1.898832E-06 -1.265644E-04 1.065688E-03 1.071917E-03 0.000000E+00 8 2.393711E-06 -1.898832E-06 3.752677E-05 1.622483E-03 1.627852E-03 0.000000E+00 :INFO : / 0.658D+03 0.295D+05 :INFO : Ratio Explained 1.141E-06 Expected diagonalization 4.8423E+00 2.5000E-04 :INFO : Singular value 6.368E+00 Weight 1.000E+00 Projections -1.699E-03 1.694E-03 :INFO : Singular value 1.478E+00 Weight 1.000E+00 Projections -8.720E-04 -5.921E-04 :INFO : Singular value 1.102E-01 Weight 1.000E+00 Projections 4.583E-03 -7.219E-04 :INFO : Singular value 3.514E-02 Weight 9.999E-01 Projections 2.764E-04 2.410E-03 :INFO : Singular value 5.809E-03 Weight 9.982E-01 Projections 2.510E-03 -1.852E-03 :INFO : Singular value 1.628E-03 Weight 9.770E-01 Projections -7.907E-04 -2.262E-03 :INFO : Singular value 1.072E-03 Weight 9.484E-01 Projections -6.963E-04 -4.041E-03 :INFO : Singular value 1.252E-04 Weight 2.004E-01 Projections 1.698E-03 7.728E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 158.62 9.145E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 10.94 1.637E+03 :INFOA : Angle MSEC to MSR1 Cauchy -0.93 :INFO : Bounds 0.125D-01 0.200D+00 0.245D+01 0.125D-01 :DIRM : MEMORY 8/8 RESCALE 3.93 RED 2.602 PRED 0.141 NEXT 0.061 COND 7.12E-01 :INFOA : Angle MSEC to MSR1 Full 16.99 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.800E-06 |PRATT|= 3.220E-03 ANGLE= 97.3 DEGREES :DIRQ : |MSR1|= 3.606E-06 |PRATT|= 2.969E-03 ANGLE= 82.1 DEGREES :DIR : |MSR1|= 4.030E-06 |PRATT|= 4.380E-03 ANGLE= 87.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.013 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711779 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335496 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376583 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378881 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688782 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689620 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688720 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689554 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27033145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.787 0.000 0.000 -6.787 partial forces :FOR002: 2.ATOM 6.854 0.000 0.000 6.854 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.832 0.000 0.000 2.832 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.182 0.000 0.000 -83.182 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.807 0.000 0.000 -83.807 partial forces :FOR011: 11.ATOM 84.666 59.866 59.863 0.829 partial forces :FOR012: 12.ATOM 84.657 59.857 59.860 -0.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.787 partial forces :FCA002: 2.ATOM 0.000 0.000 6.854 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.832 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.182 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.807 partial forces :FCA011: 11.ATOM 59.866 59.863 0.829 partial forces :FCA012: 12.ATOM 59.857 59.860 -0.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.786615944 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.853659632 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.844317925 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.533181976 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.831570713 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547712716 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181555323 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828840502 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.208049675 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.807472163 partial forces :FGL011: 11.ATOM 59.866448772 59.863213585 0.829381265 partial forces :FGL012: 12.ATOM 59.857045852 59.859729399 -0.826259417 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE126:126. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53391 *10**21 V / m**2 V20 TOT/SRF= 3.92648 -0.07047 V22 TOT/SRF= 0.00825 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25870 -0.00193 0.00000 -2.25848 0.00000 0.00000 -0.00193 -2.27521 0.00000 0.00000 -2.27543 0.00000 0.00000 0.00000 4.53391 0.00000 0.00000 4.53391 MAIN DIRECTIONS OF THE EFG 1.0000 0.1155 0.0000 -0.1155 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00374 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52383 *10**21 V / m**2 V20 TOT/SRF= 3.91775 -0.07050 V22 TOT/SRF= 0.00265 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25926 0.00195 0.00000 -2.25862 0.00000 0.00000 0.00195 -2.26457 0.00000 0.00000 -2.26521 0.00000 0.00000 0.00000 4.52383 0.00000 0.00000 4.52383 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3283 0.0000 0.3283 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.2 :ETA002: ASYMM. ETA = 0.00146 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00863 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21608 3.30285 0.00000 6.51030 0.00000 0.00000 3.30285 3.19881 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97069 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54376 *10**21 V / m**2 V20 TOT/SRF= -5.56356 -0.03583 V22 TOT/SRF= -0.01321 -0.00009 V22M TOT/SRF= 3.33161 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19891 3.33161 0.00000 -0.11951 0.00000 0.00000 3.33161 3.22534 0.00000 0.00000 6.54376 0.00000 0.00000 0.00000 -6.42425 0.00000 0.00000 -6.42425 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50918 *10**21 V / m**2 V20 TOT/SRF= -5.55575 -0.03580 V22 TOT/SRF= 0.01136 0.00009 V22M TOT/SRF= -3.30155 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21897 -3.30155 0.00000 6.50918 0.00000 0.00000 -3.30155 3.19625 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41522 0.00000 0.00000 -6.41522 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01210 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20032 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22453 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42486 0.00000 0.00000 -6.42486 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24793 *10**21 V / m**2 V20 TOT/SRF= 7.14292 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12414 0.07796 0.00000 -4.20192 0.00000 0.00000 0.07796 -4.12379 0.00000 0.00000 -4.04600 0.00000 0.00000 0.00000 8.24793 0.00000 0.00000 8.24793 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29614 *10**21 V / m**2 V20 TOT/SRF= 7.18467 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14412 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19395 0.00000 0.00000 0.00000 8.29614 0.00000 0.00000 8.29614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24719 *10**21 V / m**2 V20 TOT/SRF= 7.14227 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12225 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17110 0.00000 0.00000 0.00000 8.24719 0.00000 0.00000 8.24719 MAIN DIRECTIONS OF THE EFG 1.0000 0.9720 0.0000 -0.9720 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29501 *10**21 V / m**2 V20 TOT/SRF= 7.18369 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14351 -0.07894 0.00000 -4.06846 0.00000 0.00000 -0.07894 -4.15150 0.00000 0.00000 -4.22655 0.00000 0.00000 0.00000 8.29501 0.00000 0.00000 8.29501 MAIN DIRECTIONS OF THE EFG 1.0000 0.9507 0.0000 -0.9507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75663 *10**21 V / m**2 V20 TOT/SRF= -5.94861 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32217 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43456 -9.32217 -0.07626 12.75663 0.00000 0.00000 -9.32217 3.43430 -0.11411 0.00000 -5.86961 0.00000 -0.07626 -0.11411 -6.86886 0.00000 0.00000 -6.88703 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75675 *10**21 V / m**2 V20 TOT/SRF= -5.94804 -0.47971 V22 TOT/SRF= 0.00043 -0.00000 V22M TOT/SRF= -9.32260 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43454 -9.32260 0.07428 12.75675 0.00000 0.00000 -9.32260 3.43367 0.11664 0.00000 -5.87024 0.00000 0.07428 0.11664 -6.86821 0.00000 0.00000 -6.88652 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.722640496 0.000000000 0.000000000 -30.722640496 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.981284504 0.000000000 0.000000000 30.981284504 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.667613755 0.000000000 0.000000000 -91.667613755 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.254312627 0.000000000 0.000000000 -84.254312627 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.867565949 0.000000000 0.000000000 -91.867565949 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.129664801 0.000000000 0.000000000 -84.129664801 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.944508267 0.000000000 0.000000000 -348.944508267 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.415570671 0.000000000 0.000000000 -350.415570671 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.995130569 0.000000000 0.000000000 -348.995130569 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.379464140 0.000000000 0.000000000 -350.379464140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.310007760 239.917348184 239.925014822 2.633375896 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.291539728 239.912822941 239.903429908 -2.632610487 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254491E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254491E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254490E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254490E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534000E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534000E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540116E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540116E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534053E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534053E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540038E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540038E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234584E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234584E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212381E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212381E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234878E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234878E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212424E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212424E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444525E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444525E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444509E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444509E-02 :DEN : DENSITY INTEGRAL = -154607.59213680 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 153 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 152 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 161 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 170 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 170 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 193 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 187 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984509 -6.2984482 -6.2984480 -6.2984456 -6.2981498 :EIG00006: -6.2981497 -6.2981483 -6.2981482 -3.6852847 -3.6852728 :EIG00011: -3.6852711 -3.6852660 -3.6852570 -3.6852557 -3.6852387 :EIG00016: -3.6852355 -3.6851915 -3.6851888 -3.6851883 -3.6851854 :EIG00021: -3.6851775 -3.6851727 -3.6851710 -3.6851703 -3.6851280 :EIG00026: -3.6850926 -3.6850764 -3.6850749 -3.6850685 -3.6850516 :EIG00031: -3.6850510 -3.6850361 -3.6784824 -3.6784771 -3.6784740 :EIG00036: -3.6784628 -3.6784382 -3.6784298 -3.6784287 -3.6784265 :EIG00041: -3.6771370 -3.6771244 -3.6771198 -3.6771168 -3.6771151 :EIG00046: -3.6771097 -3.6771059 -3.6771042 -3.6771027 -3.6771012 :EIG00051: -3.6770976 -3.6770959 -3.6770886 -3.6770828 -3.6770799 :EIG00056: -3.6770787 -3.6681566 -3.6681556 -3.6681536 -3.6681467 :EIG00061: -3.6681445 -3.6681312 -3.6681121 -3.6680908 -3.1244014 :EIG00066: -3.1243977 -3.1243968 -3.1243914 -3.1243765 -3.1243720 :EIG00071: -3.1243658 -3.1243598 -3.1230677 -3.1230656 -3.1230379 :EIG00076: -3.1230367 -3.1230268 -3.1230197 -3.1230196 -3.1230092 :EIG00081: -3.1184709 -3.1184440 -3.1184378 -3.1184044 -3.1183800 :EIG00086: -3.1183798 -3.1183622 -3.1183621 -1.9415850 -1.9413330 :EIG00091: -1.9409161 -1.9405480 -1.9377503 -1.9373917 -1.9370281 :EIG00096: -1.9369007 -1.9367811 -1.9367675 -1.9367076 -1.9365771 :EIG00101: -1.9358710 -1.9358678 -1.9358649 -1.9358634 -0.8931896 :EIG00106: -0.8923900 -0.8912756 -0.8905043 -0.8340966 -0.8340929 :EIG00111: -0.8339984 -0.8339955 -0.8016292 -0.8015888 -0.8015696 :EIG00116: -0.8014602 -0.8005859 -0.8005695 -0.8004666 -0.8004646 :EIG00121: -0.7471478 -0.7459530 -0.7415849 -0.7413387 -0.7413313 :EIG00126: -0.7392425 -0.7392413 -0.7339969 -0.7250810 -0.7229407 :EIG00131: -0.7229385 -0.7220326 -0.7205071 -0.7205060 -0.7196705 :EIG00136: -0.7195526 -0.6442095 -0.6442080 -0.6416856 -0.6416662 :EIG00141: -0.6372524 -0.6372147 -0.6322343 -0.6322199 -0.6277974 :EIG00146: -0.6277925 -0.6258209 -0.6258196 -0.6236673 -0.6236538 :EIG00151: -0.6223642 -0.6223205 -0.6200613 -0.6199438 -0.6176854 :EIG00156: -0.6174910 -0.6144551 -0.6142013 -0.6141058 -0.6119078 :EIG00161: -0.6090622 -0.6078727 -0.6042424 -0.6023624 -0.6017108 :EIG00166: -0.6014036 -0.6013435 -0.6011109 -0.6002945 -0.5980826 :EIG00171: -0.5979856 -0.5969841 -0.5964677 -0.5960795 -0.5960585 :EIG00176: -0.5947874 -0.5920155 -0.5919826 -0.5896716 -0.5896258 :EIG00181: -0.5799875 -0.5748087 -0.5740362 -0.5731635 -0.0333181 :EIG00186: -0.0333100 -0.0333088 -0.0332822 -0.0286492 -0.0286367 :EIG00191: -0.0286280 -0.0286231 0.0583944 0.0584014 0.0597143 :EIG00196: 0.0597147 0.1404234 0.1404426 0.1413005 0.1413646 :EIG00201: 0.1431645 0.1432194 0.1442010 0.1442116 0.1613220 :EIG00206: 0.1617590 0.1638461 0.1663406 0.1693382 0.1693397 :EIG00211: 0.1726997 0.1727000 0.1871949 0.1873953 0.1879491 :EIG00216: 0.1885494 0.1917636 0.1921144 0.1926127 0.1929902 :EIG00221: 0.2249203 0.2340680 0.2448104 0.2496246 0.2687169 :EIG00226: 0.2687945 0.2692713 0.2693062 0.2697298 0.2701783 :EIG00231: 0.2706978 0.2724182 0.3100157 0.3103160 0.3173820 :EIG00236: 0.3184652 0.3318087 0.3318607 0.3333535 0.3341429 :EIG00241: 0.3355967 0.3356910 0.3365064 0.3378077 0.3378871 :EIG00246: 0.3385358 0.3394142 0.3436090 0.3445680 0.3461153 :EIG00251: 0.3468746 0.3474536 0.3539489 0.3600963 0.3602223 :EIG00256: 0.3630716 0.3643174 0.3685905 0.3718428 0.3723163 :EIG00261: 0.3734608 0.3756355 0.3794726 0.3814638 0.3816039 :EIG00266: 0.3844518 0.3861474 0.3906828 0.3927515 0.3935333 :EIG00271: 0.3953793 0.3958029 0.3961228 0.3977653 0.3989681 :EIG00276: 0.3994465 0.3996332 0.3998011 0.4021462 0.4027114 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148154 0.4812159 :EIG00286: 0.4812509 0.4874230 0.4876066 0.4960372 0.4962348 :EIG00291: 0.5010855 0.5012832 0.5017575 0.5017729 0.5021703 :EIG00296: 0.5022387 0.5774041 0.5776974 0.5780607 0.5784518 :EIG00301: 0.5792990 0.5801935 0.5803606 0.5805396 0.6606163 :EIG00306: 0.6606308 0.6614184 0.6615489 0.6855949 0.6904268 :EIG00311: 0.6931757 0.6933417 0.7647658 0.7679551 0.7720284 :EIG00316: 0.7778172 0.7834832 0.7836826 0.7874649 0.7901611 :EIG00321: 0.7908739 0.7971460 0.8000698 0.8155268 0.8407456 :EIG00326: 0.8407791 0.8561708 0.8562333 0.8808896 0.8809624 :EIG00331: 0.8843809 0.8969180 0.9019297 0.9027056 0.9042115 :EIG00336: 0.9127612 0.9202482 0.9229273 0.9404325 0.9582840 :EIG00341: 0.9674197 0.9675806 0.9675956 0.9677937 0.9693745 :EIG00346: 0.9695700 0.9700408 0.9705059 0.9852645 1.0017437 :EIG00351: 1.0031768 1.0046685 1.0060746 1.0065271 1.0159638 :EIG00356: 1.0165668 1.0170457 1.0170711 1.0220547 1.0222928 :EIG00361: 1.0223062 1.0223804 1.0275848 1.0306409 1.0321959 :EIG00366: 1.0398946 1.0470373 1.0534113 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921090 1.1004726 1.1099164 :EIG00376: 1.1156498 1.1237267 1.1249737 1.1419226 1.1463123 :EIG00381: 1.1463732 1.1486981 1.1494054 1.1519415 1.1596142 :EIG00386: 1.1716782 1.1722440 1.1742393 1.1750684 1.1755549 :EIG00391: 1.1766491 1.1769402 1.1776102 1.1785902 1.1788260 :EIG00396: 1.1806078 1.1892182 1.1894066 1.1900300 1.1929702 :EIG00401: 1.1930105 1.1933960 1.1937952 1.1946784 1.2014059 :EIG00406: 1.2080555 1.2136309 1.2160305 1.2441306 1.2448546 :EIG00411: 1.2769015 1.2790450 1.2817688 1.2853730 1.2874004 :EIG00416: 1.2956480 1.2985680 1.3107005 1.3244892 1.3274423 :EIG00421: 1.3351365 1.3385178 1.3407836 1.3417333 1.3446650 :EIG00426: 1.3592800 1.3603445 1.3905414 1.4081763 1.4082320 :EIG00431: 1.4083396 1.4083444 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432729 1.4617344 1.4654173 1.4661013 1.4715767 :EIG00441: 1.4720391 1.4734898 1.4875440 1.4931529 1.4951300 :EIG00446: 1.4979935 1.4997815 1.5147349 1.5293016 1.5357710 :EIG00451: 1.5384425 1.5442120 1.5583235 1.5607390 1.5622446 :EIG00456: 1.5630289 1.5632114 1.5677021 1.5692604 1.5699748 :EIG00461: 1.5726790 1.5732939 1.5751039 1.5752087 1.5948405 :EIG00466: 1.5969393 1.6148307 1.6198064 1.6238501 1.6362286 :EIG00471: 1.6505705 1.6509101 1.6606215 1.6711897 1.6771351 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133803 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515392 1.8568161 1.8579726 1.8690394 1.8794947 :EIG00501: 1.8950681 1.9016389 1.9023793 1.9076950 1.9112165 :EIG00506: 1.9114464 1.9257787 1.9407357 1.9440972 1.9470048 :EIG00511: 1.9487438 1.9499829 1.9606619 1.9617349 1.9725518 :EIG00516: 1.9787574 1.9801227 1.9824906 1.9866892 1.9964405 :EIG00521: 2.0051105 2.0113795 2.0120326 2.0122302 2.0187625 :EIG00526: 2.0189829 2.0231434 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410357 2.0412011 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589164 :EIG00541: 2.0606333 2.0697570 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868185 2.0899038 2.0931706 2.0973734 2.0993029 :EIG00551: 2.1021391 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164074 2.1165690 2.1265011 :EIG00561: 2.1276941 2.1292693 2.1299264 2.1414367 2.1426959 :EIG00566: 2.1448557 2.1486836 2.1554528 2.1646422 2.1708492 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056454 :EIG00576: 2.2271994 2.2536514 2.2556466 2.2621883 2.2649456 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981219 :EIG00591: 2.2982659 2.3056891 2.3073657 2.3120467 2.3130775 :EIG00596: 2.3167563 2.3172440 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431152 2.3484461 2.3493511 2.3508345 2.3570721 :EIG00606: 2.3577006 2.3592365 2.3614929 2.3617298 2.3631053 :EIG00611: 2.3684987 2.3732382 2.3798245 2.3812824 2.3886453 :EIG00616: 2.3923429 2.3996198 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066483 2.4125240 2.4135098 2.4152636 2.4171930 :EIG00626: 2.4186599 2.4233363 2.4234353 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419819 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629457 2.4639000 2.4642555 2.4729477 2.4754662 :EIG00641: 2.4770096 2.4796628 2.4816430 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984509 -6.2984509 -6.2984482 -6.2984482 -6.2984480 -6.2984480 -6.2984456 -6.2984456 -6.2981498 -6.2981498 -6.2981497 -6.2981497 -6.2981483 -6.2981483 -6.2981482 -6.2981482 -3.8134856 -3.8134856 -3.8134598 -3.8134598 -3.8134474 -3.8134474 -3.8134207 -3.8134207 -3.8134202 -3.8134202 -3.8134096 -3.8134096 -3.8134074 -3.8134073 -3.8134032 -3.8134032 -3.8133144 -3.8133144 -3.8133092 -3.8133092 -3.8132996 -3.8132996 -3.8132920 -3.8132920 -3.8132397 -3.8132397 -3.8132344 -3.8132344 -3.8132335 -3.8132335 -3.8132327 -3.8132327 -3.8044789 -3.8044789 -3.8044656 -3.8044656 -3.8044599 -3.8044599 -3.8044547 -3.8044547 -3.8044520 -3.8044519 -3.8044490 -3.8044490 -3.8044465 -3.8044465 -3.8044316 -3.8044316 -3.7062439 -3.7062438 -3.7060858 -3.7060858 -3.7059645 -3.7059644 -3.7059418 -3.7059418 -3.7052208 -3.7052208 -3.7050983 -3.7050982 -3.7050964 -3.7050964 -3.7049332 -3.7049332 -3.5868098 -3.5868098 -3.5867888 -3.5867888 -3.5867740 -3.5867740 -3.5867540 -3.5867540 -3.5867228 -3.5867228 -3.5867128 -3.5867128 -3.5867103 -3.5867103 -3.5867073 -3.5867073 -3.5827086 -3.5827086 -3.5826941 -3.5826941 -3.5826913 -3.5826913 -3.5826591 -3.5826591 -3.5826444 -3.5826444 -3.5826364 -3.5826364 -3.5826351 -3.5826351 -3.5826335 -3.5826335 -3.5815443 -3.5815443 -3.5815358 -3.5815358 -3.5815251 -3.5815251 -3.5815233 -3.5815233 -3.5815013 -3.5815013 -3.5814894 -3.5814894 -3.5814872 -3.5814872 -3.5814817 -3.5814817 -3.5739776 -3.5739776 -3.5739651 -3.5739651 -3.5739612 -3.5739612 -3.5739571 -3.5739571 -3.5739530 -3.5739530 -3.5739501 -3.5739501 -3.5739441 -3.5739441 -3.5739228 -3.5739228 -2.8440781 -2.8440781 -2.8440220 -2.8440220 -2.8439899 -2.8439899 -2.8439305 -2.8439305 -2.8414992 -2.8414992 -2.8414569 -2.8414569 -2.8414479 -2.8414479 -2.8414367 -2.8414367 -2.8387113 -2.8387113 -2.8386507 -2.8386507 -2.8386161 -2.8386161 -2.8386027 -2.8386027 -2.8383628 -2.8383628 -2.8383520 -2.8383520 -2.8383189 -2.8383189 -2.8383047 -2.8383047 -1.9415848 -1.9415848 -1.9413318 -1.9413318 -1.9409130 -1.9409130 -1.9405429 -1.9405429 -1.9377499 -1.9377499 -1.9373895 -1.9373895 -1.9370253 -1.9370253 -1.9368991 -1.9368991 -1.9367810 -1.9367810 -1.9367673 -1.9367673 -1.9367065 -1.9367065 -1.9365741 -1.9365741 -1.9358710 -1.9358710 -1.9358678 -1.9358678 -1.9358649 -1.9358649 -1.9358634 -1.9358634 -0.8936238 -0.8936238 -0.8928254 -0.8928254 -0.8917164 -0.8917164 -0.8909517 -0.8909517 -0.8347701 -0.8347701 -0.8347671 -0.8347671 -0.8346669 -0.8346669 -0.8346655 -0.8346655 -0.8044208 -0.8044208 -0.8044054 -0.8044054 -0.8043639 -0.8043639 -0.8043217 -0.8043217 -0.7981013 -0.7981013 -0.7980709 -0.7980709 -0.7980570 -0.7980570 -0.7980436 -0.7980436 -0.7487166 -0.7487166 -0.7477084 -0.7477084 -0.7434977 -0.7434977 -0.7423185 -0.7423185 -0.7423119 -0.7423119 -0.7403298 -0.7403298 -0.7403117 -0.7403117 -0.7360579 -0.7360579 -0.7259951 -0.7259951 -0.7245926 -0.7245926 -0.7245801 -0.7245801 -0.7238140 -0.7238140 -0.7225076 -0.7225076 -0.7224667 -0.7224667 -0.7207739 -0.7207739 -0.7205635 -0.7205634 -0.6760844 -0.6760844 -0.6760799 -0.6760799 -0.6743449 -0.6743448 -0.6742915 -0.6742915 -0.6640003 -0.6640003 -0.6636388 -0.6636388 -0.6628788 -0.6628788 -0.6615411 -0.6615411 -0.6594313 -0.6594313 -0.6589921 -0.6589921 -0.6573400 -0.6573400 -0.6569181 -0.6569181 -0.6552320 -0.6552320 -0.6551347 -0.6551347 -0.6546178 -0.6546178 -0.6544655 -0.6544655 -0.6110508 -0.6110508 -0.6110475 -0.6110475 -0.6109157 -0.6109157 -0.6109134 -0.6109134 -0.5946726 -0.5946726 -0.5945421 -0.5945421 -0.5940233 -0.5940233 -0.5936221 -0.5936221 -0.5924817 -0.5924817 -0.5917519 -0.5917519 -0.5916117 -0.5916117 -0.5902597 -0.5902597 -0.5852586 -0.5852586 -0.5847228 -0.5847228 -0.5845038 -0.5845038 -0.5835801 -0.5835801 -0.5823640 -0.5823640 -0.5814364 -0.5814364 -0.5796351 -0.5796351 -0.5786336 -0.5786336 -0.5779995 -0.5779995 -0.5774483 -0.5774483 -0.5759077 -0.5759077 -0.5751557 -0.5751557 -0.5725182 -0.5725182 -0.5724424 -0.5724424 -0.5716959 -0.5716959 -0.5715994 -0.5715994 -0.5646736 -0.5646736 -0.5593531 -0.5593531 -0.5573898 -0.5573898 -0.5572759 -0.5572759 -0.0346083 -0.0346083 -0.0345993 -0.0345993 -0.0345991 -0.0345991 -0.0345764 -0.0345764 -0.0313211 -0.0313211 -0.0313107 -0.0313106 -0.0312998 -0.0312998 -0.0312988 -0.0312988 0.0589385 0.0589385 0.0589462 0.0589462 0.0603131 0.0603131 0.0603147 0.0603147 0.1326886 0.1326886 0.1326900 0.1326900 0.1329546 0.1329546 0.1329723 0.1329723 0.1462092 0.1462092 0.1462685 0.1462685 0.1464300 0.1464300 0.1464860 0.1464860 0.1579816 0.1579816 0.1583017 0.1583017 0.1600743 0.1600743 0.1621914 0.1621914 0.1725497 0.1725498 0.1727969 0.1727969 0.1734244 0.1734244 0.1739063 0.1739063 0.1748349 0.1748350 0.1755211 0.1755211 0.1757937 0.1757937 0.1758269 0.1758269 0.2055874 0.2055874 0.2059060 0.2059060 0.2064635 0.2064635 0.2069563 0.2069563 0.2285066 0.2285067 0.2366058 0.2366058 0.2455102 0.2455102 0.2490466 0.2490466 0.2603230 0.2603231 0.2607636 0.2607636 0.2628699 0.2628699 0.2650149 0.2650149 0.2730971 0.2730971 0.2733866 0.2733866 0.2740539 0.2740539 0.2743261 0.2743261 0.3098324 0.3098324 0.3101642 0.3101642 0.3169312 0.3169312 0.3180868 0.3180868 0.3312841 0.3312842 0.3317386 0.3317386 0.3333527 0.3333527 0.3338520 0.3338520 0.3338767 0.3338767 0.3344282 0.3344282 0.3357327 0.3357327 0.3369837 0.3369837 0.3387960 0.3387961 0.3394515 0.3394515 0.3401323 0.3401323 0.3442262 0.3442262 0.3447735 0.3447735 0.3455754 0.3455754 0.3465362 0.3465362 0.3474712 0.3474712 0.3542178 0.3542178 0.3583261 0.3583261 0.3586581 0.3586581 0.3615498 0.3615498 0.3626490 0.3626490 0.3691026 0.3691026 0.3719810 0.3719810 0.3723805 0.3723805 0.3734398 0.3734398 0.3756755 0.3756755 0.3779392 0.3779392 0.3799325 0.3799325 0.3807495 0.3807495 0.3842409 0.3842409 0.3846909 0.3846909 0.3906130 0.3906130 0.3920694 0.3920694 0.3925356 0.3925356 0.3946973 0.3946973 0.3949706 0.3949706 0.3969575 0.3969575 0.3970362 0.3970362 0.3989515 0.3989515 0.3999149 0.3999150 0.4001409 0.4001409 0.4009936 0.4009936 0.4021319 0.4021319 0.4037347 0.4037347 0.4081584 0.4081584 0.4083345 0.4083346 0.4147610 0.4147610 0.4148741 0.4148741 0.4707131 0.4707131 0.4771140 0.4771140 0.4848045 0.4848045 0.4885534 0.4885534 0.4903322 0.4903322 0.4939252 0.4939252 0.4985183 0.4985183 0.5006989 0.5006989 0.5085498 0.5085498 0.5094161 0.5094161 0.5125413 0.5125413 0.5159834 0.5159834 0.5613768 0.5613768 0.5619970 0.5619970 0.5625903 0.5625903 0.5627809 0.5627809 0.5922722 0.5922722 0.5929346 0.5929346 0.5934601 0.5934601 0.5935265 0.5935265 0.6645351 0.6645351 0.6645806 0.6645806 0.6653178 0.6653178 0.6653390 0.6653390 0.6900478 0.6900478 0.6951936 0.6951936 0.6982256 0.6982256 0.6985268 0.6985268 0.7647696 0.7647696 0.7683228 0.7683228 0.7720468 0.7720468 0.7779816 0.7779816 0.7839760 0.7839760 0.7864770 0.7864770 0.7918225 0.7918225 0.7945416 0.7945416 0.7949967 0.7949967 0.7972056 0.7972056 0.8014901 0.8014901 0.8155718 0.8155718 0.8408032 0.8408032 0.8408534 0.8408534 0.8563042 0.8563042 0.8563810 0.8563810 0.8810612 0.8810612 0.8811531 0.8811531 0.8843720 0.8843720 0.8968502 0.8968502 0.9021299 0.9021299 0.9029174 0.9029174 0.9042187 0.9042187 0.9127313 0.9127313 0.9202573 0.9202573 0.9229125 0.9229125 0.9404445 0.9404445 0.9583026 0.9583026 0.9673982 0.9673982 0.9675713 0.9675713 0.9676331 0.9676331 0.9677840 0.9677840 0.9732402 0.9732402 0.9734707 0.9734707 0.9739558 0.9739558 0.9744119 0.9744119 0.9852825 0.9852825 1.0017095 1.0017095 1.0031895 1.0031895 1.0045656 1.0045656 1.0059157 1.0059157 1.0064992 1.0064992 1.0159054 1.0159054 1.0160257 1.0160257 1.0173409 1.0173409 1.0182417 1.0182417 1.0221744 1.0221744 1.0223474 1.0223474 1.0225883 1.0225883 1.0226541 1.0226541 1.0277266 1.0277266 1.0307242 1.0307242 1.0324192 1.0324192 1.0401029 1.0401029 1.0473285 1.0473285 1.0535708 1.0535708 1.0563148 1.0563148 1.0564882 1.0564882 1.0772435 1.0772435 1.0779071 1.0779071 1.0921002 1.0921002 1.1004646 1.1004646 1.1098839 1.1098839 1.1155695 1.1155695 1.1228952 1.1228952 1.1257714 1.1257714 1.1420462 1.1420462 1.1461005 1.1461005 1.1462478 1.1462478 1.1488801 1.1488801 1.1496310 1.1496310 1.1523898 1.1523898 1.1598411 1.1598411 1.1717192 1.1717192 1.1722188 1.1722188 1.1742975 1.1742975 1.1747570 1.1747570 1.1757906 1.1757906 1.1768097 1.1768097 1.1768477 1.1768477 1.1777534 1.1777534 1.1787446 1.1787446 1.1789254 1.1789254 1.1806574 1.1806574 1.1890450 1.1890450 1.1893711 1.1893711 1.1900391 1.1900391 1.1927855 1.1927855 1.1931393 1.1931393 1.1934374 1.1934374 1.1938565 1.1938565 1.1948873 1.1948873 1.2014064 1.2014064 1.2083372 1.2083372 1.2134921 1.2134921 1.2163823 1.2163823 1.2440762 1.2440762 1.2449895 1.2449895 1.2768953 1.2768953 1.2790542 1.2790542 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107147 1.3107147 1.3244635 1.3244635 1.3273761 1.3273761 1.3351803 1.3351803 1.3384870 1.3384870 1.3408080 1.3408080 1.3417541 1.3417541 1.3446840 1.3446840 1.3592592 1.3592592 1.3603446 1.3603446 1.3905578 1.3905578 1.4082209 1.4082209 1.4082339 1.4082339 1.4083775 1.4083775 1.4083945 1.4083945 1.4222001 1.4222001 1.4222954 1.4222954 1.4401045 1.4401045 1.4426328 1.4426328 1.4603813 1.4603813 1.4656071 1.4656071 1.4665592 1.4665592 1.4699826 1.4699826 1.4713430 1.4713430 1.4721223 1.4721223 1.4825742 1.4825742 1.4877693 1.4877693 1.4938590 1.4938590 1.4948271 1.4948271 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.232526 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043214.0399 1.0272 1.0271 1.0246 0.6741 1.2462 0.7312 1.2700 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0303 -6.1769 5.8413 -3.1106 0.2313 -0.3417 14.0002 -3.6776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1374 0.1955 0.1325 0.2162 4.8120 0.4247 0.0397 0.2526 QXX QXY QYY QZZ UP TO R :VZZ001: -2.30616 -0.00191 -2.32008 4.62624 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.232524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043214.0399 1.0272 1.0271 1.0246 0.6742 1.2462 0.7312 1.2699 1.2701 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0303 -6.1767 5.8414 -3.1106 0.2307 -0.3424 14.0002 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1373 0.1957 0.1325 0.2164 4.8125 0.4247 0.0397 0.2525 QXX QXY QYY QZZ UP TO R :VZZ002: -2.30919 0.00196 -2.31719 4.62639 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9186 -1.9329 5.2499 -0.6199 0.0106 -0.4346 0.0016 -0.5853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0334 0.2936 0.1581 0.2956 0.1501 0.2789 0.0126 0.2813 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20274 3.28225 3.18498 -6.38772 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538071 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9185 -1.9326 5.2501 -0.6196 0.0107 -0.4306 0.0016 -0.5816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0333 0.2948 0.1580 0.2955 0.1504 0.2795 0.0126 0.2807 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18511 3.31119 3.21219 -6.39731 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537837 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9186 -1.9329 5.2498 -0.6199 0.0105 -0.4366 0.0016 -0.5847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0334 0.2939 0.1582 0.2956 0.1501 0.2791 0.0126 0.2808 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20516 -3.28118 3.18338 -6.38854 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538100 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9185 -1.9326 5.2500 -0.6196 0.0106 -0.4342 0.0016 -0.5811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0333 0.2949 0.1581 0.2955 0.1505 0.2793 0.0126 0.2809 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18715 -3.31077 3.21027 -6.39741 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568903 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6688 -0.7116 0.1739 -0.1278 0.0029 -1.1393 0.0007 -1.5467 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0286 0.2155 3.6791 0.2555 0.0111 0.3767 0.0027 0.3889 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80990 0.07766 -3.80931 7.61920 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568987 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6688 -0.7114 0.1666 -0.1325 0.0029 -1.1369 0.0007 -1.5424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0285 0.2146 3.6866 0.2558 0.0111 0.3769 0.0027 0.3894 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82942 0.04527 -3.83755 7.66697 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568895 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6688 -0.7116 0.1714 -0.1290 0.0029 -1.1403 0.0007 -1.5460 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0286 0.2155 3.6816 0.2555 0.0111 0.3766 0.0027 0.3889 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80797 -0.04706 -3.81009 7.61806 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568992 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6687 -0.7115 0.1657 -0.1330 0.0029 -1.1389 0.0007 -1.5421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0286 0.2144 3.6874 0.2558 0.0111 0.3770 0.0027 0.3895 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82891 -0.07860 -3.83743 7.66634 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697118 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6575 -0.8116 0.2209 -0.1700 0.0063 -1.6460 0.0018 -2.1660 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0370 0.2625 3.7302 0.2763 0.0317 0.4275 0.0079 0.3982 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13077 -8.36221 3.13027 -6.26103 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697122 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6575 -0.8116 0.2213 -0.1698 0.0063 -1.6471 0.0018 -2.1641 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0370 0.2623 3.7298 0.2765 0.0317 0.4275 0.0079 0.3982 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13056 -8.36268 3.12993 -6.26048 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.008315 :SUM : SUM OF EIGENVALUES = -766.009105300 :XSUM : SUM OF EIGENVALUES = -766.603771380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.127039624 Phidc= 93.8138200256 Eimp-TrlogGimp= -42.8947371752 Tr(Sigma*G)/2-Phidc= -50.6867804017 = 17.5249867032 sum_i Sigma_oo(i)*n(i)/2= 43.3672756695 *n/2= 44.0773712742 :EORB -29.8032797817 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.938194280 0.000000000 0.000000000 23.938194280 :1S 001: 1S -5586.651363797 Ry :2S 001: 2S -975.842868247 Ry :2PP001: 2P* -934.623354319 Ry :2P 001: 2P -814.978678073 Ry :3S 001: 3S -227.562212654 Ry :3PP001: 3P* -209.124542413 Ry :3P 001: 3P -182.925104267 Ry :3DD001: 3D* -152.196874299 Ry :3D 001: 3D -146.536156668 Ry :4S 001: 4S -47.857683040 Ry :4PP001: 4P* -40.081492044 Ry :4P 001: 4P -33.885021069 Ry :4DD001: 4D* -21.153493673 Ry :4D 001: 4D -20.003340034 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.126245611 0.000000000 0.000000000 -24.126245611 :1S 002: 1S -5586.651377198 Ry :2S 002: 2S -975.842882547 Ry :2PP002: 2P* -934.623368426 Ry :2P 002: 2P -814.978692304 Ry :3S 002: 3S -227.562227366 Ry :3PP002: 3P* -209.124557152 Ry :3P 002: 3P -182.925118887 Ry :3DD002: 3D* -152.196889068 Ry :3D 002: 3D -146.536171422 Ry :4S 002: 4S -47.857693187 Ry :4PP002: 4P* -40.081502093 Ry :4P 002: 4P -33.885030339 Ry :4DD002: 4D* -21.153502726 Ry :4D 002: 4D -20.003348845 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.511728255 0.000000000 0.000000000 94.511728255 :1S 003: 1S -1169.832099415 Ry :2S 003: 2S -157.442736723 Ry :2PP003: 2P* -143.181003136 Ry :2P 003: 2P -138.152992829 Ry :3S 003: 3S -23.441583965 Ry :3PP003: 3P* -18.262805328 Ry :3P 003: 3P -17.492041849 Ry :3DD003: 3D* -8.405198393 Ry :3D 003: 3D -8.270704141 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.787591801 0.000000000 0.000000000 86.787591801 :1S 004: 1S -1169.831817460 Ry :2S 004: 2S -157.442439213 Ry :2PP004: 2P* -143.180707065 Ry :2P 004: 2P -138.152696474 Ry :3S 004: 3S -23.441283905 Ry :3PP004: 3P* -18.262505097 Ry :3P 004: 3P -17.491741449 Ry :3DD004: 3D* -8.404896841 Ry :3D 004: 3D -8.270402527 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.699542317 0.000000000 0.000000000 94.699542317 :1S 005: 1S -1169.832098191 Ry :2S 005: 2S -157.442735499 Ry :2PP005: 2P* -143.181001898 Ry :2P 005: 2P -138.152991594 Ry :3S 005: 3S -23.441583191 Ry :3PP005: 3P* -18.262804551 Ry :3P 005: 3P -17.492041085 Ry :3DD005: 3D* -8.405197603 Ry :3D 005: 3D -8.270703355 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.677554784 0.000000000 0.000000000 86.677554784 :1S 006: 1S -1169.831814884 Ry :2S 006: 2S -157.442437272 Ry :2PP006: 2P* -143.180705010 Ry :2P 006: 2P -138.152694438 Ry :3S 006: 3S -23.441283191 Ry :3PP006: 3P* -18.262504374 Ry :3P 006: 3P -17.491740759 Ry :3DD006: 3D* -8.404896119 Ry :3D 006: 3D -8.270401817 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.762775534 0.000000000 0.000000000 265.762775534 :1S 007: 1S -36.591512399 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586546432 0.000000000 0.000000000 266.586546432 :1S 008: 1S -36.591307847 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786888981 0.000000000 0.000000000 265.786888981 :1S 009: 1S -36.591526494 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.571484983 0.000000000 0.000000000 266.571484983 :1S 010: 1S -36.591318474 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.644249843 -180.050781263 -180.061531797 -1.804137337 :1S 011: 1S -36.638238059 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634854189 -180.055469992 -180.043535143 1.806141579 :1S 012: 1S -36.638237494 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.710742 0.000000 5496469.112553 5504166.823295 :RTO002: 2 7697.704474 0.000000 5496469.116449 5504166.820923 :RTO003: 3 163.938018 0.000000 72195.838602 72359.776620 :RTO004: 4 163.918178 0.000000 72195.839378 72359.757556 :RTO005: 5 163.937806 0.000000 72195.838583 72359.776390 :RTO006: 6 163.917916 0.000000 72195.839312 72359.757227 :RTO007: 7 15.118808 0.000000 304.084544 319.203352 :RTO008: 8 15.117673 0.000000 304.084640 319.202312 :RTO009: 9 15.118719 0.000000 304.084551 319.203270 :RTO010: 10 15.117747 0.000000 304.084637 319.202384 :RTO011: 11 14.964570 0.000000 304.065511 319.030082 :RTO012: 12 14.964544 0.000000 304.065513 319.030056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2835616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2325120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2325103 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376659 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378982 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376640 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379271 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5689026 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689868 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688945 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689917 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971178 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971222 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00529 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711779 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335496 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376583 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378881 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688782 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689620 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688720 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689554 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970882 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007918 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000058 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000159 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000074 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000294 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000220 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000275 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000270 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000361 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000351 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000379 :DIS : CHARGE DISTANCE ( 0.0008093 for atom 1 spin 1) 0.0001370 :BIG check (qbig,qrms,qtot) 0.270D-03 0.215D-03 0.137D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 45 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.130E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 3.159E-04 % Step History 1 1.5796E-02 6.5741E-01 1.6425E-01 1.0000E+00 2 1.9896E-02 2.6870E+00 2.2854E-01 1.0000E+00 3 1.6163E-02 3.1527E+00 8.9286E-02 1.0000E+00 4 1.2500E-02 1.3904E+00 2.9449E-02 1.0000E+00 5 1.2500E-02 2.8661E-01 2.2207E-02 1.0000E+00 6 1.2500E-02 5.1560E-01 7.5940E-02 1.0000E+00 7 1.5470E-02 2.6020E+00 1.4146E-01 1.0000E+00 8 1.2545E-02 2.6020E+00 6.1259E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 37 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -2.522399E-04 0.000000E+00 1.509234E-04 6.315791E+00 6.316045E+00 0.000000E+00 2 1.981186E-05 1.603422E-04 1.836677E-05 1.207719E+00 1.207442E+00 0.000000E+00 3 1.981186E-05 -1.603422E-04 4.822405E-05 3.681183E-01 3.678487E-01 0.000000E+00 4 -9.989167E-05 0.000000E+00 -1.888181E-04 9.958526E-02 9.956756E-02 0.000000E+00 5 7.631517E-06 0.000000E+00 -4.469223E-05 6.618897E-03 6.608773E-03 0.000000E+00 6 -5.552595E-06 0.000000E+00 -1.196260E-05 1.340149E-03 1.347491E-03 0.000000E+00 7 1.223321E-06 8.237744E-07 2.028044E-05 6.832737E-04 6.852860E-04 0.000000E+00 8 1.223321E-06 -8.237744E-07 -3.003041E-04 1.443686E-04 1.468323E-04 0.000000E+00 :INFO : / 0.317D+03 0.250D+05 :INFO : Ratio Explained 1.045E-06 Expected diagonalization 4.9099E+00 2.5000E-04 :INFO : Singular value 6.316E+00 Weight 1.000E+00 Projections -4.142E-04 -1.662E-03 :INFO : Singular value 1.207E+00 Weight 1.000E+00 Projections 3.399E-03 -5.638E-04 :INFO : Singular value 3.678E-01 Weight 1.000E+00 Projections 1.863E-03 -2.032E-04 :INFO : Singular value 9.957E-02 Weight 1.000E+00 Projections 7.440E-04 -1.297E-03 :INFO : Singular value 6.609E-03 Weight 9.986E-01 Projections -1.874E-03 1.750E-03 :INFO : Singular value 1.348E-03 Weight 9.667E-01 Projections -6.301E-04 3.145E-05 :INFO : Singular value 6.853E-04 Weight 8.825E-01 Projections -9.757E-04 3.526E-03 :INFO : Singular value 1.468E-04 Weight 2.565E-01 Projections -1.809E-04 -5.828E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 166.37 6.015E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 168.35 1.036E+04 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.114D-01 0.200D+00 0.222D+01 0.125D-01 :DIRM : MEMORY 8/8 RESCALE 3.93 RED 0.972 PRED 0.061 NEXT 0.068 COND 6.81E-01 :INFOA : Angle MSEC to MSR1 Full 63.05 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.436E-06 |PRATT|= 3.317E-03 ANGLE= 100.3 DEGREES :DIRQ : |MSR1|= 3.006E-06 |PRATT|= 2.671E-03 ANGLE= 80.1 DEGREES :DIR : |MSR1|= 3.331E-06 |PRATT|= 4.259E-03 ANGLE= 87.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.013 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335495 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378835 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376586 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378878 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688783 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689622 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688722 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689555 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.26408087 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.784 0.000 0.000 -6.784 partial forces :FOR002: 2.ATOM 6.855 0.000 0.000 6.855 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.832 0.000 0.000 2.832 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.182 0.000 0.000 -83.182 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.808 0.000 0.000 -83.808 partial forces :FOR011: 11.ATOM 84.666 59.867 59.863 0.829 partial forces :FOR012: 12.ATOM 84.657 59.857 59.860 -0.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.784 partial forces :FCA002: 2.ATOM 0.000 0.000 6.855 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.832 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.182 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.808 partial forces :FCA011: 11.ATOM 59.867 59.863 0.829 partial forces :FCA012: 12.ATOM 59.857 59.860 -0.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.784446216 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.855038893 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.844114500 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.533279174 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.831976368 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547889983 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181732733 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.829024239 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.208241588 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.807979157 partial forces :FGL011: 11.ATOM 59.866566921 59.863483025 0.829238559 partial forces :FGL012: 12.ATOM 59.857352949 59.859894765 -0.826468908 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE127:127. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53383 *10**21 V / m**2 V20 TOT/SRF= 3.92641 -0.07047 V22 TOT/SRF= 0.00824 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25868 -0.00193 0.00000 -2.25846 0.00000 0.00000 -0.00193 -2.27515 0.00000 0.00000 -2.27537 0.00000 0.00000 0.00000 4.53383 0.00000 0.00000 4.53383 MAIN DIRECTIONS OF THE EFG 1.0000 0.1159 0.0000 -0.1159 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00373 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10467E+00 :EFG002: EFG = 4.52390 *10**21 V / m**2 V20 TOT/SRF= 3.91782 -0.07050 V22 TOT/SRF= 0.00267 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25928 0.00195 0.00000 -2.25864 0.00000 0.00000 0.00195 -2.26462 0.00000 0.00000 -2.26526 0.00000 0.00000 0.00000 4.52390 0.00000 0.00000 4.52390 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3268 0.0000 0.3268 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.1 :ETA002: ASYMM. ETA = 0.00146 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51030 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00864 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21608 3.30285 0.00000 6.51030 0.00000 0.00000 3.30285 3.19880 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97069 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56357 -0.03583 V22 TOT/SRF= -0.01322 -0.00009 V22M TOT/SRF= 3.33161 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19891 3.33161 0.00000 -0.11951 0.00000 0.00000 3.33161 3.22535 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42426 0.00000 0.00000 -6.42426 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50919 *10**21 V / m**2 V20 TOT/SRF= -5.55575 -0.03580 V22 TOT/SRF= 0.01136 0.00009 V22M TOT/SRF= -3.30155 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21897 -3.30155 0.00000 6.50919 0.00000 0.00000 -3.30155 3.19626 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41523 0.00000 0.00000 -6.41523 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01210 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20033 -3.33132 0.00000 -0.11891 0.00000 0.00000 -3.33132 3.22453 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42486 0.00000 0.00000 -6.42486 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96366 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24794 *10**21 V / m**2 V20 TOT/SRF= 7.14293 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12415 0.07796 0.00000 -4.20193 0.00000 0.00000 0.07796 -4.12379 0.00000 0.00000 -4.04601 0.00000 0.00000 0.00000 8.24794 0.00000 0.00000 8.24794 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29614 *10**21 V / m**2 V20 TOT/SRF= 7.18467 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14412 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19395 0.00000 0.00000 0.00000 8.29614 0.00000 0.00000 8.29614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24719 *10**21 V / m**2 V20 TOT/SRF= 7.14228 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12225 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17110 0.00000 0.00000 0.00000 8.24719 0.00000 0.00000 8.24719 MAIN DIRECTIONS OF THE EFG 1.0000 0.9721 0.0000 -0.9721 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29502 *10**21 V / m**2 V20 TOT/SRF= 7.18370 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14352 -0.07894 0.00000 -4.06847 0.00000 0.00000 -0.07894 -4.15151 0.00000 0.00000 -4.22656 0.00000 0.00000 0.00000 8.29502 0.00000 0.00000 8.29502 MAIN DIRECTIONS OF THE EFG 1.0000 0.9507 0.0000 -0.9507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75664 *10**21 V / m**2 V20 TOT/SRF= -5.94860 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32218 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43456 -9.32218 -0.07626 12.75664 0.00000 0.00000 -9.32218 3.43429 -0.11411 0.00000 -5.86962 0.00000 -0.07626 -0.11411 -6.86885 0.00000 0.00000 -6.88702 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07975 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55255E+00 :EFG012: EFG = 12.75676 *10**21 V / m**2 V20 TOT/SRF= -5.94804 -0.47971 V22 TOT/SRF= 0.00043 -0.00000 V22M TOT/SRF= -9.32262 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43453 -9.32262 0.07428 12.75676 0.00000 0.00000 -9.32262 3.43367 0.11664 0.00000 -5.87025 0.00000 0.07428 0.11664 -6.86820 0.00000 0.00000 -6.88651 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07966 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.720745744 0.000000000 0.000000000 -30.720745744 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.981135873 0.000000000 0.000000000 30.981135873 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.668233103 0.000000000 0.000000000 -91.668233103 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.252841299 0.000000000 0.000000000 -84.252841299 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.866593152 0.000000000 0.000000000 -91.866593152 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.131396655 0.000000000 0.000000000 -84.131396655 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.945300331 0.000000000 0.000000000 -348.945300331 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.416053442 0.000000000 0.000000000 -350.416053442 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.995433990 0.000000000 0.000000000 -348.995433990 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.380164334 0.000000000 0.000000000 -350.380164334 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.310621598 239.917827125 239.925405405 2.633248671 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.292061152 239.913145800 239.903848015 -2.632288047 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254490E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254490E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254488E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254488E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4533998E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4533998E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540114E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540114E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534050E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534050E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540036E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540036E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234566E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234566E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212366E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212366E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234862E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234862E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212406E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212406E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444521E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444521E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444506E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444506E-02 :DEN : DENSITY INTEGRAL = -154607.59181299 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 154 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 143 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 153 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 152 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 139 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 173 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 171 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 166 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 197 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 188 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 194 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 188 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984512 -6.2984485 -6.2984483 -6.2984459 -6.2981502 :EIG00006: -6.2981501 -6.2981486 -6.2981486 -3.6852852 -3.6852732 :EIG00011: -3.6852716 -3.6852664 -3.6852575 -3.6852562 -3.6852392 :EIG00016: -3.6852359 -3.6851920 -3.6851893 -3.6851888 -3.6851859 :EIG00021: -3.6851780 -3.6851732 -3.6851715 -3.6851708 -3.6851284 :EIG00026: -3.6850931 -3.6850768 -3.6850754 -3.6850690 -3.6850521 :EIG00031: -3.6850515 -3.6850366 -3.6784829 -3.6784776 -3.6784745 :EIG00036: -3.6784633 -3.6784387 -3.6784303 -3.6784292 -3.6784270 :EIG00041: -3.6771375 -3.6771248 -3.6771202 -3.6771172 -3.6771155 :EIG00046: -3.6771101 -3.6771064 -3.6771047 -3.6771031 -3.6771018 :EIG00051: -3.6770982 -3.6770965 -3.6770890 -3.6770834 -3.6770804 :EIG00056: -3.6770793 -3.6681570 -3.6681560 -3.6681540 -3.6681471 :EIG00061: -3.6681450 -3.6681317 -3.6681126 -3.6680913 -3.1244018 :EIG00066: -3.1243981 -3.1243971 -3.1243917 -3.1243768 -3.1243723 :EIG00071: -3.1243662 -3.1243602 -3.1230680 -3.1230660 -3.1230382 :EIG00076: -3.1230370 -3.1230271 -3.1230200 -3.1230199 -3.1230095 :EIG00081: -3.1184712 -3.1184443 -3.1184380 -3.1184046 -3.1183803 :EIG00086: -3.1183801 -3.1183624 -3.1183623 -1.9415850 -1.9413330 :EIG00091: -1.9409161 -1.9405480 -1.9377503 -1.9373916 -1.9370280 :EIG00096: -1.9369006 -1.9367810 -1.9367675 -1.9367076 -1.9365772 :EIG00101: -1.9358709 -1.9358678 -1.9358649 -1.9358634 -0.8931897 :EIG00106: -0.8923902 -0.8912758 -0.8905045 -0.8340968 -0.8340931 :EIG00111: -0.8339986 -0.8339956 -0.8016294 -0.8015889 -0.8015698 :EIG00116: -0.8014604 -0.8005860 -0.8005697 -0.8004668 -0.8004647 :EIG00121: -0.7471477 -0.7459529 -0.7415848 -0.7413386 -0.7413312 :EIG00126: -0.7392424 -0.7392412 -0.7339967 -0.7250809 -0.7229406 :EIG00131: -0.7229384 -0.7220325 -0.7205070 -0.7205059 -0.7196703 :EIG00136: -0.7195524 -0.6442095 -0.6442080 -0.6416856 -0.6416661 :EIG00141: -0.6372524 -0.6372147 -0.6322343 -0.6322199 -0.6277974 :EIG00146: -0.6277925 -0.6258208 -0.6258195 -0.6236672 -0.6236538 :EIG00151: -0.6223642 -0.6223204 -0.6200613 -0.6199437 -0.6176854 :EIG00156: -0.6174909 -0.6144551 -0.6142013 -0.6141057 -0.6119078 :EIG00161: -0.6090621 -0.6078727 -0.6042424 -0.6023624 -0.6017108 :EIG00166: -0.6014035 -0.6013435 -0.6011108 -0.6002944 -0.5980826 :EIG00171: -0.5979855 -0.5969841 -0.5964677 -0.5960795 -0.5960585 :EIG00176: -0.5947874 -0.5920155 -0.5919826 -0.5896716 -0.5896258 :EIG00181: -0.5799875 -0.5748087 -0.5740362 -0.5731635 -0.0333183 :EIG00186: -0.0333102 -0.0333090 -0.0332824 -0.0286495 -0.0286370 :EIG00191: -0.0286282 -0.0286234 0.0583942 0.0584013 0.0597141 :EIG00196: 0.0597145 0.1404233 0.1404425 0.1413003 0.1413644 :EIG00201: 0.1431644 0.1432192 0.1442009 0.1442115 0.1613221 :EIG00206: 0.1617591 0.1638461 0.1663406 0.1693382 0.1693397 :EIG00211: 0.1726997 0.1727000 0.1871947 0.1873951 0.1879490 :EIG00216: 0.1885492 0.1917634 0.1921142 0.1926125 0.1929901 :EIG00221: 0.2249202 0.2340679 0.2448103 0.2496245 0.2687169 :EIG00226: 0.2687945 0.2692713 0.2693061 0.2697297 0.2701783 :EIG00231: 0.2706978 0.2724181 0.3100156 0.3103159 0.3173819 :EIG00236: 0.3184650 0.3318087 0.3318608 0.3333534 0.3341429 :EIG00241: 0.3355966 0.3356909 0.3365063 0.3378075 0.3378871 :EIG00246: 0.3385358 0.3394141 0.3436088 0.3445679 0.3461152 :EIG00251: 0.3468745 0.3474536 0.3539487 0.3600963 0.3602223 :EIG00256: 0.3630716 0.3643174 0.3685905 0.3718429 0.3723163 :EIG00261: 0.3734608 0.3756354 0.3794726 0.3814638 0.3816039 :EIG00266: 0.3844518 0.3861473 0.3906829 0.3927515 0.3935334 :EIG00271: 0.3953793 0.3958029 0.3961229 0.3977653 0.3989682 :EIG00276: 0.3994465 0.3996332 0.3998011 0.4021463 0.4027115 :EIG00281: 0.4081890 0.4082899 0.4148017 0.4148155 0.4812159 :EIG00286: 0.4812509 0.4874230 0.4876066 0.4960372 0.4962348 :EIG00291: 0.5010855 0.5012832 0.5017572 0.5017726 0.5021700 :EIG00296: 0.5022385 0.5774039 0.5776973 0.5780605 0.5784516 :EIG00301: 0.5792988 0.5801933 0.5803605 0.5805395 0.6606160 :EIG00306: 0.6606305 0.6614181 0.6615486 0.6855947 0.6904267 :EIG00311: 0.6931756 0.6933415 0.7647658 0.7679551 0.7720284 :EIG00316: 0.7778172 0.7834831 0.7836826 0.7874648 0.7901610 :EIG00321: 0.7908738 0.7971461 0.8000698 0.8155268 0.8407456 :EIG00326: 0.8407792 0.8561708 0.8562333 0.8808897 0.8809625 :EIG00331: 0.8843810 0.8969180 0.9019297 0.9027057 0.9042115 :EIG00336: 0.9127612 0.9202482 0.9229273 0.9404325 0.9582840 :EIG00341: 0.9674198 0.9675806 0.9675957 0.9677937 0.9693742 :EIG00346: 0.9695698 0.9700405 0.9705056 0.9852645 1.0017437 :EIG00351: 1.0031768 1.0046685 1.0060746 1.0065271 1.0159639 :EIG00356: 1.0165668 1.0170457 1.0170711 1.0220547 1.0222928 :EIG00361: 1.0223062 1.0223804 1.0275849 1.0306409 1.0321960 :EIG00366: 1.0398947 1.0470373 1.0534113 1.0561942 1.0563241 :EIG00371: 1.0772449 1.0778158 1.0921090 1.1004726 1.1099164 :EIG00376: 1.1156498 1.1237267 1.1249737 1.1419226 1.1463123 :EIG00381: 1.1463732 1.1486981 1.1494054 1.1519416 1.1596143 :EIG00386: 1.1716783 1.1722440 1.1742393 1.1750684 1.1755549 :EIG00391: 1.1766491 1.1769402 1.1776102 1.1785902 1.1788260 :EIG00396: 1.1806078 1.1892182 1.1894066 1.1900300 1.1929702 :EIG00401: 1.1930105 1.1933960 1.1937952 1.1946784 1.2014059 :EIG00406: 1.2080556 1.2136309 1.2160305 1.2441306 1.2448546 :EIG00411: 1.2769015 1.2790450 1.2817687 1.2853730 1.2874004 :EIG00416: 1.2956480 1.2985680 1.3107005 1.3244892 1.3274423 :EIG00421: 1.3351366 1.3385178 1.3407836 1.3417333 1.3446650 :EIG00426: 1.3592801 1.3603445 1.3905413 1.4081761 1.4082319 :EIG00431: 1.4083394 1.4083443 1.4231613 1.4232800 1.4416143 :EIG00436: 1.4432729 1.4617344 1.4654173 1.4661012 1.4715768 :EIG00441: 1.4720391 1.4734897 1.4875439 1.4931529 1.4951300 :EIG00446: 1.4979935 1.4997815 1.5147349 1.5293016 1.5357710 :EIG00451: 1.5384425 1.5442120 1.5583234 1.5607389 1.5622445 :EIG00456: 1.5630289 1.5632113 1.5677020 1.5692603 1.5699747 :EIG00461: 1.5726789 1.5732938 1.5751039 1.5752087 1.5948405 :EIG00466: 1.5969393 1.6148306 1.6198063 1.6238501 1.6362286 :EIG00471: 1.6505705 1.6509100 1.6606214 1.6711896 1.6771351 :EIG00476: 1.6826633 1.6831768 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133803 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286190 1.8318782 1.8320339 :EIG00496: 1.8515392 1.8568161 1.8579726 1.8690394 1.8794947 :EIG00501: 1.8950681 1.9016389 1.9023793 1.9076950 1.9112165 :EIG00506: 1.9114464 1.9257787 1.9407357 1.9440972 1.9470048 :EIG00511: 1.9487438 1.9499829 1.9606619 1.9617349 1.9725517 :EIG00516: 1.9787574 1.9801227 1.9824906 1.9866892 1.9964405 :EIG00521: 2.0051105 2.0113795 2.0120326 2.0122302 2.0187625 :EIG00526: 2.0189829 2.0231434 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336389 2.0361319 2.0399896 2.0410357 2.0412011 :EIG00536: 2.0442993 2.0476736 2.0506261 2.0555029 2.0589164 :EIG00541: 2.0606333 2.0697569 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868185 2.0899038 2.0931706 2.0973734 2.0993029 :EIG00551: 2.1021391 2.1032071 2.1035799 2.1106832 2.1111700 :EIG00556: 2.1148825 2.1155805 2.1164075 2.1165690 2.1265010 :EIG00561: 2.1276940 2.1292692 2.1299264 2.1414366 2.1426959 :EIG00566: 2.1448556 2.1486835 2.1554528 2.1646422 2.1708492 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056454 :EIG00576: 2.2271994 2.2536514 2.2556466 2.2621883 2.2649456 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785084 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981219 :EIG00591: 2.2982659 2.3056892 2.3073657 2.3120467 2.3130775 :EIG00596: 2.3167563 2.3172440 2.3178630 2.3322188 2.3348103 :EIG00601: 2.3431152 2.3484461 2.3493511 2.3508345 2.3570721 :EIG00606: 2.3577006 2.3592365 2.3614930 2.3617298 2.3631053 :EIG00611: 2.3684987 2.3732382 2.3798245 2.3812824 2.3886453 :EIG00616: 2.3923430 2.3996198 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066483 2.4125241 2.4135098 2.4152636 2.4171930 :EIG00626: 2.4186599 2.4233363 2.4234353 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419819 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629457 2.4639000 2.4642555 2.4729477 2.4754662 :EIG00641: 2.4770096 2.4796628 2.4816430 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957811 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984512 -6.2984512 -6.2984485 -6.2984485 -6.2984483 -6.2984483 -6.2984459 -6.2984459 -6.2981502 -6.2981502 -6.2981501 -6.2981501 -6.2981486 -6.2981486 -6.2981486 -6.2981486 -3.8134861 -3.8134861 -3.8134602 -3.8134602 -3.8134478 -3.8134478 -3.8134212 -3.8134212 -3.8134207 -3.8134207 -3.8134100 -3.8134100 -3.8134078 -3.8134078 -3.8134038 -3.8134038 -3.8133149 -3.8133149 -3.8133097 -3.8133097 -3.8133001 -3.8133001 -3.8132925 -3.8132925 -3.8132402 -3.8132402 -3.8132349 -3.8132349 -3.8132340 -3.8132340 -3.8132332 -3.8132332 -3.8044793 -3.8044793 -3.8044660 -3.8044660 -3.8044603 -3.8044603 -3.8044553 -3.8044553 -3.8044525 -3.8044525 -3.8044495 -3.8044495 -3.8044470 -3.8044470 -3.8044321 -3.8044321 -3.7062442 -3.7062442 -3.7060862 -3.7060861 -3.7059648 -3.7059648 -3.7059421 -3.7059421 -3.7052212 -3.7052211 -3.7050986 -3.7050986 -3.7050967 -3.7050967 -3.7049336 -3.7049335 -3.5868102 -3.5868102 -3.5867893 -3.5867892 -3.5867744 -3.5867744 -3.5867545 -3.5867545 -3.5867233 -3.5867233 -3.5867133 -3.5867133 -3.5867107 -3.5867107 -3.5867078 -3.5867078 -3.5827091 -3.5827091 -3.5826945 -3.5826945 -3.5826918 -3.5826918 -3.5826595 -3.5826595 -3.5826449 -3.5826449 -3.5826368 -3.5826368 -3.5826356 -3.5826356 -3.5826340 -3.5826340 -3.5815448 -3.5815448 -3.5815363 -3.5815363 -3.5815255 -3.5815255 -3.5815238 -3.5815238 -3.5815018 -3.5815018 -3.5814899 -3.5814899 -3.5814877 -3.5814877 -3.5814822 -3.5814822 -3.5739781 -3.5739781 -3.5739655 -3.5739655 -3.5739616 -3.5739616 -3.5739576 -3.5739576 -3.5739534 -3.5739534 -3.5739506 -3.5739506 -3.5739446 -3.5739446 -3.5739233 -3.5739233 -2.8440784 -2.8440784 -2.8440223 -2.8440223 -2.8439902 -2.8439902 -2.8439308 -2.8439308 -2.8414995 -2.8414995 -2.8414572 -2.8414572 -2.8414482 -2.8414482 -2.8414370 -2.8414370 -2.8387116 -2.8387115 -2.8386510 -2.8386510 -2.8386164 -2.8386164 -2.8386030 -2.8386030 -2.8383631 -2.8383631 -2.8383523 -2.8383523 -2.8383192 -2.8383192 -2.8383050 -2.8383050 -1.9415848 -1.9415848 -1.9413317 -1.9413317 -1.9409129 -1.9409129 -1.9405428 -1.9405428 -1.9377498 -1.9377498 -1.9373894 -1.9373894 -1.9370251 -1.9370251 -1.9368990 -1.9368990 -1.9367809 -1.9367809 -1.9367673 -1.9367673 -1.9367066 -1.9367066 -1.9365742 -1.9365742 -1.9358709 -1.9358709 -1.9358678 -1.9358678 -1.9358649 -1.9358649 -1.9358634 -1.9358634 -0.8936239 -0.8936239 -0.8928255 -0.8928255 -0.8917165 -0.8917165 -0.8909519 -0.8909519 -0.8347703 -0.8347703 -0.8347673 -0.8347673 -0.8346671 -0.8346671 -0.8346657 -0.8346657 -0.8044210 -0.8044210 -0.8044056 -0.8044056 -0.8043641 -0.8043641 -0.8043219 -0.8043219 -0.7981015 -0.7981015 -0.7980710 -0.7980710 -0.7980572 -0.7980572 -0.7980438 -0.7980438 -0.7487165 -0.7487165 -0.7477083 -0.7477083 -0.7434976 -0.7434976 -0.7423184 -0.7423184 -0.7423118 -0.7423118 -0.7403297 -0.7403296 -0.7403116 -0.7403116 -0.7360578 -0.7360578 -0.7259949 -0.7259949 -0.7245925 -0.7245925 -0.7245800 -0.7245800 -0.7238139 -0.7238139 -0.7225075 -0.7225075 -0.7224666 -0.7224666 -0.7207738 -0.7207738 -0.7205633 -0.7205633 -0.6760844 -0.6760844 -0.6760799 -0.6760799 -0.6743448 -0.6743448 -0.6742914 -0.6742914 -0.6640003 -0.6640003 -0.6636388 -0.6636388 -0.6628788 -0.6628787 -0.6615411 -0.6615411 -0.6594312 -0.6594312 -0.6589921 -0.6589920 -0.6573400 -0.6573400 -0.6569181 -0.6569181 -0.6552320 -0.6552320 -0.6551346 -0.6551346 -0.6546177 -0.6546177 -0.6544655 -0.6544655 -0.6110508 -0.6110508 -0.6110475 -0.6110475 -0.6109157 -0.6109157 -0.6109134 -0.6109134 -0.5946725 -0.5946725 -0.5945421 -0.5945421 -0.5940233 -0.5940233 -0.5936220 -0.5936220 -0.5924817 -0.5924817 -0.5917518 -0.5917518 -0.5916117 -0.5916117 -0.5902597 -0.5902597 -0.5852586 -0.5852586 -0.5847228 -0.5847228 -0.5845038 -0.5845038 -0.5835801 -0.5835801 -0.5823640 -0.5823640 -0.5814364 -0.5814364 -0.5796350 -0.5796350 -0.5786336 -0.5786336 -0.5779995 -0.5779995 -0.5774483 -0.5774483 -0.5759076 -0.5759076 -0.5751556 -0.5751556 -0.5725182 -0.5725182 -0.5724424 -0.5724424 -0.5716958 -0.5716958 -0.5715994 -0.5715994 -0.5646736 -0.5646736 -0.5593531 -0.5593531 -0.5573898 -0.5573898 -0.5572759 -0.5572759 -0.0346086 -0.0346086 -0.0345995 -0.0345995 -0.0345993 -0.0345993 -0.0345766 -0.0345766 -0.0313213 -0.0313213 -0.0313109 -0.0313109 -0.0313000 -0.0313000 -0.0312990 -0.0312990 0.0589383 0.0589383 0.0589460 0.0589460 0.0603129 0.0603129 0.0603145 0.0603145 0.1326884 0.1326885 0.1326898 0.1326898 0.1329544 0.1329544 0.1329722 0.1329722 0.1462090 0.1462090 0.1462683 0.1462683 0.1464299 0.1464299 0.1464858 0.1464858 0.1579816 0.1579816 0.1583017 0.1583017 0.1600743 0.1600743 0.1621914 0.1621914 0.1725497 0.1725497 0.1727969 0.1727969 0.1734243 0.1734243 0.1739061 0.1739061 0.1748347 0.1748348 0.1755210 0.1755210 0.1757937 0.1757937 0.1758269 0.1758269 0.2055873 0.2055873 0.2059058 0.2059058 0.2064633 0.2064633 0.2069561 0.2069561 0.2285066 0.2285066 0.2366057 0.2366057 0.2455101 0.2455101 0.2490465 0.2490465 0.2603230 0.2603230 0.2607635 0.2607635 0.2628698 0.2628698 0.2650148 0.2650148 0.2730970 0.2730970 0.2733866 0.2733866 0.2740538 0.2740538 0.2743260 0.2743261 0.3098323 0.3098323 0.3101641 0.3101641 0.3169311 0.3169311 0.3180867 0.3180867 0.3312842 0.3312842 0.3317386 0.3317387 0.3333526 0.3333526 0.3338519 0.3338519 0.3338766 0.3338766 0.3344281 0.3344281 0.3357326 0.3357326 0.3369836 0.3369836 0.3387960 0.3387960 0.3394514 0.3394515 0.3401322 0.3401322 0.3442261 0.3442261 0.3447735 0.3447735 0.3455753 0.3455753 0.3465362 0.3465362 0.3474712 0.3474712 0.3542177 0.3542177 0.3583261 0.3583261 0.3586581 0.3586581 0.3615498 0.3615498 0.3626490 0.3626490 0.3691026 0.3691026 0.3719810 0.3719810 0.3723805 0.3723805 0.3734399 0.3734399 0.3756755 0.3756755 0.3779392 0.3779392 0.3799325 0.3799325 0.3807495 0.3807495 0.3842408 0.3842408 0.3846909 0.3846909 0.3906131 0.3906131 0.3920695 0.3920695 0.3925356 0.3925356 0.3946973 0.3946973 0.3949706 0.3949706 0.3969575 0.3969575 0.3970363 0.3970363 0.3989516 0.3989516 0.3999150 0.3999150 0.4001410 0.4001410 0.4009937 0.4009937 0.4021320 0.4021320 0.4037348 0.4037348 0.4081585 0.4081585 0.4083346 0.4083346 0.4147611 0.4147611 0.4148741 0.4148741 0.4707131 0.4707131 0.4771140 0.4771140 0.4848045 0.4848045 0.4885534 0.4885534 0.4903322 0.4903322 0.4939251 0.4939251 0.4985182 0.4985182 0.5006987 0.5006987 0.5085496 0.5085496 0.5094159 0.5094159 0.5125412 0.5125412 0.5159833 0.5159833 0.5613766 0.5613766 0.5619968 0.5619968 0.5625901 0.5625901 0.5627807 0.5627807 0.5922720 0.5922720 0.5929344 0.5929344 0.5934599 0.5934599 0.5935263 0.5935263 0.6645348 0.6645348 0.6645803 0.6645803 0.6653175 0.6653175 0.6653388 0.6653388 0.6900477 0.6900477 0.6951935 0.6951935 0.6982254 0.6982254 0.6985266 0.6985267 0.7647697 0.7647697 0.7683228 0.7683228 0.7720468 0.7720468 0.7779816 0.7779817 0.7839761 0.7839761 0.7864769 0.7864769 0.7918224 0.7918224 0.7945415 0.7945415 0.7949966 0.7949966 0.7972057 0.7972057 0.8014901 0.8014901 0.8155718 0.8155718 0.8408032 0.8408032 0.8408535 0.8408535 0.8563042 0.8563042 0.8563810 0.8563810 0.8810612 0.8810612 0.8811532 0.8811532 0.8843720 0.8843720 0.8968502 0.8968502 0.9021299 0.9021299 0.9029175 0.9029175 0.9042187 0.9042187 0.9127313 0.9127313 0.9202573 0.9202573 0.9229125 0.9229125 0.9404445 0.9404445 0.9583026 0.9583026 0.9673983 0.9673983 0.9675713 0.9675713 0.9676331 0.9676331 0.9677840 0.9677840 0.9732399 0.9732399 0.9734704 0.9734704 0.9739555 0.9739555 0.9744116 0.9744116 0.9852825 0.9852825 1.0017095 1.0017095 1.0031895 1.0031895 1.0045656 1.0045656 1.0059157 1.0059157 1.0064991 1.0064991 1.0159054 1.0159054 1.0160257 1.0160257 1.0173409 1.0173410 1.0182418 1.0182418 1.0221745 1.0221745 1.0223474 1.0223474 1.0225883 1.0225883 1.0226541 1.0226541 1.0277267 1.0277267 1.0307242 1.0307242 1.0324192 1.0324192 1.0401029 1.0401029 1.0473285 1.0473285 1.0535708 1.0535708 1.0563148 1.0563148 1.0564881 1.0564881 1.0772435 1.0772435 1.0779071 1.0779071 1.0921003 1.0921003 1.1004647 1.1004647 1.1098840 1.1098840 1.1155695 1.1155695 1.1228952 1.1228952 1.1257714 1.1257714 1.1420463 1.1420463 1.1461005 1.1461005 1.1462478 1.1462478 1.1488801 1.1488801 1.1496310 1.1496310 1.1523898 1.1523898 1.1598411 1.1598411 1.1717192 1.1717192 1.1722188 1.1722188 1.1742975 1.1742975 1.1747570 1.1747570 1.1757906 1.1757906 1.1768097 1.1768098 1.1768477 1.1768477 1.1777534 1.1777534 1.1787446 1.1787446 1.1789254 1.1789254 1.1806574 1.1806574 1.1890450 1.1890450 1.1893711 1.1893711 1.1900391 1.1900391 1.1927855 1.1927855 1.1931393 1.1931393 1.1934374 1.1934374 1.1938565 1.1938565 1.1948873 1.1948873 1.2014064 1.2014064 1.2083372 1.2083372 1.2134921 1.2134921 1.2163824 1.2163824 1.2440762 1.2440762 1.2449895 1.2449895 1.2768953 1.2768953 1.2790542 1.2790542 1.2817478 1.2817478 1.2853847 1.2853847 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107146 1.3107146 1.3244635 1.3244635 1.3273761 1.3273761 1.3351804 1.3351804 1.3384870 1.3384870 1.3408080 1.3408080 1.3417541 1.3417541 1.3446840 1.3446840 1.3592592 1.3592592 1.3603446 1.3603446 1.3905577 1.3905577 1.4082208 1.4082208 1.4082338 1.4082338 1.4083774 1.4083774 1.4083943 1.4083943 1.4222001 1.4222001 1.4222954 1.4222954 1.4401045 1.4401045 1.4426329 1.4426329 1.4603813 1.4603813 1.4656070 1.4656070 1.4665592 1.4665592 1.4699825 1.4699825 1.4713431 1.4713431 1.4721223 1.4721223 1.4825742 1.4825742 1.4877693 1.4877693 1.4938590 1.4938590 1.4948270 1.4948270 1.4968151 1.4968151 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.236095 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.046814.0399 1.0272 1.0271 1.0246 0.6742 1.2475 0.7314 1.2710 1.2711 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0243 -6.1952 5.8354 -3.1137 0.2194 -0.3578 13.9995 -3.6778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1434 0.2039 0.1384 0.2226 4.8274 0.4182 0.0404 0.2551 QXX QXY QYY QZZ UP TO R :VZZ001: -2.32803 -0.00193 -2.34185 4.66988 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.236092 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.046814.0399 1.0272 1.0271 1.0246 0.6742 1.2475 0.7315 1.2709 1.2711 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0244 -6.1948 5.8354 -3.1137 0.2192 -0.3580 13.9994 -3.6778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1433 0.2034 0.1385 0.2223 4.8276 0.4180 0.0404 0.2553 QXX QXY QYY QZZ UP TO R :VZZ002: -2.33107 0.00196 -2.33893 4.67000 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537830 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9185 -1.9329 5.2536 -0.6195 0.0123 -0.3796 0.0016 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0334 0.2950 0.1544 0.2927 0.1484 0.2835 0.0126 0.2870 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20251 3.28194 3.18486 -6.38737 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538061 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9187 -1.9324 5.2540 -0.6192 0.0124 -0.3759 0.0016 -0.5810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0331 0.2969 0.1540 0.2919 0.1487 0.2835 0.0126 0.2861 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18495 3.31086 3.21192 -6.39687 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537826 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9186 -1.9329 5.2536 -0.6195 0.0122 -0.3800 0.0016 -0.5792 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0334 0.2948 0.1545 0.2925 0.1484 0.2835 0.0126 0.2866 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20493 -3.28088 3.18326 -6.38819 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538094 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9187 -1.9324 5.2540 -0.6192 0.0124 -0.3766 0.0016 -0.5808 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0331 0.2969 0.1540 0.2923 0.1487 0.2834 0.0126 0.2860 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18698 -3.31044 3.20999 -6.39697 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568899 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6669 -0.7124 0.2277 -0.1042 0.0028 -1.1626 0.0007 -1.5393 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0305 0.2318 3.6253 0.2586 0.0112 0.3751 0.0027 0.3866 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80991 0.07765 -3.80930 7.61921 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568984 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0141 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6669 -0.7122 0.2229 -0.1055 0.0028 -1.1623 0.0007 -1.5403 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0304 0.2300 3.6303 0.2595 0.0112 0.3751 0.0027 0.3873 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82934 0.04526 -3.83747 7.66681 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568891 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6669 -0.7124 0.2278 -0.1039 0.0028 -1.1619 0.0007 -1.5373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0305 0.2310 3.6252 0.2583 0.0112 0.3748 0.0027 0.3864 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80798 -0.04706 -3.81007 7.61805 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568989 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0141 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6669 -0.7122 0.2236 -0.1054 0.0028 -1.1638 0.0007 -1.5416 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0304 0.2304 3.6295 0.2595 0.0112 0.3753 0.0027 0.3874 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82882 -0.07860 -3.83734 7.66616 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697137 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6945 3.9511 0.0381 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6567 -0.8119 0.1498 -0.2387 0.0065 -1.6109 0.0018 -2.2288 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0377 0.2649 3.8013 0.2777 0.0316 0.4185 0.0080 0.3906 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13078 -8.35979 3.13028 -6.26107 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697141 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6945 3.9511 0.0381 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6567 -0.8119 0.1516 -0.2360 0.0065 -1.6099 0.0018 -2.2251 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0377 0.2654 3.7995 0.2780 0.0316 0.4187 0.0080 0.3908 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13057 -8.36026 3.12994 -6.26051 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.045616 :SUM : SUM OF EIGENVALUES = -765.994628439 :XSUM : SUM OF EIGENVALUES = -766.545270087 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1239519034 Phidc= 93.8549040573 Eimp-TrlogGimp= -43.0055959252 Tr(Sigma*G)/2-Phidc= -50.7309521539 = 17.5243548354 sum_i Sigma_oo(i)*n(i)/2= 43.3644121601 *n/2= 44.0950842291 :EORB -29.8292522952 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.936840943 0.000000000 0.000000000 23.936840943 :1S 001: 1S -5586.651364926 Ry :2S 001: 2S -975.842869307 Ry :2PP001: 2P* -934.623355396 Ry :2P 001: 2P -814.978679139 Ry :3S 001: 3S -227.562213560 Ry :3PP001: 3P* -209.124543332 Ry :3P 001: 3P -182.925105166 Ry :3DD001: 3D* -152.196875231 Ry :3D 001: 3D -146.536157594 Ry :4S 001: 4S -47.857683684 Ry :4PP001: 4P* -40.081492685 Ry :4P 001: 4P -33.885021682 Ry :4DD001: 4D* -21.153494281 Ry :4D 001: 4D -20.003340634 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.126139206 0.000000000 0.000000000 -24.126139206 :1S 002: 1S -5586.651377962 Ry :2S 002: 2S -975.842883245 Ry :2PP002: 2P* -934.623369139 Ry :2P 002: 2P -814.978693007 Ry :3S 002: 3S -227.562227937 Ry :3PP002: 3P* -209.124557732 Ry :3P 002: 3P -182.925119454 Ry :3DD002: 3D* -152.196889658 Ry :3D 002: 3D -146.536172007 Ry :4S 002: 4S -47.857693610 Ry :4PP002: 4P* -40.081502516 Ry :4P 002: 4P -33.885030750 Ry :4DD002: 4D* -21.153503135 Ry :4D 002: 4D -20.003349250 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.512555432 0.000000000 0.000000000 94.512555432 :1S 003: 1S -1169.832099424 Ry :2S 003: 2S -157.442736720 Ry :2PP003: 2P* -143.181003135 Ry :2P 003: 2P -138.152992827 Ry :3S 003: 3S -23.441583943 Ry :3PP003: 3P* -18.262805306 Ry :3P 003: 3P -17.492041827 Ry :3DD003: 3D* -8.405198371 Ry :3D 003: 3D -8.270704119 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.786546459 0.000000000 0.000000000 86.786546459 :1S 004: 1S -1169.831817264 Ry :2S 004: 2S -157.442439034 Ry :2PP004: 2P* -143.180706883 Ry :2P 004: 2P -138.152696293 Ry :3S 004: 3S -23.441283770 Ry :3PP004: 3P* -18.262504962 Ry :3P 004: 3P -17.491741315 Ry :3DD004: 3D* -8.404896705 Ry :3D 004: 3D -8.270402392 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.698903117 0.000000000 0.000000000 94.698903117 :1S 005: 1S -1169.832097853 Ry :2S 005: 2S -157.442735177 Ry :2PP005: 2P* -143.181001574 Ry :2P 005: 2P -138.152991269 Ry :3S 005: 3S -23.441582885 Ry :3PP005: 3P* -18.262804245 Ry :3P 005: 3P -17.492040781 Ry :3DD005: 3D* -8.405197298 Ry :3D 005: 3D -8.270703051 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.679313681 0.000000000 0.000000000 86.679313681 :1S 006: 1S -1169.831815234 Ry :2S 006: 2S -157.442437598 Ry :2PP006: 2P* -143.180705339 Ry :2P 006: 2P -138.152694767 Ry :3S 006: 3S -23.441283489 Ry :3PP006: 3P* -18.262504672 Ry :3P 006: 3P -17.491741056 Ry :3DD006: 3D* -8.404896416 Ry :3D 006: 3D -8.270402113 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.763055181 0.000000000 0.000000000 265.763055181 :1S 007: 1S -36.591512213 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586593303 0.000000000 0.000000000 266.586593303 :1S 008: 1S -36.591307485 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786896350 0.000000000 0.000000000 265.786896350 :1S 009: 1S -36.591526154 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.571741538 0.000000000 0.000000000 266.571741538 :1S 010: 1S -36.591318320 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.644515250 -180.051057438 -180.061631989 -1.804036464 :1S 011: 1S -36.638238379 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.635060521 -180.055528222 -180.043770113 1.806003032 :1S 012: 1S -36.638237683 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.721436 0.000000 5496469.112881 5504166.834317 :RTO002: 2 7697.750381 0.000000 5496469.116662 5504166.867043 :RTO003: 3 163.937974 0.000000 72195.838603 72359.776578 :RTO004: 4 163.918167 0.000000 72195.839376 72359.757543 :RTO005: 5 163.937763 0.000000 72195.838582 72359.776345 :RTO006: 6 163.917903 0.000000 72195.839313 72359.757217 :RTO007: 7 15.118800 0.000000 304.084544 319.203345 :RTO008: 8 15.117664 0.000000 304.084639 319.202304 :RTO009: 9 15.118711 0.000000 304.084551 319.203263 :RTO010: 10 15.117742 0.000000 304.084637 319.202379 :RTO011: 11 14.964727 0.000000 304.065511 319.030238 :RTO012: 12 14.964697 0.000000 304.065513 319.030209 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2921917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2360815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2360779 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376572 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378885 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376530 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379212 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688993 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689842 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688908 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689893 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971370 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971409 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.04259 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711759 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335495 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378835 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376586 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378878 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688783 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689622 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688722 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689555 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018727 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000128 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000101 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000286 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000159 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000207 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000191 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000301 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000415 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000442 :DIS : CHARGE DISTANCE ( 0.0018727 for atom 2 spin 1) 0.0002893 :BIG check (qbig,qrms,qtot) 0.624D-03 0.500D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 46 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 3.074E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 7.843E-04 % Step History 1 1.9896E-02 2.6870E+00 2.2854E-01 1.0000E+00 2 1.6163E-02 3.1527E+00 8.9286E-02 1.0000E+00 3 1.2500E-02 1.3904E+00 2.9449E-02 1.0000E+00 4 1.2500E-02 2.8661E-01 2.2207E-02 1.0000E+00 5 1.2500E-02 5.1560E-01 7.5940E-02 1.0000E+00 6 1.5470E-02 2.6020E+00 1.4146E-01 1.0000E+00 7 1.2545E-02 9.7169E-01 6.1259E-02 1.0000E+00 8 1.2500E-02 9.7169E-01 6.7519E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 38 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -1.392017E-04 0.000000E+00 -1.302558E-05 7.982800E+00 7.982663E+00 0.000000E+00 2 1.185403E-06 1.175363E-06 -9.843305E-06 1.316273E-02 1.316057E-02 0.000000E+00 3 1.185403E-06 -1.175363E-06 -3.602239E-05 2.250600E-03 2.251123E-03 0.000000E+00 4 -1.348072E-06 0.000000E+00 -1.726181E-05 1.391240E-03 1.390949E-03 0.000000E+00 5 1.281703E-07 2.400764E-07 -2.935493E-05 2.356539E-04 2.353123E-04 0.000000E+00 6 1.281703E-07 -2.400764E-07 -2.151068E-05 1.345647E-04 1.353639E-04 0.000000E+00 7 -2.538663E-07 0.000000E+00 -6.079664E-06 1.979319E-05 1.982854E-05 0.000000E+00 8 -3.378235E-08 0.000000E+00 -5.111936E-06 5.277775E-06 5.371223E-06 0.000000E+00 :INFO : / 0.168D+04 0.573D+05 :INFO : Ratio Explained 5.602E-07 Expected diagonalization 5.2639E-01 2.5000E-04 :INFO : Singular value 7.983E+00 Weight 1.000E+00 Projections 8.147E-04 -3.754E-03 :INFO : Singular value 1.316E-02 Weight 9.996E-01 Projections 2.509E-03 9.955E-04 :INFO : Singular value 2.251E-03 Weight 9.878E-01 Projections 6.709E-03 5.182E-04 :INFO : Singular value 1.391E-03 Weight 9.687E-01 Projections 1.831E-03 -9.833E-03 :INFO : Singular value 2.353E-04 Weight 4.698E-01 Projections -6.264E-03 4.826E-04 :INFO : Singular value 1.354E-04 Weight 2.267E-01 Projections 2.185E-03 1.291E-03 :INFO : Singular value 1.983E-05 Weight 6.253E-03 Projections -8.852E-04 -5.029E-05 :INFO : Singular value 5.370E-06 Weight 4.612E-04 Projections 3.718E-03 3.327E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 176.82 6.056E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 172.43 1.108E+04 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.900D-02 0.200D+00 0.624D+01 0.125D-01 :DIRM : MEMORY 8/8 RESCALE 3.61 RED 2.620 PRED 0.068 NEXT 0.024 COND 9.98E-01 :INFOA : Angle MSEC to MSR1 Full 16.79 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.032E-06 |PRATT|= 8.292E-03 ANGLE= 93.7 DEGREES :DIRQ : |MSR1|= 2.373E-06 |PRATT|= 6.632E-03 ANGLE= 96.0 DEGREES :DIR : |MSR1|= 2.588E-06 |PRATT|= 1.062E-02 ANGLE= 94.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.013 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711770 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335506 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335495 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378835 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376583 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378882 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688783 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689621 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688721 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689556 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27548708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.784 0.000 0.000 -6.784 partial forces :FOR002: 2.ATOM 6.855 0.000 0.000 6.855 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.534 0.000 0.000 2.534 partial forces :FOR005: 5.ATOM 2.832 0.000 0.000 2.832 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.182 0.000 0.000 -83.182 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.209 0.000 0.000 -83.209 partial forces :FOR010: 10.ATOM 83.808 0.000 0.000 -83.808 partial forces :FOR011: 11.ATOM 84.666 59.867 59.864 0.829 partial forces :FOR012: 12.ATOM 84.657 59.858 59.860 -0.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.784 partial forces :FCA002: 2.ATOM 0.000 0.000 6.855 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.534 partial forces :FCA005: 5.ATOM 0.000 0.000 2.832 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.182 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.209 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.808 partial forces :FCA011: 11.ATOM 59.867 59.864 0.829 partial forces :FCA012: 12.ATOM 59.858 59.860 -0.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.783904801 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.854996667 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.844322329 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.533705160 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.832309965 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547917026 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.182245150 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.829460139 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.208537640 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.808422796 partial forces :FGL011: 11.ATOM 59.866769687 59.863773416 0.829212207 partial forces :FGL012: 12.ATOM 59.857617578 59.860077902 -0.826285015 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE128:128. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53389 *10**21 V / m**2 V20 TOT/SRF= 3.92647 -0.07047 V22 TOT/SRF= 0.00825 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25870 -0.00193 0.00000 -2.25847 0.00000 0.00000 -0.00193 -2.27519 0.00000 0.00000 -2.27542 0.00000 0.00000 0.00000 4.53389 0.00000 0.00000 4.53389 MAIN DIRECTIONS OF THE EFG 1.0000 0.1156 0.0000 -0.1156 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00374 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10467E+00 :EFG002: EFG = 4.52386 *10**21 V / m**2 V20 TOT/SRF= 3.91778 -0.07050 V22 TOT/SRF= 0.00266 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25927 0.00195 0.00000 -2.25863 0.00000 0.00000 0.00195 -2.26459 0.00000 0.00000 -2.26523 0.00000 0.00000 0.00000 4.52386 0.00000 0.00000 4.52386 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3278 0.0000 0.3278 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.1 :ETA002: ASYMM. ETA = 0.00146 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00863 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21608 3.30285 0.00000 6.51031 0.00000 0.00000 3.30285 3.19881 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97069 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54376 *10**21 V / m**2 V20 TOT/SRF= -5.56356 -0.03583 V22 TOT/SRF= -0.01321 -0.00009 V22M TOT/SRF= 3.33161 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19891 3.33161 0.00000 -0.11951 0.00000 0.00000 3.33161 3.22534 0.00000 0.00000 6.54376 0.00000 0.00000 0.00000 -6.42425 0.00000 0.00000 -6.42425 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50919 *10**21 V / m**2 V20 TOT/SRF= -5.55575 -0.03580 V22 TOT/SRF= 0.01136 0.00009 V22M TOT/SRF= -3.30155 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21897 -3.30155 0.00000 6.50919 0.00000 0.00000 -3.30155 3.19625 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41523 0.00000 0.00000 -6.41523 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01210 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20032 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22453 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24793 *10**21 V / m**2 V20 TOT/SRF= 7.14292 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12414 0.07796 0.00000 -4.20193 0.00000 0.00000 0.07796 -4.12379 0.00000 0.00000 -4.04601 0.00000 0.00000 0.00000 8.24793 0.00000 0.00000 8.24793 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29614 *10**21 V / m**2 V20 TOT/SRF= 7.18467 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14412 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19395 0.00000 0.00000 0.00000 8.29614 0.00000 0.00000 8.29614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24719 *10**21 V / m**2 V20 TOT/SRF= 7.14228 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12225 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17110 0.00000 0.00000 0.00000 8.24719 0.00000 0.00000 8.24719 MAIN DIRECTIONS OF THE EFG 1.0000 0.9720 0.0000 -0.9720 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29502 *10**21 V / m**2 V20 TOT/SRF= 7.18369 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14351 -0.07894 0.00000 -4.06846 0.00000 0.00000 -0.07894 -4.15150 0.00000 0.00000 -4.22655 0.00000 0.00000 0.00000 8.29502 0.00000 0.00000 8.29502 MAIN DIRECTIONS OF THE EFG 1.0000 0.9507 0.0000 -0.9507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75663 *10**21 V / m**2 V20 TOT/SRF= -5.94860 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32217 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43456 -9.32217 -0.07626 12.75663 0.00000 0.00000 -9.32217 3.43429 -0.11411 0.00000 -5.86961 0.00000 -0.07626 -0.11411 -6.86885 0.00000 0.00000 -6.88702 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07975 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75675 *10**21 V / m**2 V20 TOT/SRF= -5.94804 -0.47971 V22 TOT/SRF= 0.00043 -0.00000 V22M TOT/SRF= -9.32261 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43453 -9.32261 0.07428 12.75675 0.00000 0.00000 -9.32261 3.43367 0.11664 0.00000 -5.87024 0.00000 0.07428 0.11664 -6.86820 0.00000 0.00000 -6.88651 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07966 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.719651931 0.000000000 0.000000000 -30.719651931 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.981879383 0.000000000 0.000000000 30.981879383 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.668717336 0.000000000 0.000000000 -91.668717336 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.254400621 0.000000000 0.000000000 -84.254400621 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.867402963 0.000000000 0.000000000 -91.867402963 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.130246583 0.000000000 0.000000000 -84.130246583 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.944582724 0.000000000 0.000000000 -348.944582724 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.415448466 0.000000000 0.000000000 -350.415448466 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994960022 0.000000000 0.000000000 -348.994960022 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.379695260 0.000000000 0.000000000 -350.379695260 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309967434 239.917445668 239.924862776 2.633151347 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.291825539 239.912898192 239.903758585 -2.632636592 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254491E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254491E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254490E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254490E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534000E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534000E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540116E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540116E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534053E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534053E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540038E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540038E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234586E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234586E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212382E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212382E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234880E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234880E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212427E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212427E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444525E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444525E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444509E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444509E-02 :DEN : DENSITY INTEGRAL = -154607.59190604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 147 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 141 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 152 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 140 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 161 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 175 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 166 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 170 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 193 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 189 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 188 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984511 -6.2984484 -6.2984482 -6.2984458 -6.2981501 :EIG00006: -6.2981500 -6.2981485 -6.2981485 -3.6852851 -3.6852731 :EIG00011: -3.6852715 -3.6852663 -3.6852574 -3.6852561 -3.6852390 :EIG00016: -3.6852358 -3.6851919 -3.6851892 -3.6851887 -3.6851858 :EIG00021: -3.6851779 -3.6851731 -3.6851713 -3.6851707 -3.6851283 :EIG00026: -3.6850930 -3.6850767 -3.6850753 -3.6850689 -3.6850520 :EIG00031: -3.6850514 -3.6850365 -3.6784827 -3.6784775 -3.6784744 :EIG00036: -3.6784632 -3.6784386 -3.6784302 -3.6784291 -3.6784269 :EIG00041: -3.6771374 -3.6771247 -3.6771201 -3.6771171 -3.6771154 :EIG00046: -3.6771100 -3.6771063 -3.6771046 -3.6771030 -3.6771016 :EIG00051: -3.6770980 -3.6770964 -3.6770889 -3.6770832 -3.6770803 :EIG00056: -3.6770792 -3.6681569 -3.6681559 -3.6681539 -3.6681470 :EIG00061: -3.6681449 -3.6681316 -3.6681125 -3.6680912 -3.1244016 :EIG00066: -3.1243980 -3.1243970 -3.1243916 -3.1243767 -3.1243722 :EIG00071: -3.1243661 -3.1243601 -3.1230679 -3.1230658 -3.1230381 :EIG00076: -3.1230369 -3.1230270 -3.1230199 -3.1230198 -3.1230094 :EIG00081: -3.1184711 -3.1184442 -3.1184380 -3.1184046 -3.1183802 :EIG00086: -3.1183800 -3.1183623 -3.1183622 -1.9415850 -1.9413330 :EIG00091: -1.9409161 -1.9405480 -1.9377503 -1.9373917 -1.9370281 :EIG00096: -1.9369008 -1.9367810 -1.9367675 -1.9367075 -1.9365771 :EIG00101: -1.9358710 -1.9358678 -1.9358649 -1.9358634 -0.8931896 :EIG00106: -0.8923901 -0.8912757 -0.8905044 -0.8340967 -0.8340930 :EIG00111: -0.8339985 -0.8339955 -0.8016293 -0.8015888 -0.8015697 :EIG00116: -0.8014603 -0.8005859 -0.8005696 -0.8004667 -0.8004646 :EIG00121: -0.7471478 -0.7459529 -0.7415848 -0.7413386 -0.7413312 :EIG00126: -0.7392425 -0.7392412 -0.7339968 -0.7250809 -0.7229406 :EIG00131: -0.7229384 -0.7220325 -0.7205070 -0.7205059 -0.7196704 :EIG00136: -0.7195525 -0.6442095 -0.6442080 -0.6416856 -0.6416661 :EIG00141: -0.6372524 -0.6372147 -0.6322343 -0.6322199 -0.6277974 :EIG00146: -0.6277925 -0.6258209 -0.6258195 -0.6236673 -0.6236538 :EIG00151: -0.6223642 -0.6223205 -0.6200613 -0.6199437 -0.6176854 :EIG00156: -0.6174909 -0.6144551 -0.6142013 -0.6141058 -0.6119078 :EIG00161: -0.6090621 -0.6078727 -0.6042424 -0.6023624 -0.6017108 :EIG00166: -0.6014035 -0.6013435 -0.6011108 -0.6002945 -0.5980826 :EIG00171: -0.5979856 -0.5969841 -0.5964677 -0.5960795 -0.5960585 :EIG00176: -0.5947874 -0.5920155 -0.5919826 -0.5896716 -0.5896258 :EIG00181: -0.5799875 -0.5748087 -0.5740362 -0.5731635 -0.0333182 :EIG00186: -0.0333101 -0.0333089 -0.0332823 -0.0286494 -0.0286368 :EIG00191: -0.0286281 -0.0286233 0.0583943 0.0584014 0.0597142 :EIG00196: 0.0597146 0.1404233 0.1404426 0.1413004 0.1413645 :EIG00201: 0.1431645 0.1432193 0.1442010 0.1442116 0.1613221 :EIG00206: 0.1617591 0.1638461 0.1663406 0.1693382 0.1693397 :EIG00211: 0.1726997 0.1727000 0.1871948 0.1873952 0.1879491 :EIG00216: 0.1885494 0.1917636 0.1921143 0.1926126 0.1929902 :EIG00221: 0.2249202 0.2340680 0.2448104 0.2496246 0.2687169 :EIG00226: 0.2687945 0.2692713 0.2693061 0.2697298 0.2701783 :EIG00231: 0.2706978 0.2724182 0.3100157 0.3103159 0.3173819 :EIG00236: 0.3184651 0.3318087 0.3318608 0.3333535 0.3341429 :EIG00241: 0.3355967 0.3356910 0.3365063 0.3378076 0.3378871 :EIG00246: 0.3385358 0.3394141 0.3436089 0.3445680 0.3461153 :EIG00251: 0.3468746 0.3474536 0.3539488 0.3600963 0.3602223 :EIG00256: 0.3630716 0.3643174 0.3685905 0.3718429 0.3723163 :EIG00261: 0.3734608 0.3756355 0.3794726 0.3814639 0.3816039 :EIG00266: 0.3844518 0.3861474 0.3906829 0.3927515 0.3935334 :EIG00271: 0.3953793 0.3958029 0.3961229 0.3977653 0.3989682 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021463 0.4027115 :EIG00281: 0.4081890 0.4082899 0.4148016 0.4148155 0.4812159 :EIG00286: 0.4812509 0.4874230 0.4876066 0.4960372 0.4962348 :EIG00291: 0.5010855 0.5012832 0.5017574 0.5017727 0.5021701 :EIG00296: 0.5022386 0.5774040 0.5776974 0.5780606 0.5784517 :EIG00301: 0.5792989 0.5801934 0.5803605 0.5805395 0.6606162 :EIG00306: 0.6606306 0.6614182 0.6615488 0.6855948 0.6904267 :EIG00311: 0.6931756 0.6933416 0.7647658 0.7679551 0.7720284 :EIG00316: 0.7778172 0.7834831 0.7836826 0.7874648 0.7901611 :EIG00321: 0.7908739 0.7971461 0.8000698 0.8155268 0.8407456 :EIG00326: 0.8407792 0.8561708 0.8562333 0.8808897 0.8809624 :EIG00331: 0.8843810 0.8969180 0.9019297 0.9027056 0.9042115 :EIG00336: 0.9127612 0.9202482 0.9229273 0.9404325 0.9582840 :EIG00341: 0.9674197 0.9675806 0.9675957 0.9677937 0.9693743 :EIG00346: 0.9695699 0.9700406 0.9705058 0.9852645 1.0017437 :EIG00351: 1.0031768 1.0046685 1.0060746 1.0065271 1.0159638 :EIG00356: 1.0165668 1.0170457 1.0170711 1.0220547 1.0222928 :EIG00361: 1.0223062 1.0223804 1.0275849 1.0306409 1.0321959 :EIG00366: 1.0398946 1.0470373 1.0534113 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921090 1.1004726 1.1099164 :EIG00376: 1.1156498 1.1237267 1.1249738 1.1419226 1.1463123 :EIG00381: 1.1463732 1.1486981 1.1494054 1.1519416 1.1596142 :EIG00386: 1.1716782 1.1722440 1.1742393 1.1750684 1.1755549 :EIG00391: 1.1766491 1.1769402 1.1776102 1.1785902 1.1788260 :EIG00396: 1.1806078 1.1892182 1.1894066 1.1900300 1.1929702 :EIG00401: 1.1930105 1.1933960 1.1937952 1.1946784 1.2014059 :EIG00406: 1.2080556 1.2136309 1.2160305 1.2441306 1.2448546 :EIG00411: 1.2769015 1.2790450 1.2817688 1.2853730 1.2874004 :EIG00416: 1.2956480 1.2985680 1.3107005 1.3244892 1.3274423 :EIG00421: 1.3351366 1.3385178 1.3407836 1.3417333 1.3446650 :EIG00426: 1.3592801 1.3603445 1.3905414 1.4081762 1.4082319 :EIG00431: 1.4083395 1.4083443 1.4231613 1.4232800 1.4416143 :EIG00436: 1.4432729 1.4617344 1.4654173 1.4661012 1.4715768 :EIG00441: 1.4720391 1.4734898 1.4875440 1.4931529 1.4951300 :EIG00446: 1.4979935 1.4997815 1.5147349 1.5293016 1.5357710 :EIG00451: 1.5384425 1.5442120 1.5583235 1.5607390 1.5622446 :EIG00456: 1.5630289 1.5632114 1.5677020 1.5692603 1.5699747 :EIG00461: 1.5726790 1.5732938 1.5751039 1.5752087 1.5948405 :EIG00466: 1.5969393 1.6148307 1.6198064 1.6238501 1.6362286 :EIG00471: 1.6505705 1.6509101 1.6606215 1.6711897 1.6771351 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133803 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515392 1.8568161 1.8579726 1.8690394 1.8794947 :EIG00501: 1.8950681 1.9016389 1.9023793 1.9076950 1.9112165 :EIG00506: 1.9114464 1.9257787 1.9407357 1.9440972 1.9470048 :EIG00511: 1.9487438 1.9499829 1.9606619 1.9617349 1.9725518 :EIG00516: 1.9787574 1.9801227 1.9824906 1.9866892 1.9964405 :EIG00521: 2.0051105 2.0113795 2.0120326 2.0122302 2.0187625 :EIG00526: 2.0189829 2.0231434 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336389 2.0361319 2.0399896 2.0410357 2.0412011 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589164 :EIG00541: 2.0606333 2.0697569 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868185 2.0899038 2.0931706 2.0973734 2.0993029 :EIG00551: 2.1021391 2.1032072 2.1035799 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164075 2.1165690 2.1265010 :EIG00561: 2.1276941 2.1292693 2.1299264 2.1414366 2.1426959 :EIG00566: 2.1448556 2.1486836 2.1554528 2.1646422 2.1708492 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056454 :EIG00576: 2.2271994 2.2536514 2.2556466 2.2621883 2.2649456 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981219 :EIG00591: 2.2982659 2.3056892 2.3073657 2.3120467 2.3130775 :EIG00596: 2.3167563 2.3172440 2.3178631 2.3322188 2.3348103 :EIG00601: 2.3431152 2.3484461 2.3493511 2.3508345 2.3570721 :EIG00606: 2.3577006 2.3592365 2.3614930 2.3617298 2.3631054 :EIG00611: 2.3684987 2.3732382 2.3798245 2.3812824 2.3886453 :EIG00616: 2.3923430 2.3996198 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066483 2.4125241 2.4135098 2.4152636 2.4171930 :EIG00626: 2.4186599 2.4233363 2.4234353 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419819 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629457 2.4639000 2.4642555 2.4729477 2.4754662 :EIG00641: 2.4770096 2.4796628 2.4816430 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984511 -6.2984511 -6.2984484 -6.2984484 -6.2984482 -6.2984482 -6.2984458 -6.2984458 -6.2981501 -6.2981501 -6.2981500 -6.2981500 -6.2981485 -6.2981485 -6.2981485 -6.2981485 -3.8134860 -3.8134860 -3.8134601 -3.8134601 -3.8134477 -3.8134477 -3.8134211 -3.8134211 -3.8134206 -3.8134206 -3.8134099 -3.8134099 -3.8134077 -3.8134077 -3.8134037 -3.8134037 -3.8133147 -3.8133147 -3.8133096 -3.8133096 -3.8132999 -3.8132999 -3.8132923 -3.8132923 -3.8132401 -3.8132401 -3.8132348 -3.8132348 -3.8132339 -3.8132339 -3.8132331 -3.8132331 -3.8044792 -3.8044792 -3.8044659 -3.8044659 -3.8044602 -3.8044602 -3.8044551 -3.8044551 -3.8044524 -3.8044524 -3.8044494 -3.8044494 -3.8044469 -3.8044469 -3.8044320 -3.8044320 -3.7062441 -3.7062441 -3.7060861 -3.7060860 -3.7059647 -3.7059646 -3.7059420 -3.7059420 -3.7052210 -3.7052210 -3.7050985 -3.7050985 -3.7050966 -3.7050966 -3.7049334 -3.7049334 -3.5868101 -3.5868101 -3.5867891 -3.5867891 -3.5867743 -3.5867743 -3.5867544 -3.5867544 -3.5867232 -3.5867232 -3.5867132 -3.5867132 -3.5867106 -3.5867106 -3.5867077 -3.5867076 -3.5827090 -3.5827090 -3.5826944 -3.5826944 -3.5826917 -3.5826917 -3.5826594 -3.5826594 -3.5826448 -3.5826448 -3.5826367 -3.5826367 -3.5826355 -3.5826355 -3.5826339 -3.5826339 -3.5815447 -3.5815447 -3.5815362 -3.5815362 -3.5815254 -3.5815254 -3.5815237 -3.5815237 -3.5815017 -3.5815017 -3.5814897 -3.5814897 -3.5814876 -3.5814876 -3.5814821 -3.5814821 -3.5739780 -3.5739780 -3.5739654 -3.5739654 -3.5739615 -3.5739615 -3.5739575 -3.5739575 -3.5739533 -3.5739533 -3.5739505 -3.5739505 -3.5739445 -3.5739445 -3.5739232 -3.5739232 -2.8440783 -2.8440783 -2.8440222 -2.8440222 -2.8439901 -2.8439901 -2.8439307 -2.8439307 -2.8414994 -2.8414994 -2.8414571 -2.8414571 -2.8414481 -2.8414481 -2.8414369 -2.8414369 -2.8387115 -2.8387115 -2.8386509 -2.8386509 -2.8386163 -2.8386163 -2.8386029 -2.8386029 -2.8383630 -2.8383630 -2.8383522 -2.8383522 -2.8383191 -2.8383191 -2.8383049 -2.8383049 -1.9415848 -1.9415848 -1.9413318 -1.9413318 -1.9409130 -1.9409130 -1.9405429 -1.9405429 -1.9377499 -1.9377499 -1.9373895 -1.9373895 -1.9370253 -1.9370253 -1.9368991 -1.9368991 -1.9367809 -1.9367809 -1.9367673 -1.9367673 -1.9367065 -1.9367065 -1.9365741 -1.9365741 -1.9358710 -1.9358710 -1.9358678 -1.9358678 -1.9358649 -1.9358649 -1.9358634 -1.9358634 -0.8936238 -0.8936238 -0.8928254 -0.8928254 -0.8917164 -0.8917164 -0.8909518 -0.8909518 -0.8347702 -0.8347702 -0.8347672 -0.8347672 -0.8346670 -0.8346670 -0.8346656 -0.8346656 -0.8044209 -0.8044209 -0.8044055 -0.8044055 -0.8043640 -0.8043640 -0.8043218 -0.8043218 -0.7981014 -0.7981014 -0.7980709 -0.7980709 -0.7980571 -0.7980571 -0.7980437 -0.7980437 -0.7487165 -0.7487165 -0.7477083 -0.7477083 -0.7434976 -0.7434976 -0.7423184 -0.7423184 -0.7423118 -0.7423118 -0.7403297 -0.7403297 -0.7403116 -0.7403116 -0.7360578 -0.7360578 -0.7259950 -0.7259950 -0.7245925 -0.7245925 -0.7245800 -0.7245800 -0.7238139 -0.7238139 -0.7225075 -0.7225075 -0.7224666 -0.7224666 -0.7207738 -0.7207738 -0.7205634 -0.7205634 -0.6760844 -0.6760844 -0.6760799 -0.6760799 -0.6743448 -0.6743448 -0.6742914 -0.6742914 -0.6640003 -0.6640003 -0.6636388 -0.6636388 -0.6628788 -0.6628788 -0.6615411 -0.6615411 -0.6594312 -0.6594312 -0.6589921 -0.6589921 -0.6573400 -0.6573400 -0.6569181 -0.6569181 -0.6552320 -0.6552320 -0.6551346 -0.6551346 -0.6546177 -0.6546177 -0.6544655 -0.6544655 -0.6110508 -0.6110508 -0.6110475 -0.6110475 -0.6109157 -0.6109157 -0.6109134 -0.6109134 -0.5946725 -0.5946725 -0.5945421 -0.5945421 -0.5940233 -0.5940233 -0.5936220 -0.5936220 -0.5924817 -0.5924817 -0.5917518 -0.5917518 -0.5916117 -0.5916117 -0.5902597 -0.5902597 -0.5852586 -0.5852586 -0.5847228 -0.5847228 -0.5845038 -0.5845038 -0.5835801 -0.5835801 -0.5823640 -0.5823640 -0.5814364 -0.5814364 -0.5796350 -0.5796350 -0.5786336 -0.5786336 -0.5779995 -0.5779995 -0.5774483 -0.5774483 -0.5759076 -0.5759076 -0.5751556 -0.5751556 -0.5725182 -0.5725182 -0.5724424 -0.5724424 -0.5716959 -0.5716959 -0.5715994 -0.5715994 -0.5646736 -0.5646736 -0.5593531 -0.5593531 -0.5573898 -0.5573898 -0.5572759 -0.5572759 -0.0346084 -0.0346084 -0.0345994 -0.0345994 -0.0345992 -0.0345992 -0.0345765 -0.0345765 -0.0313212 -0.0313212 -0.0313108 -0.0313108 -0.0312999 -0.0312999 -0.0312989 -0.0312989 0.0589384 0.0589384 0.0589461 0.0589461 0.0603130 0.0603130 0.0603146 0.0603146 0.1326885 0.1326885 0.1326899 0.1326899 0.1329545 0.1329545 0.1329722 0.1329722 0.1462091 0.1462091 0.1462684 0.1462684 0.1464300 0.1464300 0.1464859 0.1464859 0.1579816 0.1579816 0.1583017 0.1583017 0.1600743 0.1600743 0.1621914 0.1621915 0.1725497 0.1725498 0.1727969 0.1727969 0.1734244 0.1734244 0.1739062 0.1739062 0.1748348 0.1748349 0.1755211 0.1755211 0.1757937 0.1757937 0.1758269 0.1758269 0.2055874 0.2055874 0.2059059 0.2059059 0.2064634 0.2064634 0.2069562 0.2069562 0.2285066 0.2285066 0.2366058 0.2366058 0.2455102 0.2455102 0.2490466 0.2490466 0.2603230 0.2603230 0.2607636 0.2607636 0.2628699 0.2628699 0.2650148 0.2650149 0.2730970 0.2730970 0.2733866 0.2733866 0.2740539 0.2740539 0.2743261 0.2743261 0.3098324 0.3098324 0.3101642 0.3101642 0.3169312 0.3169312 0.3180867 0.3180867 0.3312842 0.3312842 0.3317386 0.3317386 0.3333526 0.3333527 0.3338520 0.3338520 0.3338766 0.3338766 0.3344282 0.3344282 0.3357327 0.3357327 0.3369836 0.3369836 0.3387960 0.3387960 0.3394515 0.3394515 0.3401322 0.3401322 0.3442262 0.3442262 0.3447735 0.3447735 0.3455754 0.3455754 0.3465362 0.3465362 0.3474712 0.3474712 0.3542178 0.3542178 0.3583261 0.3583262 0.3586581 0.3586581 0.3615498 0.3615498 0.3626490 0.3626490 0.3691026 0.3691026 0.3719810 0.3719810 0.3723805 0.3723805 0.3734399 0.3734399 0.3756755 0.3756755 0.3779392 0.3779392 0.3799325 0.3799325 0.3807495 0.3807495 0.3842409 0.3842409 0.3846909 0.3846909 0.3906131 0.3906131 0.3920695 0.3920695 0.3925356 0.3925356 0.3946973 0.3946973 0.3949706 0.3949706 0.3969575 0.3969575 0.3970362 0.3970362 0.3989515 0.3989515 0.3999150 0.3999150 0.4001410 0.4001410 0.4009937 0.4009937 0.4021320 0.4021320 0.4037348 0.4037348 0.4081585 0.4081585 0.4083346 0.4083346 0.4147611 0.4147611 0.4148741 0.4148741 0.4707131 0.4707131 0.4771140 0.4771140 0.4848045 0.4848045 0.4885534 0.4885534 0.4903322 0.4903322 0.4939251 0.4939251 0.4985183 0.4985183 0.5006988 0.5006988 0.5085497 0.5085497 0.5094160 0.5094160 0.5125413 0.5125413 0.5159833 0.5159833 0.5613767 0.5613767 0.5619969 0.5619969 0.5625902 0.5625902 0.5627808 0.5627808 0.5922721 0.5922721 0.5929345 0.5929345 0.5934600 0.5934600 0.5935264 0.5935264 0.6645349 0.6645349 0.6645805 0.6645805 0.6653176 0.6653176 0.6653389 0.6653389 0.6900478 0.6900478 0.6951935 0.6951935 0.6982255 0.6982255 0.6985267 0.6985267 0.7647696 0.7647696 0.7683228 0.7683228 0.7720468 0.7720468 0.7779816 0.7779816 0.7839761 0.7839761 0.7864769 0.7864769 0.7918224 0.7918224 0.7945415 0.7945415 0.7949966 0.7949966 0.7972057 0.7972057 0.8014901 0.8014901 0.8155718 0.8155718 0.8408032 0.8408032 0.8408535 0.8408535 0.8563042 0.8563042 0.8563810 0.8563810 0.8810612 0.8810612 0.8811531 0.8811531 0.8843720 0.8843720 0.8968502 0.8968502 0.9021299 0.9021299 0.9029174 0.9029174 0.9042187 0.9042187 0.9127313 0.9127313 0.9202573 0.9202573 0.9229125 0.9229125 0.9404445 0.9404445 0.9583026 0.9583026 0.9673983 0.9673983 0.9675713 0.9675713 0.9676331 0.9676331 0.9677840 0.9677840 0.9732401 0.9732401 0.9734705 0.9734705 0.9739556 0.9739556 0.9744118 0.9744118 0.9852825 0.9852825 1.0017095 1.0017095 1.0031895 1.0031895 1.0045656 1.0045656 1.0059157 1.0059157 1.0064992 1.0064992 1.0159054 1.0159054 1.0160257 1.0160257 1.0173409 1.0173409 1.0182418 1.0182418 1.0221744 1.0221744 1.0223474 1.0223474 1.0225883 1.0225883 1.0226541 1.0226541 1.0277267 1.0277267 1.0307242 1.0307242 1.0324192 1.0324192 1.0401029 1.0401029 1.0473285 1.0473285 1.0535708 1.0535708 1.0563148 1.0563148 1.0564881 1.0564881 1.0772435 1.0772435 1.0779071 1.0779071 1.0921002 1.0921002 1.1004646 1.1004646 1.1098840 1.1098840 1.1155695 1.1155695 1.1228952 1.1228952 1.1257714 1.1257714 1.1420463 1.1420463 1.1461005 1.1461005 1.1462478 1.1462478 1.1488801 1.1488801 1.1496310 1.1496310 1.1523898 1.1523898 1.1598411 1.1598411 1.1717192 1.1717192 1.1722188 1.1722188 1.1742975 1.1742975 1.1747570 1.1747570 1.1757906 1.1757906 1.1768097 1.1768097 1.1768477 1.1768477 1.1777534 1.1777534 1.1787446 1.1787446 1.1789254 1.1789254 1.1806574 1.1806574 1.1890450 1.1890450 1.1893711 1.1893711 1.1900391 1.1900391 1.1927855 1.1927855 1.1931393 1.1931393 1.1934374 1.1934374 1.1938565 1.1938565 1.1948873 1.1948873 1.2014064 1.2014064 1.2083372 1.2083372 1.2134921 1.2134921 1.2163824 1.2163824 1.2440762 1.2440762 1.2449895 1.2449895 1.2768953 1.2768953 1.2790542 1.2790542 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107147 1.3107147 1.3244635 1.3244635 1.3273761 1.3273761 1.3351803 1.3351803 1.3384870 1.3384870 1.3408080 1.3408080 1.3417541 1.3417541 1.3446840 1.3446840 1.3592592 1.3592592 1.3603446 1.3603446 1.3905577 1.3905577 1.4082209 1.4082209 1.4082338 1.4082338 1.4083775 1.4083775 1.4083944 1.4083944 1.4222001 1.4222001 1.4222954 1.4222954 1.4401045 1.4401045 1.4426329 1.4426329 1.4603814 1.4603814 1.4656071 1.4656071 1.4665592 1.4665592 1.4699826 1.4699826 1.4713431 1.4713431 1.4721223 1.4721223 1.4825742 1.4825742 1.4877693 1.4877693 1.4938590 1.4938590 1.4948270 1.4948271 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.042614.0399 1.0272 1.0271 1.0246 0.6741 1.2459 0.7311 1.2699 1.2700 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0283 -6.1828 5.8411 -3.1107 0.2068 -0.3787 14.0000 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1393 0.1908 0.1328 0.2103 4.8359 0.4226 0.0399 0.2527 QXX QXY QYY QZZ UP TO R :VZZ001: -2.29390 -0.00193 -2.30774 4.60164 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.231896 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.042614.0399 1.0272 1.0271 1.0246 0.6741 1.2459 0.7311 1.2698 1.2700 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0284 -6.1825 5.8411 -3.1107 0.2053 -0.3812 14.0000 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1392 0.1892 0.1328 0.2105 4.8373 0.4223 0.0399 0.2528 QXX QXY QYY QZZ UP TO R :VZZ002: -2.29694 0.00196 -2.30483 4.60177 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9189 -1.9325 5.2507 -0.6198 0.0118 -0.3931 0.0017 -0.5589 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0331 0.2945 0.1573 0.2975 0.1489 0.2811 0.0126 0.2841 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20271 3.28217 3.18499 -6.38770 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538070 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9189 -1.9322 5.2509 -0.6195 0.0118 -0.3916 0.0017 -0.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0329 0.2948 0.1571 0.2970 0.1493 0.2811 0.0125 0.2833 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18517 3.31113 3.21221 -6.39738 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537837 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9189 -1.9325 5.2507 -0.6198 0.0117 -0.3942 0.0017 -0.5582 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0331 0.2940 0.1574 0.2969 0.1489 0.2810 0.0126 0.2837 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20513 -3.28110 3.18338 -6.38851 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538097 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9190 -1.9321 5.2509 -0.6195 0.0117 -0.3943 0.0017 -0.5527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0328 0.2953 0.1571 0.2976 0.1494 0.2811 0.0125 0.2840 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18720 -3.31072 3.21028 -6.39748 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568893 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6691 -0.7115 0.1998 -0.1145 0.0030 -1.1189 0.0007 -1.5279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0283 0.2180 3.6532 0.2585 0.0111 0.3796 0.0027 0.3912 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80997 0.07768 -3.80941 7.61938 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568977 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6691 -0.7113 0.2027 -0.1132 0.0030 -1.1184 0.0007 -1.5228 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0282 0.2165 3.6504 0.2594 0.0111 0.3790 0.0027 0.3912 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82947 0.04526 -3.83756 7.66703 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568885 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6691 -0.7115 0.1974 -0.1158 0.0030 -1.1214 0.0007 -1.5301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0283 0.2165 3.6557 0.2580 0.0111 0.3788 0.0027 0.3905 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80804 -0.04705 -3.81019 7.61823 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568980 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6691 -0.7113 0.2034 -0.1130 0.0030 -1.1182 0.0007 -1.5218 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0282 0.2192 3.6498 0.2599 0.0111 0.3798 0.0027 0.3918 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82896 -0.07863 -3.83744 7.66640 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697114 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0380 0.0097 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6571 -0.8118 0.1952 -0.1893 0.0062 -1.6819 0.0017 -2.2804 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0374 0.2557 3.7559 0.2736 0.0319 0.4250 0.0080 0.3933 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13091 -8.36164 3.13041 -6.26131 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697119 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0380 0.0097 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6571 -0.8118 0.1957 -0.1890 0.0062 -1.6820 0.0017 -2.2789 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0374 0.2563 3.7555 0.2740 0.0319 0.4251 0.0080 0.3935 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13069 -8.36212 3.13007 -6.26076 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.001590 :SUM : SUM OF EIGENVALUES = -766.011773726 :XSUM : SUM OF EIGENVALUES = -766.609589775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1274331495 Phidc= 93.8465128706 Eimp-TrlogGimp= -42.9254647574 Tr(Sigma*G)/2-Phidc= -50.719079721 = 17.5250095875 sum_i Sigma_oo(i)*n(i)/2= 43.3678042309 *n/2= 44.0927892175 :EORB -29.8222714329 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.936265952 0.000000000 0.000000000 23.936265952 :1S 001: 1S -5586.651364658 Ry :2S 001: 2S -975.842869076 Ry :2PP001: 2P* -934.623355156 Ry :2P 001: 2P -814.978678905 Ry :3S 001: 3S -227.562213393 Ry :3PP001: 3P* -209.124543160 Ry :3P 001: 3P -182.925105001 Ry :3DD001: 3D* -152.196875055 Ry :3D 001: 3D -146.536157420 Ry :4S 001: 4S -47.857683559 Ry :4PP001: 4P* -40.081492560 Ry :4P 001: 4P -33.885021558 Ry :4DD001: 4D* -21.153494156 Ry :4D 001: 4D -20.003340508 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.126533646 0.000000000 0.000000000 -24.126533646 :1S 002: 1S -5586.651377706 Ry :2S 002: 2S -975.842883028 Ry :2PP002: 2P* -934.623368913 Ry :2P 002: 2P -814.978692787 Ry :3S 002: 3S -227.562227780 Ry :3PP002: 3P* -209.124557572 Ry :3P 002: 3P -182.925119299 Ry :3DD002: 3D* -152.196889493 Ry :3D 002: 3D -146.536171844 Ry :4S 002: 4S -47.857693506 Ry :4PP002: 4P* -40.081502411 Ry :4P 002: 4P -33.885030648 Ry :4DD002: 4D* -21.153503033 Ry :4D 002: 4D -20.003349149 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.512704606 0.000000000 0.000000000 94.512704606 :1S 003: 1S -1169.832099443 Ry :2S 003: 2S -157.442736750 Ry :2PP003: 2P* -143.181003162 Ry :2P 003: 2P -138.152992856 Ry :3S 003: 3S -23.441583987 Ry :3PP003: 3P* -18.262805350 Ry :3P 003: 3P -17.492041871 Ry :3DD003: 3D* -8.405198415 Ry :3D 003: 3D -8.270704163 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.787698221 0.000000000 0.000000000 86.787698221 :1S 004: 1S -1169.831817383 Ry :2S 004: 2S -157.442439147 Ry :2PP004: 2P* -143.180706998 Ry :2P 004: 2P -138.152696407 Ry :3S 004: 3S -23.441283860 Ry :3PP004: 3P* -18.262505052 Ry :3P 004: 3P -17.491741404 Ry :3DD004: 3D* -8.404896796 Ry :3D 004: 3D -8.270402482 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.699481134 0.000000000 0.000000000 94.699481134 :1S 005: 1S -1169.832098255 Ry :2S 005: 2S -157.442735556 Ry :2PP005: 2P* -143.181001956 Ry :2P 005: 2P -138.152991651 Ry :3S 005: 3S -23.441583230 Ry :3PP005: 3P* -18.262804590 Ry :3P 005: 3P -17.492041125 Ry :3DD005: 3D* -8.405197642 Ry :3D 005: 3D -8.270703395 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.678179705 0.000000000 0.000000000 86.678179705 :1S 006: 1S -1169.831814692 Ry :2S 006: 2S -157.442437091 Ry :2PP006: 2P* -143.180704827 Ry :2P 006: 2P -138.152694256 Ry :3S 006: 3S -23.441283026 Ry :3PP006: 3P* -18.262504209 Ry :3P 006: 3P -17.491740594 Ry :3DD006: 3D* -8.404895954 Ry :3D 006: 3D -8.270401653 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.762793214 0.000000000 0.000000000 265.762793214 :1S 007: 1S -36.591512265 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586498848 0.000000000 0.000000000 266.586498848 :1S 008: 1S -36.591307797 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786820259 0.000000000 0.000000000 265.786820259 :1S 009: 1S -36.591526361 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.571536218 0.000000000 0.000000000 266.571536218 :1S 010: 1S -36.591318007 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.644248711 -180.050828519 -180.061483972 -1.804034658 :1S 011: 1S -36.638238163 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634910718 -180.055462392 -180.043623122 1.806098613 :1S 012: 1S -36.638237559 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.711491 0.000000 5496469.112805 5504166.824296 :RTO002: 2 7697.740368 0.000000 5496469.116573 5504166.856941 :RTO003: 3 163.938030 0.000000 72195.838602 72359.776633 :RTO004: 4 163.918214 0.000000 72195.839377 72359.757591 :RTO005: 5 163.937819 0.000000 72195.838584 72359.776403 :RTO006: 6 163.917957 0.000000 72195.839311 72359.757268 :RTO007: 7 15.118799 0.000000 304.084544 319.203343 :RTO008: 8 15.117669 0.000000 304.084640 319.202308 :RTO009: 9 15.118710 0.000000 304.084551 319.203261 :RTO010: 10 15.117732 0.000000 304.084637 319.202368 :RTO011: 11 14.964604 0.000000 304.065511 319.030115 :RTO012: 12 14.964576 0.000000 304.065513 319.030089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2820772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2318856 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2318823 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376659 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378973 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376640 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379244 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688931 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689768 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688848 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689799 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971143 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971187 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.99856 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711770 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335506 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335495 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378835 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376583 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378882 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688783 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689621 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688721 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689556 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970882 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012601 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000058 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000154 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000076 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000273 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000122 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000164 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000165 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000232 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000333 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000362 :DIS : CHARGE DISTANCE ( 0.0012763 for atom 1 spin 1) 0.0002000 :BIG check (qbig,qrms,qtot) 0.425D-03 0.339D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 47 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.892E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 5.175E-04 % Step History 1 1.6163E-02 3.1527E+00 8.9286E-02 1.0000E+00 2 1.2500E-02 1.3904E+00 2.9449E-02 1.0000E+00 3 1.2500E-02 2.8661E-01 2.2207E-02 1.0000E+00 4 1.2500E-02 5.1560E-01 7.5940E-02 1.0000E+00 5 1.5470E-02 2.6020E+00 1.4146E-01 1.0000E+00 6 1.2545E-02 9.7169E-01 6.1259E-02 1.0000E+00 7 1.2500E-02 2.6203E+00 6.7519E-02 1.0000E+00 8 1.2500E-02 2.6203E+00 2.4033E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 39 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -4.962683E-04 0.000000E+00 -2.895545E-05 7.086269E+00 7.086011E+00 0.000000E+00 2 -2.001480E-05 7.517155E-05 -4.081881E-04 7.870098E-01 7.867671E-01 0.000000E+00 3 -2.001480E-05 -7.517155E-05 -5.825651E-05 8.334619E-02 8.332197E-02 0.000000E+00 4 3.399828E-06 3.115076E-06 3.333625E-05 4.136270E-02 4.135385E-02 0.000000E+00 5 3.399828E-06 -3.115076E-06 1.273206E-05 1.091296E-03 1.086492E-03 0.000000E+00 6 -2.517998E-06 0.000000E+00 -6.219398E-05 5.536751E-04 5.568927E-04 0.000000E+00 7 -3.379443E-07 0.000000E+00 -1.053797E-05 8.205456E-05 8.404552E-05 0.000000E+00 8 1.547582E-07 0.000000E+00 -1.013577E-05 2.856306E-04 2.867379E-04 0.000000E+00 :INFO : / 0.412D+03 0.143D+05 :INFO : Ratio Explained 1.057E-06 Expected diagonalization 3.7133E+00 2.5000E-04 :INFO : Singular value 7.086E+00 Weight 1.000E+00 Projections -5.029E-04 -2.406E-03 :INFO : Singular value 7.868E-01 Weight 1.000E+00 Projections 9.781E-04 -8.286E-04 :INFO : Singular value 8.332E-02 Weight 1.000E+00 Projections -3.893E-04 2.273E-03 :INFO : Singular value 4.135E-02 Weight 1.000E+00 Projections -1.467E-03 1.446E-03 :INFO : Singular value 1.087E-03 Weight 9.497E-01 Projections 1.608E-03 -4.475E-03 :INFO : Singular value 5.569E-04 Weight 8.323E-01 Projections 7.742E-04 2.830E-03 :INFO : Singular value 2.867E-04 Weight 5.681E-01 Projections -3.110E-04 -2.745E-03 :INFO : Singular value 8.404E-05 Weight 1.015E-01 Projections 6.538E-03 4.849E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 163.05 2.075E+02 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 3.85 1.195E+04 :INFOA : Angle MSEC to MSR1 Cauchy -0.97 :INFO : Bounds 0.124D-01 0.200D+00 0.388D+01 0.125D-01 :DIRM : MEMORY 8/8 RESCALE 3.40 RED 0.634 PRED 0.024 NEXT 0.039 COND 8.40E-01 :INFOA : Angle MSEC to MSR1 Full 15.37 Limited by Atoms F by Step F :DIRP : |MSR1|= 7.756E-07 |PRATT|= 4.798E-03 ANGLE= 86.2 DEGREES :DIRQ : |MSR1|= 1.754E-06 |PRATT|= 4.375E-03 ANGLE= 89.6 DEGREES :DIR : |MSR1|= 1.918E-06 |PRATT|= 6.493E-03 ANGLE= 88.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.013 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711777 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335495 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378835 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376581 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378883 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688783 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689620 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688720 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689556 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.28568376 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.783 0.000 0.000 -6.783 partial forces :FOR002: 2.ATOM 6.855 0.000 0.000 6.855 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.832 0.000 0.000 2.832 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.182 0.000 0.000 -83.182 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.808 0.000 0.000 -83.808 partial forces :FOR011: 11.ATOM 84.666 59.867 59.863 0.829 partial forces :FOR012: 12.ATOM 84.657 59.857 59.860 -0.827 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.783 partial forces :FCA002: 2.ATOM 0.000 0.000 6.855 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.832 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.182 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.808 partial forces :FCA011: 11.ATOM 59.867 59.863 0.829 partial forces :FCA012: 12.ATOM 59.857 59.860 -0.827 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.783385979 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.855345737 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.843987270 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.533297600 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.832078171 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547933122 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181789510 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828949618 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.208139763 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.808159042 partial forces :FGL011: 11.ATOM 59.866617149 59.863378804 0.829116689 partial forces :FGL012: 12.ATOM 59.857435800 59.860135463 -0.826537979 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE129:129. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53394 *10**21 V / m**2 V20 TOT/SRF= 3.92650 -0.07047 V22 TOT/SRF= 0.00826 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25871 -0.00193 0.00000 -2.25849 0.00000 0.00000 -0.00193 -2.27523 0.00000 0.00000 -2.27545 0.00000 0.00000 0.00000 4.53394 0.00000 0.00000 4.53394 MAIN DIRECTIONS OF THE EFG 1.0000 0.1154 0.0000 -0.1154 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00374 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10467E+00 :EFG002: EFG = 4.52382 *10**21 V / m**2 V20 TOT/SRF= 3.91774 -0.07050 V22 TOT/SRF= 0.00265 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25926 0.00195 0.00000 -2.25862 0.00000 0.00000 0.00195 -2.26455 0.00000 0.00000 -2.26520 0.00000 0.00000 0.00000 4.52382 0.00000 0.00000 4.52382 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3288 0.0000 0.3288 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.2 :ETA002: ASYMM. ETA = 0.00145 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00863 0.00009 V22M TOT/SRF= 3.30285 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21607 3.30285 0.00000 6.51031 0.00000 0.00000 3.30285 3.19881 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97069 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54376 *10**21 V / m**2 V20 TOT/SRF= -5.56356 -0.03583 V22 TOT/SRF= -0.01321 -0.00009 V22M TOT/SRF= 3.33161 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19891 3.33161 0.00000 -0.11951 0.00000 0.00000 3.33161 3.22533 0.00000 0.00000 6.54376 0.00000 0.00000 0.00000 -6.42425 0.00000 0.00000 -6.42425 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50918 *10**21 V / m**2 V20 TOT/SRF= -5.55575 -0.03580 V22 TOT/SRF= 0.01136 0.00009 V22M TOT/SRF= -3.30155 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21897 -3.30155 0.00000 6.50918 0.00000 0.00000 -3.30155 3.19625 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41522 0.00000 0.00000 -6.41522 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01211 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20032 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22453 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24793 *10**21 V / m**2 V20 TOT/SRF= 7.14291 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12414 0.07796 0.00000 -4.20192 0.00000 0.00000 0.07796 -4.12379 0.00000 0.00000 -4.04600 0.00000 0.00000 0.00000 8.24793 0.00000 0.00000 8.24793 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29614 *10**21 V / m**2 V20 TOT/SRF= 7.18467 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14412 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19395 0.00000 0.00000 0.00000 8.29614 0.00000 0.00000 8.29614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24719 *10**21 V / m**2 V20 TOT/SRF= 7.14228 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12225 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17110 0.00000 0.00000 0.00000 8.24719 0.00000 0.00000 8.24719 MAIN DIRECTIONS OF THE EFG 1.0000 0.9720 0.0000 -0.9720 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29501 *10**21 V / m**2 V20 TOT/SRF= 7.18369 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14351 -0.07894 0.00000 -4.06846 0.00000 0.00000 -0.07894 -4.15150 0.00000 0.00000 -4.22655 0.00000 0.00000 0.00000 8.29501 0.00000 0.00000 8.29501 MAIN DIRECTIONS OF THE EFG 1.0000 0.9507 0.0000 -0.9507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75663 *10**21 V / m**2 V20 TOT/SRF= -5.94859 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32217 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43455 -9.32217 -0.07626 12.75663 0.00000 0.00000 -9.32217 3.43429 -0.11411 0.00000 -5.86961 0.00000 -0.07626 -0.11411 -6.86885 0.00000 0.00000 -6.88702 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07975 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75675 *10**21 V / m**2 V20 TOT/SRF= -5.94803 -0.47971 V22 TOT/SRF= 0.00043 -0.00000 V22M TOT/SRF= -9.32260 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43453 -9.32260 0.07428 12.75675 0.00000 0.00000 -9.32260 3.43367 0.11664 0.00000 -5.87024 0.00000 0.07428 0.11664 -6.86820 0.00000 0.00000 -6.88651 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0946 -1.0000 0.9996 -0.0967 -0.0022 0.1913 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07966 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.720191912 0.000000000 0.000000000 -30.720191912 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.982232357 0.000000000 0.000000000 30.982232357 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.668461067 0.000000000 0.000000000 -91.668461067 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.255281929 0.000000000 0.000000000 -84.255281929 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.867855865 0.000000000 0.000000000 -91.867855865 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.129182890 0.000000000 0.000000000 -84.129182890 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.944168439 0.000000000 0.000000000 -348.944168439 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.415165096 0.000000000 0.000000000 -350.415165096 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994788051 0.000000000 0.000000000 -348.994788051 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.379365805 0.000000000 0.000000000 -350.379365805 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309691438 239.917272745 239.924646132 2.633081938 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.291693223 239.912784429 239.903683771 -2.632768679 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254492E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254492E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254491E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254491E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534002E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534002E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540118E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540118E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534055E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534055E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540040E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540040E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234601E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234601E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212395E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212395E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234893E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234893E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212442E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212442E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444527E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444527E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444512E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444512E-02 :DEN : DENSITY INTEGRAL = -154607.59205928 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16708 0.62169 -0.45462 v5,v5c,v5x 0.16708 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 146 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 155 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 140 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 161 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 170 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 166 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 173 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 165 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 172 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 197 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 190 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 194 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 186 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 191 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984510 -6.2984483 -6.2984481 -6.2984457 -6.2981499 :EIG00006: -6.2981498 -6.2981484 -6.2981483 -3.6852849 -3.6852729 :EIG00011: -3.6852712 -3.6852661 -3.6852572 -3.6852559 -3.6852388 :EIG00016: -3.6852356 -3.6851917 -3.6851890 -3.6851884 -3.6851856 :EIG00021: -3.6851777 -3.6851728 -3.6851711 -3.6851704 -3.6851281 :EIG00026: -3.6850928 -3.6850765 -3.6850751 -3.6850687 -3.6850518 :EIG00031: -3.6850512 -3.6850363 -3.6784825 -3.6784773 -3.6784742 :EIG00036: -3.6784630 -3.6784384 -3.6784300 -3.6784289 -3.6784266 :EIG00041: -3.6771372 -3.6771245 -3.6771199 -3.6771169 -3.6771152 :EIG00046: -3.6771098 -3.6771061 -3.6771044 -3.6771028 -3.6771014 :EIG00051: -3.6770978 -3.6770962 -3.6770887 -3.6770830 -3.6770801 :EIG00056: -3.6770789 -3.6681567 -3.6681557 -3.6681537 -3.6681468 :EIG00061: -3.6681447 -3.6681313 -3.6681122 -3.6680910 -3.1244015 :EIG00066: -3.1243978 -3.1243969 -3.1243915 -3.1243765 -3.1243720 :EIG00071: -3.1243659 -3.1243599 -3.1230678 -3.1230657 -3.1230379 :EIG00076: -3.1230368 -3.1230269 -3.1230197 -3.1230196 -3.1230092 :EIG00081: -3.1184710 -3.1184441 -3.1184378 -3.1184044 -3.1183800 :EIG00086: -3.1183799 -3.1183622 -3.1183621 -1.9415850 -1.9413330 :EIG00091: -1.9409161 -1.9405480 -1.9377503 -1.9373917 -1.9370282 :EIG00096: -1.9369008 -1.9367811 -1.9367675 -1.9367075 -1.9365770 :EIG00101: -1.9358710 -1.9358678 -1.9358649 -1.9358634 -0.8931896 :EIG00106: -0.8923900 -0.8912756 -0.8905043 -0.8340966 -0.8340929 :EIG00111: -0.8339984 -0.8339954 -0.8016292 -0.8015887 -0.8015696 :EIG00116: -0.8014602 -0.8005858 -0.8005695 -0.8004666 -0.8004645 :EIG00121: -0.7471478 -0.7459529 -0.7415848 -0.7413386 -0.7413312 :EIG00126: -0.7392425 -0.7392412 -0.7339968 -0.7250809 -0.7229406 :EIG00131: -0.7229385 -0.7220326 -0.7205070 -0.7205060 -0.7196704 :EIG00136: -0.7195525 -0.6442095 -0.6442080 -0.6416856 -0.6416662 :EIG00141: -0.6372524 -0.6372147 -0.6322343 -0.6322199 -0.6277974 :EIG00146: -0.6277925 -0.6258209 -0.6258195 -0.6236673 -0.6236538 :EIG00151: -0.6223642 -0.6223205 -0.6200613 -0.6199438 -0.6176854 :EIG00156: -0.6174910 -0.6144551 -0.6142013 -0.6141058 -0.6119078 :EIG00161: -0.6090622 -0.6078727 -0.6042424 -0.6023624 -0.6017108 :EIG00166: -0.6014035 -0.6013435 -0.6011109 -0.6002945 -0.5980826 :EIG00171: -0.5979856 -0.5969841 -0.5964677 -0.5960795 -0.5960585 :EIG00176: -0.5947874 -0.5920155 -0.5919826 -0.5896716 -0.5896258 :EIG00181: -0.5799875 -0.5748087 -0.5740362 -0.5731635 -0.0333181 :EIG00186: -0.0333100 -0.0333088 -0.0332822 -0.0286492 -0.0286367 :EIG00191: -0.0286280 -0.0286231 0.0583944 0.0584014 0.0597143 :EIG00196: 0.0597147 0.1404234 0.1404426 0.1413005 0.1413646 :EIG00201: 0.1431645 0.1432194 0.1442010 0.1442116 0.1613221 :EIG00206: 0.1617591 0.1638461 0.1663406 0.1693382 0.1693397 :EIG00211: 0.1726997 0.1727000 0.1871949 0.1873953 0.1879492 :EIG00216: 0.1885494 0.1917637 0.1921144 0.1926127 0.1929903 :EIG00221: 0.2249203 0.2340680 0.2448104 0.2496247 0.2687169 :EIG00226: 0.2687945 0.2692714 0.2693062 0.2697298 0.2701784 :EIG00231: 0.2706979 0.2724182 0.3100157 0.3103160 0.3173820 :EIG00236: 0.3184652 0.3318087 0.3318608 0.3333535 0.3341429 :EIG00241: 0.3355967 0.3356910 0.3365064 0.3378077 0.3378871 :EIG00246: 0.3385359 0.3394142 0.3436090 0.3445680 0.3461154 :EIG00251: 0.3468746 0.3474536 0.3539489 0.3600963 0.3602224 :EIG00256: 0.3630716 0.3643174 0.3685905 0.3718429 0.3723163 :EIG00261: 0.3734608 0.3756355 0.3794727 0.3814639 0.3816040 :EIG00266: 0.3844518 0.3861474 0.3906828 0.3927515 0.3935334 :EIG00271: 0.3953793 0.3958029 0.3961229 0.3977653 0.3989682 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021462 0.4027115 :EIG00281: 0.4081890 0.4082899 0.4148016 0.4148155 0.4812159 :EIG00286: 0.4812510 0.4874231 0.4876067 0.4960372 0.4962348 :EIG00291: 0.5010855 0.5012833 0.5017575 0.5017729 0.5021703 :EIG00296: 0.5022387 0.5774041 0.5776974 0.5780607 0.5784518 :EIG00301: 0.5792990 0.5801935 0.5803606 0.5805396 0.6606163 :EIG00306: 0.6606307 0.6614183 0.6615489 0.6855949 0.6904268 :EIG00311: 0.6931757 0.6933417 0.7647658 0.7679551 0.7720284 :EIG00316: 0.7778172 0.7834832 0.7836826 0.7874649 0.7901611 :EIG00321: 0.7908739 0.7971460 0.8000698 0.8155268 0.8407456 :EIG00326: 0.8407791 0.8561708 0.8562333 0.8808896 0.8809624 :EIG00331: 0.8843810 0.8969180 0.9019297 0.9027056 0.9042115 :EIG00336: 0.9127612 0.9202482 0.9229273 0.9404325 0.9582840 :EIG00341: 0.9674197 0.9675806 0.9675957 0.9677937 0.9693745 :EIG00346: 0.9695700 0.9700408 0.9705059 0.9852645 1.0017437 :EIG00351: 1.0031768 1.0046685 1.0060746 1.0065271 1.0159638 :EIG00356: 1.0165668 1.0170457 1.0170711 1.0220547 1.0222928 :EIG00361: 1.0223062 1.0223804 1.0275849 1.0306409 1.0321959 :EIG00366: 1.0398946 1.0470373 1.0534113 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921090 1.1004726 1.1099164 :EIG00376: 1.1156498 1.1237267 1.1249738 1.1419226 1.1463123 :EIG00381: 1.1463732 1.1486981 1.1494054 1.1519416 1.1596142 :EIG00386: 1.1716782 1.1722440 1.1742393 1.1750684 1.1755549 :EIG00391: 1.1766491 1.1769402 1.1776102 1.1785902 1.1788260 :EIG00396: 1.1806078 1.1892182 1.1894066 1.1900300 1.1929702 :EIG00401: 1.1930105 1.1933960 1.1937952 1.1946784 1.2014059 :EIG00406: 1.2080556 1.2136309 1.2160305 1.2441306 1.2448546 :EIG00411: 1.2769015 1.2790450 1.2817688 1.2853730 1.2874004 :EIG00416: 1.2956480 1.2985680 1.3107005 1.3244892 1.3274423 :EIG00421: 1.3351365 1.3385178 1.3407836 1.3417333 1.3446650 :EIG00426: 1.3592801 1.3603445 1.3905414 1.4081763 1.4082320 :EIG00431: 1.4083396 1.4083444 1.4231613 1.4232799 1.4416143 :EIG00436: 1.4432729 1.4617344 1.4654173 1.4661013 1.4715768 :EIG00441: 1.4720391 1.4734898 1.4875440 1.4931529 1.4951300 :EIG00446: 1.4979935 1.4997815 1.5147349 1.5293016 1.5357710 :EIG00451: 1.5384425 1.5442120 1.5583235 1.5607390 1.5622446 :EIG00456: 1.5630289 1.5632114 1.5677021 1.5692604 1.5699748 :EIG00461: 1.5726790 1.5732939 1.5751040 1.5752087 1.5948406 :EIG00466: 1.5969393 1.6148307 1.6198064 1.6238501 1.6362286 :EIG00471: 1.6505705 1.6509101 1.6606215 1.6711897 1.6771351 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133803 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515392 1.8568162 1.8579726 1.8690394 1.8794947 :EIG00501: 1.8950681 1.9016389 1.9023793 1.9076950 1.9112165 :EIG00506: 1.9114464 1.9257787 1.9407357 1.9440972 1.9470048 :EIG00511: 1.9487438 1.9499829 1.9606619 1.9617349 1.9725518 :EIG00516: 1.9787574 1.9801227 1.9824906 1.9866892 1.9964405 :EIG00521: 2.0051105 2.0113795 2.0120326 2.0122302 2.0187625 :EIG00526: 2.0189829 2.0231434 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361319 2.0399896 2.0410358 2.0412011 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589164 :EIG00541: 2.0606333 2.0697570 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868185 2.0899038 2.0931706 2.0973734 2.0993029 :EIG00551: 2.1021391 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164075 2.1165690 2.1265011 :EIG00561: 2.1276941 2.1292693 2.1299264 2.1414367 2.1426959 :EIG00566: 2.1448557 2.1486836 2.1554528 2.1646422 2.1708492 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056454 :EIG00576: 2.2271994 2.2536514 2.2556466 2.2621883 2.2649456 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981219 :EIG00591: 2.2982659 2.3056892 2.3073657 2.3120467 2.3130775 :EIG00596: 2.3167563 2.3172440 2.3178631 2.3322188 2.3348103 :EIG00601: 2.3431152 2.3484461 2.3493511 2.3508345 2.3570721 :EIG00606: 2.3577006 2.3592365 2.3614929 2.3617298 2.3631054 :EIG00611: 2.3684987 2.3732382 2.3798245 2.3812824 2.3886453 :EIG00616: 2.3923430 2.3996198 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066483 2.4125241 2.4135098 2.4152636 2.4171930 :EIG00626: 2.4186599 2.4233363 2.4234353 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419819 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629457 2.4639000 2.4642555 2.4729477 2.4754662 :EIG00641: 2.4770096 2.4796628 2.4816430 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984510 -6.2984510 -6.2984483 -6.2984483 -6.2984481 -6.2984481 -6.2984457 -6.2984457 -6.2981499 -6.2981499 -6.2981498 -6.2981498 -6.2981484 -6.2981484 -6.2981483 -6.2981483 -3.8134858 -3.8134858 -3.8134599 -3.8134599 -3.8134475 -3.8134475 -3.8134209 -3.8134209 -3.8134204 -3.8134204 -3.8134097 -3.8134097 -3.8134075 -3.8134075 -3.8134034 -3.8134034 -3.8133145 -3.8133145 -3.8133094 -3.8133094 -3.8132997 -3.8132997 -3.8132921 -3.8132921 -3.8132399 -3.8132399 -3.8132345 -3.8132345 -3.8132336 -3.8132336 -3.8132329 -3.8132329 -3.8044790 -3.8044790 -3.8044657 -3.8044657 -3.8044600 -3.8044600 -3.8044549 -3.8044549 -3.8044522 -3.8044522 -3.8044492 -3.8044492 -3.8044467 -3.8044467 -3.8044318 -3.8044318 -3.7062440 -3.7062440 -3.7060859 -3.7060859 -3.7059645 -3.7059645 -3.7059419 -3.7059418 -3.7052209 -3.7052209 -3.7050984 -3.7050983 -3.7050965 -3.7050964 -3.7049333 -3.7049332 -3.5868099 -3.5868099 -3.5867889 -3.5867889 -3.5867741 -3.5867741 -3.5867542 -3.5867541 -3.5867229 -3.5867229 -3.5867130 -3.5867130 -3.5867104 -3.5867104 -3.5867074 -3.5867074 -3.5827088 -3.5827088 -3.5826942 -3.5826942 -3.5826915 -3.5826915 -3.5826592 -3.5826592 -3.5826446 -3.5826446 -3.5826365 -3.5826365 -3.5826353 -3.5826353 -3.5826337 -3.5826337 -3.5815445 -3.5815445 -3.5815360 -3.5815360 -3.5815252 -3.5815252 -3.5815235 -3.5815235 -3.5815015 -3.5815015 -3.5814895 -3.5814895 -3.5814874 -3.5814874 -3.5814819 -3.5814819 -3.5739778 -3.5739778 -3.5739653 -3.5739653 -3.5739613 -3.5739613 -3.5739572 -3.5739572 -3.5739531 -3.5739531 -3.5739502 -3.5739502 -3.5739443 -3.5739443 -3.5739230 -3.5739230 -2.8440782 -2.8440782 -2.8440220 -2.8440220 -2.8439900 -2.8439900 -2.8439305 -2.8439305 -2.8414992 -2.8414992 -2.8414570 -2.8414570 -2.8414480 -2.8414480 -2.8414367 -2.8414367 -2.8387114 -2.8387113 -2.8386508 -2.8386508 -2.8386162 -2.8386162 -2.8386028 -2.8386028 -2.8383629 -2.8383628 -2.8383521 -2.8383520 -2.8383190 -2.8383189 -2.8383048 -2.8383048 -1.9415848 -1.9415848 -1.9413318 -1.9413318 -1.9409130 -1.9409130 -1.9405429 -1.9405429 -1.9377499 -1.9377499 -1.9373895 -1.9373895 -1.9370253 -1.9370253 -1.9368992 -1.9368992 -1.9367810 -1.9367810 -1.9367673 -1.9367673 -1.9367064 -1.9367064 -1.9365740 -1.9365740 -1.9358710 -1.9358710 -1.9358678 -1.9358678 -1.9358649 -1.9358649 -1.9358634 -1.9358634 -0.8936237 -0.8936237 -0.8928253 -0.8928253 -0.8917163 -0.8917163 -0.8909517 -0.8909517 -0.8347701 -0.8347701 -0.8347671 -0.8347671 -0.8346669 -0.8346669 -0.8346655 -0.8346655 -0.8044208 -0.8044208 -0.8044054 -0.8044054 -0.8043639 -0.8043639 -0.8043217 -0.8043217 -0.7981013 -0.7981013 -0.7980708 -0.7980708 -0.7980570 -0.7980570 -0.7980436 -0.7980436 -0.7487166 -0.7487166 -0.7477083 -0.7477083 -0.7434977 -0.7434976 -0.7423185 -0.7423185 -0.7423118 -0.7423118 -0.7403297 -0.7403297 -0.7403116 -0.7403116 -0.7360579 -0.7360579 -0.7259950 -0.7259950 -0.7245926 -0.7245926 -0.7245801 -0.7245801 -0.7238140 -0.7238140 -0.7225075 -0.7225075 -0.7224667 -0.7224667 -0.7207739 -0.7207739 -0.7205634 -0.7205634 -0.6760844 -0.6760844 -0.6760799 -0.6760799 -0.6743448 -0.6743448 -0.6742914 -0.6742914 -0.6640003 -0.6640003 -0.6636388 -0.6636388 -0.6628788 -0.6628788 -0.6615411 -0.6615411 -0.6594313 -0.6594313 -0.6589921 -0.6589921 -0.6573400 -0.6573400 -0.6569181 -0.6569181 -0.6552320 -0.6552320 -0.6551347 -0.6551347 -0.6546178 -0.6546178 -0.6544655 -0.6544655 -0.6110508 -0.6110508 -0.6110475 -0.6110475 -0.6109157 -0.6109157 -0.6109134 -0.6109134 -0.5946726 -0.5946726 -0.5945421 -0.5945421 -0.5940233 -0.5940233 -0.5936220 -0.5936220 -0.5924817 -0.5924817 -0.5917519 -0.5917519 -0.5916117 -0.5916117 -0.5902597 -0.5902597 -0.5852586 -0.5852586 -0.5847228 -0.5847228 -0.5845038 -0.5845038 -0.5835801 -0.5835801 -0.5823640 -0.5823640 -0.5814364 -0.5814364 -0.5796351 -0.5796351 -0.5786336 -0.5786336 -0.5779995 -0.5779995 -0.5774483 -0.5774483 -0.5759077 -0.5759077 -0.5751556 -0.5751556 -0.5725182 -0.5725182 -0.5724424 -0.5724424 -0.5716959 -0.5716959 -0.5715994 -0.5715994 -0.5646736 -0.5646736 -0.5593531 -0.5593531 -0.5573898 -0.5573898 -0.5572759 -0.5572759 -0.0346083 -0.0346083 -0.0345993 -0.0345993 -0.0345991 -0.0345991 -0.0345764 -0.0345764 -0.0313211 -0.0313211 -0.0313107 -0.0313106 -0.0312998 -0.0312998 -0.0312988 -0.0312988 0.0589385 0.0589385 0.0589462 0.0589462 0.0603131 0.0603131 0.0603147 0.0603147 0.1326886 0.1326886 0.1326900 0.1326900 0.1329546 0.1329546 0.1329723 0.1329723 0.1462092 0.1462092 0.1462685 0.1462685 0.1464301 0.1464301 0.1464860 0.1464860 0.1579816 0.1579816 0.1583017 0.1583017 0.1600743 0.1600743 0.1621915 0.1621915 0.1725498 0.1725498 0.1727969 0.1727969 0.1734244 0.1734245 0.1739063 0.1739063 0.1748349 0.1748350 0.1755212 0.1755212 0.1757937 0.1757937 0.1758269 0.1758269 0.2055875 0.2055875 0.2059060 0.2059060 0.2064635 0.2064635 0.2069563 0.2069563 0.2285067 0.2285067 0.2366058 0.2366058 0.2455102 0.2455102 0.2490466 0.2490466 0.2603231 0.2603231 0.2607636 0.2607636 0.2628699 0.2628699 0.2650149 0.2650149 0.2730971 0.2730971 0.2733866 0.2733867 0.2740539 0.2740539 0.2743261 0.2743261 0.3098324 0.3098324 0.3101642 0.3101642 0.3169313 0.3169313 0.3180868 0.3180868 0.3312842 0.3312842 0.3317386 0.3317387 0.3333527 0.3333527 0.3338520 0.3338520 0.3338767 0.3338767 0.3344282 0.3344282 0.3357327 0.3357327 0.3369837 0.3369837 0.3387961 0.3387961 0.3394515 0.3394515 0.3401323 0.3401323 0.3442263 0.3442263 0.3447735 0.3447735 0.3455754 0.3455754 0.3465363 0.3465363 0.3474713 0.3474713 0.3542178 0.3542178 0.3583262 0.3583262 0.3586581 0.3586581 0.3615498 0.3615498 0.3626490 0.3626490 0.3691026 0.3691026 0.3719810 0.3719810 0.3723805 0.3723805 0.3734399 0.3734399 0.3756755 0.3756755 0.3779393 0.3779393 0.3799325 0.3799325 0.3807495 0.3807495 0.3842409 0.3842409 0.3846909 0.3846909 0.3906131 0.3906131 0.3920695 0.3920695 0.3925356 0.3925356 0.3946973 0.3946973 0.3949706 0.3949706 0.3969575 0.3969575 0.3970362 0.3970362 0.3989515 0.3989515 0.3999150 0.3999150 0.4001410 0.4001410 0.4009937 0.4009937 0.4021320 0.4021320 0.4037348 0.4037348 0.4081585 0.4081585 0.4083346 0.4083346 0.4147611 0.4147611 0.4148741 0.4148741 0.4707131 0.4707131 0.4771140 0.4771140 0.4848045 0.4848045 0.4885534 0.4885534 0.4903322 0.4903322 0.4939252 0.4939252 0.4985183 0.4985183 0.5006988 0.5006988 0.5085498 0.5085498 0.5094161 0.5094161 0.5125413 0.5125413 0.5159834 0.5159834 0.5613768 0.5613768 0.5619970 0.5619970 0.5625903 0.5625903 0.5627809 0.5627809 0.5922722 0.5922722 0.5929345 0.5929345 0.5934601 0.5934601 0.5935265 0.5935265 0.6645351 0.6645351 0.6645806 0.6645806 0.6653178 0.6653178 0.6653390 0.6653390 0.6900478 0.6900478 0.6951936 0.6951936 0.6982255 0.6982256 0.6985268 0.6985268 0.7647696 0.7647696 0.7683228 0.7683228 0.7720468 0.7720468 0.7779816 0.7779816 0.7839761 0.7839761 0.7864770 0.7864770 0.7918225 0.7918225 0.7945416 0.7945416 0.7949967 0.7949967 0.7972056 0.7972056 0.8014901 0.8014901 0.8155718 0.8155718 0.8408032 0.8408032 0.8408534 0.8408534 0.8563042 0.8563042 0.8563810 0.8563810 0.8810612 0.8810612 0.8811531 0.8811531 0.8843720 0.8843720 0.8968502 0.8968502 0.9021299 0.9021299 0.9029174 0.9029174 0.9042188 0.9042188 0.9127313 0.9127313 0.9202573 0.9202573 0.9229125 0.9229125 0.9404445 0.9404445 0.9583026 0.9583026 0.9673982 0.9673983 0.9675713 0.9675713 0.9676331 0.9676331 0.9677840 0.9677840 0.9732402 0.9732402 0.9734706 0.9734706 0.9739557 0.9739558 0.9744119 0.9744119 0.9852825 0.9852825 1.0017095 1.0017095 1.0031895 1.0031895 1.0045656 1.0045656 1.0059157 1.0059157 1.0064992 1.0064992 1.0159054 1.0159054 1.0160257 1.0160257 1.0173409 1.0173409 1.0182417 1.0182417 1.0221744 1.0221744 1.0223474 1.0223474 1.0225883 1.0225883 1.0226541 1.0226541 1.0277266 1.0277266 1.0307242 1.0307242 1.0324192 1.0324192 1.0401029 1.0401029 1.0473285 1.0473285 1.0535708 1.0535708 1.0563148 1.0563148 1.0564882 1.0564882 1.0772436 1.0772436 1.0779071 1.0779071 1.0921002 1.0921002 1.1004646 1.1004646 1.1098840 1.1098840 1.1155695 1.1155695 1.1228952 1.1228952 1.1257714 1.1257714 1.1420462 1.1420462 1.1461005 1.1461005 1.1462478 1.1462478 1.1488801 1.1488801 1.1496310 1.1496310 1.1523898 1.1523898 1.1598411 1.1598411 1.1717192 1.1717192 1.1722188 1.1722188 1.1742975 1.1742975 1.1747570 1.1747570 1.1757906 1.1757906 1.1768097 1.1768097 1.1768477 1.1768477 1.1777534 1.1777534 1.1787446 1.1787446 1.1789254 1.1789254 1.1806574 1.1806574 1.1890450 1.1890450 1.1893711 1.1893711 1.1900391 1.1900391 1.1927855 1.1927855 1.1931393 1.1931393 1.1934374 1.1934374 1.1938565 1.1938565 1.1948873 1.1948873 1.2014064 1.2014064 1.2083372 1.2083372 1.2134921 1.2134921 1.2163824 1.2163824 1.2440762 1.2440762 1.2449895 1.2449895 1.2768953 1.2768953 1.2790542 1.2790542 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107147 1.3107147 1.3244635 1.3244635 1.3273761 1.3273761 1.3351803 1.3351803 1.3384870 1.3384870 1.3408080 1.3408080 1.3417541 1.3417541 1.3446840 1.3446840 1.3592592 1.3592592 1.3603446 1.3603446 1.3905578 1.3905578 1.4082209 1.4082209 1.4082339 1.4082339 1.4083775 1.4083775 1.4083945 1.4083945 1.4222001 1.4222001 1.4222954 1.4222954 1.4401045 1.4401045 1.4426329 1.4426329 1.4603814 1.4603814 1.4656071 1.4656071 1.4665592 1.4665592 1.4699826 1.4699826 1.4713431 1.4713431 1.4721223 1.4721223 1.4825743 1.4825743 1.4877694 1.4877694 1.4938591 1.4938591 1.4948271 1.4948271 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.042614.0399 1.0272 1.0271 1.0246 0.6741 1.2462 0.7312 1.2696 1.2698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0297 -6.1788 5.8419 -3.1103 0.2257 -0.3494 13.9998 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1380 0.1937 0.1319 0.2151 4.8168 0.4224 0.0401 0.2521 QXX QXY QYY QZZ UP TO R :VZZ001: -2.32003 -0.00192 -2.33382 4.65385 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.231861 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.042614.0399 1.0272 1.0271 1.0246 0.6741 1.2462 0.7312 1.2696 1.2698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0299 -6.1781 5.8418 -3.1104 0.2265 -0.3484 13.9998 -3.6777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1378 0.1927 0.1321 0.2151 4.8161 0.4223 0.0401 0.2519 QXX QXY QYY QZZ UP TO R :VZZ002: -2.32308 0.00196 -2.33097 4.65405 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537835 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1607 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9183 -1.9331 5.2506 -0.6198 0.0115 -0.4023 0.0017 -0.5617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0336 0.2962 0.1574 0.2970 0.1492 0.2821 0.0126 0.2838 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20263 3.28252 3.18483 -6.38747 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538067 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9184 -1.9327 5.2506 -0.6195 0.0113 -0.4072 0.0017 -0.5612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0334 0.2968 0.1574 0.2961 0.1497 0.2822 0.0125 0.2830 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18505 3.31156 3.21217 -6.39721 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537834 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9183 -1.9331 5.2506 -0.6198 0.0114 -0.4035 0.0017 -0.5626 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0337 0.2959 0.1574 0.2968 0.1492 0.2822 0.0126 0.2836 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20505 -3.28146 3.18322 -6.38828 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538092 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7395 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9184 -1.9327 5.2506 -0.6195 0.0113 -0.4072 0.0017 -0.5608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0334 0.2972 0.1575 0.2966 0.1497 0.2823 0.0125 0.2833 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18707 -3.31114 3.21024 -6.39731 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568872 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6696 -0.7113 0.2000 -0.1141 0.0030 -1.0874 0.0007 -1.4831 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0278 0.2219 3.6530 0.2588 0.0110 0.3816 0.0027 0.3930 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80963 0.07772 -3.80899 7.61862 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568958 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6695 -0.7111 0.2018 -0.1130 0.0030 -1.0867 0.0007 -1.4745 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0278 0.2183 3.6513 0.2582 0.0110 0.3811 0.0027 0.3930 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82912 0.04520 -3.83727 7.66639 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568864 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6696 -0.7113 0.1979 -0.1151 0.0031 -1.0861 0.0007 -1.4819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0277 0.2209 3.6551 0.2587 0.0110 0.3812 0.0027 0.3926 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80769 -0.04700 -3.80978 7.61747 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568960 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6695 -0.7112 0.2026 -0.1126 0.0030 -1.0894 0.0007 -1.4766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0278 0.2207 3.6506 0.2589 0.0110 0.3818 0.0027 0.3935 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82860 -0.07867 -3.83715 7.66575 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697160 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6572 -0.8117 0.1866 -0.1972 0.0062 -1.6720 0.0018 -2.2486 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0373 0.2570 3.7646 0.2741 0.0318 0.4234 0.0080 0.3922 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13172 -8.36154 3.13122 -6.26294 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697165 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9512 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6572 -0.8117 0.1878 -0.1962 0.0062 -1.6707 0.0018 -2.2461 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0373 0.2571 3.7634 0.2743 0.0318 0.4234 0.0080 0.3922 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13151 -8.36202 3.13088 -6.26239 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.002274 :SUM : SUM OF EIGENVALUES = -766.013265111 :XSUM : SUM OF EIGENVALUES = -766.582483724 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.125925198 Phidc= 93.8356380612 Eimp-TrlogGimp= -42.9606991409 Tr(Sigma*G)/2-Phidc= -50.7097128632 = 17.5248412255 sum_i Sigma_oo(i)*n(i)/2= 43.365852994 *n/2= 44.0872562551 :EORB -29.8167638215 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.936712300 0.000000000 0.000000000 23.936712300 :1S 001: 1S -5586.651364155 Ry :2S 001: 2S -975.842868610 Ry :2PP001: 2P* -934.623354682 Ry :2P 001: 2P -814.978678436 Ry :3S 001: 3S -227.562213004 Ry :3PP001: 3P* -209.124542765 Ry :3P 001: 3P -182.925104615 Ry :3DD001: 3D* -152.196874654 Ry :3D 001: 3D -146.536157021 Ry :4S 001: 4S -47.857683288 Ry :4PP001: 4P* -40.081492290 Ry :4P 001: 4P -33.885021300 Ry :4DD001: 4D* -21.153493900 Ry :4D 001: 4D -20.003340256 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.126767384 0.000000000 0.000000000 -24.126767384 :1S 002: 1S -5586.651377319 Ry :2S 002: 2S -975.842882676 Ry :2PP002: 2P* -934.623368554 Ry :2P 002: 2P -814.978692433 Ry :3S 002: 3S -227.562227497 Ry :3PP002: 3P* -209.124557283 Ry :3P 002: 3P -182.925119018 Ry :3DD002: 3D* -152.196889199 Ry :3D 002: 3D -146.536171553 Ry :4S 002: 4S -47.857693307 Ry :4PP002: 4P* -40.081502213 Ry :4P 002: 4P -33.885030458 Ry :4DD002: 4D* -21.153502844 Ry :4D 002: 4D -20.003348962 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.512315980 0.000000000 0.000000000 94.512315980 :1S 003: 1S -1169.832099445 Ry :2S 003: 2S -157.442736759 Ry :2PP003: 2P* -143.181003171 Ry :2P 003: 2P -138.152992864 Ry :3S 003: 3S -23.441584007 Ry :3PP003: 3P* -18.262805369 Ry :3P 003: 3P -17.492041891 Ry :3DD003: 3D* -8.405198435 Ry :3D 003: 3D -8.270704183 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.788350925 0.000000000 0.000000000 86.788350925 :1S 004: 1S -1169.831817482 Ry :2S 004: 2S -157.442439238 Ry :2PP004: 2P* -143.180707090 Ry :2P 004: 2P -138.152696499 Ry :3S 004: 3S -23.441283927 Ry :3PP004: 3P* -18.262505120 Ry :3P 004: 3P -17.491741471 Ry :3DD004: 3D* -8.404896864 Ry :3D 004: 3D -8.270402550 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.699785124 0.000000000 0.000000000 94.699785124 :1S 005: 1S -1169.832098443 Ry :2S 005: 2S -157.442735736 Ry :2PP005: 2P* -143.181002138 Ry :2P 005: 2P -138.152991832 Ry :3S 005: 3S -23.441583400 Ry :3PP005: 3P* -18.262804760 Ry :3P 005: 3P -17.492041294 Ry :3DD005: 3D* -8.405197811 Ry :3D 005: 3D -8.270703564 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.677141580 0.000000000 0.000000000 86.677141580 :1S 006: 1S -1169.831814480 Ry :2S 006: 2S -157.442436894 Ry :2PP006: 2P* -143.180704628 Ry :2P 006: 2P -138.152694057 Ry :3S 006: 3S -23.441282844 Ry :3PP006: 3P* -18.262504028 Ry :3P 006: 3P -17.491740413 Ry :3DD006: 3D* -8.404895773 Ry :3D 006: 3D -8.270401472 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.762624345 0.000000000 0.000000000 265.762624345 :1S 007: 1S -36.591512248 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586477037 0.000000000 0.000000000 266.586477037 :1S 008: 1S -36.591307947 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786813562 0.000000000 0.000000000 265.786813562 :1S 009: 1S -36.591526466 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.571387663 0.000000000 0.000000000 266.571387663 :1S 010: 1S -36.591317904 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.644132997 -180.050701602 -180.061447249 -1.804033480 :1S 011: 1S -36.638237987 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634840261 -180.055457903 -180.043527618 1.806133201 :1S 012: 1S -36.638237454 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.713507 0.000000 5496469.112652 5504166.826159 :RTO002: 2 7697.707166 0.000000 5496469.116452 5504166.823619 :RTO003: 3 163.938076 0.000000 72195.838602 72359.776678 :RTO004: 4 163.918226 0.000000 72195.839378 72359.757604 :RTO005: 5 163.937864 0.000000 72195.838585 72359.776449 :RTO006: 6 163.917971 0.000000 72195.839310 72359.757281 :RTO007: 7 15.118802 0.000000 304.084544 319.203346 :RTO008: 8 15.117672 0.000000 304.084640 319.202312 :RTO009: 9 15.118713 0.000000 304.084551 319.203265 :RTO010: 10 15.117730 0.000000 304.084636 319.202366 :RTO011: 11 14.964592 0.000000 304.065511 319.030103 :RTO012: 12 14.964566 0.000000 304.065513 319.030078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2827024 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2318492 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2318474 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376616 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378938 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376609 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379186 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688723 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689578 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688639 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689600 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6971604 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6971650 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.99925 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711777 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335495 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378835 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376581 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378883 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688783 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689620 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688720 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689556 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013116 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012965 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000044 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000162 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000057 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000257 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000177 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000084 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000116 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000130 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000762 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000796 :DIS : CHARGE DISTANCE ( 0.0013116 for atom 1 spin 1) 0.0002159 :BIG check (qbig,qrms,qtot) 0.437D-03 0.350D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 48 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 1.813E-02 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 5.187E-04 % Step History 1 1.2500E-02 1.3904E+00 2.9449E-02 1.0000E+00 2 1.2500E-02 2.8661E-01 2.2207E-02 1.0000E+00 3 1.2500E-02 5.1560E-01 7.5940E-02 1.0000E+00 4 1.5470E-02 2.6020E+00 1.4146E-01 1.0000E+00 5 1.2545E-02 9.7169E-01 6.1259E-02 1.0000E+00 6 1.2500E-02 2.6203E+00 6.7519E-02 1.0000E+00 7 1.2500E-02 6.3449E-01 2.4033E-02 1.0000E+00 8 1.2500E-02 6.3449E-01 3.8685E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 40 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -4.816090E-04 0.000000E+00 -4.502505E-04 6.203758E+00 6.203392E+00 0.000000E+00 2 -2.626801E-04 0.000000E+00 -2.354558E-05 1.579647E+00 1.579621E+00 0.000000E+00 3 3.106063E-05 9.685657E-06 -1.644612E-05 1.780135E-01 1.778467E-01 0.000000E+00 4 3.106063E-05 -9.685657E-06 -2.927823E-05 3.232809E-02 3.225528E-02 0.000000E+00 5 2.854641E-06 0.000000E+00 -1.606008E-04 4.517582E-03 4.470173E-03 0.000000E+00 6 -8.924090E-07 9.409677E-07 -6.310861E-05 1.021728E-03 1.014289E-03 0.000000E+00 7 -8.924090E-07 -9.409677E-07 -1.612104E-05 2.214360E-04 2.241986E-04 0.000000E+00 8 -6.212751E-07 0.000000E+00 7.763158E-05 4.925215E-04 4.943552E-04 0.000000E+00 :INFO : / 0.473D+03 0.129D+05 :INFO : Ratio Explained 2.128E-06 Expected diagonalization 5.0515E+00 5.4608E-04 :INFO : Singular value 6.203E+00 Weight 1.000E+00 Projections 1.215E-03 2.470E-03 :INFO : Singular value 1.580E+00 Weight 1.000E+00 Projections -1.080E-03 3.027E-04 :INFO : Singular value 1.778E-01 Weight 1.000E+00 Projections -1.252E-03 -2.269E-03 :INFO : Singular value 3.226E-02 Weight 9.997E-01 Projections 1.992E-03 -1.046E-03 :INFO : Singular value 4.470E-03 Weight 9.853E-01 Projections 1.185E-03 2.483E-03 :INFO : Singular value 1.014E-03 Weight 7.753E-01 Projections -9.987E-05 2.832E-03 :INFO : Singular value 4.944E-04 Weight 4.504E-01 Projections 4.413E-03 1.265E-03 :INFO : Singular value 2.242E-04 Weight 1.442E-01 Projections -2.794E-04 9.615E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 161.49 1.163E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 20.71 5.576E+03 :INFOA : Angle MSEC to MSR1 Cauchy -0.99 :INFO : Bounds 0.126D-01 0.200D+00 0.366D+01 0.126D-01 :DIRM : MEMORY 8/8 RESCALE 3.29 RED 0.979 PRED 0.039 NEXT 0.041 COND 7.17E-01 :INFOA : Angle MSEC to MSR1 Full 13.67 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.312E-06 |PRATT|= 4.452E-03 ANGLE= 89.3 DEGREES :DIRQ : |MSR1|= 3.332E-06 |PRATT|= 4.386E-03 ANGLE= 94.4 DEGREES :DIR : |MSR1|= 3.581E-06 |PRATT|= 6.249E-03 ANGLE= 92.7 DEGREES :MIX : MSR1 REGULARIZATION: 5.46E-04 GREED: 0.013 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711809 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335509 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335497 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376580 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378881 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688782 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689619 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688720 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689555 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970879 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.28171104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.783 0.000 0.000 -6.783 partial forces :FOR002: 2.ATOM 6.855 0.000 0.000 6.855 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.832 0.000 0.000 2.832 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.182 0.000 0.000 -83.182 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.808 0.000 0.000 -83.808 partial forces :FOR011: 11.ATOM 84.666 59.867 59.863 0.829 partial forces :FOR012: 12.ATOM 84.657 59.857 59.860 -0.827 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.783 partial forces :FCA002: 2.ATOM 0.000 0.000 6.855 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.832 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.182 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.808 partial forces :FCA011: 11.ATOM 59.867 59.863 0.829 partial forces :FCA012: 12.ATOM 59.857 59.860 -0.827 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.783479612 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.855464973 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.843854913 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.533068996 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.831929259 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.547958690 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181544094 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828688059 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207974489 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.807978142 partial forces :FGL011: 11.ATOM 59.866571143 59.863198883 0.829048458 partial forces :FGL012: 12.ATOM 59.857326526 59.860156153 -0.826635478 partial forces ------- Sr2IrO4-000AFM.scf0 -------- --------- :ITE130:130. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.42827 10.42827 49.55524 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5389.07190 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.10467E+00 :EFG001: EFG = 4.53401 *10**21 V / m**2 V20 TOT/SRF= 3.92657 -0.07047 V22 TOT/SRF= 0.00828 0.00004 V22M TOT/SRF= -0.00193 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25873 -0.00193 0.00000 -2.25850 0.00000 0.00000 -0.00193 -2.27528 0.00000 0.00000 -2.27550 0.00000 0.00000 0.00000 4.53401 0.00000 0.00000 4.53401 MAIN DIRECTIONS OF THE EFG 1.0000 0.1151 0.0000 -0.1151 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 6.6 :ETA001: ASYMM. ETA = 0.00375 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.10466E+00 :EFG002: EFG = 4.52372 *10**21 V / m**2 V20 TOT/SRF= 3.91766 -0.07050 V22 TOT/SRF= 0.00263 0.00002 V22M TOT/SRF= 0.00195 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25923 0.00195 0.00000 -2.25859 0.00000 0.00000 0.00195 -2.26449 0.00000 0.00000 -2.26513 0.00000 0.00000 0.00000 4.52372 0.00000 0.00000 4.52372 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3306 0.0000 0.3306 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.3 :ETA002: ASYMM. ETA = 0.00145 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.23911E+00 :EFG003: EFG = 6.51031 *10**21 V / m**2 V20 TOT/SRF= -5.55545 -0.03579 V22 TOT/SRF= 0.00862 0.00009 V22M TOT/SRF= 3.30286 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21607 3.30286 0.00000 6.51031 0.00000 0.00000 3.30286 3.19882 0.00000 0.00000 -0.09543 0.00000 0.00000 0.00000 -6.41488 0.00000 0.00000 -6.41488 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9974 0.0000 0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.97068 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.23941E+00 :EFG004: EFG = 6.54375 *10**21 V / m**2 V20 TOT/SRF= -5.56355 -0.03583 V22 TOT/SRF= -0.01320 -0.00009 V22M TOT/SRF= 3.33161 0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19892 3.33161 0.00000 -0.11952 0.00000 0.00000 3.33161 3.22532 0.00000 0.00000 6.54375 0.00000 0.00000 0.00000 -6.42424 0.00000 0.00000 -6.42424 MAIN DIRECTIONS OF THE EFG 1.0000 0.9960 0.0000 -0.9960 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.96347 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.23911E+00 :EFG005: EFG = 6.50917 *10**21 V / m**2 V20 TOT/SRF= -5.55574 -0.03580 V22 TOT/SRF= 0.01137 0.00009 V22M TOT/SRF= -3.30155 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.21898 -3.30155 0.00000 6.50917 0.00000 0.00000 -3.30155 3.19624 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -6.41521 0.00000 0.00000 -6.41521 MAIN DIRECTIONS OF THE EFG 1.0000 0.9966 0.0000 -0.9966 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.97113 ATOMNUMBER= 6 Sr6 VCOUL-ZERO = 0.23940E+00 :EFG006: EFG = 6.54377 *10**21 V / m**2 V20 TOT/SRF= -5.56409 -0.03583 V22 TOT/SRF= -0.01211 -0.00007 V22M TOT/SRF= -3.33132 -0.02739 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.20031 -3.33132 0.00000 -0.11892 0.00000 0.00000 -3.33132 3.22454 0.00000 0.00000 6.54377 0.00000 0.00000 0.00000 -6.42485 0.00000 0.00000 -6.42485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9964 0.0000 0.9964 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.96365 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68768E+00 :EFG007: EFG = 8.24791 *10**21 V / m**2 V20 TOT/SRF= 7.14290 0.51745 V22 TOT/SRF= -0.00018 0.00011 V22M TOT/SRF= 0.07796 0.00095 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12413 0.07796 0.00000 -4.20192 0.00000 0.00000 0.07796 -4.12378 0.00000 0.00000 -4.04600 0.00000 0.00000 0.00000 8.24791 0.00000 0.00000 8.24791 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.9 :ETA007: ASYMM. ETA = 0.01890 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68791E+00 :EFG008: EFG = 8.29614 *10**21 V / m**2 V20 TOT/SRF= 7.18467 0.51785 V22 TOT/SRF= 0.00395 -0.00008 V22M TOT/SRF= 0.04571 0.00078 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14412 0.04571 0.00000 -4.10219 0.00000 0.00000 0.04571 -4.15202 0.00000 0.00000 -4.19395 0.00000 0.00000 0.00000 8.29614 0.00000 0.00000 8.29614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9173 0.0000 0.9173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 42.5 :ETA008: ASYMM. ETA = 0.01106 ATOMNUMBER= 9 O VCOUL-ZERO = 0.68768E+00 :EFG009: EFG = 8.24718 *10**21 V / m**2 V20 TOT/SRF= 7.14227 0.51742 V22 TOT/SRF= 0.00135 0.00014 V22M TOT/SRF= -0.04748 -0.00080 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.12224 -0.04748 0.00000 -4.07609 0.00000 0.00000 -0.04748 -4.12494 0.00000 0.00000 -4.17109 0.00000 0.00000 0.00000 8.24718 0.00000 0.00000 8.24718 MAIN DIRECTIONS OF THE EFG 1.0000 0.9720 0.0000 -0.9720 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 44.2 :ETA009: ASYMM. ETA = 0.01152 ATOMNUMBER= 10 O VCOUL-ZERO = 0.68790E+00 :EFG010: EFG = 8.29500 *10**21 V / m**2 V20 TOT/SRF= 7.18368 0.51784 V22 TOT/SRF= 0.00399 -0.00006 V22M TOT/SRF= -0.07894 -0.00096 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.14351 -0.07894 0.00000 -4.06845 0.00000 0.00000 -0.07894 -4.15149 0.00000 0.00000 -4.22654 0.00000 0.00000 0.00000 8.29500 0.00000 0.00000 8.29500 MAIN DIRECTIONS OF THE EFG 1.0000 0.9507 0.0000 -0.9507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01906 ATOMNUMBER= 11 O VCOUL-ZERO = 0.55256E+00 :EFG011: EFG = 12.75662 *10**21 V / m**2 V20 TOT/SRF= -5.94860 -0.47972 V22 TOT/SRF= 0.00013 -0.00000 V22M TOT/SRF= -9.32216 -0.87275 V21 TOT/SRF= -0.07626 -0.00080 V21M TOT/SRF= -0.11411 -0.00141 3.43455 -9.32216 -0.07626 12.75662 0.00000 0.00000 -9.32216 3.43430 -0.11411 0.00000 -5.86960 0.00000 -0.07626 -0.11411 -6.86885 0.00000 0.00000 -6.88702 MAIN DIRECTIONS OF THE EFG -1.0000 1.0000 0.0943 1.0000 0.9996 0.0962 -0.0019 -0.1905 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 134.9 :ETA011: ASYMM. ETA = 0.07976 ATOMNUMBER= 12 O VCOUL-ZERO = 0.55256E+00 :EFG012: EFG = 12.75674 *10**21 V / m**2 V20 TOT/SRF= -5.94804 -0.47971 V22 TOT/SRF= 0.00044 -0.00000 V22M TOT/SRF= -9.32259 -0.87276 V21 TOT/SRF= 0.07428 0.00076 V21M TOT/SRF= 0.11664 0.00146 3.43454 -9.32259 0.07428 12.75674 0.00000 0.00000 -9.32259 3.43367 0.11664 0.00000 -6.88651 0.00000 0.07428 0.11664 -6.86820 0.00000 0.00000 -5.87023 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0946 1.0000 -1.0000 -0.0967 0.9996 -0.0022 1.0000 0.1913 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 30.724617344 0.000000000 0.000000000 -30.724617344 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 30.981418864 0.000000000 0.000000000 30.981418864 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 91.666005052 0.000000000 0.000000000 -91.666005052 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 84.255521292 0.000000000 0.000000000 -84.255521292 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 91.868195837 0.000000000 0.000000000 -91.868195837 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 84.126417617 0.000000000 0.000000000 -84.126417617 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 348.943611199 0.000000000 0.000000000 -348.943611199 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 350.415042677 0.000000000 0.000000000 -350.415042677 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 348.994797284 0.000000000 0.000000000 -348.994797284 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 350.378611933 0.000000000 0.000000000 -350.378611933 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 339.309251405 239.916856162 239.924439520 2.633161438 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 339.290928182 239.912356333 239.903031081 -2.632660994 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254493E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1254493E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254492E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1254492E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534005E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4534005E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540121E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.4540121E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534059E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4534059E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540043E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4540043E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234625E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.8234625E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212416E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.8212416E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234916E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.8234916E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212466E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.8212466E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444531E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1444531E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444516E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1444516E-02 :DEN : DENSITY INTEGRAL = -154607.59250532 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.62169 0.62169 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01790 -1.01790 :VZERO:v0,v0c,v0x 0.16707 0.62169 -0.45462 v5,v5c,v5x 0.16707 0.62169 -0.45462 :VZERY:v0,v0c,v0x -1.94261 -1.01790 -0.92470 v5,v5c,v5x -1.94260 -1.01790 -0.92471 :VZERX:v0,v0c,v0x -0.06891 0.52203 -0.59095 v5,v5c,v5x -0.06891 0.52203 -0.59095 ------- Sr2IrO4-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3588 APW+lo :E0_0001: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.3588 APW+lo :E1_0001: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 150 LOCAL ORBITAL :E3_0001: E( 3)= 0.3588 APW+lo :E3_0001: E( 3)= -3.6826 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 140 LOCAL ORBITAL :E2_0001: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3588 APW+lo :E0_0002: E( 0)= -6.3347 E(BOTTOM)= -6.518 E(TOP)= -6.152 4 5 152 LOCAL ORBITAL :E1_0002: E( 1)= 0.3588 APW+lo :E1_0002: E( 1)= -3.1902 E(BOTTOM)= -3.673 E(TOP)= -2.708 3 4 152 LOCAL ORBITAL :E3_0002: E( 3)= 0.3588 APW+lo :E3_0002: E( 3)= -3.6827 E(BOTTOM)= -3.696 E(TOP)= -3.669 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3588 E(BOTTOM)= -0.569 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3588 APW+lo :E0_0003: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0003: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 172 APW+lo :E1_0003: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3588 APW+lo :E0_0004: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 160 LOCAL ORBITAL :E1_0004: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 171 APW+lo :E1_0004: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3588 APW+lo :E0_0005: E( 0)= -1.9933 E(BOTTOM)= -2.434 E(TOP)= -1.553 3 4 169 LOCAL ORBITAL :E1_0005: E( 1)= -0.6125 E(BOTTOM)= -1.293 E(TOP)= 0.068 2 3 174 APW+lo :E1_0005: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr6 :e__0006: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3588 APW+lo :E0_0006: E( 0)= -1.9930 E(BOTTOM)= -2.434 E(TOP)= -1.552 3 4 163 LOCAL ORBITAL :E1_0006: E( 1)= -0.6122 E(BOTTOM)= -1.293 E(TOP)= 0.069 2 3 171 APW+lo :E1_0006: E( 1)= 0.3588 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 195 APW+lo :E0_0007: E( 0)= 0.3588 LOCAL ORBITAL :E1_0007: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6795 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 191 APW+lo :E0_0008: E( 0)= 0.3588 LOCAL ORBITAL :E1_0008: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6798 E(BOTTOM)= -1.615 E(TOP)= 0.255 1 2 197 APW+lo :E0_0009: E( 0)= 0.3588 LOCAL ORBITAL :E1_0009: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6796 E(BOTTOM)= -1.614 E(TOP)= 0.255 1 2 188 APW+lo :E0_0010: E( 0)= 0.3588 LOCAL ORBITAL :E1_0010: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 190 APW+lo :E0_0011: E( 0)= 0.3588 LOCAL ORBITAL :E1_0011: E( 1)= 0.3588 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3588 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7701 E(BOTTOM)= -1.716 E(TOP)= 0.176 1 2 187 APW+lo :E0_0012: E( 0)= 0.3588 LOCAL ORBITAL :E1_0012: E( 1)= 0.3588 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6178LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2984506 -6.2984478 -6.2984477 -6.2984453 -6.2981495 :EIG00006: -6.2981494 -6.2981480 -6.2981479 -3.6852842 -3.6852722 :EIG00011: -3.6852705 -3.6852654 -3.6852565 -3.6852552 -3.6852381 :EIG00016: -3.6852349 -3.6851909 -3.6851883 -3.6851877 -3.6851849 :EIG00021: -3.6851770 -3.6851721 -3.6851704 -3.6851697 -3.6851274 :EIG00026: -3.6850921 -3.6850759 -3.6850743 -3.6850678 -3.6850511 :EIG00031: -3.6850505 -3.6850355 -3.6784819 -3.6784766 -3.6784735 :EIG00036: -3.6784623 -3.6784376 -3.6784292 -3.6784281 -3.6784259 :EIG00041: -3.6771365 -3.6771239 -3.6771193 -3.6771163 -3.6771145 :EIG00046: -3.6771092 -3.6771055 -3.6771036 -3.6771022 -3.6771006 :EIG00051: -3.6770970 -3.6770953 -3.6770881 -3.6770823 -3.6770794 :EIG00056: -3.6770781 -3.6681561 -3.6681552 -3.6681531 -3.6681462 :EIG00061: -3.6681439 -3.6681306 -3.6681115 -3.6680902 -3.1244011 :EIG00066: -3.1243974 -3.1243965 -3.1243911 -3.1243761 -3.1243717 :EIG00071: -3.1243655 -3.1243595 -3.1230674 -3.1230653 -3.1230376 :EIG00076: -3.1230364 -3.1230265 -3.1230194 -3.1230193 -3.1230088 :EIG00081: -3.1184706 -3.1184437 -3.1184375 -3.1184041 -3.1183797 :EIG00086: -3.1183795 -3.1183619 -3.1183618 -1.9415851 -1.9413331 :EIG00091: -1.9409162 -1.9405481 -1.9377504 -1.9373918 -1.9370282 :EIG00096: -1.9369009 -1.9367811 -1.9367676 -1.9367076 -1.9365772 :EIG00101: -1.9358711 -1.9358679 -1.9358650 -1.9358635 -0.8931894 :EIG00106: -0.8923899 -0.8912755 -0.8905041 -0.8340964 -0.8340927 :EIG00111: -0.8339982 -0.8339953 -0.8016291 -0.8015886 -0.8015695 :EIG00116: -0.8014600 -0.8005857 -0.8005693 -0.8004664 -0.8004644 :EIG00121: -0.7471478 -0.7459530 -0.7415849 -0.7413387 -0.7413313 :EIG00126: -0.7392425 -0.7392413 -0.7339969 -0.7250810 -0.7229407 :EIG00131: -0.7229385 -0.7220326 -0.7205071 -0.7205060 -0.7196705 :EIG00136: -0.7195526 -0.6442096 -0.6442081 -0.6416857 -0.6416662 :EIG00141: -0.6372525 -0.6372148 -0.6322344 -0.6322200 -0.6277975 :EIG00146: -0.6277926 -0.6258210 -0.6258196 -0.6236674 -0.6236539 :EIG00151: -0.6223643 -0.6223205 -0.6200614 -0.6199438 -0.6176855 :EIG00156: -0.6174910 -0.6144552 -0.6142014 -0.6141059 -0.6119079 :EIG00161: -0.6090622 -0.6078728 -0.6042425 -0.6023624 -0.6017108 :EIG00166: -0.6014036 -0.6013436 -0.6011109 -0.6002945 -0.5980827 :EIG00171: -0.5979856 -0.5969842 -0.5964677 -0.5960796 -0.5960585 :EIG00176: -0.5947875 -0.5920155 -0.5919827 -0.5896717 -0.5896258 :EIG00181: -0.5799875 -0.5748088 -0.5740363 -0.5731636 -0.0333179 :EIG00186: -0.0333098 -0.0333086 -0.0332820 -0.0286490 -0.0286365 :EIG00191: -0.0286278 -0.0286229 0.0583946 0.0584016 0.0597145 :EIG00196: 0.0597149 0.1404236 0.1404428 0.1413006 0.1413647 :EIG00201: 0.1431647 0.1432195 0.1442012 0.1442118 0.1613221 :EIG00206: 0.1617591 0.1638462 0.1663407 0.1693382 0.1693398 :EIG00211: 0.1726997 0.1727001 0.1871951 0.1873955 0.1879493 :EIG00216: 0.1885496 0.1917638 0.1921145 0.1926128 0.1929904 :EIG00221: 0.2249204 0.2340681 0.2448105 0.2496248 0.2687171 :EIG00226: 0.2687947 0.2692715 0.2693063 0.2697299 0.2701785 :EIG00231: 0.2706980 0.2724183 0.3100158 0.3103160 0.3173821 :EIG00236: 0.3184653 0.3318087 0.3318608 0.3333536 0.3341430 :EIG00241: 0.3355969 0.3356912 0.3365065 0.3378078 0.3378872 :EIG00246: 0.3385359 0.3394143 0.3436091 0.3445681 0.3461154 :EIG00251: 0.3468747 0.3474537 0.3539490 0.3600963 0.3602224 :EIG00256: 0.3630717 0.3643175 0.3685906 0.3718429 0.3723163 :EIG00261: 0.3734608 0.3756355 0.3794727 0.3814639 0.3816040 :EIG00266: 0.3844518 0.3861475 0.3906828 0.3927515 0.3935334 :EIG00271: 0.3953793 0.3958029 0.3961229 0.3977653 0.3989682 :EIG00276: 0.3994466 0.3996332 0.3998011 0.4021462 0.4027115 :EIG00281: 0.4081889 0.4082898 0.4148016 0.4148155 0.4812160 :EIG00286: 0.4812510 0.4874231 0.4876067 0.4960373 0.4962349 :EIG00291: 0.5010856 0.5012833 0.5017577 0.5017731 0.5021705 :EIG00296: 0.5022390 0.5774043 0.5776976 0.5780609 0.5784520 :EIG00301: 0.5792992 0.5801937 0.5803608 0.5805398 0.6606166 :EIG00306: 0.6606310 0.6614186 0.6615492 0.6855950 0.6904270 :EIG00311: 0.6931759 0.6933418 0.7647657 0.7679551 0.7720284 :EIG00316: 0.7778172 0.7834832 0.7836826 0.7874650 0.7901612 :EIG00321: 0.7908740 0.7971460 0.8000698 0.8155267 0.8407456 :EIG00326: 0.8407791 0.8561708 0.8562333 0.8808896 0.8809624 :EIG00331: 0.8843809 0.8969179 0.9019296 0.9027056 0.9042115 :EIG00336: 0.9127612 0.9202482 0.9229272 0.9404325 0.9582840 :EIG00341: 0.9674197 0.9675806 0.9675956 0.9677936 0.9693747 :EIG00346: 0.9695702 0.9700410 0.9705061 0.9852646 1.0017437 :EIG00351: 1.0031767 1.0046684 1.0060746 1.0065271 1.0159638 :EIG00356: 1.0165668 1.0170457 1.0170710 1.0220546 1.0222927 :EIG00361: 1.0223062 1.0223804 1.0275848 1.0306409 1.0321959 :EIG00366: 1.0398946 1.0470372 1.0534113 1.0561942 1.0563241 :EIG00371: 1.0772450 1.0778158 1.0921089 1.1004726 1.1099164 :EIG00376: 1.1156498 1.1237267 1.1249737 1.1419225 1.1463123 :EIG00381: 1.1463732 1.1486981 1.1494053 1.1519415 1.1596142 :EIG00386: 1.1716782 1.1722440 1.1742393 1.1750684 1.1755549 :EIG00391: 1.1766491 1.1769401 1.1776102 1.1785902 1.1788260 :EIG00396: 1.1806078 1.1892181 1.1894066 1.1900300 1.1929701 :EIG00401: 1.1930105 1.1933959 1.1937952 1.1946784 1.2014058 :EIG00406: 1.2080555 1.2136309 1.2160304 1.2441306 1.2448545 :EIG00411: 1.2769015 1.2790450 1.2817688 1.2853730 1.2874004 :EIG00416: 1.2956481 1.2985680 1.3107006 1.3244891 1.3274423 :EIG00421: 1.3351365 1.3385178 1.3407836 1.3417333 1.3446651 :EIG00426: 1.3592800 1.3603445 1.3905414 1.4081764 1.4082321 :EIG00431: 1.4083397 1.4083445 1.4231612 1.4232799 1.4416142 :EIG00436: 1.4432729 1.4617344 1.4654173 1.4661013 1.4715767 :EIG00441: 1.4720391 1.4734899 1.4875440 1.4931530 1.4951300 :EIG00446: 1.4979935 1.4997816 1.5147349 1.5293016 1.5357711 :EIG00451: 1.5384425 1.5442120 1.5583235 1.5607391 1.5622447 :EIG00456: 1.5630290 1.5632115 1.5677022 1.5692604 1.5699748 :EIG00461: 1.5726791 1.5732939 1.5751040 1.5752088 1.5948406 :EIG00466: 1.5969393 1.6148307 1.6198064 1.6238501 1.6362286 :EIG00471: 1.6505705 1.6509101 1.6606215 1.6711897 1.6771351 :EIG00476: 1.6826633 1.6831769 1.6860839 1.6877804 1.7015995 :EIG00481: 1.7133804 1.7190938 1.7274701 1.7491780 1.7717102 :EIG00486: 1.7745237 1.8005955 1.8008867 1.8044252 1.8056190 :EIG00491: 1.8213618 1.8229413 1.8286191 1.8318782 1.8320339 :EIG00496: 1.8515392 1.8568161 1.8579726 1.8690394 1.8794947 :EIG00501: 1.8950681 1.9016389 1.9023794 1.9076950 1.9112165 :EIG00506: 1.9114465 1.9257787 1.9407358 1.9440972 1.9470048 :EIG00511: 1.9487439 1.9499829 1.9606619 1.9617349 1.9725518 :EIG00516: 1.9787574 1.9801227 1.9824907 1.9866892 1.9964405 :EIG00521: 2.0051105 2.0113795 2.0120326 2.0122302 2.0187625 :EIG00526: 2.0189829 2.0231434 2.0277015 2.0297098 2.0308406 :EIG00531: 2.0336388 2.0361318 2.0399896 2.0410358 2.0412011 :EIG00536: 2.0442993 2.0476736 2.0506260 2.0555029 2.0589164 :EIG00541: 2.0606333 2.0697570 2.0775046 2.0783785 2.0852424 :EIG00546: 2.0868185 2.0899038 2.0931706 2.0973734 2.0993029 :EIG00551: 2.1021390 2.1032072 2.1035798 2.1106832 2.1111700 :EIG00556: 2.1148824 2.1155805 2.1164074 2.1165690 2.1265011 :EIG00561: 2.1276941 2.1292693 2.1299265 2.1414368 2.1426959 :EIG00566: 2.1448557 2.1486836 2.1554529 2.1646422 2.1708493 :EIG00571: 2.1737102 2.1817064 2.1956786 2.1972355 2.2056454 :EIG00576: 2.2271994 2.2536514 2.2556466 2.2621883 2.2649456 :EIG00581: 2.2652229 2.2715574 2.2730250 2.2765435 2.2785085 :EIG00586: 2.2786853 2.2797162 2.2951267 2.2960662 2.2981219 :EIG00591: 2.2982659 2.3056891 2.3073657 2.3120467 2.3130775 :EIG00596: 2.3167563 2.3172440 2.3178631 2.3322187 2.3348103 :EIG00601: 2.3431152 2.3484461 2.3493511 2.3508345 2.3570721 :EIG00606: 2.3577006 2.3592365 2.3614929 2.3617297 2.3631054 :EIG00611: 2.3684987 2.3732382 2.3798245 2.3812824 2.3886453 :EIG00616: 2.3923429 2.3996198 2.3997770 2.4005981 2.4025616 :EIG00621: 2.4066483 2.4125241 2.4135098 2.4152636 2.4171930 :EIG00626: 2.4186599 2.4233363 2.4234353 2.4367452 2.4367648 :EIG00631: 2.4403735 2.4419818 2.4460383 2.4468421 2.4599239 :EIG00636: 2.4629457 2.4639000 2.4642555 2.4729477 2.4754662 :EIG00641: 2.4770097 2.4796628 2.4816430 2.4861022 2.4889151 :EIG00646: 2.4889922 2.4957810 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03846 0.03846 0.25000 1 MATRIX SIZE= 1294 WEIGHT= 8.00 EIGENVALUES ARE: -6.2984506 -6.2984506 -6.2984478 -6.2984478 -6.2984477 -6.2984477 -6.2984453 -6.2984453 -6.2981495 -6.2981495 -6.2981494 -6.2981494 -6.2981480 -6.2981480 -6.2981479 -6.2981479 -3.8134851 -3.8134851 -3.8134593 -3.8134593 -3.8134468 -3.8134468 -3.8134202 -3.8134202 -3.8134197 -3.8134197 -3.8134091 -3.8134091 -3.8134068 -3.8134068 -3.8134026 -3.8134026 -3.8133138 -3.8133138 -3.8133087 -3.8133087 -3.8132991 -3.8132991 -3.8132915 -3.8132915 -3.8132391 -3.8132391 -3.8132338 -3.8132338 -3.8132329 -3.8132329 -3.8132321 -3.8132321 -3.8044784 -3.8044784 -3.8044651 -3.8044651 -3.8044595 -3.8044595 -3.8044541 -3.8044541 -3.8044513 -3.8044513 -3.8044485 -3.8044485 -3.8044459 -3.8044459 -3.8044310 -3.8044310 -3.7062436 -3.7062436 -3.7060855 -3.7060855 -3.7059641 -3.7059641 -3.7059415 -3.7059414 -3.7052205 -3.7052205 -3.7050980 -3.7050979 -3.7050961 -3.7050961 -3.7049329 -3.7049328 -3.5868092 -3.5868092 -3.5867882 -3.5867882 -3.5867735 -3.5867735 -3.5867535 -3.5867535 -3.5867222 -3.5867222 -3.5867123 -3.5867123 -3.5867097 -3.5867097 -3.5867067 -3.5867067 -3.5827081 -3.5827081 -3.5826935 -3.5826935 -3.5826908 -3.5826908 -3.5826586 -3.5826586 -3.5826439 -3.5826439 -3.5826358 -3.5826358 -3.5826346 -3.5826346 -3.5826329 -3.5826329 -3.5815438 -3.5815438 -3.5815353 -3.5815353 -3.5815246 -3.5815246 -3.5815228 -3.5815228 -3.5815007 -3.5815007 -3.5814888 -3.5814888 -3.5814867 -3.5814867 -3.5814811 -3.5814811 -3.5739771 -3.5739771 -3.5739647 -3.5739647 -3.5739607 -3.5739607 -3.5739565 -3.5739565 -3.5739524 -3.5739524 -3.5739495 -3.5739495 -3.5739435 -3.5739435 -3.5739222 -3.5739222 -2.8440778 -2.8440778 -2.8440216 -2.8440216 -2.8439896 -2.8439896 -2.8439302 -2.8439302 -2.8414989 -2.8414988 -2.8414566 -2.8414566 -2.8414476 -2.8414476 -2.8414364 -2.8414363 -2.8387110 -2.8387110 -2.8386504 -2.8386504 -2.8386158 -2.8386158 -2.8386024 -2.8386024 -2.8383625 -2.8383625 -2.8383517 -2.8383517 -2.8383186 -2.8383186 -2.8383045 -2.8383044 -1.9415849 -1.9415849 -1.9413319 -1.9413319 -1.9409131 -1.9409131 -1.9405430 -1.9405430 -1.9377500 -1.9377500 -1.9373896 -1.9373896 -1.9370254 -1.9370254 -1.9368993 -1.9368993 -1.9367810 -1.9367810 -1.9367674 -1.9367674 -1.9367065 -1.9367065 -1.9365741 -1.9365741 -1.9358711 -1.9358711 -1.9358679 -1.9358679 -1.9358650 -1.9358650 -1.9358635 -1.9358635 -0.8936236 -0.8936236 -0.8928252 -0.8928252 -0.8917162 -0.8917162 -0.8909516 -0.8909516 -0.8347700 -0.8347700 -0.8347670 -0.8347670 -0.8346668 -0.8346668 -0.8346653 -0.8346653 -0.8044207 -0.8044207 -0.8044053 -0.8044053 -0.8043638 -0.8043638 -0.8043216 -0.8043216 -0.7981012 -0.7981012 -0.7980707 -0.7980707 -0.7980569 -0.7980569 -0.7980435 -0.7980435 -0.7487166 -0.7487166 -0.7477084 -0.7477084 -0.7434977 -0.7434977 -0.7423185 -0.7423185 -0.7423119 -0.7423119 -0.7403298 -0.7403298 -0.7403117 -0.7403117 -0.7360579 -0.7360579 -0.7259951 -0.7259951 -0.7245926 -0.7245926 -0.7245801 -0.7245801 -0.7238140 -0.7238140 -0.7225076 -0.7225076 -0.7224667 -0.7224667 -0.7207739 -0.7207739 -0.7205635 -0.7205634 -0.6760845 -0.6760845 -0.6760800 -0.6760800 -0.6743449 -0.6743449 -0.6742915 -0.6742915 -0.6640004 -0.6640004 -0.6636389 -0.6636389 -0.6628789 -0.6628788 -0.6615412 -0.6615412 -0.6594313 -0.6594313 -0.6589921 -0.6589921 -0.6573401 -0.6573401 -0.6569182 -0.6569182 -0.6552321 -0.6552321 -0.6551347 -0.6551347 -0.6546178 -0.6546178 -0.6544656 -0.6544656 -0.6110509 -0.6110509 -0.6110476 -0.6110476 -0.6109158 -0.6109158 -0.6109135 -0.6109135 -0.5946726 -0.5946726 -0.5945422 -0.5945422 -0.5940233 -0.5940233 -0.5936221 -0.5936221 -0.5924818 -0.5924818 -0.5917519 -0.5917519 -0.5916118 -0.5916118 -0.5902598 -0.5902597 -0.5852587 -0.5852587 -0.5847229 -0.5847229 -0.5845039 -0.5845039 -0.5835802 -0.5835802 -0.5823640 -0.5823640 -0.5814365 -0.5814365 -0.5796351 -0.5796351 -0.5786336 -0.5786336 -0.5779996 -0.5779996 -0.5774484 -0.5774484 -0.5759077 -0.5759077 -0.5751557 -0.5751557 -0.5725183 -0.5725183 -0.5724425 -0.5724425 -0.5716960 -0.5716960 -0.5715995 -0.5715995 -0.5646737 -0.5646737 -0.5593532 -0.5593532 -0.5573898 -0.5573898 -0.5572759 -0.5572759 -0.0346081 -0.0346081 -0.0345991 -0.0345991 -0.0345989 -0.0345989 -0.0345762 -0.0345762 -0.0313209 -0.0313208 -0.0313104 -0.0313104 -0.0312996 -0.0312996 -0.0312986 -0.0312986 0.0589387 0.0589387 0.0589464 0.0589464 0.0603132 0.0603132 0.0603148 0.0603148 0.1326887 0.1326887 0.1326901 0.1326901 0.1329547 0.1329547 0.1329724 0.1329725 0.1462093 0.1462093 0.1462686 0.1462686 0.1464302 0.1464302 0.1464861 0.1464861 0.1579817 0.1579817 0.1583018 0.1583018 0.1600744 0.1600744 0.1621915 0.1621915 0.1725498 0.1725499 0.1727970 0.1727970 0.1734246 0.1734246 0.1739065 0.1739065 0.1748351 0.1748351 0.1755213 0.1755213 0.1757938 0.1757938 0.1758270 0.1758270 0.2055876 0.2055876 0.2059062 0.2059062 0.2064637 0.2064637 0.2069564 0.2069564 0.2285068 0.2285068 0.2366059 0.2366059 0.2455103 0.2455103 0.2490467 0.2490467 0.2603232 0.2603232 0.2607637 0.2607637 0.2628700 0.2628700 0.2650150 0.2650150 0.2730972 0.2730972 0.2733868 0.2733868 0.2740541 0.2740541 0.2743262 0.2743263 0.3098325 0.3098325 0.3101643 0.3101643 0.3169314 0.3169314 0.3180869 0.3180869 0.3312842 0.3312842 0.3317386 0.3317387 0.3333528 0.3333528 0.3338521 0.3338521 0.3338768 0.3338768 0.3344283 0.3344283 0.3357328 0.3357328 0.3369839 0.3369839 0.3387961 0.3387962 0.3394516 0.3394516 0.3401324 0.3401324 0.3442264 0.3442264 0.3447736 0.3447736 0.3455755 0.3455755 0.3465363 0.3465363 0.3474713 0.3474713 0.3542179 0.3542179 0.3583262 0.3583262 0.3586581 0.3586581 0.3615499 0.3615499 0.3626491 0.3626491 0.3691027 0.3691027 0.3719810 0.3719810 0.3723805 0.3723805 0.3734399 0.3734399 0.3756756 0.3756756 0.3779393 0.3779393 0.3799326 0.3799326 0.3807496 0.3807496 0.3842410 0.3842410 0.3846909 0.3846909 0.3906131 0.3906131 0.3920695 0.3920695 0.3925356 0.3925356 0.3946973 0.3946973 0.3949706 0.3949706 0.3969575 0.3969575 0.3970362 0.3970362 0.3989515 0.3989515 0.3999150 0.3999150 0.4001410 0.4001410 0.4009937 0.4009937 0.4021319 0.4021319 0.4037347 0.4037347 0.4081585 0.4081585 0.4083346 0.4083346 0.4147611 0.4147611 0.4148741 0.4148741 0.4707132 0.4707132 0.4771141 0.4771141 0.4848046 0.4848046 0.4885535 0.4885535 0.4903323 0.4903323 0.4939253 0.4939253 0.4985185 0.4985185 0.5006990 0.5006990 0.5085500 0.5085500 0.5094163 0.5094163 0.5125415 0.5125415 0.5159835 0.5159835 0.5613770 0.5613770 0.5619972 0.5619972 0.5625905 0.5625905 0.5627811 0.5627811 0.5922724 0.5922724 0.5929348 0.5929348 0.5934603 0.5934603 0.5935267 0.5935267 0.6645353 0.6645353 0.6645808 0.6645808 0.6653180 0.6653180 0.6653393 0.6653393 0.6900480 0.6900480 0.6951938 0.6951938 0.6982257 0.6982257 0.6985270 0.6985270 0.7647696 0.7647696 0.7683228 0.7683228 0.7720467 0.7720467 0.7779816 0.7779816 0.7839760 0.7839760 0.7864770 0.7864770 0.7918226 0.7918226 0.7945417 0.7945417 0.7949968 0.7949968 0.7972056 0.7972056 0.8014902 0.8014902 0.8155717 0.8155717 0.8408032 0.8408032 0.8408534 0.8408534 0.8563042 0.8563042 0.8563810 0.8563810 0.8810612 0.8810612 0.8811531 0.8811531 0.8843719 0.8843719 0.8968501 0.8968501 0.9021298 0.9021298 0.9029174 0.9029174 0.9042188 0.9042188 0.9127313 0.9127313 0.9202573 0.9202573 0.9229125 0.9229125 0.9404445 0.9404445 0.9583026 0.9583026 0.9673982 0.9673982 0.9675713 0.9675713 0.9676331 0.9676331 0.9677840 0.9677840 0.9732404 0.9732404 0.9734709 0.9734709 0.9739560 0.9739560 0.9744121 0.9744121 0.9852826 0.9852826 1.0017095 1.0017095 1.0031895 1.0031895 1.0045656 1.0045656 1.0059156 1.0059156 1.0064992 1.0064992 1.0159053 1.0159053 1.0160257 1.0160257 1.0173409 1.0173409 1.0182417 1.0182417 1.0221744 1.0221744 1.0223474 1.0223474 1.0225883 1.0225883 1.0226540 1.0226540 1.0277266 1.0277266 1.0307242 1.0307242 1.0324191 1.0324192 1.0401029 1.0401029 1.0473285 1.0473285 1.0535709 1.0535709 1.0563148 1.0563148 1.0564882 1.0564882 1.0772436 1.0772436 1.0779071 1.0779071 1.0921002 1.0921002 1.1004646 1.1004646 1.1098839 1.1098839 1.1155694 1.1155694 1.1228952 1.1228952 1.1257714 1.1257714 1.1420462 1.1420462 1.1461005 1.1461005 1.1462478 1.1462478 1.1488801 1.1488801 1.1496309 1.1496309 1.1523898 1.1523898 1.1598410 1.1598410 1.1717191 1.1717191 1.1722188 1.1722188 1.1742975 1.1742975 1.1747569 1.1747569 1.1757906 1.1757906 1.1768097 1.1768097 1.1768476 1.1768476 1.1777534 1.1777534 1.1787445 1.1787445 1.1789253 1.1789253 1.1806574 1.1806574 1.1890449 1.1890449 1.1893711 1.1893711 1.1900391 1.1900391 1.1927854 1.1927855 1.1931392 1.1931392 1.1934373 1.1934373 1.1938565 1.1938565 1.1948873 1.1948873 1.2014064 1.2014064 1.2083371 1.2083371 1.2134921 1.2134921 1.2163823 1.2163823 1.2440762 1.2440762 1.2449895 1.2449895 1.2768953 1.2768953 1.2790542 1.2790542 1.2817478 1.2817478 1.2853846 1.2853846 1.2873733 1.2873733 1.2956679 1.2956679 1.2985898 1.2985898 1.3107147 1.3107147 1.3244635 1.3244635 1.3273761 1.3273761 1.3351803 1.3351803 1.3384870 1.3384870 1.3408080 1.3408080 1.3417541 1.3417541 1.3446840 1.3446840 1.3592592 1.3592592 1.3603446 1.3603446 1.3905578 1.3905578 1.4082211 1.4082211 1.4082340 1.4082340 1.4083777 1.4083777 1.4083946 1.4083946 1.4222001 1.4222001 1.4222954 1.4222954 1.4401044 1.4401044 1.4426328 1.4426328 1.4603814 1.4603814 1.4656071 1.4656071 1.4665592 1.4665592 1.4699826 1.4699827 1.4713430 1.4713430 1.4721223 1.4721223 1.4825743 1.4825743 1.4877694 1.4877694 1.4938591 1.4938591 1.4948271 1.4948271 1.4968152 1.4968152 ******************************************************** ------- Sr2IrO4-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS011: AT.NR. -11 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS012: AT.NR. -12 POSITION = 0.75000 0.00000 0.12500 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043914.0399 1.0272 1.0271 1.0246 0.6741 1.2461 0.7312 1.2704 1.2705 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0233 -6.1980 5.8362 -3.1133 0.6517 -0.1396 13.9991 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1443 0.1999 0.1376 0.2288 4.3922 0.4118 0.0408 0.2579 QXX QXY QYY QZZ UP TO R :VZZ001: -2.28278 -0.00192 -2.29663 4.57941 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043914.0399 1.0272 1.0271 1.0246 0.6742 1.2461 0.7312 1.2703 1.2705 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0235 -6.1976 5.8362 -3.1133 0.6534 -0.1393 13.9991 -3.6779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1442 0.1996 0.1377 0.2287 4.3905 0.4118 0.0408 0.2580 QXX QXY QYY QZZ UP TO R :VZZ002: -2.28585 0.00197 -2.29376 4.57961 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9177 -1.9337 5.2495 -0.6200 0.0080 -0.5687 0.0014 -0.6680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0343 0.2991 0.1585 0.3000 0.1527 0.2866 0.0129 0.2894 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20275 3.28206 3.18497 -6.38772 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538063 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9177 -1.9334 5.2493 -0.6197 0.0079 -0.5725 0.0014 -0.6701 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0341 0.3030 0.1588 0.3006 0.1532 0.2873 0.0128 0.2884 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18512 3.31105 3.21223 -6.39735 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537832 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9177 -1.9337 5.2495 -0.6200 0.0080 -0.5662 0.0014 -0.6662 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.2986 0.1586 0.3003 0.1527 0.2866 0.0129 0.2890 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20517 -3.28099 3.18337 -6.38854 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538091 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 0.0321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.9177 -1.9334 5.2493 -0.6197 0.0079 -0.5724 0.0014 -0.6698 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0341 0.3032 0.1588 0.3006 0.1532 0.2870 0.0128 0.2882 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18714 -3.31063 3.21031 -6.39745 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568873 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6670 -0.7124 0.0656 -0.2876 0.0040 -0.8254 0.0010 -1.0842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0304 0.2267 3.7874 0.2656 0.0100 0.3587 0.0024 0.3704 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80962 0.07770 -3.80897 7.61860 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568961 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6671 -0.7121 0.0702 -0.2700 0.0041 -0.8236 0.0010 -1.0830 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0302 0.2256 3.7829 0.2656 0.0100 0.3594 0.0024 0.3710 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82909 0.04522 -3.83726 7.66635 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568865 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6671 -0.7123 0.0676 -0.2794 0.0041 -0.8239 0.0010 -1.0816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0302 0.2264 3.7854 0.2652 0.0100 0.3586 0.0024 0.3703 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80768 -0.04702 -3.80976 7.61745 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568964 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 0.0044 0.0044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6671 -0.7121 0.0701 -0.2709 0.0040 -0.8259 0.0010 -1.0847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0302 0.2253 3.7831 0.2655 0.0100 0.3593 0.0024 0.3710 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82857 -0.07864 -3.83714 7.66571 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697090 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6568 -0.8119 0.1073 -0.3233 0.0082 -1.2813 0.0023 -1.7689 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0377 0.2614 3.8438 0.2823 0.0299 0.4206 0.0075 0.3858 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13090 -8.36040 3.13040 -6.26130 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697095 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6568 -0.8119 0.1083 -0.3209 0.0082 -1.2807 0.0023 -1.7698 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0377 0.2615 3.8428 0.2822 0.0299 0.4206 0.0075 0.3856 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13069 -8.36087 3.13006 -6.26075 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.014110 :SUM : SUM OF EIGENVALUES = -766.008103583 :XSUM : SUM OF EIGENVALUES = -766.577572503 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1275828362 Phidc= 93.8338057258 Eimp-TrlogGimp= -42.9612627751 Tr(Sigma*G)/2-Phidc= -50.7062228896 = 17.5250588048 sum_i Sigma_oo(i)*n(i)/2= 43.3673164932 *n/2= 44.0869427137 :EORB -29.8147117547 ------- Sr2IrO4-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 23.939721582 0.000000000 0.000000000 23.939721582 :1S 001: 1S -5586.651362346 Ry :2S 001: 2S -975.842866887 Ry :2PP001: 2P* -934.623352938 Ry :2P 001: 2P -814.978676706 Ry :3S 001: 3S -227.562211497 Ry :3PP001: 3P* -209.124541239 Ry :3P 001: 3P -182.925103119 Ry :3DD001: 3D* -152.196873108 Ry :3D 001: 3D -146.536155485 Ry :4S 001: 4S -47.857682261 Ry :4PP001: 4P* -40.081491267 Ry :4P 001: 4P -33.885020335 Ry :4DD001: 4D* -21.153492947 Ry :4D 001: 4D -20.003339321 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 24.126449582 0.000000000 0.000000000 -24.126449582 :1S 002: 1S -5586.651376267 Ry :2S 002: 2S -975.842881702 Ry :2PP002: 2P* -934.623367561 Ry :2P 002: 2P -814.978691452 Ry :3S 002: 3S -227.562226683 Ry :3PP002: 3P* -209.124556456 Ry :3P 002: 3P -182.925118211 Ry :3DD002: 3D* -152.196888360 Ry :3D 002: 3D -146.536170720 Ry :4S 002: 4S -47.857692730 Ry :4PP002: 4P* -40.081501637 Ry :4P 002: 4P -33.885029906 Ry :4DD002: 4D* -21.153502295 Ry :4D 002: 4D -20.003348421 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 94.510056844 0.000000000 0.000000000 94.510056844 :1S 003: 1S -1169.832099411 Ry :2S 003: 2S -157.442736736 Ry :2PP003: 2P* -143.181003146 Ry :2P 003: 2P -138.152992839 Ry :3S 003: 3S -23.441583999 Ry :3PP003: 3P* -18.262805362 Ry :3P 003: 3P -17.492041884 Ry :3DD003: 3D* -8.405198427 Ry :3D 003: 3D -8.270704175 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 86.788450142 0.000000000 0.000000000 86.788450142 :1S 004: 1S -1169.831817667 Ry :2S 004: 2S -157.442439397 Ry :2PP004: 2P* -143.180707254 Ry :2P 004: 2P -138.152696662 Ry :3S 004: 3S -23.441284029 Ry :3PP004: 3P* -18.262505222 Ry :3P 004: 3P -17.491741572 Ry :3DD004: 3D* -8.404896966 Ry :3D 004: 3D -8.270402652 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 94.699933188 0.000000000 0.000000000 94.699933188 :1S 005: 1S -1169.832098549 Ry :2S 005: 2S -157.442735846 Ry :2PP005: 2P* -143.181002247 Ry :2P 005: 2P -138.152991942 Ry :3S 005: 3S -23.441583524 Ry :3PP005: 3P* -18.262804884 Ry :3P 005: 3P -17.492041418 Ry :3DD005: 3D* -8.405197934 Ry :3D 005: 3D -8.270703687 Ry 6.ATOM Sr6 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 86.674485011 0.000000000 0.000000000 86.674485011 :1S 006: 1S -1169.831814852 Ry :2S 006: 2S -157.442437247 Ry :2PP006: 2P* -143.180704984 Ry :2P 006: 2P -138.152694413 Ry :3S 006: 3S -23.441283157 Ry :3PP006: 3P* -18.262504340 Ry :3P 006: 3P -17.491740725 Ry :3DD006: 3D* -8.404896086 Ry :3D 006: 3D -8.270401784 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 265.762332542 0.000000000 0.000000000 265.762332542 :1S 007: 1S -36.591512171 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 266.586506356 0.000000000 0.000000000 266.586506356 :1S 008: 1S -36.591308055 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 265.786829097 0.000000000 0.000000000 265.786829097 :1S 009: 1S -36.591526606 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 266.571069465 0.000000000 0.000000000 266.571069465 :1S 010: 1S -36.591318092 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 254.643889235 -180.050411922 -180.061391501 -1.804101562 :1S 011: 1S -36.638237733 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 254.634549332 -180.055370839 -180.043203293 1.806126615 :1S 012: 1S -36.638237345 Ry ------- Sr2IrO4-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99982704 :CINT Core integral, Spin Up atom 4 27.99982704 :CINT Core integral, Spin Up atom 5 27.99982704 :CINT Core integral, Spin Up atom 6 27.99982704 :CINT Core integral, Spin Up atom 7 1.99999999 :CINT Core integral, Spin Up atom 8 1.99999999 :CINT Core integral, Spin Up atom 9 1.99999999 :CINT Core integral, Spin Up atom 10 1.99999999 :CINT Core integral, Spin Up atom 11 1.99999999 :CINT Core integral, Spin Up atom 12 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.715446 0.000000 5496469.112088 5504166.827534 :RTO002: 2 7697.708970 0.000000 5496469.116144 5504166.825113 :RTO003: 3 163.938001 0.000000 72195.838601 72359.776602 :RTO004: 4 163.918147 0.000000 72195.839381 72359.757528 :RTO005: 5 163.937789 0.000000 72195.838584 72359.776373 :RTO006: 6 163.917887 0.000000 72195.839312 72359.757198 :RTO007: 7 15.118801 0.000000 304.084544 319.203345 :RTO008: 8 15.117673 0.000000 304.084640 319.202313 :RTO009: 9 15.118717 0.000000 304.084552 319.203268 :RTO010: 10 15.117738 0.000000 304.084636 319.202374 :RTO011: 11 14.964630 0.000000 304.065512 319.030141 :RTO012: 12 14.964608 0.000000 304.065513 319.030121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 81.2853549 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2331387 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2331374 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376581 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378905 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376588 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5379183 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688730 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689605 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688655 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689638 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970901 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01110 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 81.2711809 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335509 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335497 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378834 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376580 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378881 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688782 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689619 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688720 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689555 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970879 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003598 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003347 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000141 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000066 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000257 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000162 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000047 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000097 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000117 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000120 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000121 :DIS : CHARGE DISTANCE ( 0.0003598 for atom 1 spin 1) 0.0000596 :BIG check (qbig,qrms,qtot) 0.120D-03 0.933D-04 0.596D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :WARNING: Number of PWs changed, you may want to restart broyden after iteratio n 49 6359 6356 :PLANE: INTERSTITIAL TOTAL 7.46190 DISTAN 5.374E-03 % :CHARG: CLM CHARGE /ATOM 70.45962 DISTAN 2.352E-04 % Step History 1 1.2500E-02 2.8661E-01 2.2207E-02 1.0000E+00 2 1.2500E-02 5.1560E-01 7.5940E-02 1.0000E+00 3 1.5470E-02 2.6020E+00 1.4146E-01 1.0000E+00 4 1.2545E-02 9.7169E-01 6.1259E-02 1.0000E+00 5 1.2500E-02 2.6203E+00 6.7519E-02 1.0000E+00 6 1.2500E-02 6.3449E-01 2.4033E-02 1.0000E+00 7 1.2500E-02 9.7930E-01 3.8685E-02 1.0000E+00 8 1.2571E-02 9.7930E-01 4.0932E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 41 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 7.620260E-05 9.106013E-05 -3.392834E-06 6.257347E+00 6.257426E+00 0.000000E+00 2 7.620260E-05 -9.106013E-05 -2.943394E-05 1.651343E+00 1.651416E+00 0.000000E+00 3 -5.357928E-05 0.000000E+00 1.261773E-04 5.611744E-02 5.610324E-02 0.000000E+00 4 5.324238E-07 6.838692E-06 5.860057E-05 2.734523E-02 2.731153E-02 0.000000E+00 5 5.324238E-07 -6.838692E-06 -7.591703E-06 6.040487E-03 6.036360E-03 0.000000E+00 6 -4.707749E-06 0.000000E+00 -2.814291E-05 1.222013E-04 1.198537E-04 0.000000E+00 7 -1.950022E-06 0.000000E+00 1.418169E-06 2.798121E-04 2.810746E-04 0.000000E+00 8 3.581309E-07 0.000000E+00 -2.404356E-05 1.404781E-03 1.400359E-03 0.000000E+00 :INFO : / 0.917D+03 0.821D+05 :INFO : Ratio Explained 1.770E-06 Expected diagonalization 4.9844E+00 2.5000E-04 :INFO : Singular value 6.257E+00 Weight 1.000E+00 Projections 3.292E-03 2.778E-04 :INFO : Singular value 1.651E+00 Weight 1.000E+00 Projections -1.150E-03 -1.776E-03 :INFO : Singular value 5.610E-02 Weight 1.000E+00 Projections 9.780E-04 -1.359E-03 :INFO : Singular value 2.731E-02 Weight 9.999E-01 Projections -8.119E-04 -2.176E-04 :INFO : Singular value 6.036E-03 Weight 9.983E-01 Projections 5.616E-04 -9.525E-04 :INFO : Singular value 1.400E-03 Weight 9.691E-01 Projections 4.463E-03 3.350E-03 :INFO : Singular value 2.811E-04 Weight 5.584E-01 Projections -4.526E-04 -4.107E-03 :INFO : Singular value 1.198E-04 Weight 1.868E-01 Projections 9.830E-04 1.029E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 36.48 7.494E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 49.03 2.455E+03 :INFOA : Angle MSEC to MSR1 Cauchy 0.97 :INFO : Bounds 0.158D-01 0.200D+00 0.147D+01 0.158D-01 :DIRM : MEMORY 8/8 RESCALE 3.47 RED 0.378 PRED 0.041 NEXT 0.102 COND 7.05E-01 :INFOA : Angle MSEC to MSR1 Full 8.47 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.452E-06 |PRATT|= 1.394E-03 ANGLE= 93.0 DEGREES :DIRQ : |MSR1|= 5.699E-06 |PRATT|= 1.988E-03 ANGLE= 83.5 DEGREES :DIR : |MSR1|= 6.204E-06 |PRATT|= 2.428E-03 ANGLE= 85.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.016 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 81.2711769 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2335505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2335494 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5376553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5378835 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5376582 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5378884 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.5688783 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.5689620 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.5688720 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.5689557 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6970880 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6970882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -392335.27461468 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.785 0.000 0.000 -6.785 partial forces :FOR002: 2.ATOM 6.855 0.000 0.000 6.855 partial forces :FOR003: 3.ATOM 2.844 0.000 0.000 2.844 partial forces :FOR004: 4.ATOM 2.533 0.000 0.000 2.533 partial forces :FOR005: 5.ATOM 2.832 0.000 0.000 2.832 partial forces :FOR006: 6.ATOM 2.548 0.000 0.000 2.548 partial forces :FOR007: 7.ATOM 83.181 0.000 0.000 -83.181 partial forces :FOR008: 8.ATOM 83.829 0.000 0.000 -83.829 partial forces :FOR009: 9.ATOM 83.208 0.000 0.000 -83.208 partial forces :FOR010: 10.ATOM 83.808 0.000 0.000 -83.808 partial forces :FOR011: 11.ATOM 84.666 59.866 59.863 0.829 partial forces :FOR012: 12.ATOM 84.657 59.857 59.860 -0.827 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.785 partial forces :FCA002: 2.ATOM 0.000 0.000 6.855 partial forces :FCA003: 3.ATOM 0.000 0.000 2.844 partial forces :FCA004: 4.ATOM 0.000 0.000 2.533 partial forces :FCA005: 5.ATOM 0.000 0.000 2.832 partial forces :FCA006: 6.ATOM 0.000 0.000 2.548 partial forces :FCA007: 7.ATOM 0.000 0.000 -83.181 partial forces :FCA008: 8.ATOM 0.000 0.000 -83.829 partial forces :FCA009: 9.ATOM 0.000 0.000 -83.208 partial forces :FCA010: 10.ATOM 0.000 0.000 -83.808 partial forces :FCA011: 11.ATOM 59.866 59.863 0.829 partial forces :FCA012: 12.ATOM 59.857 59.860 -0.827 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.784895762 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.854969282 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.844051792 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.532928850 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 2.831737351 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 2.548067394 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 -83.181278657 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -83.828536321 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 -83.207968187 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 -83.807542468 partial forces :FGL011: 11.ATOM 59.866444240 59.863048019 0.829059876 partial forces :FGL012: 12.ATOM 59.856985494 59.859827788 -0.826534379 partial forces