------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE139:139. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83969E-01 :EFG001: EFG = -0.60531 *10**21 V / m**2 V20 TOT/SRF= -0.52421 -0.09880 V22 TOT/SRF= 0.00347 0.00003 V22M TOT/SRF= -0.00264 -0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30613 -0.00264 0.00000 0.30702 0.00000 0.00000 -0.00264 0.29918 0.00000 0.00000 0.29829 0.00000 0.00000 0.00000 -0.60531 0.00000 0.00000 -0.60531 MAIN DIRECTIONS OF THE EFG 1.0000 0.3371 0.0000 -0.3371 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.6 :ETA001: ASYMM. ETA = 0.01442 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83968E-01 :EFG002: EFG = -0.60325 *10**21 V / m**2 V20 TOT/SRF= -0.52243 -0.09880 V22 TOT/SRF= 0.00541 0.00003 V22M TOT/SRF= 0.00094 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30704 0.00094 0.00000 0.30712 0.00000 0.00000 0.00094 0.29621 0.00000 0.00000 0.29613 0.00000 0.00000 0.00000 -0.60325 0.00000 0.00000 -0.60325 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0866 0.0000 0.0866 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 5.0 :ETA002: ASYMM. ETA = 0.01821 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25188E+00 :EFG003: EFG = 6.42209 *10**21 V / m**2 V20 TOT/SRF= -5.39366 -0.03089 V22 TOT/SRF= -0.01034 -0.00007 V22M TOT/SRF= -3.30804 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10369 -3.30804 0.00000 -0.19402 0.00000 0.00000 -3.30804 3.12438 0.00000 0.00000 6.42209 0.00000 0.00000 0.00000 -6.22807 0.00000 0.00000 -6.22807 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9969 0.0000 0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93958 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25159E+00 :EFG004: EFG = 6.38141 *10**21 V / m**2 V20 TOT/SRF= -5.37484 -0.03090 V22 TOT/SRF= 0.00561 0.00008 V22M TOT/SRF= -3.27824 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10878 -3.27824 0.00000 6.38141 0.00000 0.00000 -3.27824 3.09755 0.00000 0.00000 -0.17508 0.00000 0.00000 0.00000 -6.20633 0.00000 0.00000 -6.20633 MAIN DIRECTIONS OF THE EFG 1.0000 0.9983 0.0000 -0.9983 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94513 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25187E+00 :EFG005: EFG = 6.42206 *10**21 V / m**2 V20 TOT/SRF= -5.39402 -0.03090 V22 TOT/SRF= -0.00869 -0.00007 V22M TOT/SRF= 3.30781 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10555 3.30781 0.00000 -0.19358 0.00000 0.00000 3.30781 3.12293 0.00000 0.00000 6.42206 0.00000 0.00000 0.00000 -6.22848 0.00000 0.00000 -6.22848 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.93971 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25155E+00 :EFG006: EFG = 6.38078 *10**21 V / m**2 V20 TOT/SRF= -5.37528 -0.03090 V22 TOT/SRF= 0.00738 0.00008 V22M TOT/SRF= 3.27735 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11080 3.27735 0.00000 6.38078 0.00000 0.00000 3.27735 3.09604 0.00000 0.00000 -0.17393 0.00000 0.00000 0.00000 -6.20684 0.00000 0.00000 -6.20684 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94548 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69544E+00 :EFG007: EFG = 8.06257 *10**21 V / m**2 V20 TOT/SRF= 6.98239 0.56487 V22 TOT/SRF= 0.00928 -0.00001 V22M TOT/SRF= -0.05022 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02201 -0.05022 0.00000 -3.98022 0.00000 0.00000 -0.05022 -4.04056 0.00000 0.00000 -4.08235 0.00000 0.00000 0.00000 8.06257 0.00000 0.00000 8.06257 MAIN DIRECTIONS OF THE EFG 1.0000 0.8322 0.0000 -0.8322 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 39.8 :ETA007: ASYMM. ETA = 0.01267 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69522E+00 :EFG008: EFG = 8.01453 *10**21 V / m**2 V20 TOT/SRF= 6.94078 0.56446 V22 TOT/SRF= -0.00459 0.00007 V22M TOT/SRF= -0.07955 -0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01185 -0.07955 0.00000 -4.08694 0.00000 0.00000 -0.07955 -4.00267 0.00000 0.00000 -3.92758 0.00000 0.00000 0.00000 8.01453 0.00000 0.00000 8.01453 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9440 0.0000 0.9440 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.3 :ETA008: ASYMM. ETA = 0.01988 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69542E+00 :EFG009: EFG = 8.06190 *10**21 V / m**2 V20 TOT/SRF= 6.98181 0.56485 V22 TOT/SRF= 0.00929 -0.00002 V22M TOT/SRF= 0.07968 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02166 0.07968 0.00000 -3.95073 0.00000 0.00000 0.07968 -4.04024 0.00000 0.00000 -4.11117 0.00000 0.00000 0.00000 8.06190 0.00000 0.00000 8.06190 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8902 0.0000 0.8902 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.7 :ETA009: ASYMM. ETA = 0.01990 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69519E+00 :EFG010: EFG = 8.01366 *10**21 V / m**2 V20 TOT/SRF= 6.94003 0.56445 V22 TOT/SRF= -0.00341 0.00010 V22M TOT/SRF= 0.05198 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01024 0.05198 0.00000 -4.05892 0.00000 0.00000 0.05198 -4.00342 0.00000 0.00000 -3.95473 0.00000 0.00000 0.00000 8.01366 0.00000 0.00000 8.01366 MAIN DIRECTIONS OF THE EFG 1.0000 0.9366 0.0000 -0.9366 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.1 :ETA010: ASYMM. ETA = 0.01300 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54902E+00 :EFG011: EFG = 12.85437 *10**21 V / m**2 V20 TOT/SRF= -5.99777 -0.55160 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39145 0.95593 V21 TOT/SRF= 0.05715 0.00069 V21M TOT/SRF= -0.11985 -0.00160 3.46315 9.39145 0.05715 12.85437 0.00000 0.00000 9.39145 3.46248 -0.11985 0.00000 -5.91317 0.00000 0.05715 -0.11985 -6.92563 0.00000 0.00000 -6.94120 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0858 1.0000 -0.9995 0.0890 -0.0032 0.1748 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07997 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54901E+00 :EFG012: EFG = 12.85407 *10**21 V / m**2 V20 TOT/SRF= -5.99818 -0.55159 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39094 0.95592 V21 TOT/SRF= -0.05901 -0.00071 V21M TOT/SRF= 0.11733 0.00157 3.46340 9.39094 -0.05901 12.85407 0.00000 0.00000 9.39094 3.46270 0.11733 0.00000 -5.91255 0.00000 -0.05901 0.11733 -6.92610 0.00000 0.00000 -6.94152 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0855 1.0000 -0.9995 -0.0885 0.0029 -0.1739 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.08005 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.293399854 0.000000000 0.000000000 -20.293399854 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.345729792 0.000000000 0.000000000 20.345729792 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.357256792 0.000000000 0.000000000 57.357256792 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.886385266 0.000000000 0.000000000 66.886385266 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.329118927 0.000000000 0.000000000 57.329118927 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 67.145180266 0.000000000 0.000000000 67.145180266 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.404151879 0.000000000 0.000000000 364.404151879 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.835652640 0.000000000 0.000000000 362.835652640 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.410295000 0.000000000 0.000000000 364.410295000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.785821172 0.000000000 0.000000000 362.785821172 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.331279373 -209.531491283 209.535617266 1.899050503 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.323626407 -209.532247718 209.523569965 -1.949964747 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230696E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230696E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230709E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230709E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505302E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505302E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501911E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501911E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505286E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505286E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501869E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501869E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467763E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467763E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491390E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491390E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467676E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467676E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491808E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491808E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347628E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347628E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347626E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347626E-02 :DEN : DENSITY INTEGRAL = -154649.74955014 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65273 0.65273 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05617 -1.05615 :VZERO:v0,v0c,v0x 0.18805 0.65273 -0.46468 v5,v5c,v5x 0.18805 0.65273 -0.46468 :VZERY:v0,v0c,v0x -1.99231 -1.05617 -0.93614 v5,v5c,v5x -1.99229 -1.05615 -0.93614 :VZERX:v0,v0c,v0x -0.09592 0.50961 -0.60553 v5,v5c,v5x -0.09592 0.50961 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6555 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 159 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 146 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 148 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 175 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 171 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 202 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 200 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2721014 -6.2720996 -6.2720980 -6.2720978 -6.2717917 :EIG00006: -6.2717916 -6.2717909 -6.2717909 -3.6589057 -3.6589043 :EIG00011: -3.6589032 -3.6589027 -3.6588949 -3.6588931 -3.6588795 :EIG00016: -3.6588698 -3.6588531 -3.6588510 -3.6588365 -3.6588320 :EIG00021: -3.6588288 -3.6588276 -3.6588165 -3.6588139 -3.6571781 :EIG00026: -3.6571287 -3.6571161 -3.6570932 -3.6570925 -3.6570916 :EIG00031: -3.6570870 -3.6570708 -3.6511515 -3.6511477 -3.6511257 :EIG00036: -3.6511229 -3.6511063 -3.6511040 -3.6510792 -3.6510785 :EIG00041: -3.6502375 -3.6502335 -3.6502229 -3.6502214 -3.6502155 :EIG00046: -3.6502125 -3.6502078 -3.6502029 -3.6502005 -3.6501910 :EIG00051: -3.6501801 -3.6501783 -3.6501704 -3.6501673 -3.6501641 :EIG00056: -3.6501639 -3.6409926 -3.6409898 -3.6409803 -3.6409753 :EIG00061: -3.6409597 -3.6409587 -3.6409568 -3.6409428 -3.1012068 :EIG00066: -3.1012009 -3.1011802 -3.1011773 -3.1011676 -3.1011619 :EIG00071: -3.1011609 -3.1011584 -3.0997682 -3.0997591 -3.0997442 :EIG00076: -3.0997427 -3.0997418 -3.0997350 -3.0997238 -3.0997102 :EIG00081: -3.0897417 -3.0897225 -3.0897180 -3.0897151 -3.0896550 :EIG00086: -3.0896550 -3.0896415 -3.0896415 -1.9094925 -1.9091903 :EIG00091: -1.9086810 -1.9082170 -1.9053361 -1.9048851 -1.9044784 :EIG00096: -1.9043938 -1.9043131 -1.9042957 -1.9041842 -1.9039609 :EIG00101: -1.9032083 -1.9032054 -1.9032020 -1.9032009 -0.8799016 :EIG00106: -0.8790543 -0.8778724 -0.8770514 -0.8159449 -0.8159431 :EIG00111: -0.8158552 -0.8158521 -0.7858458 -0.7858134 -0.7857888 :EIG00116: -0.7857027 -0.7846801 -0.7846641 -0.7845770 -0.7845735 :EIG00121: -0.7255049 -0.7239867 -0.7192645 -0.7192509 -0.7191125 :EIG00126: -0.7178363 -0.7178353 -0.7108989 -0.7015729 -0.6987256 :EIG00131: -0.6987240 -0.6971932 -0.6971922 -0.6971725 -0.6955229 :EIG00136: -0.6949582 -0.6135572 -0.6135558 -0.6108018 -0.6107882 :EIG00141: -0.6059362 -0.6059115 -0.6003171 -0.6003072 -0.5956525 :EIG00146: -0.5956368 -0.5936987 -0.5936534 -0.5914899 -0.5914656 :EIG00151: -0.5900137 -0.5899553 -0.5873632 -0.5873550 -0.5852505 :EIG00156: -0.5851353 -0.5817633 -0.5813744 -0.5810717 -0.5791285 :EIG00161: -0.5756518 -0.5741354 -0.5716968 -0.5707868 -0.5707264 :EIG00166: -0.5704013 -0.5698762 -0.5688430 -0.5687212 -0.5680803 :EIG00171: -0.5678367 -0.5655681 -0.5649709 -0.5635733 -0.5634843 :EIG00176: -0.5622294 -0.5620915 -0.5618136 -0.5617860 -0.5610838 :EIG00181: -0.5489520 -0.5435901 -0.5433579 -0.5421104 -0.0298784 :EIG00186: -0.0298729 -0.0298521 -0.0298498 -0.0246983 -0.0246955 :EIG00191: -0.0246715 -0.0246579 0.0718947 0.0718963 0.0734133 :EIG00196: 0.0734276 0.1554390 0.1554517 0.1564522 0.1565001 :EIG00201: 0.1584353 0.1584753 0.1594617 0.1594694 0.1845477 :EIG00206: 0.1847834 0.1867276 0.1890659 0.1927603 0.1927616 :EIG00211: 0.1962726 0.1962734 0.2040691 0.2042846 0.2049217 :EIG00216: 0.2056616 0.2083175 0.2086744 0.2092485 0.2096864 :EIG00221: 0.2447869 0.2538507 0.2641050 0.2683834 0.2893736 :EIG00226: 0.2895152 0.2898573 0.2900446 0.2905730 0.2909692 :EIG00231: 0.2916094 0.2930164 0.3313870 0.3319003 0.3356489 :EIG00236: 0.3372504 0.3497473 0.3504424 0.3514828 0.3523793 :EIG00241: 0.3586977 0.3587273 0.3616449 0.3617963 0.3618047 :EIG00246: 0.3631272 0.3638070 0.3645105 0.3654358 0.3665987 :EIG00251: 0.3752876 0.3823593 0.3827751 0.3829596 0.3838593 :EIG00256: 0.3843389 0.3904382 0.3944054 0.3957058 0.3965786 :EIG00261: 0.3982915 0.3991703 0.4003568 0.4011004 0.4018984 :EIG00266: 0.4033662 0.4136316 0.4166173 0.4171199 0.4195691 :EIG00271: 0.4216589 0.4220051 0.4229981 0.4232472 0.4258791 :EIG00276: 0.4259436 0.4260103 0.4262503 0.4300166 0.4307062 :EIG00281: 0.4375761 0.4376162 0.4448282 0.4448483 0.5123276 :EIG00286: 0.5124025 0.5194755 0.5196326 0.5288700 0.5291621 :EIG00291: 0.5345617 0.5348097 0.5452726 0.5452753 0.5457884 :EIG00296: 0.5458194 0.6130422 0.6131043 0.6132727 0.6139785 :EIG00301: 0.6152215 0.6161121 0.6163856 0.6166220 0.6869250 :EIG00306: 0.6869329 0.6878351 0.6878614 0.7261563 0.7313902 :EIG00311: 0.7342528 0.7343999 0.7960506 0.8047356 0.8080899 :EIG00316: 0.8182075 0.8195230 0.8290689 0.8374102 0.8377052 :EIG00321: 0.8398123 0.8401050 0.8429115 0.8563731 0.8762397 :EIG00326: 0.8762774 0.8927990 0.8928715 0.9194943 0.9196051 :EIG00331: 0.9196903 0.9364215 0.9431362 0.9437058 0.9458443 :EIG00336: 0.9563427 0.9648342 0.9690669 0.9873301 0.9996743 :EIG00341: 0.9997534 0.9998241 1.0000710 1.0021918 1.0113495 :EIG00346: 1.0241279 1.0256923 1.0259125 1.0267757 1.0276930 :EIG00351: 1.0387092 1.0412218 1.0424802 1.0442034 1.0494712 :EIG00356: 1.0528472 1.0537108 1.0539669 1.0556541 1.0570900 :EIG00361: 1.0572970 1.0573395 1.0574080 1.0586431 1.0638830 :EIG00366: 1.0724399 1.0780634 1.0803817 1.0914837 1.0915741 :EIG00371: 1.1145344 1.1150318 1.1248367 1.1338392 1.1438153 :EIG00376: 1.1498795 1.1626063 1.1635596 1.1811633 1.1841562 :EIG00381: 1.1860282 1.1860478 1.1888373 1.1908435 1.1958487 :EIG00386: 1.1960690 1.2008275 1.2014787 1.2040957 1.2095008 :EIG00391: 1.2105091 1.2122380 1.2132764 1.2178445 1.2199172 :EIG00396: 1.2202078 1.2284182 1.2286683 1.2287458 1.2333754 :EIG00401: 1.2335976 1.2341969 1.2363617 1.2369443 1.2401883 :EIG00406: 1.2481759 1.2504359 1.2534220 1.2842887 1.2844345 :EIG00411: 1.3133098 1.3198230 1.3202370 1.3251431 1.3279106 :EIG00416: 1.3280680 1.3315932 1.3369086 1.3645910 1.3670238 :EIG00421: 1.3710407 1.3760255 1.3787766 1.3792354 1.3793240 :EIG00426: 1.4055690 1.4064598 1.4292635 1.4650459 1.4652912 :EIG00431: 1.4765511 1.4768051 1.4773509 1.4774479 1.4883955 :EIG00436: 1.4894227 1.4985723 1.5119503 1.5141746 1.5229991 :EIG00441: 1.5233308 1.5310747 1.5417939 1.5422752 1.5438425 :EIG00446: 1.5458333 1.5466604 1.5628287 1.5775805 1.5834945 :EIG00451: 1.5911537 1.5942254 1.6023141 1.6027419 1.6041260 :EIG00456: 1.6045726 1.6086742 1.6144966 1.6148388 1.6181791 :EIG00461: 1.6230881 1.6244723 1.6256875 1.6257938 1.6406826 :EIG00466: 1.6430904 1.6598779 1.6638202 1.6740896 1.6862021 :EIG00471: 1.6960074 1.6983847 1.7067881 1.7162973 1.7209783 :EIG00476: 1.7215569 1.7223314 1.7298127 1.7306436 1.7512931 :EIG00481: 1.7597843 1.7642739 1.7700268 1.8000446 1.8145227 :EIG00486: 1.8177587 1.8356487 1.8357392 1.8420167 1.8422342 :EIG00491: 1.8622660 1.8624545 1.8734170 1.8755047 1.8895621 :EIG00496: 1.9007418 1.9007852 1.9106112 1.9152681 1.9204235 :EIG00501: 1.9365798 1.9471856 1.9521674 1.9554537 1.9579447 :EIG00506: 1.9602860 1.9622736 1.9670187 1.9751597 1.9768652 :EIG00511: 1.9769646 2.0042202 2.0173616 2.0231508 2.0246485 :EIG00516: 2.0284320 2.0358597 2.0368283 2.0369154 2.0473643 :EIG00521: 2.0562662 2.0567717 2.0573041 2.0643940 2.0669486 :EIG00526: 2.0696372 2.0722416 2.0724858 2.0786965 2.0805261 :EIG00531: 2.0815069 2.0828606 2.0861009 2.0863396 2.0873925 :EIG00536: 2.0898832 2.0968659 2.0970541 2.1090923 2.1144178 :EIG00541: 2.1200068 2.1288512 2.1349898 2.1373690 2.1386818 :EIG00546: 2.1392849 2.1412105 2.1451113 2.1463419 2.1516119 :EIG00551: 2.1528864 2.1536413 2.1566925 2.1593858 2.1616803 :EIG00556: 2.1620836 2.1634725 2.1689079 2.1693268 2.1698209 :EIG00561: 2.1715499 2.1746238 2.1816150 2.1833672 2.1934612 :EIG00566: 2.1983932 2.1984365 2.2169325 2.2197602 2.2214896 :EIG00571: 2.2308875 2.2412462 2.2482785 2.2493983 2.2892148 :EIG00576: 2.2933911 2.2985930 2.3011309 2.3028339 2.3079109 :EIG00581: 2.3123349 2.3141515 2.3164974 2.3198968 2.3238502 :EIG00586: 2.3263509 2.3443316 2.3468927 2.3549933 2.3583050 :EIG00591: 2.3590367 2.3599192 2.3632899 2.3635080 2.3643146 :EIG00596: 2.3725956 2.3759693 2.3763808 2.3798135 2.3881281 :EIG00601: 2.3906828 2.3953217 2.4036901 2.4049586 2.4084797 :EIG00606: 2.4089489 2.4094803 2.4109246 2.4114649 2.4194842 :EIG00611: 2.4261964 2.4264719 2.4359696 2.4364869 2.4398443 :EIG00616: 2.4400981 2.4420428 2.4424380 2.4483951 2.4507574 :EIG00621: 2.4528556 2.4571038 2.4607034 2.4618148 2.4647673 :EIG00626: 2.4661865 2.4693214 2.4700035 2.4863412 2.4915418 :EIG00631: 2.4936428 2.4950380 2.4980245 2.5009630 2.5183988 :EIG00636: 2.5229061 2.5264628 2.5272370 2.5304473 2.5335973 :EIG00641: 2.5359981 2.5429877 2.5447331 2.5454513 2.5499045 :EIG00646: 2.5526193 2.5588155 2.5594677 2.5612773 2.5630930 :EIG00651: 2.5678955 2.5696889 2.5802065 2.5836042 2.5863848 :EIG00656: 2.5909932 2.6051952 2.6055822 2.6061386 2.6140924 :EIG00661: 2.6185750 2.6249420 2.6377819 2.6386240 2.6473656 :EIG00666: 2.6544164 2.6556778 2.6564564 2.6586193 2.6627973 :EIG00671: 2.6745877 2.6751568 2.6752147 2.6824754 2.6853731 :EIG00676: 2.6869743 2.6875711 2.6889558 2.7176560 2.7228914 :EIG00681: 2.7252603 2.7257409 2.7315547 2.7344851 2.7356277 :EIG00686: 2.7509820 2.7553438 2.7572009 2.7595377 2.7627148 :EIG00691: 2.7661708 2.7663007 2.7665213 2.7671508 2.7686888 :EIG00696: 2.7721728 2.7774346 2.7777778 2.7914380 2.7950793 :EIG00701: 2.7967899 2.8019843 2.8071624 2.8104092 2.8157517 :EIG00706: 2.8168310 2.8196280 2.8301417 2.8309202 2.8313277 :EIG00711: 2.8339492 2.8374046 2.8401886 2.8419941 2.8434722 :EIG00716: 2.8442125 2.8481838 2.8489326 2.8502959 2.8575288 :EIG00721: 2.8603814 2.8618051 2.8703853 2.8789162 2.8874709 :EIG00726: 2.8953361 2.8986149 2.8998469 2.9091440 2.9095977 :EIG00731: 2.9170222 2.9173420 2.9177842 2.9202390 2.9244663 :EIG00736: 2.9247293 2.9279110 2.9350114 2.9439094 2.9506665 :EIG00741: 2.9519617 2.9531709 2.9534948 2.9593139 2.9643452 :EIG00746: 2.9724566 2.9772624 2.9793382 2.9902815 2.9951477 :EIG00751: 3.0067583 3.0223544 3.0271857 3.0284924 3.0307063 :EIG00756: 3.0342669 3.0355980 3.0375049 3.0450945 3.0481593 :EIG00761: 3.0499892 3.0524440 3.0558272 3.0582876 3.0626410 :EIG00766: 3.0711277 3.0720793 3.0815909 3.0826271 3.0856309 :EIG00771: 3.0921699 3.0940184 3.0980934 3.1059625 3.1083067 :EIG00776: 3.1160269 3.1169624 3.1185002 3.1225256 3.1242043 :EIG00781: 3.1252457 3.1321119 3.1329089 3.1413642 3.1447613 :EIG00786: 3.1476668 3.1493794 3.1504154 3.1568398 3.1628380 :EIG00791: 3.1640057 3.1666700 3.1677676 3.1717264 3.1722949 :EIG00796: 3.1738724 3.1760611 3.1824758 3.1856027 3.1868151 :EIG00801: 3.1894971 3.1939765 3.1950923 3.2038459 3.2055327 :EIG00806: 3.2056295 3.2193476 3.2239124 3.2262837 3.2288204 :EIG00811: 3.2307634 3.2376418 3.2433927 3.2443302 3.2455835 :EIG00816: 3.2516419 3.2528577 3.2571385 3.2588826 3.2761152 :EIG00821: 3.2782972 3.2839743 3.2912881 3.2951020 3.2982862 :EIG00826: 3.3054023 3.3128613 3.3171005 3.3300481 3.3569158 :EIG00831: 3.3658685 3.3716569 3.3738769 3.3787733 3.3799097 :EIG00836: 3.3841310 3.3875378 3.3878708 3.3882311 3.3974277 :EIG00841: 3.4015892 3.4025074 3.4110574 3.4123844 3.4145800 :EIG00846: 3.4206248 3.4317854 3.4337227 3.4355459 3.4355468 :EIG00851: 3.4454732 3.4479063 3.4494522 3.4506850 3.4563137 :EIG00856: 3.4586537 3.4588095 3.4643685 3.4668019 3.4694327 :EIG00861: 3.4719253 3.4769483 3.4806971 3.4890124 3.4955741 :EIG00866: 3.4977102 3.5012397 3.5021751 3.5031420 3.5068735 :EIG00871: 3.5083546 3.5083588 3.5135924 3.5155420 3.5206909 :EIG00876: 3.5229655 3.5234513 3.5241355 3.5260860 3.5408035 :EIG00881: 3.5473219 3.5498244 3.5523236 3.5584306 3.5587760 :EIG00886: 3.5622713 3.5663650 3.5677954 3.5759852 3.5764813 :EIG00891: 3.5782910 3.5816011 3.5864984 3.5929412 3.5934206 :EIG00896: 3.6017896 3.6024597 3.6033565 3.6070001 3.6099818 :EIG00901: 3.6100521 3.6132269 3.6136643 3.6140218 3.6205036 :EIG00906: 3.6214244 3.6247297 3.6251370 3.6269877 3.6313712 :EIG00911: 3.6350263 3.6395425 3.6439444 3.6474133 3.6511709 :EIG00916: 3.6532309 3.6590290 3.6625970 3.6688388 3.6695192 :EIG00921: 3.6907346 3.6937115 3.6986307 3.7054952 3.7087815 :EIG00926: 3.7105938 3.7130563 3.7140088 3.7168833 3.7176480 :EIG00931: 3.7235012 3.7266309 3.7326419 3.7343042 3.7433010 :EIG00936: 3.7514171 3.7517727 3.7543142 3.7611241 3.7611935 :EIG00941: 3.7632604 3.7660815 3.7670758 3.7698151 3.7760083 :EIG00946: 3.7779217 3.7797002 3.7809183 3.7884134 3.7905447 :EIG00951: 3.7970347 3.7980835 3.8015808 3.8043158 3.8063997 :EIG00956: 3.8065094 3.8072998 3.8199689 3.8203109 3.8205030 :EIG00961: 3.8232073 3.8238202 3.8278015 3.8303905 3.8415338 :EIG00966: 3.8420835 3.8433429 3.8483894 3.8505673 3.8543038 :EIG00971: 3.8559591 3.8574992 3.8624270 3.8631321 3.8694544 :EIG00976: 3.8706764 3.8737533 3.8740901 3.8784317 3.8798010 :EIG00981: 3.8839738 3.8863343 3.8897655 3.8927552 3.8932098 :EIG00986: 3.8976549 3.9059203 3.9119249 3.9136898 3.9157464 :EIG00991: 3.9162157 3.9173403 3.9199778 3.9209637 3.9232207 :EIG00996: 3.9233155 3.9346261 3.9364525 3.9400083 3.9400233 :EIG01001: 3.9401396 3.9473028 3.9501336 3.9544277 3.9572264 :EIG01006: 3.9640614 3.9665527 3.9674810 3.9732119 3.9742362 :EIG01011: 3.9764864 3.9785363 3.9810943 3.9815176 3.9824473 :EIG01016: 3.9924631 3.9943751 3.9982527 3.9992078 4.0174561 :EIG01021: 4.0186800 4.0191960 4.0219581 4.0236053 4.0264586 :EIG01026: 4.0292844 4.0339593 4.0362957 4.0458418 4.0500768 :EIG01031: 4.0511362 4.0521149 4.0579205 4.0624238 4.0631336 :EIG01036: 4.0675011 4.0743358 4.0748401 4.0821516 4.0843746 :EIG01041: 4.0863801 4.0875179 4.0878449 4.0911732 4.0946095 :EIG01046: 4.1040415 4.1075202 4.1097270 4.1106081 4.1106269 :EIG01051: 4.1177761 4.1254357 4.1288163 4.1345802 4.1443148 :EIG01056: 4.1461974 4.1493555 4.1547733 4.1594073 4.1656104 :EIG01061: 4.1704435 4.1746582 4.1802728 4.1820811 4.1839718 :EIG01066: 4.1900059 4.1920425 4.1954129 4.1978313 4.1986009 :EIG01071: 4.2051275 4.2095281 4.2141712 4.2159604 4.2200874 :EIG01076: 4.2207079 4.2212409 4.2379849 4.2496271 4.2499584 :EIG01081: 4.2590068 4.2646631 4.2660302 4.2702534 4.2728443 :EIG01086: 4.2765035 4.2771001 4.2808874 4.2854934 4.2885039 :EIG01091: 4.2905880 4.2944739 4.2982012 4.2985015 4.3020983 :EIG01096: 4.3033779 4.3051477 4.3201852 4.3251391 4.3302275 :EIG01101: 4.3303990 4.3354198 4.3404740 4.3424973 4.3453828 :EIG01106: 4.3459910 4.3521584 4.3627018 4.3663553 4.3667499 :EIG01111: 4.3680890 4.3718790 4.3758112 4.3811953 4.3829549 :EIG01116: 4.3896495 4.3974137 4.3974391 4.4002475 4.4018851 :EIG01121: 4.4040462 4.4056831 4.4085223 4.4160197 4.4206924 :EIG01126: 4.4253233 4.4270003 4.4276164 4.4287356 4.4302152 :EIG01131: 4.4345202 4.4352296 4.4412747 4.4435364 4.4450826 :EIG01136: 4.4505954 4.4509620 4.4510038 4.4530671 4.4609485 :EIG01141: 4.4630900 4.4647543 4.4653975 4.4668298 4.4713916 :EIG01146: 4.4723345 4.4741261 4.4795166 4.4885364 4.4929585 :EIG01151: 4.4947976 4.4960103 4.5011758 4.5018125 4.5057998 :EIG01156: 4.5063193 4.5149845 4.5162728 4.5195801 4.5213427 :EIG01161: 4.5225164 4.5389652 4.5394160 4.5408292 4.5444881 :EIG01166: 4.5479111 4.5531331 4.5583707 4.5598161 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.265648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.057714.0457 1.0351 1.0352 1.0326 0.6818 1.2623 0.7047 1.2900 1.2902 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: 2.0253 -6.1669 5.8353 -3.0936 0.3356 -0.2596 14.0003 -3.6507 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: 0.1455 0.2175 0.1470 0.2484 4.7221 0.4440 0.0454 0.2759 QXX QXY QYY QZZ UP TO R :VZZ001: 0.09777 -0.00199 0.09091 -0.18867 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.265650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.057714.0457 1.0351 1.0352 1.0326 0.6818 1.2623 0.7047 1.2900 1.2902 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: 2.0253 -6.1670 5.8353 -3.0936 0.3353 -0.2598 14.0003 -3.6508 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: 0.1455 0.2175 0.1470 0.2484 4.7224 0.4440 0.0454 0.2757 QXX QXY QYY QZZ UP TO R :VZZ002: 0.09826 0.00136 0.08898 -0.18724 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504389 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9135 -1.8997 5.2132 -0.5881 0.0114 -0.3766 0.0017 -0.4942 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: 0.0324 0.3255 0.1677 0.3196 0.1494 0.3058 0.0123 0.3048 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09415 -3.28652 3.11383 -6.20798 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504161 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9138 -1.8998 5.2137 -0.5884 0.0111 -0.3847 0.0017 -0.4940 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 0.3204 0.1672 0.3205 0.1492 0.3079 0.0123 0.3050 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09724 -3.25765 3.08718 -6.18441 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504374 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9135 -1.8997 5.2131 -0.5881 0.0114 -0.3764 0.0017 -0.4960 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: 0.0324 0.3250 0.1677 0.3195 0.1494 0.3058 0.0123 0.3047 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09610 3.28614 3.11290 -6.20899 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504197 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9138 -1.8999 5.2137 -0.5884 0.0111 -0.3850 0.0017 -0.4955 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 0.3205 0.1672 0.3208 0.1492 0.3082 0.0124 0.3048 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09949 3.25656 3.08555 -6.18504 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481630 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7909 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1387 -0.1529 0.0027 -1.1838 0.0007 -1.5797 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: 0.0329 0.2436 3.6522 0.2879 0.0110 0.4085 0.0026 0.4201 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67834 -0.04899 -3.69365 7.37199 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481546 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6399 -0.6874 0.1393 -0.1523 0.0027 -1.1870 0.0007 -1.5786 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0329 0.2400 3.6515 0.2838 0.0110 0.4077 0.0026 0.4199 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66384 -0.07848 -3.65780 7.32164 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481656 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7909 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6398 -0.6872 0.1374 -0.1543 0.0027 -1.1847 0.0007 -1.5807 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: 0.0330 0.2438 3.6536 0.2877 0.0110 0.4084 0.0026 0.4199 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67785 0.07882 -3.69262 7.37047 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481592 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6874 0.1383 -0.1533 0.0027 -1.1866 0.0007 -1.5779 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: 0.0329 0.2407 3.6525 0.2841 0.0110 0.4080 0.0026 0.4198 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66147 0.05110 -3.65841 7.31989 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611710 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2998 1.2998 1.3868 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6319 -0.7970 0.2038 -0.1763 0.0074 -1.3930 0.0018 -2.1455 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: 0.0352 0.2735 3.6920 0.2919 0.0287 0.4464 0.0074 0.4095 QXX QXY QYY QZZ UP TO R :VZZ011: 3.11670 8.33992 3.11601 -6.23270 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611712 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.2998 1.2998 1.3868 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6319 -0.7970 0.2031 -0.1769 0.0074 -1.3933 0.0018 -2.1455 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: 0.0352 0.2730 3.6927 0.2919 0.0288 0.4464 0.0074 0.4095 QXX QXY QYY QZZ UP TO R :VZZ012: 3.11692 8.33946 3.11619 -6.23311 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.035008 :SUM : SUM OF EIGENVALUES = -751.157167199 :XSUM : SUM OF EIGENVALUES = -751.673968525 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3411361587 Phidc= 94.073687888 Eimp-TrlogGimp= -43.1652139146 Tr(Sigma*G)/2-Phidc= -50.7325517293 = 17.5632270949 sum_i Sigma_oo(i)*n(i)/2= 43.5807276163 *n/2= 44.2959127087 :EORB -29.8301928283 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.046512272 0.000000000 0.000000000 16.046512272 :1S 001: 1S -5586.623319189 Ry :2S 001: 2S -975.815148382 Ry :2PP001: 2P* -934.595565770 Ry :2P 001: 2P -814.950934616 Ry :3S 001: 3S -227.534909438 Ry :3PP001: 3P* -209.097213698 Ry :3P 001: 3P -182.897805211 Ry :3DD001: 3D* -152.169522643 Ry :3D 001: 3D -146.508817168 Ry :4S 001: 4S -47.830471816 Ry :4PP001: 4P* -40.054278219 Ry :4P 001: 4P -33.857803573 Ry :4DD001: 4D* -21.126283255 Ry :4D 001: 4D -19.976131886 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.040003793 0.000000000 0.000000000 -16.040003793 :1S 002: 1S -5586.623349483 Ry :2S 002: 2S -975.815179363 Ry :2PP002: 2P* -934.595596587 Ry :2P 002: 2P -814.950965535 Ry :3S 002: 3S -227.534940008 Ry :3PP002: 3P* -209.097244407 Ry :3P 002: 3P -182.897835580 Ry :3DD002: 3D* -152.169553468 Ry :3D 002: 3D -146.508847926 Ry :4S 002: 4S -47.830492779 Ry :4PP002: 4P* -40.054298998 Ry :4P 002: 4P -33.857822800 Ry :4DD002: 4D* -21.126302053 Ry :4D 002: 4D -19.976150201 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.849494393 0.000000000 0.000000000 -61.849494393 :1S 003: 1S -1169.797916639 Ry :2S 003: 2S -157.408635789 Ry :2PP003: 2P* -143.146876333 Ry :2P 003: 2P -138.118868347 Ry :3S 003: 3S -23.407653428 Ry :3PP003: 3P* -18.228875092 Ry :3P 003: 3P -17.458117705 Ry :3DD003: 3D* -8.371275064 Ry :3D 003: 3D -8.236783193 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.612995592 0.000000000 0.000000000 -71.612995592 :1S 004: 1S -1169.798171672 Ry :2S 004: 2S -157.408908068 Ry :2PP004: 2P* -143.147147053 Ry :2P 004: 2P -138.119139379 Ry :3S 004: 3S -23.407929006 Ry :3PP004: 3P* -18.229150879 Ry :3P 004: 3P -17.458393718 Ry :3DD004: 3D* -8.371552387 Ry :3D 004: 3D -8.237060598 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.813954246 0.000000000 0.000000000 -61.813954246 :1S 005: 1S -1169.797902149 Ry :2S 005: 2S -157.408622754 Ry :2PP005: 2P* -143.146863080 Ry :2P 005: 2P -138.118855132 Ry :3S 005: 3S -23.407642793 Ry :3PP005: 3P* -18.228864463 Ry :3P 005: 3P -17.458107164 Ry :3DD005: 3D* -8.371264544 Ry :3D 005: 3D -8.236772704 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.825364763 0.000000000 0.000000000 -71.825364763 :1S 006: 1S -1169.798270483 Ry :2S 006: 2S -157.409001853 Ry :2PP006: 2P* -143.147241655 Ry :2P 006: 2P -138.119233841 Ry :3S 006: 3S -23.408014110 Ry :3PP006: 3P* -18.229236018 Ry :3P 006: 3P -17.458478590 Ry :3DD006: 3D* -8.371637366 Ry :3D 006: 3D -8.237145481 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.217870835 0.000000000 0.000000000 -274.217870835 :1S 007: 1S -36.558572425 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.443052120 0.000000000 0.000000000 -273.443052120 :1S 008: 1S -36.558771559 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.218214104 0.000000000 0.000000000 -274.218214104 :1S 009: 1S -36.558608829 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.433725374 0.000000000 0.000000000 -273.433725374 :1S 010: 1S -36.558810270 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.539912472 153.820898479 -153.821183945 -1.337190750 :1S 011: 1S -36.613639022 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.551423991 153.830096108 -153.828172090 1.347992294 :1S 012: 1S -36.613639023 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7701.979383 0.000000 5496468.682984 5504170.662367 :RTO002: 2 7702.009979 0.000000 5496468.692276 5504170.702255 :RTO003: 3 163.909045 0.000000 72195.828028 72359.737072 :RTO004: 4 163.932359 0.000000 72195.827118 72359.759477 :RTO005: 5 163.908377 0.000000 72195.827870 72359.736247 :RTO006: 6 163.933093 0.000000 72195.827635 72359.760727 :RTO007: 7 15.099824 0.000000 304.081842 319.181667 :RTO008: 8 15.100747 0.000000 304.081756 319.182504 :RTO009: 9 15.099811 0.000000 304.081854 319.181666 :RTO010: 10 15.100891 0.000000 304.081762 319.182653 :RTO011: 11 14.906569 0.000000 304.063097 318.969667 :RTO012: 12 14.906660 0.000000 304.063091 318.969751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3493032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2656340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2656362 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041933 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039655 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041778 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040011 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816297 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815456 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816560 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815919 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6117104 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.03280 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3426209 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628437 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628466 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041751 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039620 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041958 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039114 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816446 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815874 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816356 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815786 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114903 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020724 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020954 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000264 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000053 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000172 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000912 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000396 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000640 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000168 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000133 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002556 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002522 :DIS : CHARGE DISTANCE ( 0.0020954 for atom 2 spin 1) 0.0003898 :BIG check (qbig,qrms,qtot) 0.698D-03 0.566D-03 0.390D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.870899802907656E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89366 DISTAN 0.417D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.100D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3419679 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2629135 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2629164 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041756 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039621 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041954 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039137 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816443 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815864 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816362 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815789 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114958 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114971 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.59196649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.247 0.000 0.000 -4.247 partial forces :FOR002: 2.ATOM 4.306 0.000 0.000 4.306 partial forces :FOR003: 3.ATOM 4.492 0.000 0.000 -4.492 partial forces :FOR004: 4.ATOM 4.727 0.000 0.000 -4.727 partial forces :FOR005: 5.ATOM 4.485 0.000 0.000 -4.485 partial forces :FOR006: 6.ATOM 4.680 0.000 0.000 -4.680 partial forces :FOR007: 7.ATOM 90.186 0.000 0.000 90.186 partial forces :FOR008: 8.ATOM 89.393 0.000 0.000 89.393 partial forces :FOR009: 9.ATOM 90.192 0.000 0.000 90.192 partial forces :FOR010: 10.ATOM 89.352 0.000 0.000 89.352 partial forces :FOR011: 11.ATOM 78.791 -55.711 55.714 0.562 partial forces :FOR012: 12.ATOM 78.772 -55.702 55.695 -0.602 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.247 partial forces :FCA002: 2.ATOM 0.000 0.000 4.306 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.492 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.727 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.485 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.680 partial forces :FCA007: 7.ATOM 0.000 0.000 90.186 partial forces :FCA008: 8.ATOM 0.000 0.000 89.393 partial forces :FCA009: 9.ATOM 0.000 0.000 90.192 partial forces :FCA010: 10.ATOM 0.000 0.000 89.352 partial forces :FCA011: 11.ATOM -55.711 55.714 0.562 partial forces :FCA012: 12.ATOM -55.702 55.695 -0.602 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.246887582 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.305725999 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.492237601 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.726610326 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.484835319 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.680184497 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.186281044 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.392600520 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.192080896 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.352095798 partial forces :FGL011: 11.ATOM -55.710592804 55.714433321 0.561859753 partial forces :FGL012: 12.ATOM -55.702151610 55.695397875 -0.601972453 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE140:140. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83938E-01 :EFG001: EFG = -0.59816 *10**21 V / m**2 V20 TOT/SRF= -0.51803 -0.09876 V22 TOT/SRF= 0.00347 0.00003 V22M TOT/SRF= -0.00263 -0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30255 -0.00263 0.00000 0.30343 0.00000 0.00000 -0.00263 0.29561 0.00000 0.00000 0.29473 0.00000 0.00000 0.00000 -0.59816 0.00000 0.00000 -0.59816 MAIN DIRECTIONS OF THE EFG 1.0000 0.3355 0.0000 -0.3355 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.5 :ETA001: ASYMM. ETA = 0.01455 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83938E-01 :EFG002: EFG = -0.59612 *10**21 V / m**2 V20 TOT/SRF= -0.51626 -0.09876 V22 TOT/SRF= 0.00539 0.00003 V22M TOT/SRF= 0.00095 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30345 0.00095 0.00000 0.30354 0.00000 0.00000 0.00095 0.29267 0.00000 0.00000 0.29259 0.00000 0.00000 0.00000 -0.59612 0.00000 0.00000 -0.59612 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0879 0.0000 0.0879 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 5.0 :ETA002: ASYMM. ETA = 0.01837 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25187E+00 :EFG003: EFG = 6.42207 *10**21 V / m**2 V20 TOT/SRF= -5.39371 -0.03089 V22 TOT/SRF= -0.01033 -0.00007 V22M TOT/SRF= -3.30800 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10372 -3.30800 0.00000 -0.19396 0.00000 0.00000 -3.30800 3.12439 0.00000 0.00000 6.42207 0.00000 0.00000 0.00000 -6.22811 0.00000 0.00000 -6.22811 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9969 0.0000 0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93960 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25158E+00 :EFG004: EFG = 6.38140 *10**21 V / m**2 V20 TOT/SRF= -5.37485 -0.03090 V22 TOT/SRF= 0.00560 0.00008 V22M TOT/SRF= -3.27823 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10877 -3.27823 0.00000 6.38140 0.00000 0.00000 -3.27823 3.09757 0.00000 0.00000 -0.17506 0.00000 0.00000 0.00000 -6.20634 0.00000 0.00000 -6.20634 MAIN DIRECTIONS OF THE EFG 1.0000 0.9983 0.0000 -0.9983 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94513 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25186E+00 :EFG005: EFG = 6.42205 *10**21 V / m**2 V20 TOT/SRF= -5.39408 -0.03090 V22 TOT/SRF= -0.00868 -0.00007 V22M TOT/SRF= 3.30777 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10559 3.30777 0.00000 -0.19351 0.00000 0.00000 3.30777 3.12295 0.00000 0.00000 6.42205 0.00000 0.00000 0.00000 -6.22854 0.00000 0.00000 -6.22854 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.93974 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25154E+00 :EFG006: EFG = 6.38076 *10**21 V / m**2 V20 TOT/SRF= -5.37529 -0.03091 V22 TOT/SRF= 0.00737 0.00008 V22M TOT/SRF= 3.27733 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11080 3.27733 0.00000 6.38076 0.00000 0.00000 3.27733 3.09605 0.00000 0.00000 -0.17391 0.00000 0.00000 0.00000 -6.20685 0.00000 0.00000 -6.20685 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94549 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69542E+00 :EFG007: EFG = 8.06250 *10**21 V / m**2 V20 TOT/SRF= 6.98233 0.56485 V22 TOT/SRF= 0.00923 -0.00001 V22M TOT/SRF= -0.05020 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02202 -0.05020 0.00000 -3.98021 0.00000 0.00000 -0.05020 -4.04048 0.00000 0.00000 -4.08229 0.00000 0.00000 0.00000 8.06250 0.00000 0.00000 8.06250 MAIN DIRECTIONS OF THE EFG 1.0000 0.8329 0.0000 -0.8329 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 39.8 :ETA007: ASYMM. ETA = 0.01266 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69520E+00 :EFG008: EFG = 8.01440 *10**21 V / m**2 V20 TOT/SRF= 6.94067 0.56444 V22 TOT/SRF= -0.00455 0.00007 V22M TOT/SRF= -0.07953 -0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01175 -0.07953 0.00000 -4.08686 0.00000 0.00000 -0.07953 -4.00265 0.00000 0.00000 -3.92754 0.00000 0.00000 0.00000 8.01440 0.00000 0.00000 8.01440 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9445 0.0000 0.9445 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.4 :ETA008: ASYMM. ETA = 0.01988 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69540E+00 :EFG009: EFG = 8.06181 *10**21 V / m**2 V20 TOT/SRF= 6.98173 0.56483 V22 TOT/SRF= 0.00924 -0.00002 V22M TOT/SRF= 0.07967 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02166 0.07967 0.00000 -3.95070 0.00000 0.00000 0.07967 -4.04014 0.00000 0.00000 -4.11111 0.00000 0.00000 0.00000 8.06181 0.00000 0.00000 8.06181 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8907 0.0000 0.8907 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.7 :ETA009: ASYMM. ETA = 0.01990 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69518E+00 :EFG010: EFG = 8.01351 *10**21 V / m**2 V20 TOT/SRF= 6.93990 0.56443 V22 TOT/SRF= -0.00336 0.00010 V22M TOT/SRF= 0.05197 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01011 0.05197 0.00000 -4.05883 0.00000 0.00000 0.05197 -4.00340 0.00000 0.00000 -3.95467 0.00000 0.00000 0.00000 8.01351 0.00000 0.00000 8.01351 MAIN DIRECTIONS OF THE EFG 1.0000 0.9375 0.0000 -0.9375 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.2 :ETA010: ASYMM. ETA = 0.01300 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54903E+00 :EFG011: EFG = 12.85436 *10**21 V / m**2 V20 TOT/SRF= -5.99784 -0.55156 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39141 0.95589 V21 TOT/SRF= 0.05719 0.00069 V21M TOT/SRF= -0.11974 -0.00160 3.46319 9.39141 0.05719 12.85436 0.00000 0.00000 9.39141 3.46252 -0.11974 0.00000 -5.91310 0.00000 0.05719 -0.11974 -6.92571 0.00000 0.00000 -6.94126 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0858 1.0000 -0.9995 0.0889 -0.0032 0.1747 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07999 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54903E+00 :EFG012: EFG = 12.85407 *10**21 V / m**2 V20 TOT/SRF= -5.99824 -0.55156 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39089 0.95588 V21 TOT/SRF= -0.05906 -0.00071 V21M TOT/SRF= 0.11722 0.00157 3.46343 9.39089 -0.05906 12.85407 0.00000 0.00000 9.39089 3.46274 0.11722 0.00000 -5.91248 0.00000 -0.05906 0.11722 -6.92617 0.00000 0.00000 -6.94158 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0855 1.0000 -0.9995 -0.0884 0.0029 -0.1738 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.08006 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.456172993 0.000000000 0.000000000 -20.456172993 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.413127127 0.000000000 0.000000000 20.413127127 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.542926770 0.000000000 0.000000000 57.542926770 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 67.079495498 0.000000000 0.000000000 67.079495498 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.497025788 0.000000000 0.000000000 57.497025788 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 67.310304054 0.000000000 0.000000000 67.310304054 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.338445663 0.000000000 0.000000000 364.338445663 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.766514332 0.000000000 0.000000000 362.766514332 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.346684282 0.000000000 0.000000000 364.346684282 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.722695837 0.000000000 0.000000000 362.722695837 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.322451196 -209.525384232 209.529284390 1.894050723 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.317238878 -209.527604605 209.519308784 -1.936029703 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230726E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230726E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230738E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230738E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505320E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505320E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501930E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501930E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505302E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505302E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501892E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501892E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467726E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467726E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491380E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491380E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467654E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467654E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491813E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491813E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347618E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347618E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347615E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347615E-02 :DEN : DENSITY INTEGRAL = -154649.78944694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65271 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05616 -1.05614 :VZERO:v0,v0c,v0x 0.18803 0.65271 -0.46467 v5,v5c,v5x 0.18803 0.65271 -0.46467 :VZERY:v0,v0c,v0x -1.99230 -1.05616 -0.93614 v5,v5c,v5x -1.99228 -1.05614 -0.93614 :VZERX:v0,v0c,v0x -0.09592 0.50961 -0.60553 v5,v5c,v5x -0.09592 0.50961 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3083 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 162 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1645 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 145 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6555 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 146 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3083 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 157 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1645 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 145 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6555 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 146 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 151 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 171 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 201 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 202 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2720376 -6.2720358 -6.2720342 -6.2720340 -6.2717278 :EIG00006: -6.2717278 -6.2717271 -6.2717270 -3.6588287 -3.6588274 :EIG00011: -3.6588264 -3.6588260 -3.6588181 -3.6588162 -3.6588024 :EIG00016: -3.6587927 -3.6587767 -3.6587749 -3.6587600 -3.6587554 :EIG00021: -3.6587524 -3.6587514 -3.6587401 -3.6587374 -3.6571049 :EIG00026: -3.6570552 -3.6570424 -3.6570205 -3.6570193 -3.6570187 :EIG00031: -3.6570141 -3.6569985 -3.6510766 -3.6510727 -3.6510503 :EIG00036: -3.6510478 -3.6510319 -3.6510300 -3.6510047 -3.6510041 :EIG00041: -3.6501613 -3.6501577 -3.6501473 -3.6501458 -3.6501398 :EIG00046: -3.6501366 -3.6501318 -3.6501274 -3.6501247 -3.6501160 :EIG00051: -3.6501050 -3.6501032 -3.6500952 -3.6500920 -3.6500890 :EIG00056: -3.6500888 -3.6409164 -3.6409136 -3.6409037 -3.6408986 :EIG00061: -3.6408845 -3.6408834 -3.6408816 -3.6408672 -3.1011451 :EIG00066: -3.1011392 -3.1011185 -3.1011156 -3.1011058 -3.1011002 :EIG00071: -3.1010992 -3.1010967 -3.0997064 -3.0996974 -3.0996825 :EIG00076: -3.0996810 -3.0996800 -3.0996733 -3.0996621 -3.0996485 :EIG00081: -3.0896894 -3.0896703 -3.0896658 -3.0896628 -3.0896028 :EIG00086: -3.0896028 -3.0895893 -3.0895892 -1.9095030 -1.9092007 :EIG00091: -1.9086917 -1.9082276 -1.9053465 -1.9048953 -1.9044887 :EIG00096: -1.9044041 -1.9043237 -1.9043064 -1.9041952 -1.9039718 :EIG00101: -1.9032190 -1.9032161 -1.9032127 -1.9032117 -0.8798872 :EIG00106: -0.8790397 -0.8778574 -0.8770361 -0.8159286 -0.8159267 :EIG00111: -0.8158387 -0.8158357 -0.7858314 -0.7857990 -0.7857743 :EIG00116: -0.7856883 -0.7846656 -0.7846495 -0.7845624 -0.7845589 :EIG00121: -0.7255153 -0.7239971 -0.7192745 -0.7192609 -0.7191228 :EIG00126: -0.7178456 -0.7178446 -0.7109092 -0.7015825 -0.6987368 :EIG00131: -0.6987352 -0.6972037 -0.6972027 -0.6971836 -0.6955329 :EIG00136: -0.6949687 -0.6135676 -0.6135662 -0.6108121 -0.6107985 :EIG00141: -0.6059463 -0.6059216 -0.6003271 -0.6003172 -0.5956627 :EIG00146: -0.5956470 -0.5937091 -0.5936638 -0.5914995 -0.5914770 :EIG00151: -0.5900242 -0.5899657 -0.5873728 -0.5873658 -0.5852606 :EIG00156: -0.5851455 -0.5817734 -0.5813847 -0.5810818 -0.5791389 :EIG00161: -0.5756608 -0.5741448 -0.5717055 -0.5707950 -0.5707349 :EIG00166: -0.5704101 -0.5698847 -0.5688508 -0.5687292 -0.5680893 :EIG00171: -0.5678454 -0.5655767 -0.5649794 -0.5635815 -0.5634925 :EIG00176: -0.5622373 -0.5620995 -0.5618229 -0.5617952 -0.5610930 :EIG00181: -0.5489592 -0.5435980 -0.5433656 -0.5421182 -0.0298519 :EIG00186: -0.0298464 -0.0298256 -0.0298232 -0.0246667 -0.0246639 :EIG00191: -0.0246399 -0.0246263 0.0719168 0.0719185 0.0734359 :EIG00196: 0.0734502 0.1554573 0.1554701 0.1564707 0.1565187 :EIG00201: 0.1584541 0.1584941 0.1594808 0.1594884 0.1845506 :EIG00206: 0.1847870 0.1867321 0.1890712 0.1927636 0.1927649 :EIG00211: 0.1962766 0.1962774 0.2040879 0.2043035 0.2049406 :EIG00216: 0.2056803 0.2083359 0.2086929 0.2092672 0.2097052 :EIG00221: 0.2447940 0.2538584 0.2641149 0.2683957 0.2893910 :EIG00226: 0.2895300 0.2898726 0.2900619 0.2905861 0.2909864 :EIG00231: 0.2916264 0.2930283 0.3313953 0.3319084 0.3356598 :EIG00236: 0.3372612 0.3497717 0.3504671 0.3515084 0.3524067 :EIG00241: 0.3586903 0.3587203 0.3616532 0.3617911 0.3618008 :EIG00246: 0.3631364 0.3638039 0.3645204 0.3654446 0.3666036 :EIG00251: 0.3752992 0.3823741 0.3827877 0.3829677 0.3838692 :EIG00256: 0.3843525 0.3904477 0.3944013 0.3957018 0.3965758 :EIG00261: 0.3982856 0.3991774 0.4003660 0.4011049 0.4019042 :EIG00266: 0.4033802 0.4136304 0.4166083 0.4171126 0.4195630 :EIG00271: 0.4216526 0.4220009 0.4229946 0.4232424 0.4258719 :EIG00276: 0.4259365 0.4260029 0.4262421 0.4300079 0.4306967 :EIG00281: 0.4375694 0.4376095 0.4448223 0.4448424 0.5123365 :EIG00286: 0.5124112 0.5194846 0.5196414 0.5288794 0.5291713 :EIG00291: 0.5345715 0.5348192 0.5453171 0.5453198 0.5458328 :EIG00296: 0.5458638 0.6130710 0.6131331 0.6133016 0.6140074 :EIG00301: 0.6152503 0.6161409 0.6164143 0.6166508 0.6869671 :EIG00306: 0.6869750 0.6878771 0.6879035 0.7261786 0.7314154 :EIG00311: 0.7342803 0.7344280 0.7960393 0.8047245 0.8080865 :EIG00316: 0.8182009 0.8195126 0.8290690 0.8374290 0.8376956 :EIG00321: 0.8398313 0.8401237 0.8429199 0.8563616 0.8762314 :EIG00326: 0.8762691 0.8927905 0.8928631 0.9194857 0.9195961 :EIG00331: 0.9196813 0.9364132 0.9431261 0.9436957 0.9458407 :EIG00336: 0.9563348 0.9648297 0.9690595 0.9873255 0.9996669 :EIG00341: 0.9997461 0.9998168 1.0000636 1.0021912 1.0113457 :EIG00346: 1.0241291 1.0257286 1.0259488 1.0268121 1.0277317 :EIG00351: 1.0387042 1.0412160 1.0424729 1.0441961 1.0494683 :EIG00356: 1.0528390 1.0537024 1.0539585 1.0556492 1.0570832 :EIG00361: 1.0572901 1.0573327 1.0574012 1.0586331 1.0638743 :EIG00366: 1.0724324 1.0780662 1.0803752 1.0914810 1.0915715 :EIG00371: 1.1145313 1.1150288 1.1248282 1.1338312 1.1438077 :EIG00376: 1.1498720 1.1626014 1.1635549 1.1811567 1.1841502 :EIG00381: 1.1860238 1.1860411 1.1888313 1.1908373 1.1958424 :EIG00386: 1.1960628 1.2008218 1.2014732 1.2040860 1.2094915 :EIG00391: 1.2105000 1.2122286 1.2132671 1.2178389 1.2199078 :EIG00396: 1.2201989 1.2284119 1.2286589 1.2287364 1.2333668 :EIG00401: 1.2335890 1.2341902 1.2363566 1.2369413 1.2401818 :EIG00406: 1.2481706 1.2504300 1.2534155 1.2842828 1.2844290 :EIG00411: 1.3133166 1.3198177 1.3202317 1.3251376 1.3279056 :EIG00416: 1.3280622 1.3315983 1.3369033 1.3645848 1.3670177 :EIG00421: 1.3710428 1.3760191 1.3787709 1.3792288 1.3793183 :EIG00426: 1.4055624 1.4064531 1.4292628 1.4650389 1.4652841 :EIG00431: 1.4765691 1.4768232 1.4773692 1.4774663 1.4883885 :EIG00436: 1.4894161 1.4985754 1.5119431 1.5141673 1.5229918 :EIG00441: 1.5233235 1.5310779 1.5417973 1.5422749 1.5438460 :EIG00446: 1.5458342 1.5466568 1.5628323 1.5775812 1.5834918 :EIG00451: 1.5911502 1.5942224 1.6023190 1.6027425 1.6041286 :EIG00456: 1.6045783 1.6086824 1.6145051 1.6148454 1.6181862 :EIG00461: 1.6230961 1.6244796 1.6256929 1.6257992 1.6406834 :EIG00466: 1.6430907 1.6598795 1.6638219 1.6740863 1.6861998 :EIG00471: 1.6960065 1.6983834 1.7067865 1.7162932 1.7209754 :EIG00476: 1.7215538 1.7223276 1.7298114 1.7306383 1.7512923 :EIG00481: 1.7597812 1.7642711 1.7700237 1.8000401 1.8145209 :EIG00486: 1.8177565 1.8356494 1.8357397 1.8420166 1.8422340 :EIG00491: 1.8622646 1.8624529 1.8734157 1.8755041 1.8895610 :EIG00496: 1.9007379 1.9007814 1.9106098 1.9152673 1.9204228 :EIG00501: 1.9365797 1.9471843 1.9521661 1.9554541 1.9579446 :EIG00506: 1.9602864 1.9622740 1.9670190 1.9751587 1.9768641 :EIG00511: 1.9769631 2.0042159 2.0173571 2.0231494 2.0246469 :EIG00516: 2.0284311 2.0358569 2.0368263 2.0369096 2.0473578 :EIG00521: 2.0562640 2.0567699 2.0572980 2.0643889 2.0669425 :EIG00526: 2.0696299 2.0722371 2.0724841 2.0786897 2.0805214 :EIG00531: 2.0815012 2.0828533 2.0860995 2.0863346 2.0873870 :EIG00536: 2.0898802 2.0968625 2.0970464 2.1090876 2.1144122 :EIG00541: 2.1200095 2.1288535 2.1349928 2.1373655 2.1386782 :EIG00546: 2.1392811 2.1412080 2.1451079 2.1463425 2.1516108 :EIG00551: 2.1528815 2.1536450 2.1566860 2.1593823 2.1616880 :EIG00556: 2.1620776 2.1634684 2.1689057 2.1693250 2.1698137 :EIG00561: 2.1715469 2.1746223 2.1816133 2.1833660 2.1934560 :EIG00566: 2.1983921 2.1984361 2.2169280 2.2197580 2.2214874 :EIG00571: 2.2308882 2.2412405 2.2482730 2.2493929 2.2892066 :EIG00576: 2.2933882 2.2985889 2.3011278 2.3028293 2.3079079 :EIG00581: 2.3123313 2.3141473 2.3164938 2.3198939 2.3238467 :EIG00586: 2.3263460 2.3443280 2.3468901 2.3549907 2.3582992 :EIG00591: 2.3590307 2.3599141 2.3632867 2.3635016 2.3643114 :EIG00596: 2.3725897 2.3759662 2.3763749 2.3798079 2.3881220 :EIG00601: 2.3906778 2.3953210 2.4036855 2.4049537 2.4084768 :EIG00606: 2.4089416 2.4094766 2.4109208 2.4114570 2.4194796 :EIG00611: 2.4261943 2.4264656 2.4359652 2.4364836 2.4398402 :EIG00616: 2.4400913 2.4420403 2.4424347 2.4483904 2.4507547 :EIG00621: 2.4528526 2.4571029 2.4607019 2.4618116 2.4647649 :EIG00626: 2.4661801 2.4693190 2.4699971 2.4863366 2.4915362 :EIG00631: 2.4936405 2.4950364 2.4980228 2.5009618 2.5183975 :EIG00636: 2.5229010 2.5264652 2.5272359 2.5304437 2.5335918 :EIG00641: 2.5359945 2.5429835 2.5447277 2.5454456 2.5499000 :EIG00646: 2.5526158 2.5588113 2.5594650 2.5612735 2.5630869 :EIG00651: 2.5678890 2.5696863 2.5802010 2.5835997 2.5863807 :EIG00656: 2.5909878 2.6051900 2.6055776 2.6061349 2.6140871 :EIG00661: 2.6185683 2.6249447 2.6377789 2.6386187 2.6473671 :EIG00666: 2.6544135 2.6556749 2.6564564 2.6586195 2.6627914 :EIG00671: 2.6745853 2.6751563 2.6752127 2.6824722 2.6853707 :EIG00676: 2.6869701 2.6875691 2.6889539 2.7176569 2.7228936 :EIG00681: 2.7252603 2.7257417 2.7315551 2.7344866 2.7356270 :EIG00686: 2.7509784 2.7553431 2.7571985 2.7595353 2.7627042 :EIG00691: 2.7661651 2.7663039 2.7665131 2.7671502 2.7686924 :EIG00696: 2.7721778 2.7774356 2.7777780 2.7914421 2.7950835 :EIG00701: 2.7967881 2.8019870 2.8071644 2.8104114 2.8157555 :EIG00706: 2.8168390 2.8196339 2.8301419 2.8309210 2.8313312 :EIG00711: 2.8339489 2.8374055 2.8401924 2.8419968 2.8434733 :EIG00716: 2.8442117 2.8481829 2.8489428 2.8502979 2.8575374 :EIG00721: 2.8603797 2.8618091 2.8703847 2.8789159 2.8874662 :EIG00726: 2.8953374 2.8986174 2.8998449 2.9091463 2.9095989 :EIG00731: 2.9170361 2.9173529 2.9177851 2.9202418 2.9244657 :EIG00736: 2.9247295 2.9279162 2.9350088 2.9439119 2.9506684 :EIG00741: 2.9519571 2.9531724 2.9534962 2.9593180 2.9643512 :EIG00746: 2.9724556 2.9772647 2.9793363 2.9902876 2.9951531 :EIG00751: 3.0067590 3.0223619 3.0271808 3.0284996 3.0307204 :EIG00756: 3.0342678 3.0355940 3.0375021 3.0450999 3.0481631 :EIG00761: 3.0499890 3.0524493 3.0558276 3.0582873 3.0626432 :EIG00766: 3.0711314 3.0720809 3.0815917 3.0826297 3.0856342 :EIG00771: 3.0921724 3.0940206 3.0980977 3.1059623 3.1083094 :EIG00776: 3.1160276 3.1169669 3.1185037 3.1225260 3.1242029 :EIG00781: 3.1252443 3.1321070 3.1329089 3.1413651 3.1447615 :EIG00786: 3.1476677 3.1493784 3.1504205 3.1568428 3.1628423 :EIG00791: 3.1640097 3.1666767 3.1677691 3.1717335 3.1722949 :EIG00796: 3.1738741 3.1760611 3.1824764 3.1856108 3.1868228 :EIG00801: 3.1894980 3.1939775 3.1950931 3.2038461 3.2055334 :EIG00806: 3.2056287 3.2193478 3.2239125 3.2262847 3.2288208 :EIG00811: 3.2307641 3.2376422 3.2433895 3.2443275 3.2455801 :EIG00816: 3.2516408 3.2528564 3.2571345 3.2588791 3.2761160 :EIG00821: 3.2783017 3.2839708 3.2912870 3.2951035 3.2982932 :EIG00826: 3.3054027 3.3128575 3.3171015 3.3300522 3.3569142 :EIG00831: 3.3658676 3.3716621 3.3738804 3.3787810 3.3799141 :EIG00836: 3.3841407 3.3875414 3.3878717 3.3882304 3.3974281 :EIG00841: 3.4015869 3.4025057 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0.9995579 0.9996623 0.9996623 0.9997365 0.9997365 0.9999607 0.9999607 1.0021904 1.0021904 1.0113472 1.0113472 1.0241706 1.0241706 1.0289374 1.0289374 1.0291661 1.0291661 1.0300384 1.0300384 1.0310867 1.0310867 1.0387421 1.0387421 1.0411614 1.0411615 1.0423244 1.0423244 1.0440009 1.0440009 1.0495341 1.0495341 1.0525238 1.0525238 1.0539028 1.0539028 1.0548234 1.0548234 1.0556216 1.0556216 1.0571823 1.0571823 1.0574722 1.0574722 1.0575956 1.0575956 1.0577172 1.0577172 1.0588859 1.0588859 1.0641487 1.0641487 1.0727509 1.0727509 1.0782243 1.0782243 1.0807864 1.0807864 1.0914779 1.0914779 1.0916680 1.0916680 1.1144457 1.1144457 1.1150112 1.1150112 1.1248324 1.1248324 1.1338412 1.1338412 1.1437923 1.1437923 1.1498027 1.1498027 1.1616372 1.1616372 1.1642996 1.1642996 1.1808806 1.1808806 1.1847866 1.1847866 1.1854500 1.1854500 1.1862310 1.1862310 1.1887712 1.1887712 1.1913315 1.1913315 1.1958572 1.1958572 1.1961170 1.1961170 1.2008521 1.2008521 1.2016738 1.2016738 1.2041941 1.2041941 1.2094884 1.2094884 1.2105280 1.2105280 1.2122145 1.2122145 1.2132625 1.2132625 1.2178908 1.2178908 1.2197512 1.2197512 1.2203308 1.2203308 1.2284290 1.2284290 1.2284791 1.2284791 1.2287093 1.2287093 1.2329317 1.2329317 1.2336278 1.2336278 1.2345455 1.2345455 1.2363684 1.2363684 1.2370803 1.2370803 1.2401985 1.2401985 1.2483777 1.2483777 1.2503642 1.2503642 1.2536399 1.2536399 1.2840313 1.2840313 1.2844191 1.2844191 1.3132934 1.3132934 1.3198363 1.3198363 1.3201326 1.3201326 1.3251559 1.3251559 1.3273979 1.3273979 1.3282996 1.3282996 1.3316087 1.3316087 1.3369560 1.3369560 1.3645216 1.3645216 1.3669212 1.3669212 1.3710466 1.3710466 1.3759343 1.3759343 1.3787985 1.3787985 1.3790819 1.3790819 1.3793491 1.3793491 1.4054251 1.4054251 1.4063325 1.4063325 1.4292488 1.4292488 1.4638553 1.4638553 1.4640900 1.4640900 1.4765305 1.4765305 1.4767935 1.4767935 1.4774298 1.4774298 1.4775378 1.4775378 1.4868652 1.4868652 1.4886090 1.4886090 1.4982209 1.4982209 ******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.264892 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.056914.0457 1.0351 1.0352 1.0326 0.6818 1.2619 0.7046 1.2899 1.2901 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: 2.0253 -6.1669 5.8364 -3.0930 0.1917 -0.4376 14.0007 -3.6506 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: 0.1455 0.2176 0.1459 0.2417 4.8652 0.4461 0.0450 0.2758 QXX QXY QYY QZZ UP TO R :VZZ001: 0.11039 -0.00197 0.10361 -0.21400 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.264896 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.056914.0457 1.0351 1.0352 1.0326 0.6818 1.2619 0.7046 1.2899 1.2901 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: 2.0253 -6.1669 5.8364 -3.0930 0.1926 -0.4355 14.0007 -3.6506 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: 0.1455 0.2173 0.1459 0.2414 4.8643 0.4460 0.0450 0.2756 QXX QXY QYY QZZ UP TO R :VZZ002: 0.11081 0.00135 0.10164 -0.21246 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504420 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8996 5.2161 -0.5878 0.0119 -0.3603 0.0017 -0.4851 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: 0.0323 0.3189 0.1648 0.3174 0.1488 0.3040 0.0123 0.3037 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09455 -3.28626 3.11411 -6.20866 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504202 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9139 -1.8997 5.2164 -0.5881 0.0119 -0.3612 0.0017 -0.4836 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: 0.0323 0.3148 0.1644 0.3179 0.1484 0.3042 0.0123 0.3046 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09763 -3.25769 3.08764 -6.18527 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504381 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8996 5.2160 -0.5878 0.0119 -0.3608 0.0017 -0.4844 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0323 0.3187 0.1649 0.3174 0.1489 0.3037 0.0123 0.3039 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09648 3.28591 3.11313 -6.20962 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504171 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9138 -1.8998 5.2164 -0.5882 0.0119 -0.3613 0.0017 -0.4850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0323 0.3147 0.1645 0.3180 0.1484 0.3046 0.0123 0.3044 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09987 3.25663 3.08602 -6.18589 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481609 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7909 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6400 -0.6871 0.1668 -0.1305 0.0027 -1.2214 0.0007 -1.6427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0328 0.2394 3.6241 0.2831 0.0111 0.4003 0.0026 0.4118 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67743 -0.04909 -3.69272 7.37015 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481568 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6401 -0.6873 0.1699 -0.1284 0.0027 -1.2222 0.0007 -1.6381 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: 0.0327 0.2352 3.6209 0.2797 0.0111 0.3998 0.0026 0.4116 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66310 -0.07846 -3.65700 7.32010 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481649 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7909 0.0137 0.0033 1.3124 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6400 -0.6871 0.1672 -0.1301 0.0027 -1.2190 0.0007 -1.6401 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: 0.0328 0.2394 3.6237 0.2827 0.0111 0.4003 0.0026 0.4117 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67699 0.07877 -3.69178 7.36877 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481592 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6401 -0.6873 0.1684 -0.1295 0.0027 -1.2245 0.0007 -1.6407 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: 0.0328 0.2358 3.6224 0.2802 0.0111 0.4000 0.0026 0.4116 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66083 0.05118 -3.65767 7.31850 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611664 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8957 0.0362 0.0092 1.2998 1.2998 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6318 -0.7971 0.2317 -0.1582 0.0064 -1.6155 0.0016 -2.3983 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: 0.0354 0.2721 3.6640 0.2937 0.0298 0.4533 0.0076 0.4173 QXX QXY QYY QZZ UP TO R :VZZ011: 3.11418 8.33953 3.11349 -6.22767 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611634 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8957 0.0362 0.0092 1.2998 1.2998 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6318 -0.7971 0.2318 -0.1582 0.0064 -1.6155 0.0016 -2.3986 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: 0.0354 0.2721 3.6639 0.2934 0.0298 0.4533 0.0076 0.4173 QXX QXY QYY QZZ UP TO R :VZZ012: 3.11440 8.33907 3.11368 -6.22808 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.026932 :SUM : SUM OF EIGENVALUES = -751.147495489 :XSUM : SUM OF EIGENVALUES = -751.665426314 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3380610762 Phidc= 94.0775635727 Eimp-TrlogGimp= -43.1771722609 Tr(Sigma*G)/2-Phidc= -50.7395024965 = 17.5627158724 sum_i Sigma_oo(i)*n(i)/2= 43.5788923262 *n/2= 44.2964482304 :EORB -29.8342798044 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.163634385 0.000000000 0.000000000 16.163634385 :1S 001: 1S -5586.623231350 Ry :2S 001: 2S -975.815061636 Ry :2PP001: 2P* -934.595478638 Ry :2P 001: 2P -814.950847722 Ry :3S 001: 3S -227.534826758 Ry :3PP001: 3P* -209.097130726 Ry :3P 001: 3P -182.897722674 Ry :3DD001: 3D* -152.169439300 Ry :3D 001: 3D -146.508733975 Ry :4S 001: 4S -47.830394750 Ry :4PP001: 4P* -40.054201210 Ry :4P 001: 4P -33.857727275 Ry :4DD001: 4D* -21.126207167 Ry :4D 001: 4D -19.976056039 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.099296883 0.000000000 0.000000000 -16.099296883 :1S 002: 1S -5586.623257978 Ry :2S 002: 2S -975.815089028 Ry :2PP002: 2P* -934.595505849 Ry :2P 002: 2P -814.950875046 Ry :3S 002: 3S -227.534854037 Ry :3PP002: 3P* -209.097158112 Ry :3P 002: 3P -182.897749777 Ry :3DD002: 3D* -152.169466772 Ry :3D 002: 3D -146.508761395 Ry :4S 002: 4S -47.830413549 Ry :4PP002: 4P* -40.054219840 Ry :4P 002: 4P -33.857744511 Ry :4DD002: 4D* -21.126224012 Ry :4D 002: 4D -19.976072450 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.984856532 0.000000000 0.000000000 -61.984856532 :1S 003: 1S -1169.797927922 Ry :2S 003: 2S -157.408647181 Ry :2PP003: 2P* -143.146887704 Ry :2P 003: 2P -138.118879722 Ry :3S 003: 3S -23.407665047 Ry :3PP003: 3P* -18.228886709 Ry :3P 003: 3P -17.458129328 Ry :3DD003: 3D* -8.371286680 Ry :3D 003: 3D -8.236794812 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.753645538 0.000000000 0.000000000 -71.753645538 :1S 004: 1S -1169.798184278 Ry :2S 004: 2S -157.408920679 Ry :2PP004: 2P* -143.147159662 Ry :2P 004: 2P -138.119151988 Ry :3S 004: 3S -23.407941635 Ry :3PP004: 3P* -18.229163507 Ry :3P 004: 3P -17.458406346 Ry :3DD004: 3D* -8.371565014 Ry :3D 004: 3D -8.237073224 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.936880167 0.000000000 0.000000000 -61.936880167 :1S 005: 1S -1169.797912774 Ry :2S 005: 2S -157.408633341 Ry :2PP005: 2P* -143.146873671 Ry :2P 005: 2P -138.118865723 Ry :3S 005: 3S -23.407653339 Ry :3PP005: 3P* -18.228875008 Ry :3P 005: 3P -17.458117707 Ry :3DD005: 3D* -8.371275084 Ry :3D 005: 3D -8.236783245 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.944611316 0.000000000 0.000000000 -71.944611316 :1S 006: 1S -1169.798275985 Ry :2S 006: 2S -157.409007709 Ry :2PP006: 2P* -143.147247449 Ry :2P 006: 2P -138.119239645 Ry :3S 006: 3S -23.408020674 Ry :3PP006: 3P* -18.229242576 Ry :3P 006: 3P -17.458485167 Ry :3DD006: 3D* -8.371643923 Ry :3D 006: 3D -8.237152044 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.200993768 0.000000000 0.000000000 -274.200993768 :1S 007: 1S -36.558587216 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.424902057 0.000000000 0.000000000 -273.424902057 :1S 008: 1S -36.558787971 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.201572321 0.000000000 0.000000000 -274.201572321 :1S 009: 1S -36.558619045 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.416519867 0.000000000 0.000000000 -273.416519867 :1S 010: 1S -36.558820782 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.541163040 153.821812918 -153.822065721 -1.334010670 :1S 011: 1S -36.613617321 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.552968798 153.831180710 -153.829316820 1.342892597 :1S 012: 1S -36.613617239 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7701.971614 0.000000 5496468.675568 5504170.647182 :RTO002: 2 7702.003480 0.000000 5496468.683640 5504170.687120 :RTO003: 3 163.909018 0.000000 72195.828015 72359.737033 :RTO004: 4 163.932171 0.000000 72195.827118 72359.759288 :RTO005: 5 163.908412 0.000000 72195.827873 72359.736286 :RTO006: 6 163.932993 0.000000 72195.827596 72359.760590 :RTO007: 7 15.099612 0.000000 304.081843 319.181456 :RTO008: 8 15.100929 0.000000 304.081758 319.182687 :RTO009: 9 15.099816 0.000000 304.081854 319.181670 :RTO010: 10 15.100900 0.000000 304.081763 319.182663 :RTO011: 11 14.906689 0.000000 304.063092 318.969781 :RTO012: 12 14.906432 0.000000 304.063086 318.969517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3481152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2648784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2648821 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042239 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040068 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041849 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039757 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816089 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815679 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816486 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815916 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116639 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116339 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.02477 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3419679 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2629135 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2629164 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041756 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039621 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041954 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039137 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816443 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815864 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816362 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815789 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114958 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114971 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014402 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014450 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000469 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000320 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000125 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000671 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000599 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000326 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000117 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000123 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001966 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001580 :DIS : CHARGE DISTANCE ( 0.0014450 for atom 2 spin 1) 0.0002764 :BIG check (qbig,qrms,qtot) 0.482D-03 0.392D-03 0.276D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.390449804704102E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89309 DISTAN 0.317D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.722D-02 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.211D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.343D-01 0.200D+00 0.341D+00 0.343D-01 :DIRM : MEMORY 1/8 RESCALE 2.107 RED 0.728 PRED 1.000 NEXT 0.294 :INFO : DMIXM and Projections 0.343D-01 0.294D+00 :DIRP : |BROYD|= 0.793D-03 |PRATT|= 0.305D-03 ANGLE= 1.4 DEGREES :DIRB : |BROYD|= 0.179D-02 |PRATT|= 0.698D-03 ANGLE= 1.7 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3403470 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2630837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2630867 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041809 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039673 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041945 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039190 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816404 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815851 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816372 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815801 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115107 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6115084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.60015954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.293 0.000 0.000 -4.293 partial forces :FOR002: 2.ATOM 4.314 0.000 0.000 4.314 partial forces :FOR003: 3.ATOM 4.442 0.000 0.000 -4.442 partial forces :FOR004: 4.ATOM 4.674 0.000 0.000 -4.674 partial forces :FOR005: 5.ATOM 4.440 0.000 0.000 -4.440 partial forces :FOR006: 6.ATOM 4.634 0.000 0.000 -4.634 partial forces :FOR007: 7.ATOM 90.137 0.000 0.000 90.137 partial forces :FOR008: 8.ATOM 89.342 0.000 0.000 89.342 partial forces :FOR009: 9.ATOM 90.145 0.000 0.000 90.145 partial forces :FOR010: 10.ATOM 89.306 0.000 0.000 89.306 partial forces :FOR011: 11.ATOM 78.781 -55.704 55.707 0.560 partial forces :FOR012: 12.ATOM 78.764 -55.696 55.690 -0.593 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.293 partial forces :FCA002: 2.ATOM 0.000 0.000 4.314 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.442 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.674 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.440 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.634 partial forces :FCA007: 7.ATOM 0.000 0.000 90.137 partial forces :FCA008: 8.ATOM 0.000 0.000 89.342 partial forces :FCA009: 9.ATOM 0.000 0.000 90.145 partial forces :FCA010: 10.ATOM 0.000 0.000 89.306 partial forces :FCA011: 11.ATOM -55.704 55.707 0.560 partial forces :FCA012: 12.ATOM -55.696 55.690 -0.593 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.292538608 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.313830244 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.441929762 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.674150040 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.439854379 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.634307262 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.137451895 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.341612275 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.145111961 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.306175970 partial forces :FGL011: 11.ATOM -55.703571314 55.707218669 0.560040053 partial forces :FGL012: 12.ATOM -55.696423895 55.689991964 -0.593137106 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE141:141. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83864E-01 :EFG001: EFG = -0.57454 *10**21 V / m**2 V20 TOT/SRF= -0.49757 -0.09864 V22 TOT/SRF= 0.00346 0.00003 V22M TOT/SRF= -0.00256 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.29073 -0.00256 0.00000 0.29158 0.00000 0.00000 -0.00256 0.28381 0.00000 0.00000 0.28296 0.00000 0.00000 0.00000 -0.57454 0.00000 0.00000 -0.57454 MAIN DIRECTIONS OF THE EFG 1.0000 0.3298 0.0000 -0.3298 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.3 :ETA001: ASYMM. ETA = 0.01500 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83863E-01 :EFG002: EFG = -0.57255 *10**21 V / m**2 V20 TOT/SRF= -0.49584 -0.09864 V22 TOT/SRF= 0.00531 0.00003 V22M TOT/SRF= 0.00099 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.29159 0.00099 0.00000 0.29168 0.00000 0.00000 0.00099 0.28096 0.00000 0.00000 0.28087 0.00000 0.00000 0.00000 -0.57255 0.00000 0.00000 -0.57255 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0928 0.0000 0.0928 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 5.3 :ETA002: ASYMM. ETA = 0.01888 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25184E+00 :EFG003: EFG = 6.42202 *10**21 V / m**2 V20 TOT/SRF= -5.39393 -0.03090 V22 TOT/SRF= -0.01029 -0.00007 V22M TOT/SRF= -3.30782 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10390 -3.30782 0.00000 -0.19365 0.00000 0.00000 -3.30782 3.12447 0.00000 0.00000 6.42202 0.00000 0.00000 0.00000 -6.22837 0.00000 0.00000 -6.22837 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9969 0.0000 0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93969 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25155E+00 :EFG004: EFG = 6.38140 *10**21 V / m**2 V20 TOT/SRF= -5.37494 -0.03091 V22 TOT/SRF= 0.00555 0.00008 V22M TOT/SRF= -3.27818 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10877 -3.27818 0.00000 6.38140 0.00000 0.00000 -3.27818 3.09767 0.00000 0.00000 -0.17496 0.00000 0.00000 0.00000 -6.20644 0.00000 0.00000 -6.20644 MAIN DIRECTIONS OF THE EFG 1.0000 0.9983 0.0000 -0.9983 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94517 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25184E+00 :EFG005: EFG = 6.42201 *10**21 V / m**2 V20 TOT/SRF= -5.39434 -0.03091 V22 TOT/SRF= -0.00866 -0.00007 V22M TOT/SRF= 3.30758 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10577 3.30758 0.00000 -0.19316 0.00000 0.00000 3.30758 3.12308 0.00000 0.00000 6.42201 0.00000 0.00000 0.00000 -6.22885 0.00000 0.00000 -6.22885 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.93984 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25152E+00 :EFG006: EFG = 6.38075 *10**21 V / m**2 V20 TOT/SRF= -5.37539 -0.03091 V22 TOT/SRF= 0.00734 0.00008 V22M TOT/SRF= 3.27726 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11082 3.27726 0.00000 6.38075 0.00000 0.00000 3.27726 3.09615 0.00000 0.00000 -0.17379 0.00000 0.00000 0.00000 -6.20697 0.00000 0.00000 -6.20697 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94553 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69539E+00 :EFG007: EFG = 8.06204 *10**21 V / m**2 V20 TOT/SRF= 6.98193 0.56482 V22 TOT/SRF= 0.00907 -0.00002 V22M TOT/SRF= -0.05014 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02196 -0.05014 0.00000 -3.98007 0.00000 0.00000 -0.05014 -4.04009 0.00000 0.00000 -4.08198 0.00000 0.00000 0.00000 8.06204 0.00000 0.00000 8.06204 MAIN DIRECTIONS OF THE EFG 1.0000 0.8354 0.0000 -0.8354 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 39.9 :ETA007: ASYMM. ETA = 0.01264 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69517E+00 :EFG008: EFG = 8.01376 *10**21 V / m**2 V20 TOT/SRF= 6.94012 0.56440 V22 TOT/SRF= -0.00439 0.00007 V22M TOT/SRF= -0.07946 -0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01127 -0.07946 0.00000 -4.08646 0.00000 0.00000 -0.07946 -4.00249 0.00000 0.00000 -3.92730 0.00000 0.00000 0.00000 8.01376 0.00000 0.00000 8.01376 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9463 0.0000 0.9463 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.4 :ETA008: ASYMM. ETA = 0.01986 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69537E+00 :EFG009: EFG = 8.06129 *10**21 V / m**2 V20 TOT/SRF= 6.98128 0.56480 V22 TOT/SRF= 0.00905 -0.00002 V22M TOT/SRF= 0.07961 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02159 0.07961 0.00000 -3.95052 0.00000 0.00000 0.07961 -4.03969 0.00000 0.00000 -4.11077 0.00000 0.00000 0.00000 8.06129 0.00000 0.00000 8.06129 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8928 0.0000 0.8928 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.8 :ETA009: ASYMM. ETA = 0.01988 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69515E+00 :EFG010: EFG = 8.01281 *10**21 V / m**2 V20 TOT/SRF= 6.93929 0.56439 V22 TOT/SRF= -0.00317 0.00011 V22M TOT/SRF= 0.05194 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00957 0.05194 0.00000 -4.05844 0.00000 0.00000 0.05194 -4.00323 0.00000 0.00000 -3.95436 0.00000 0.00000 0.00000 8.01281 0.00000 0.00000 8.01281 MAIN DIRECTIONS OF THE EFG 1.0000 0.9408 0.0000 -0.9408 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.3 :ETA010: ASYMM. ETA = 0.01299 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54907E+00 :EFG011: EFG = 12.85404 *10**21 V / m**2 V20 TOT/SRF= -5.99761 -0.55147 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39123 0.95581 V21 TOT/SRF= 0.05731 0.00069 V21M TOT/SRF= -0.11922 -0.00159 3.46306 9.39123 0.05731 12.85404 0.00000 0.00000 9.39123 3.46238 -0.11922 0.00000 -5.91311 0.00000 0.05731 -0.11922 -6.92544 0.00000 0.00000 -6.94093 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0856 1.0000 -0.9995 0.0887 -0.0031 0.1743 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07996 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54906E+00 :EFG012: EFG = 12.85375 *10**21 V / m**2 V20 TOT/SRF= -5.99801 -0.55147 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39072 0.95580 V21 TOT/SRF= -0.05918 -0.00071 V21M TOT/SRF= 0.11671 0.00157 3.46330 9.39072 -0.05918 12.85375 0.00000 0.00000 9.39072 3.46260 0.11671 0.00000 -5.91250 0.00000 -0.05918 0.11671 -6.92590 0.00000 0.00000 -6.94125 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0853 1.0000 -0.9995 -0.0882 0.0029 -0.1735 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.08003 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.925178296 0.000000000 0.000000000 -20.925178296 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.749535429 0.000000000 0.000000000 20.749535429 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.911198085 0.000000000 0.000000000 57.911198085 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 67.465669053 0.000000000 0.000000000 67.465669053 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.861613824 0.000000000 0.000000000 57.861613824 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 67.646686291 0.000000000 0.000000000 67.646686291 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.195734587 0.000000000 0.000000000 364.195734587 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.612737689 0.000000000 0.000000000 362.612737689 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.201281823 0.000000000 0.000000000 364.201281823 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.578599328 0.000000000 0.000000000 362.578599328 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.321889692 -209.524694734 209.529490390 1.859372025 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.321199400 -209.530782535 209.522134871 -1.891925821 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230815E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230815E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230827E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230827E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505378E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505378E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501999E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501999E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505351E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505351E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501966E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501966E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467531E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467531E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491291E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491291E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467504E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467504E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491767E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491767E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347578E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347578E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347573E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347573E-02 :DEN : DENSITY INTEGRAL = -154649.88436865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65266 0.65266 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05614 -1.05613 :VZERO:v0,v0c,v0x 0.18799 0.65266 -0.46467 v5,v5c,v5x 0.18799 0.65266 -0.46467 :VZERY:v0,v0c,v0x -1.99227 -1.05614 -0.93613 v5,v5c,v5x -1.99226 -1.05613 -0.93613 :VZERX:v0,v0c,v0x -0.09592 0.50960 -0.60552 v5,v5c,v5x -0.09592 0.50960 -0.60552 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3082 E(BOTTOM)= -6.491 E(TOP)= -6.125 4 5 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1644 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 143 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6553 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 148 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.545 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3082 E(BOTTOM)= -6.491 E(TOP)= -6.125 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1644 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6553 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 149 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.545 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 168 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 171 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 169 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9612 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 171 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 202 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 201 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2718840 -6.2718822 -6.2718806 -6.2718804 -6.2715743 :EIG00006: -6.2715742 -6.2715735 -6.2715735 -3.6586458 -3.6586444 :EIG00011: -3.6586434 -3.6586429 -3.6586351 -3.6586332 -3.6586195 :EIG00016: -3.6586098 -3.6585935 -3.6585915 -3.6585768 -3.6585722 :EIG00021: -3.6585691 -3.6585680 -3.6585568 -3.6585541 -3.6569331 :EIG00026: -3.6568835 -3.6568709 -3.6568484 -3.6568473 -3.6568469 :EIG00031: -3.6568421 -3.6568261 -3.6508998 -3.6508959 -3.6508738 :EIG00036: -3.6508711 -3.6508548 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1.0424553 1.0441785 1.0494615 :EIG00356: 1.0528193 1.0536820 1.0539382 1.0556374 1.0570664 :EIG00361: 1.0572731 1.0573158 1.0573845 1.0586085 1.0638530 :EIG00366: 1.0724142 1.0780732 1.0803592 1.0914749 1.0915655 :EIG00371: 1.1145240 1.1150217 1.1248073 1.1338116 1.1437890 :EIG00376: 1.1498536 1.1625897 1.1635435 1.1811408 1.1841359 :EIG00381: 1.1860113 1.1860270 1.1888169 1.1908226 1.1958274 :EIG00386: 1.1960481 1.2008084 1.2014601 1.2040622 1.2094690 :EIG00391: 1.2104778 1.2122059 1.2132444 1.2178249 1.2198848 :EIG00396: 1.2201770 1.2283964 1.2286360 1.2287136 1.2333460 :EIG00401: 1.2335683 1.2341742 1.2363439 1.2369337 1.2401660 :EIG00406: 1.2481579 1.2504158 1.2533999 1.2842683 1.2844153 :EIG00411: 1.3133329 1.3198049 1.3202186 1.3251243 1.3278932 :EIG00416: 1.3280480 1.3316110 1.3368903 1.3645695 1.3670026 :EIG00421: 1.3710482 1.3760033 1.3787571 1.3792126 1.3793044 :EIG00426: 1.4055459 1.4064365 1.4292615 1.4650210 1.4652662 :EIG00431: 1.4766130 1.4768674 1.4774141 1.4775113 1.4883706 :EIG00436: 1.4893994 1.4985831 1.5119248 1.5141488 1.5229734 :EIG00441: 1.5233051 1.5310854 1.5418055 1.5422736 1.5438542 :EIG00446: 1.5458356 1.5466477 1.5628402 1.5775821 1.5834851 :EIG00451: 1.5911418 1.5942151 1.6023315 1.6027447 1.6041355 :EIG00456: 1.6045926 1.6087028 1.6145259 1.6148620 1.6182037 :EIG00461: 1.6231154 1.6244973 1.6257059 1.6258121 1.6406854 :EIG00466: 1.6430915 1.6598836 1.6638262 1.6740784 1.6861946 :EIG00471: 1.6960044 1.6983805 1.7067824 1.7162831 1.7209684 :EIG00476: 1.7215465 1.7223184 1.7298080 1.7306251 1.7512895 :EIG00481: 1.7597734 1.7642645 1.7700158 1.8000298 1.8145162 :EIG00486: 1.8177507 1.8356507 1.8357404 1.8420160 1.8422330 :EIG00491: 1.8622608 1.8624485 1.8734120 1.8755023 1.8895585 :EIG00496: 1.9007280 1.9007717 1.9106061 1.9152650 1.9204207 :EIG00501: 1.9365792 1.9471804 1.9521624 1.9554545 1.9579438 :EIG00506: 1.9602867 1.9622746 1.9670193 1.9751556 1.9768605 :EIG00511: 1.9769588 2.0042051 2.0173458 2.0231455 2.0246425 :EIG00516: 2.0284283 2.0358498 2.0368212 2.0368949 2.0473413 :EIG00521: 2.0562577 2.0567646 2.0572829 2.0643758 2.0669271 :EIG00526: 2.0696115 2.0722255 2.0724793 2.0786724 2.0805090 :EIG00531: 2.0814867 2.0828349 2.0860951 2.0863222 2.0873731 :EIG00536: 2.0898726 2.0968535 2.0970270 2.1090759 2.1143981 :EIG00541: 2.1200159 2.1288590 2.1349992 2.1373565 2.1386689 :EIG00546: 2.1392713 2.1412014 2.1450989 2.1463438 2.1516079 :EIG00551: 2.1528690 2.1536543 2.1566697 2.1593737 2.1617072 :EIG00556: 2.1620623 2.1634583 2.1689004 2.1693208 2.1697955 :EIG00561: 2.1715392 2.1746187 2.1816095 2.1833629 2.1934430 :EIG00566: 2.1983893 2.1984352 2.2169165 2.2197524 2.2214820 :EIG00571: 2.2308894 2.2412262 2.2482595 2.2493795 2.2891858 :EIG00576: 2.2933802 2.2985784 2.3011199 2.3028177 2.3079001 :EIG00581: 2.3123223 2.3141367 2.3164848 2.3198863 2.3238379 :EIG00586: 2.3263337 2.3443186 2.3468834 2.3549842 2.3582853 :EIG00591: 2.3590159 2.3599016 2.3632789 2.3634857 2.3643034 :EIG00596: 2.3725749 2.3759581 2.3763607 2.3797941 2.3881067 :EIG00601: 2.3906659 2.3953191 2.4036739 2.4049415 2.4084697 :EIG00606: 2.4089233 2.4094675 2.4109113 2.4114373 2.4194684 :EIG00611: 2.4261890 2.4264498 2.4359542 2.4364752 2.4398301 :EIG00616: 2.4400743 2.4420338 2.4424262 2.4483785 2.4507478 :EIG00621: 2.4528452 2.4571009 2.4606979 2.4618035 2.4647585 :EIG00626: 2.4661642 2.4693130 2.4699812 2.4863250 2.4915222 :EIG00631: 2.4936344 2.4950324 2.4980183 2.5009587 2.5183943 :EIG00636: 2.5228885 2.5264710 2.5272331 2.5304347 2.5335783 :EIG00641: 2.5359856 2.5429732 2.5447142 2.5454316 2.5498887 :EIG00646: 2.5526074 2.5588010 2.5594584 2.5612640 2.5630720 :EIG00651: 2.5678732 2.5696796 2.5801875 2.5835890 2.5863706 :EIG00656: 2.5909746 2.6051770 2.6055662 2.6061260 2.6140740 :EIG00661: 2.6185518 2.6249516 2.6377714 2.6386057 2.6473712 :EIG00666: 2.6544064 2.6556675 2.6564565 2.6586199 2.6627771 :EIG00671: 2.6745793 2.6751550 2.6752080 2.6824644 2.6853649 :EIG00676: 2.6869601 2.6875634 2.6889487 2.7176592 2.7228983 :EIG00681: 2.7252598 2.7257432 2.7315566 2.7344907 2.7356250 :EIG00686: 2.7509692 2.7553409 2.7571925 2.7595288 2.7626775 :EIG00691: 2.7661510 2.7663115 2.7664927 2.7671480 2.7687011 :EIG00696: 2.7721900 2.7774373 2.7777786 2.7914519 2.7950936 :EIG00701: 2.7967834 2.8019939 2.8071692 2.8104165 2.8157650 :EIG00706: 2.8168586 2.8196482 2.8301422 2.8309228 2.8313396 :EIG00711: 2.8339481 2.8374077 2.8402013 2.8420028 2.8434760 :EIG00716: 2.8442096 2.8481802 2.8489675 2.8503028 2.8575580 :EIG00721: 2.8603757 2.8618182 2.8703831 2.8789154 2.8874547 :EIG00726: 2.8953409 2.8986233 2.8998395 2.9091513 2.9096015 :EIG00731: 2.9170709 2.9173804 2.9177873 2.9202486 2.9244642 :EIG00736: 2.9247291 2.9279291 2.9350020 2.9439174 2.9506730 :EIG00741: 2.9519455 2.9531760 2.9534993 2.9593274 2.9643655 :EIG00746: 2.9724530 2.9772698 2.9793310 2.9903030 2.9951667 :EIG00751: 3.0067608 3.0223806 3.0271681 3.0285177 3.0307561 :EIG00756: 3.0342698 3.0355832 3.0374944 3.0451135 3.0481726 :EIG00761: 3.0499869 3.0524625 3.0558283 3.0582863 3.0626488 :EIG00766: 3.0711404 3.0720845 3.0815937 3.0826357 3.0856423 :EIG00771: 3.0921781 3.0940256 3.0981068 3.1059616 3.1083156 :EIG00776: 3.1160287 3.1169779 3.1185123 3.1225267 3.1241995 :EIG00781: 3.1252409 3.1320947 3.1329091 3.1413673 3.1447618 :EIG00786: 3.1476697 3.1493759 3.1504330 3.1568501 3.1628523 :EIG00791: 3.1640192 3.1666927 3.1677725 3.1717504 3.1722946 :EIG00796: 3.1738782 3.1760607 3.1824777 3.1856303 3.1868416 :EIG00801: 3.1894997 3.1939799 3.1950948 3.2038462 3.2055344 :EIG00806: 3.2056264 3.2193484 3.2239127 3.2262869 3.2288217 :EIG00811: 3.2307657 3.2376433 3.2433816 3.2443210 3.2455716 :EIG00816: 3.2516375 3.2528531 3.2571242 3.2588701 3.2761179 :EIG00821: 3.2783128 3.2839619 3.2912842 3.2951072 3.2983107 :EIG00826: 3.3054039 3.3128477 3.3171038 3.3300617 3.3569100 :EIG00831: 3.3658652 3.3716748 3.3738891 3.3788000 3.3799247 :EIG00836: 3.3841644 3.3875500 3.3878740 3.3882285 3.3974290 :EIG00841: 3.4015809 3.4025012 3.4110788 3.4124130 3.4145930 :EIG00846: 3.4206232 3.4317879 3.4337241 3.4355410 3.4355601 :EIG00851: 3.4454995 3.4479035 3.4494583 3.4506868 3.4563221 :EIG00856: 3.4586405 3.4588124 3.4643676 3.4668106 3.4694313 :EIG00861: 3.4719253 3.4769469 3.4806890 3.4890099 3.4955583 :EIG00866: 3.4977049 3.5012377 3.5021753 3.5031334 3.5068623 :EIG00871: 3.5083494 3.5083510 3.5135894 3.5155343 3.5206803 :EIG00876: 3.5229635 3.5234475 3.5241159 3.5260875 3.5407892 :EIG00881: 3.5473122 3.5498224 3.5523168 3.5584156 3.5587746 :EIG00886: 3.5622699 3.5663663 3.5677860 3.5759764 3.5764849 :EIG00891: 3.5782890 3.5815949 3.5864978 3.5929390 3.5934117 :EIG00896: 3.6017921 3.6024680 3.6033635 3.6070055 3.6099807 :EIG00901: 3.6100562 3.6132225 3.6136637 3.6140258 3.6204983 :EIG00906: 3.6214143 3.6247304 3.6251469 3.6269682 3.6313589 :EIG00911: 3.6350106 3.6395390 3.6439436 3.6474008 3.6511584 :EIG00916: 3.6532132 3.6590228 3.6625845 3.6688221 3.6694992 :EIG00921: 3.6907325 3.6937079 3.6986486 3.7054855 3.7087998 :EIG00926: 3.7105949 3.7130409 3.7140241 3.7168718 3.7176262 :EIG00931: 3.7234982 3.7266199 3.7326192 3.7343005 3.7432896 :EIG00936: 3.7513906 3.7517623 3.7542951 3.7611184 3.7611824 :EIG00941: 3.7632480 3.7660716 3.7670652 3.7697858 3.7759952 :EIG00946: 3.7779136 3.7796847 3.7809064 3.7883884 3.7905302 :EIG00951: 3.7970206 3.7980739 3.8015687 3.8043078 3.8063861 :EIG00956: 3.8064948 3.8072901 3.8199531 3.8202944 3.8204880 :EIG00961: 3.8231913 3.8238101 3.8277863 3.8303694 3.8415056 :EIG00966: 3.8420715 3.8433182 3.8483807 3.8505385 3.8542810 :EIG00971: 3.8559613 3.8574810 3.8624205 3.8631171 3.8694390 :EIG00976: 3.8706611 3.8737513 3.8740764 3.8784262 3.8797883 :EIG00981: 3.8839640 3.8863287 3.8897540 3.8927453 3.8931889 :EIG00986: 3.8976372 3.9059146 3.9119181 3.9136721 3.9157413 :EIG00991: 3.9162006 3.9173268 3.9199679 3.9209520 3.9232058 :EIG00996: 3.9233036 3.9346123 3.9364389 3.9399940 3.9400101 :EIG01001: 3.9401311 3.9472982 3.9501181 3.9544210 3.9572110 :EIG01006: 3.9640441 3.9665373 3.9674699 3.9732014 3.9742299 :EIG01011: 3.9764720 3.9785272 3.9810737 3.9815136 3.9824421 :EIG01016: 3.9924472 3.9943602 3.9982481 3.9991891 4.0174427 :EIG01021: 4.0186624 4.0191867 4.0219659 4.0236079 4.0264401 :EIG01026: 4.0292853 4.0339510 4.0362779 4.0458461 4.0500828 :EIG01031: 4.0511248 4.0520984 4.0579179 4.0624215 4.0631186 :EIG01036: 4.0674929 4.0743278 4.0748294 4.0821408 4.0843703 :EIG01041: 4.0863710 4.0875141 4.0878275 4.0911713 4.0946070 :EIG01046: 4.1040408 4.1075167 4.1097145 4.1106028 4.1106329 :EIG01051: 4.1177940 4.1254336 4.1288258 4.1345742 4.1443375 :EIG01056: 4.1461986 4.1493489 4.1547707 4.1594285 4.1656243 :EIG01061: 4.1704367 4.1746599 4.1802696 4.1820841 4.1839707 :EIG01066: 4.1900115 4.1920460 4.1954087 4.1978272 4.1986118 :EIG01071: 4.2051312 4.2095330 4.2141647 4.2159499 4.2201025 :EIG01076: 4.2207039 4.2212315 4.2379813 4.2496240 4.2499562 :EIG01081: 4.2590034 4.2646620 4.2660271 4.2702579 4.2728393 :EIG01086: 4.2765028 4.2771057 4.2808877 4.2854937 4.2885046 :EIG01091: 4.2905807 4.2944665 4.2981939 4.2985064 4.3021073 :EIG01096: 4.3033811 4.3051468 4.3201846 4.3251379 4.3302276 :EIG01101: 4.3304026 4.3354218 4.3404787 4.3424888 4.3453822 :EIG01106: 4.3459882 4.3521541 4.3627080 4.3663463 4.3667458 :EIG01111: 4.3680868 4.3718811 4.3758159 4.3811893 4.3829558 :EIG01116: 4.3896538 4.3974172 4.3974432 4.4002371 4.4018860 :EIG01121: 4.4040349 4.4056836 4.4085197 4.4160118 4.4206861 :EIG01126: 4.4253139 4.4269976 4.4276136 4.4287358 4.4302097 :EIG01131: 4.4345130 4.4352111 4.4412714 4.4435287 4.4450799 :EIG01136: 4.4505892 4.4509512 4.4509971 4.4530731 4.4609340 :EIG01141: 4.4630846 4.4647512 4.4653786 4.4668158 4.4713762 :EIG01146: 4.4723303 4.4741171 4.4795184 4.4885237 4.4929485 :EIG01151: 4.4947822 4.4960025 4.5011733 4.5018061 4.5057778 :EIG01156: 4.5063084 4.5149801 4.5162644 4.5195742 4.5213395 :EIG01161: 4.5225120 4.5389596 4.5394097 4.5408205 4.5444788 :EIG01166: 4.5479034 4.5531254 4.5583701 4.5598106 4.5606930 :EIG01171: 4.5643092 4.5686530 4.5733723 4.5811315 4.5828106 :EIG01176: 4.5843552 4.5884877 4.5887466 4.5906800 4.5938989 :EIG01181: 4.5992558 4.6035720 4.6047681 4.6086442 4.6087087 :EIG01186: 4.6140655 4.6144283 4.6220033 4.6249276 4.6261994 :EIG01191: 4.6267807 4.6326481 4.6346132 4.6348359 4.6356966 :EIG01196: 4.6376709 4.6470340 4.6474954 4.6492016 4.6502615 :EIG01201: 4.6533302 4.6613239 4.6672110 4.6689697 4.6775926 :EIG01206: 4.6779822 4.6785085 4.6848011 4.6905222 4.6913336 :EIG01211: 4.6920579 4.7036998 4.7094517 4.7143846 4.7201467 :EIG01216: 4.7210682 4.7244338 4.7264927 4.7286568 4.7323760 :EIG01221: 4.7363505 4.7377074 4.7409876 4.7435917 4.7443157 :EIG01226: 4.7483787 4.7576678 4.7604668 4.7624681 4.7634532 :EIG01231: 4.7721029 4.7721050 4.7751559 4.7787843 4.7789500 :EIG01236: 4.7856705 4.7864800 4.7875626 4.7975452 4.7992123 :EIG01241: 4.8088508 4.8128504 4.8152418 4.8169094 4.8354786 :EIG01246: 4.8380100 4.8389611 4.8458281 4.8464364 4.8512872 :EIG01251: 4.8541975 4.8602612 4.8742461 4.8765602 4.8846686 :EIG01256: 4.8880118 4.8893694 4.8906573 4.8930072 4.8935025 :EIG01261: 4.8979717 4.8986998 4.8995135 4.9010215 4.9096665 :EIG01266: 4.9136259 4.9173192 4.9182044 4.9201168 4.9220815 :EIG01271: 4.9226594 4.9252895 4.9279241 4.9311555 4.9317893 :EIG01276: 4.9323861 4.9345338 4.9395756 4.9489669 4.9490836 :EIG01281: 4.9514622 4.9543942 4.9546282 4.9603285 4.9609715 :EIG01286: 4.9685873 4.9730518 4.9747504 4.9748739 4.9792794 :EIG01291: 4.9828878 4.9849003 4.9920835 4.9931206 4.9961822 :EIG01296: 4.9972563 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2718840 -6.2718840 -6.2718822 -6.2718822 -6.2718806 -6.2718806 -6.2718804 -6.2718804 -6.2715743 -6.2715743 -6.2715742 -6.2715742 -6.2715735 -6.2715735 -6.2715735 -6.2715735 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.262866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.054914.0457 1.0351 1.0352 1.0326 0.6816 1.2614 0.7044 1.2893 1.2895 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: 2.0253 -6.1667 5.8363 -3.0929 0.2113 -0.3990 14.0007 -3.6504 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: 0.1455 0.2141 0.1460 0.2435 4.8436 0.4468 0.0450 0.2754 QXX QXY QYY QZZ UP TO R :VZZ001: 0.10359 -0.00216 0.09673 -0.20033 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.262868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.054914.0457 1.0351 1.0352 1.0326 0.6816 1.2614 0.7044 1.2893 1.2895 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: 2.0253 -6.1668 5.8363 -3.0929 0.2119 -0.3979 14.0007 -3.6504 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: 0.1455 0.2142 0.1460 0.2434 4.8430 0.4468 0.0450 0.2752 QXX QXY QYY QZZ UP TO R :VZZ002: 0.10412 0.00148 0.09482 -0.19894 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504376 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1608 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8997 5.2155 -0.5879 0.0119 -0.3615 0.0017 -0.4867 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: 0.0323 0.3203 0.1653 0.3180 0.1489 0.3031 0.0123 0.3034 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09532 -3.28650 3.11495 -6.21027 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504159 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9138 -1.8998 5.2158 -0.5882 0.0119 -0.3613 0.0017 -0.4855 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: 0.0323 0.3161 0.1650 0.3178 0.1484 0.3037 0.0123 0.3043 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09828 -3.25796 3.08824 -6.18652 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504508 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1608 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8997 5.2156 -0.5879 0.0118 -0.3625 0.0017 -0.4866 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: 0.0323 0.3199 0.1653 0.3178 0.1489 0.3029 0.0123 0.3033 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09711 3.28608 3.11389 -6.21100 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504216 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9138 -1.8999 5.2158 -0.5882 0.0119 -0.3614 0.0017 -0.4872 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 0.3163 0.1651 0.3180 0.1485 0.3038 0.0123 0.3041 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10044 3.25684 3.08648 -6.18692 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481663 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7910 0.0137 0.0033 1.3124 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1663 -0.1306 0.0027 -1.2194 0.0007 -1.6418 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: 0.0328 0.2354 3.6247 0.2809 0.0111 0.4050 0.0026 0.4169 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67564 -0.04919 -3.69109 7.36673 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481605 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1956 0.0105 0.0010 0.0004 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: 1.6400 -0.6874 0.1682 -0.1294 0.0027 -1.2221 0.0007 -1.6385 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: 0.0328 0.2328 3.6226 0.2788 0.0110 0.4043 0.0026 0.4168 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66152 -0.07840 -3.65526 7.31677 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481688 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7910 0.0137 0.0033 1.3124 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1661 -0.1307 0.0027 -1.2181 0.0007 -1.6404 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: 0.0329 0.2351 3.6249 0.2808 0.0111 0.4049 0.0026 0.4168 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67523 0.07872 -3.69025 7.36548 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481631 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1956 0.0105 0.0010 0.0004 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: 1.6400 -0.6874 0.1665 -0.1306 0.0027 -1.2233 0.0007 -1.6398 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: 0.0329 0.2334 3.6243 0.2789 0.0111 0.4045 0.0026 0.4169 QXX QXY QYY QZZ UP TO R :VZZ010: -3.65935 0.05126 -3.65600 7.31535 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611640 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8957 0.0362 0.0092 1.2998 1.2998 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6319 -0.7970 0.2263 -0.1614 0.0066 -1.5764 0.0016 -2.3692 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: 0.0352 0.2693 3.6694 0.2954 0.0296 0.4510 0.0076 0.4155 QXX QXY QYY QZZ UP TO R :VZZ011: 3.11320 8.33766 3.11252 -6.22573 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611635 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8957 0.0362 0.0092 1.2998 1.2998 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6319 -0.7970 0.2269 -0.1610 0.0066 -1.5764 0.0016 -2.3695 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: 0.0352 0.2688 3.6689 0.2952 0.0296 0.4510 0.0076 0.4155 QXX QXY QYY QZZ UP TO R :VZZ012: 3.11348 8.33726 3.11275 -6.22622 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.009019 :SUM : SUM OF EIGENVALUES = -751.123071031 :XSUM : SUM OF EIGENVALUES = -751.647747816 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3365975014 Phidc= 94.0473336134 Eimp-TrlogGimp= -43.1344601296 Tr(Sigma*G)/2-Phidc= -50.710736112 = 17.5623939499 sum_i Sigma_oo(i)*n(i)/2= 43.5770337765 *n/2= 44.2814027576 :EORB -29.8173654808 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.507490450 0.000000000 0.000000000 16.507490450 :1S 001: 1S -5586.623020594 Ry :2S 001: 2S -975.814853078 Ry :2PP001: 2P* -934.595269249 Ry :2P 001: 2P -814.950638842 Ry :3S 001: 3S -227.534627405 Ry :3PP001: 3P* -209.096930704 Ry :3P 001: 3P -182.897523659 Ry :3DD001: 3D* -152.169238419 Ry :3D 001: 3D -146.508533437 Ry :4S 001: 4S -47.830208870 Ry :4PP001: 4P* -40.054015475 Ry :4P 001: 4P -33.857543281 Ry :4DD001: 4D* -21.126023686 Ry :4D 001: 4D -19.975873144 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.361869460 0.000000000 0.000000000 -16.361869460 :1S 002: 1S -5586.623049273 Ry :2S 002: 2S -975.814882755 Ry :2PP002: 2P* -934.595298697 Ry :2P 002: 2P -814.950668435 Ry :3S 002: 3S -227.534657102 Ry :3PP002: 3P* -209.096960510 Ry :3P 002: 3P -182.897553162 Ry :3DD002: 3D* -152.169268316 Ry :3D 002: 3D -146.508563281 Ry :4S 002: 4S -47.830229150 Ry :4PP002: 4P* -40.054035566 Ry :4P 002: 4P -33.857561820 Ry :4DD002: 4D* -21.126041794 Ry :4D 002: 4D -19.975890770 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 62.247890600 0.000000000 0.000000000 -62.247890600 :1S 003: 1S -1169.797948422 Ry :2S 003: 2S -157.408668416 Ry :2PP003: 2P* -143.146908812 Ry :2P 003: 2P -138.118900851 Ry :3S 003: 3S -23.407687641 Ry :3PP003: 3P* -18.228909294 Ry :3P 003: 3P -17.458151950 Ry :3DD003: 3D* -8.371309272 Ry :3D 003: 3D -8.236817416 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 72.026290037 0.000000000 0.000000000 -72.026290037 :1S 004: 1S -1169.798206681 Ry :2S 004: 2S -157.408943538 Ry :2PP004: 2P* -143.147182441 Ry :2P 004: 2P -138.119174781 Ry :3S 004: 3S -23.407965265 Ry :3PP004: 3P* -18.229187131 Ry :3P 004: 3P -17.458429990 Ry :3DD004: 3D* -8.371588644 Ry :3D 004: 3D -8.237096862 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 62.199908612 0.000000000 0.000000000 -62.199908612 :1S 005: 1S -1169.797941083 Ry :2S 005: 2S -157.408661580 Ry :2PP005: 2P* -143.146901916 Ry :2P 005: 2P -138.118893966 Ry :3S 005: 3S -23.407681557 Ry :3PP005: 3P* -18.228903224 Ry :3P 005: 3P -17.458145920 Ry :3DD005: 3D* -8.371303286 Ry :3D 005: 3D -8.236811445 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 72.178063815 0.000000000 0.000000000 -72.178063815 :1S 006: 1S -1169.798291574 Ry :2S 006: 2S -157.409024241 Ry :2PP006: 2P* -143.147263806 Ry :2P 006: 2P -138.119256032 Ry :3S 006: 3S -23.408039242 Ry :3PP006: 3P* -18.229261127 Ry :3P 006: 3P -17.458503771 Ry :3DD006: 3D* -8.371662459 Ry :3D 006: 3D -8.237170600 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.162092560 0.000000000 0.000000000 -274.162092560 :1S 007: 1S -36.558629745 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.381512414 0.000000000 0.000000000 -273.381512414 :1S 008: 1S -36.558824990 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.161180699 0.000000000 0.000000000 -274.161180699 :1S 009: 1S -36.558649051 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.373842101 0.000000000 0.000000000 -273.373842101 :1S 010: 1S -36.558850426 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.553774204 153.830649259 -153.831212603 -1.316832638 :1S 011: 1S -36.613559582 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.565628349 153.840325204 -153.838237083 1.324307820 :1S 012: 1S -36.613567014 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7701.932588 0.000000 5496468.658172 5504170.590760 :RTO002: 2 7701.929961 0.000000 5496468.666973 5504170.596935 :RTO003: 3 163.908911 0.000000 72195.827940 72359.736851 :RTO004: 4 163.932388 0.000000 72195.827075 72359.759463 :RTO005: 5 163.908646 0.000000 72195.827879 72359.736525 :RTO006: 6 163.933007 0.000000 72195.827489 72359.760497 :RTO007: 7 15.099554 0.000000 304.081850 319.181404 :RTO008: 8 15.100760 0.000000 304.081761 319.182521 :RTO009: 9 15.099806 0.000000 304.081855 319.181661 :RTO010: 10 15.100882 0.000000 304.081763 319.182645 :RTO011: 11 14.906472 0.000000 304.063077 318.969549 :RTO012: 12 14.906371 0.000000 304.063076 318.969446 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3453899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628519 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628543 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041807 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039633 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5043120 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040203 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816625 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4816054 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816885 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4816306 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116400 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116345 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00666 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3403470 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2630837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2630867 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039673 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041945 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039190 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816404 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815851 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816372 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815801 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115107 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6115084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003288 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002743 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000087 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000159 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000888 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000865 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000311 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000266 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000515 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000514 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001434 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001406 :DIS : CHARGE DISTANCE ( 0.0003288 for atom 1 spin 1) 0.0001094 :BIG check (qbig,qrms,qtot) 0.110D-03 0.101D-03 0.109D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.116207578295081E-010 56 :PLANE: INTERSTITIAL TOTAL 102.89158 DISTAN 0.155D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.278D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.201D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.687D-01 0.200D+00 0.139D+00 0.687D-01 :DIRM : MEMORY 2/8 RESCALE 2.009 RED 0.405 PRED 0.294 NEXT 0.721 :INFO : DMIXM and Projections 0.687D-01 0.721D+00 :DIRP : |BROYD|= 0.901D-04 |PRATT|= 0.285D-03 ANGLE= 21.0 DEGREES :DIRB : |BROYD|= 0.193D-03 |PRATT|= 0.561D-03 ANGLE= 35.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3403523 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2630807 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2630838 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041852 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039724 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041947 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039186 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816374 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815865 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816368 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815805 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115119 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6115058 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.59167204 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.418 0.000 0.000 -4.418 partial forces :FOR002: 2.ATOM 4.388 0.000 0.000 4.388 partial forces :FOR003: 3.ATOM 4.337 0.000 0.000 -4.337 partial forces :FOR004: 4.ATOM 4.561 0.000 0.000 -4.561 partial forces :FOR005: 5.ATOM 4.338 0.000 0.000 -4.338 partial forces :FOR006: 6.ATOM 4.531 0.000 0.000 -4.531 partial forces :FOR007: 7.ATOM 90.034 0.000 0.000 90.034 partial forces :FOR008: 8.ATOM 89.231 0.000 0.000 89.231 partial forces :FOR009: 9.ATOM 90.040 0.000 0.000 90.040 partial forces :FOR010: 10.ATOM 89.205 0.000 0.000 89.205 partial forces :FOR011: 11.ATOM 78.768 -55.694 55.698 0.543 partial forces :FOR012: 12.ATOM 78.756 -55.690 55.684 -0.568 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.418 partial forces :FCA002: 2.ATOM 0.000 0.000 4.388 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.337 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.561 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.338 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.531 partial forces :FCA007: 7.ATOM 0.000 0.000 90.034 partial forces :FCA008: 8.ATOM 0.000 0.000 89.231 partial forces :FCA009: 9.ATOM 0.000 0.000 90.040 partial forces :FCA010: 10.ATOM 0.000 0.000 89.205 partial forces :FCA011: 11.ATOM -55.694 55.698 0.543 partial forces :FCA012: 12.ATOM -55.690 55.684 -0.568 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.417687846 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.387665969 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.336692515 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.560620984 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.338294788 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.531377524 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.033642027 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.231225275 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.040101124 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.204757227 partial forces :FGL011: 11.ATOM -55.694045475 55.698277787 0.542539387 partial forces :FGL012: 12.ATOM -55.690457331 55.683897788 -0.567618001 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE142:142. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83865E-01 :EFG001: EFG = -0.56899 *10**21 V / m**2 V20 TOT/SRF= -0.49276 -0.09862 V22 TOT/SRF= 0.00346 0.00003 V22M TOT/SRF= -0.00254 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28795 -0.00254 0.00000 0.28879 0.00000 0.00000 -0.00254 0.28103 0.00000 0.00000 0.28020 0.00000 0.00000 0.00000 -0.56899 0.00000 0.00000 -0.56899 MAIN DIRECTIONS OF THE EFG 1.0000 0.3281 0.0000 -0.3281 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.2 :ETA001: ASYMM. ETA = 0.01509 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83864E-01 :EFG002: EFG = -0.56700 *10**21 V / m**2 V20 TOT/SRF= -0.49104 -0.09862 V22 TOT/SRF= 0.00528 0.00002 V22M TOT/SRF= 0.00101 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28878 0.00101 0.00000 0.28888 0.00000 0.00000 0.00101 0.27822 0.00000 0.00000 0.27812 0.00000 0.00000 0.00000 -0.56700 0.00000 0.00000 -0.56700 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0945 0.0000 0.0945 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 5.4 :ETA002: ASYMM. ETA = 0.01897 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25184E+00 :EFG003: EFG = 6.42201 *10**21 V / m**2 V20 TOT/SRF= -5.39405 -0.03090 V22 TOT/SRF= -0.01027 -0.00007 V22M TOT/SRF= -3.30774 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10399 -3.30774 0.00000 -0.19350 0.00000 0.00000 -3.30774 3.12452 0.00000 0.00000 6.42201 0.00000 0.00000 0.00000 -6.22851 0.00000 0.00000 -6.22851 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9969 0.0000 0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93974 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25156E+00 :EFG004: EFG = 6.38144 *10**21 V / m**2 V20 TOT/SRF= -5.37502 -0.03091 V22 TOT/SRF= 0.00553 0.00008 V22M TOT/SRF= -3.27816 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10880 -3.27816 0.00000 6.38144 0.00000 0.00000 -3.27816 3.09774 0.00000 0.00000 -0.17490 0.00000 0.00000 0.00000 -6.20654 0.00000 0.00000 -6.20654 MAIN DIRECTIONS OF THE EFG 1.0000 0.9983 0.0000 -0.9983 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94519 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25183E+00 :EFG005: EFG = 6.42201 *10**21 V / m**2 V20 TOT/SRF= -5.39447 -0.03091 V22 TOT/SRF= -0.00864 -0.00007 V22M TOT/SRF= 3.30749 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10586 3.30749 0.00000 -0.19301 0.00000 0.00000 3.30749 3.12314 0.00000 0.00000 6.42201 0.00000 0.00000 0.00000 -6.22900 0.00000 0.00000 -6.22900 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.93989 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25152E+00 :EFG006: EFG = 6.38079 *10**21 V / m**2 V20 TOT/SRF= -5.37548 -0.03092 V22 TOT/SRF= 0.00732 0.00008 V22M TOT/SRF= 3.27725 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11086 3.27725 0.00000 6.38079 0.00000 0.00000 3.27725 3.09621 0.00000 0.00000 -0.17372 0.00000 0.00000 0.00000 -6.20707 0.00000 0.00000 -6.20707 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94555 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69539E+00 :EFG007: EFG = 8.06177 *10**21 V / m**2 V20 TOT/SRF= 6.98170 0.56482 V22 TOT/SRF= 0.00901 -0.00002 V22M TOT/SRF= -0.05013 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02187 -0.05013 0.00000 -3.97995 0.00000 0.00000 -0.05013 -4.03990 0.00000 0.00000 -4.08182 0.00000 0.00000 0.00000 8.06177 0.00000 0.00000 8.06177 MAIN DIRECTIONS OF THE EFG 1.0000 0.8363 0.0000 -0.8363 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 39.9 :ETA007: ASYMM. ETA = 0.01264 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69517E+00 :EFG008: EFG = 8.01346 *10**21 V / m**2 V20 TOT/SRF= 6.93986 0.56440 V22 TOT/SRF= -0.00434 0.00007 V22M TOT/SRF= -0.07943 -0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01107 -0.07943 0.00000 -4.08628 0.00000 0.00000 -0.07943 -4.00239 0.00000 0.00000 -3.92718 0.00000 0.00000 0.00000 8.01346 0.00000 0.00000 8.01346 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9468 0.0000 0.9468 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.4 :ETA008: ASYMM. ETA = 0.01985 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69537E+00 :EFG009: EFG = 8.06100 *10**21 V / m**2 V20 TOT/SRF= 6.98103 0.56480 V22 TOT/SRF= 0.00899 -0.00002 V22M TOT/SRF= 0.07959 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02151 0.07959 0.00000 -3.95040 0.00000 0.00000 0.07959 -4.03949 0.00000 0.00000 -4.11060 0.00000 0.00000 0.00000 8.06100 0.00000 0.00000 8.06100 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8934 0.0000 0.8934 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.8 :ETA009: ASYMM. ETA = 0.01987 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69514E+00 :EFG010: EFG = 8.01249 *10**21 V / m**2 V20 TOT/SRF= 6.93902 0.56439 V22 TOT/SRF= -0.00311 0.00011 V22M TOT/SRF= 0.05194 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00936 0.05194 0.00000 -4.05828 0.00000 0.00000 0.05194 -4.00313 0.00000 0.00000 -3.95421 0.00000 0.00000 0.00000 8.01249 0.00000 0.00000 8.01249 MAIN DIRECTIONS OF THE EFG 1.0000 0.9418 0.0000 -0.9418 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.3 :ETA010: ASYMM. ETA = 0.01299 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54907E+00 :EFG011: EFG = 12.85375 *10**21 V / m**2 V20 TOT/SRF= -5.99721 -0.55147 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39117 0.95581 V21 TOT/SRF= 0.05730 0.00069 V21M TOT/SRF= -0.11901 -0.00159 3.46283 9.39117 0.05730 12.85375 0.00000 0.00000 9.39117 3.46216 -0.11901 0.00000 -5.91331 0.00000 0.05730 -0.11901 -6.92499 0.00000 0.00000 -6.94044 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0856 1.0000 -0.9995 0.0887 -0.0031 0.1742 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07991 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54906E+00 :EFG012: EFG = 12.85346 *10**21 V / m**2 V20 TOT/SRF= -5.99761 -0.55147 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39066 0.95580 V21 TOT/SRF= -0.05917 -0.00071 V21M TOT/SRF= 0.11650 0.00157 3.46307 9.39066 -0.05917 12.85346 0.00000 0.00000 9.39066 3.46237 0.11650 0.00000 -5.91270 0.00000 -0.05917 0.11650 -6.92545 0.00000 0.00000 -6.94076 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0853 1.0000 -0.9995 -0.0882 0.0029 -0.1734 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07998 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.981613853 0.000000000 0.000000000 -20.981613853 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.917156292 0.000000000 0.000000000 20.917156292 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.818769013 0.000000000 0.000000000 57.818769013 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 67.372445569 0.000000000 0.000000000 67.372445569 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.811163262 0.000000000 0.000000000 57.811163262 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 67.575207460 0.000000000 0.000000000 67.575207460 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.215880946 0.000000000 0.000000000 364.215880946 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.630471344 0.000000000 0.000000000 362.630471344 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.213215795 0.000000000 0.000000000 364.213215795 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.590662973 0.000000000 0.000000000 362.590662973 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.342674710 -209.538761278 209.545014578 1.837183014 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.340422428 -209.545068449 209.535113077 -1.883252808 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230831E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230831E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230843E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230843E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505391E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505391E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502020E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502020E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505360E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505360E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501984E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501984E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467432E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467432E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491228E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491228E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467414E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467414E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491709E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491709E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347566E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347566E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347559E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347559E-02 :DEN : DENSITY INTEGRAL = -154649.88027255 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65266 0.65266 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05614 -1.05612 :VZERO:v0,v0c,v0x 0.18799 0.65266 -0.46467 v5,v5c,v5x 0.18799 0.65266 -0.46467 :VZERY:v0,v0c,v0x -1.99227 -1.05614 -0.93613 v5,v5c,v5x -1.99226 -1.05612 -0.93613 :VZERX:v0,v0c,v0x -0.09592 0.50960 -0.60552 v5,v5c,v5x -0.09592 0.50960 -0.60552 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3082 E(BOTTOM)= -6.491 E(TOP)= -6.125 4 5 158 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1644 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 145 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6553 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 146 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.545 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3082 E(BOTTOM)= -6.491 E(TOP)= -6.125 4 5 155 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1644 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6553 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 147 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.545 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 172 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 179 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 170 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9612 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 167 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 199 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 208 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 206 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 198 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2718890 -6.2718872 -6.2718856 -6.2718854 -6.2715793 :EIG00006: -6.2715792 -6.2715785 -6.2715785 -3.6586543 -3.6586524 :EIG00011: -3.6586511 -3.6586502 -3.6586429 -3.6586412 -3.6586282 :EIG00016: -3.6586182 -3.6585998 -3.6585968 -3.6585831 -3.6585790 :EIG00021: -3.6585754 -3.6585736 -3.6585633 -3.6585606 -3.6569431 :EIG00026: -3.6568944 -3.6568824 -3.6568590 -3.6568561 -3.6568541 :EIG00031: -3.6568508 -3.6568331 -3.6509089 -3.6509056 -3.6508845 :EIG00036: -3.6508807 -3.6508619 -3.6508587 -3.6508353 -3.6508342 :EIG00041: -3.6499923 -3.6499874 -3.6499764 -3.6499750 -3.6499691 :EIG00046: -3.6499667 -3.6499624 -3.6499554 -3.6499545 -3.6499424 :EIG00051: -3.6499318 -3.6499301 -3.6499223 -3.6499194 -3.6499162 :EIG00056: -3.6499153 -3.6407452 -3.6407423 -3.6407338 -3.6407290 :EIG00061: -3.6407091 -3.6407083 -3.6407060 -3.6406931 -3.1009965 :EIG00066: -3.1009907 -3.1009699 -3.1009670 -3.1009573 -3.1009518 :EIG00071: -3.1009506 -3.1009481 -3.0995578 -3.0995487 -3.0995340 :EIG00076: -3.0995323 -3.0995314 -3.0995246 -3.0995135 -3.0994999 :EIG00081: -3.0895759 -3.0895568 -3.0895523 -3.0895494 -3.0894893 :EIG00086: -3.0894892 -3.0894757 -3.0894757 -1.9095263 -1.9092242 :EIG00091: -1.9087147 -1.9082508 -1.9053694 -1.9049181 -1.9045102 :EIG00096: -1.9044261 -1.9043472 -1.9043302 -1.9042200 -1.9039963 :EIG00101: -1.9032424 -1.9032395 -1.9032363 -1.9032353 -0.8798510 :EIG00106: -0.8790028 -0.8778196 -0.8769977 -0.8158874 -0.8158856 :EIG00111: -0.8157974 -0.8157944 -0.7857954 -0.7857632 -0.7857375 :EIG00116: -0.7856518 -0.7846292 -0.7846133 -0.7845255 -0.7845221 :EIG00121: -0.7255443 -0.7240262 -0.7193024 -0.7192890 -0.7191519 :EIG00126: -0.7178723 -0.7178713 -0.7109378 -0.7016098 -0.6987675 :EIG00131: -0.6987660 -0.6972329 -0.6972319 -0.6972140 -0.6955611 :EIG00136: -0.6949982 -0.6135913 -0.6135899 -0.6108356 -0.6108219 :EIG00141: -0.6059693 -0.6059446 -0.6003500 -0.6003400 -0.5956858 :EIG00146: -0.5956700 -0.5937328 -0.5936874 -0.5915250 -0.5914990 :EIG00151: -0.5900480 -0.5899894 -0.5873971 -0.5873877 -0.5852838 :EIG00156: -0.5851685 -0.5817965 -0.5814078 -0.5811047 -0.5791625 :EIG00161: -0.5756815 -0.5741667 -0.5717252 -0.5708136 -0.5707534 :EIG00166: -0.5704299 -0.5699039 -0.5688680 -0.5687472 -0.5681096 :EIG00171: -0.5678652 -0.5655961 -0.5649984 -0.5635997 -0.5635109 :EIG00176: -0.5622554 -0.5621177 -0.5618442 -0.5618163 -0.5611140 :EIG00181: -0.5489756 -0.5436152 -0.5433829 -0.5421356 -0.0297863 :EIG00186: -0.0297808 -0.0297597 -0.0297574 -0.0245880 -0.0245852 :EIG00191: -0.0245610 -0.0245474 0.0719728 0.0719745 0.0734929 :EIG00196: 0.0735073 0.1554992 0.1555120 0.1565130 0.1565610 :EIG00201: 0.1584970 0.1585371 0.1595243 0.1595319 0.1845528 :EIG00206: 0.1847906 0.1867377 0.1890786 0.1927662 0.1927675 :EIG00211: 0.1962811 0.1962819 0.2041354 0.2043513 0.2049883 :EIG00216: 0.2057274 0.2083825 0.2087398 0.2093144 0.2097528 :EIG00221: 0.2448096 0.2538750 0.2641367 0.2684232 0.2894282 :EIG00226: 0.2895615 0.2899056 0.2900989 0.2906142 0.2910228 :EIG00231: 0.2916626 0.2930538 0.3314138 0.3319267 0.3356850 :EIG00236: 0.3372862 0.3498325 0.3505284 0.3515720 0.3524749 :EIG00241: 0.3586686 0.3586998 0.3616736 0.3617750 0.3617880 :EIG00246: 0.3631590 0.3637940 0.3645447 0.3654662 0.3666147 :EIG00251: 0.3753280 0.3824111 0.3828177 0.3829860 0.3838922 :EIG00256: 0.3843850 0.3904714 0.3943895 0.3956901 0.3965665 :EIG00261: 0.3982687 0.3991936 0.4003879 0.4011149 0.4019181 :EIG00266: 0.4034143 0.4136252 0.4165829 0.4170916 0.4195453 :EIG00271: 0.4216345 0.4219884 0.4229830 0.4232280 0.4258519 :EIG00276: 0.4259156 0.4259815 0.4262187 0.4299834 0.4306700 :EIG00281: 0.4375498 0.4375899 0.4448047 0.4448248 0.5123539 :EIG00286: 0.5124278 0.5195022 0.5196584 0.5288976 0.5291889 :EIG00291: 0.5345903 0.5348375 0.5454275 0.5454301 0.5459430 :EIG00296: 0.5459740 0.6131367 0.6131986 0.6133673 0.6140731 :EIG00301: 0.6153157 0.6162065 0.6164796 0.6167161 0.6870699 :EIG00306: 0.6870777 0.6879798 0.6880063 0.7262278 0.7314715 :EIG00311: 0.7343419 0.7344914 0.7960117 0.8046974 0.8080774 :EIG00316: 0.8181840 0.8194871 0.8290668 0.8374686 0.8376716 :EIG00321: 0.8398714 0.8401631 0.8429365 0.8563334 0.8762112 :EIG00326: 0.8762490 0.8927698 0.8928424 0.9194645 0.9195740 :EIG00331: 0.9196593 0.9363927 0.9431012 0.9436709 0.9458307 :EIG00336: 0.9563156 0.9648177 0.9690415 0.9873137 0.9996484 :EIG00341: 0.9997276 0.9997984 1.0000451 1.0021901 1.0113369 :EIG00346: 1.0241331 1.0258177 1.0260380 1.0269017 1.0278267 :EIG00351: 1.0386928 1.0412025 1.0424558 1.0441790 1.0494619 :EIG00356: 1.0528197 1.0536825 1.0539387 1.0556378 1.0570665 :EIG00361: 1.0572731 1.0573158 1.0573846 1.0586088 1.0638533 :EIG00366: 1.0724145 1.0780733 1.0803596 1.0914753 1.0915660 :EIG00371: 1.1145244 1.1150221 1.1248076 1.1338119 1.1437893 :EIG00376: 1.1498540 1.1625901 1.1635439 1.1811414 1.1841365 :EIG00381: 1.1860096 1.1860298 1.1888175 1.1908233 1.1958281 :EIG00386: 1.1960488 1.2008090 1.2014608 1.2040626 1.2094696 :EIG00391: 1.2104784 1.2122066 1.2132450 1.2178249 1.2198853 :EIG00396: 1.2201775 1.2283968 1.2286367 1.2287142 1.2333466 :EIG00401: 1.2335689 1.2341748 1.2363439 1.2369336 1.2401665 :EIG00406: 1.2481581 1.2504163 1.2534004 1.2842684 1.2844154 :EIG00411: 1.3133326 1.3198052 1.3202188 1.3251245 1.3278934 :EIG00416: 1.3280481 1.3316110 1.3368905 1.3645697 1.3670028 :EIG00421: 1.3710485 1.3760034 1.3787574 1.3792128 1.3793047 :EIG00426: 1.4055459 1.4064365 1.4292619 1.4650207 1.4652659 :EIG00431: 1.4766121 1.4768666 1.4774133 1.4775105 1.4883702 :EIG00436: 1.4893990 1.4985831 1.5119244 1.5141484 1.5229729 :EIG00441: 1.5233047 1.5310847 1.5418053 1.5422731 1.5438536 :EIG00446: 1.5458350 1.5466475 1.5628394 1.5775815 1.5834849 :EIG00451: 1.5911420 1.5942151 1.6023319 1.6027451 1.6041358 :EIG00456: 1.6045928 1.6087027 1.6145257 1.6148620 1.6182035 :EIG00461: 1.6231149 1.6244967 1.6257054 1.6258116 1.6406854 :EIG00466: 1.6430915 1.6598836 1.6638262 1.6740787 1.6861948 :EIG00471: 1.6960047 1.6983807 1.7067823 1.7162832 1.7209687 :EIG00476: 1.7215468 1.7223186 1.7298079 1.7306252 1.7512890 :EIG00481: 1.7597733 1.7642649 1.7700158 1.8000305 1.8145160 :EIG00486: 1.8177506 1.8356503 1.8357400 1.8420156 1.8422326 :EIG00491: 1.8622604 1.8624482 1.8734116 1.8755018 1.8895587 :EIG00496: 1.9007279 1.9007715 1.9106059 1.9152648 1.9204205 :EIG00501: 1.9365789 1.9471800 1.9521620 1.9554541 1.9579433 :EIG00506: 1.9602860 1.9622741 1.9670191 1.9751550 1.9768597 :EIG00511: 1.9769580 2.0042050 2.0173457 2.0231451 2.0246421 :EIG00516: 2.0284279 2.0358496 2.0368210 2.0368947 2.0473411 :EIG00521: 2.0562569 2.0567639 2.0572829 2.0643754 2.0669268 :EIG00526: 2.0696111 2.0722249 2.0724789 2.0786720 2.0805084 :EIG00531: 2.0814863 2.0828346 2.0860946 2.0863220 2.0873728 :EIG00536: 2.0898725 2.0968531 2.0970268 2.1090759 2.1143981 :EIG00541: 2.1200156 2.1288589 2.1349983 2.1373564 2.1386687 :EIG00546: 2.1392711 2.1412011 2.1450987 2.1463437 2.1516079 :EIG00551: 2.1528687 2.1536542 2.1566695 2.1593739 2.1617073 :EIG00556: 2.1620620 2.1634583 2.1689005 2.1693211 2.1697953 :EIG00561: 2.1715392 2.1746191 2.1816096 2.1833630 2.1934430 :EIG00566: 2.1983893 2.1984352 2.2169164 2.2197524 2.2214821 :EIG00571: 2.2308886 2.2412261 2.2482595 2.2493795 2.2891857 :EIG00576: 2.2933797 2.2985782 2.3011198 2.3028176 2.3078996 :EIG00581: 2.3123223 2.3141367 2.3164848 2.3198859 2.3238376 :EIG00586: 2.3263335 2.3443183 2.3468831 2.3549843 2.3582857 :EIG00591: 2.3590160 2.3599017 2.3632790 2.3634858 2.3643036 :EIG00596: 2.3725748 2.3759580 2.3763609 2.3797940 2.3881066 :EIG00601: 2.3906662 2.3953192 2.4036738 2.4049414 2.4084697 :EIG00606: 2.4089232 2.4094673 2.4109111 2.4114372 2.4194687 :EIG00611: 2.4261887 2.4264497 2.4359540 2.4364750 2.4398302 :EIG00616: 2.4400743 2.4420337 2.4424261 2.4483783 2.4507476 :EIG00621: 2.4528451 2.4571009 2.4606977 2.4618034 2.4647583 :EIG00626: 2.4661642 2.4693129 2.4699811 2.4863250 2.4915222 :EIG00631: 2.4936342 2.4950323 2.4980182 2.5009586 2.5183943 :EIG00636: 2.5228886 2.5264710 2.5272331 2.5304346 2.5335784 :EIG00641: 2.5359859 2.5429734 2.5447142 2.5454316 2.5498889 :EIG00646: 2.5526076 2.5588011 2.5594585 2.5612640 2.5630723 :EIG00651: 2.5678736 2.5696795 2.5801876 2.5835892 2.5863707 :EIG00656: 2.5909747 2.6051771 2.6055662 2.6061260 2.6140741 :EIG00661: 2.6185521 2.6249517 2.6377714 2.6386059 2.6473714 :EIG00666: 2.6544064 2.6556675 2.6564567 2.6586197 2.6627773 :EIG00671: 2.6745793 2.6751552 2.6752080 2.6824646 2.6853650 :EIG00676: 2.6869603 2.6875629 2.6889482 2.7176592 2.7228976 :EIG00681: 2.7252593 2.7257429 2.7315569 2.7344910 2.7356246 :EIG00686: 2.7509690 2.7553406 2.7571924 2.7595280 2.7626773 :EIG00691: 2.7661508 2.7663114 2.7664926 2.7671476 2.7687007 :EIG00696: 2.7721899 2.7774367 2.7777784 2.7914517 2.7950934 :EIG00701: 2.7967832 2.8019941 2.8071693 2.8104163 2.8157650 :EIG00706: 2.8168582 2.8196476 2.8301420 2.8309226 2.8313392 :EIG00711: 2.8339479 2.8374074 2.8402009 2.8420020 2.8434759 :EIG00716: 2.8442094 2.8481799 2.8489671 2.8503027 2.8575574 :EIG00721: 2.8603759 2.8618175 2.8703829 2.8789154 2.8874547 :EIG00726: 2.8953411 2.8986232 2.8998392 2.9091506 2.9096010 :EIG00731: 2.9170711 2.9173806 2.9177871 2.9202486 2.9244641 :EIG00736: 2.9247285 2.9279291 2.9350018 2.9439169 2.9506730 :EIG00741: 2.9519454 2.9531756 2.9534989 2.9593267 2.9643649 :EIG00746: 2.9724529 2.9772692 2.9793305 2.9903031 2.9951667 :EIG00751: 3.0067607 3.0223807 3.0271678 3.0285179 3.0307564 :EIG00756: 3.0342697 3.0355823 3.0374938 3.0451137 3.0481727 :EIG00761: 3.0499855 3.0524624 3.0558278 3.0582860 3.0626488 :EIG00766: 3.0711403 3.0720842 3.0815937 3.0826353 3.0856420 :EIG00771: 3.0921779 3.0940250 3.0981054 3.1059615 3.1083153 :EIG00776: 3.1160280 3.1169776 3.1185122 3.1225263 3.1241995 :EIG00781: 3.1252408 3.1320944 3.1329092 3.1413671 3.1447617 :EIG00786: 3.1476697 3.1493757 3.1504327 3.1568499 3.1628517 :EIG00791: 3.1640186 3.1666921 3.1677723 3.1717498 3.1722944 :EIG00796: 3.1738779 3.1760603 3.1824776 3.1856299 3.1868411 :EIG00801: 3.1894991 3.1939797 3.1950947 3.2038459 3.2055338 :EIG00806: 3.2056260 3.2193482 3.2239127 3.2262867 3.2288217 :EIG00811: 3.2307655 3.2376433 3.2433814 3.2443210 3.2455714 :EIG00816: 3.2516370 3.2528531 3.2571240 3.2588699 3.2761178 :EIG00821: 3.2783125 3.2839617 3.2912839 3.2951072 3.2983109 :EIG00826: 3.3054039 3.3128474 3.3171037 3.3300609 3.3569098 :EIG00831: 3.3658652 3.3716747 3.3738889 3.3787997 3.3799243 :EIG00836: 3.3841641 3.3875497 3.3878740 3.3882281 3.3974289 :EIG00841: 3.4015807 3.4025010 3.4110786 3.4124128 3.4145931 :EIG00846: 3.4206232 3.4317874 3.4337236 3.4355408 3.4355597 :EIG00851: 3.4454993 3.4479028 3.4494581 3.4506864 3.4563219 :EIG00856: 3.4586404 3.4588120 3.4643675 3.4668105 3.4694308 :EIG00861: 3.4719252 3.4769464 3.4806886 3.4890098 3.4955581 :EIG00866: 3.4977047 3.5012374 3.5021752 3.5031332 3.5068621 :EIG00871: 3.5083490 3.5083508 3.5135886 3.5155343 3.5206800 :EIG00876: 3.5229633 3.5234473 3.5241157 3.5260872 3.5407891 :EIG00881: 3.5473118 3.5498222 3.5523164 3.5584155 3.5587743 :EIG00886: 3.5622696 3.5663662 3.5677857 3.5759761 3.5764846 :EIG00891: 3.5782888 3.5815946 3.5864974 3.5929387 3.5934111 :EIG00896: 3.6017917 3.6024676 3.6033630 3.6070052 3.6099804 :EIG00901: 3.6100559 3.6132225 3.6136634 3.6140255 3.6204979 :EIG00906: 3.6214138 3.6247300 3.6251466 3.6269680 3.6313586 :EIG00911: 3.6350103 3.6395387 3.6439433 3.6474007 3.6511580 :EIG00916: 3.6532131 3.6590225 3.6625843 3.6688218 3.6694992 :EIG00921: 3.6907322 3.6937076 3.6986486 3.7054852 3.7087997 :EIG00926: 3.7105947 3.7130407 3.7140239 3.7168715 3.7176263 :EIG00931: 3.7234980 3.7266199 3.7326192 3.7343000 3.7432893 :EIG00936: 3.7513905 3.7517621 3.7542948 3.7611180 3.7611820 :EIG00941: 3.7632479 3.7660715 3.7670648 3.7697857 3.7759951 :EIG00946: 3.7779132 3.7796846 3.7809060 3.7883883 3.7905301 :EIG00951: 3.7970204 3.7980739 3.8015685 3.8043077 3.8063860 :EIG00956: 3.8064947 3.8072900 3.8199532 3.8202944 3.8204878 :EIG00961: 3.8231912 3.8238100 3.8277860 3.8303693 3.8415056 :EIG00966: 3.8420713 3.8433181 3.8483805 3.8505386 3.8542808 :EIG00971: 3.8559605 3.8574808 3.8624199 3.8631170 3.8694389 :EIG00976: 3.8706608 3.8737509 3.8740763 3.8784261 3.8797883 :EIG00981: 3.8839640 3.8863284 3.8897539 3.8927451 3.8931890 :EIG00986: 3.8976372 3.9059146 3.9119179 3.9136721 3.9157413 :EIG00991: 3.9162004 3.9173267 3.9199679 3.9209519 3.9232056 :EIG00996: 3.9233035 3.9346124 3.9364389 3.9399940 3.9400099 :EIG01001: 3.9401310 3.9472982 3.9501181 3.9544210 3.9572109 :EIG01006: 3.9640442 3.9665371 3.9674697 3.9732012 3.9742297 :EIG01011: 3.9764719 3.9785271 3.9810735 3.9815134 3.9824419 :EIG01016: 3.9924471 3.9943602 3.9982479 3.9991892 4.0174425 :EIG01021: 4.0186625 4.0191868 4.0219659 4.0236076 4.0264400 :EIG01026: 4.0292852 4.0339509 4.0362779 4.0458460 4.0500824 :EIG01031: 4.0511246 4.0520982 4.0579176 4.0624213 4.0631185 :EIG01036: 4.0674928 4.0743275 4.0748293 4.0821407 4.0843701 :EIG01041: 4.0863706 4.0875141 4.0878274 4.0911710 4.0946068 :EIG01046: 4.1040406 4.1075167 4.1097145 4.1106028 4.1106327 :EIG01051: 4.1177937 4.1254333 4.1288256 4.1345742 4.1443372 :EIG01056: 4.1461984 4.1493487 4.1547705 4.1594284 4.1656243 :EIG01061: 4.1704365 4.1746598 4.1802694 4.1820841 4.1839705 :EIG01066: 4.1900112 4.1920457 4.1954086 4.1978269 4.1986114 :EIG01071: 4.2051310 4.2095328 4.2141646 4.2159497 4.2201020 :EIG01076: 4.2207039 4.2212312 4.2379811 4.2496237 4.2499560 :EIG01081: 4.2590031 4.2646618 4.2660269 4.2702577 4.2728391 :EIG01086: 4.2765025 4.2771053 4.2808873 4.2854934 4.2885043 :EIG01091: 4.2905804 4.2944663 4.2981937 4.2985061 4.3021070 :EIG01096: 4.3033810 4.3051466 4.3201842 4.3251378 4.3302272 :EIG01101: 4.3304023 4.3354218 4.3404778 4.3424886 4.3453819 :EIG01106: 4.3459881 4.3521538 4.3627072 4.3663461 4.3667457 :EIG01111: 4.3680866 4.3718808 4.3758151 4.3811892 4.3829556 :EIG01116: 4.3896537 4.3974168 4.3974430 4.4002370 4.4018852 :EIG01121: 4.4040345 4.4056831 4.4085194 4.4160118 4.4206859 :EIG01126: 4.4253136 4.4269974 4.4276133 4.4287356 4.4302094 :EIG01131: 4.4345126 4.4352109 4.4412712 4.4435284 4.4450795 :EIG01136: 4.4505888 4.4509510 4.4509969 4.4530730 4.4609338 :EIG01141: 4.4630845 4.4647510 4.4653786 4.4668158 4.4713759 :EIG01146: 4.4723301 4.4741167 4.4795183 4.4885235 4.4929481 :EIG01151: 4.4947820 4.4960022 4.5011726 4.5018059 4.5057775 :EIG01156: 4.5063081 4.5149798 4.5162642 4.5195740 4.5213392 :EIG01161: 4.5225118 4.5389593 4.5394094 4.5408203 4.5444786 :EIG01166: 4.5479032 4.5531251 4.5583697 4.5598105 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.262992 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.055114.0457 1.0351 1.0352 1.0326 0.6817 1.2614 0.7044 1.2894 1.2896 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: 2.0252 -6.1669 5.8364 -3.0928 0.1816 -0.4605 14.0007 -3.6504 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: 0.1456 0.2193 0.1459 0.2403 4.8734 0.4494 0.0450 0.2744 QXX QXY QYY QZZ UP TO R :VZZ001: 0.10736 -0.00232 0.10041 -0.20778 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.262998 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.055114.0457 1.0351 1.0352 1.0326 0.6817 1.2614 0.7044 1.2894 1.2895 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: 2.0252 -6.1669 5.8364 -3.0928 0.1826 -0.4581 14.0007 -3.6504 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: 0.1455 0.2198 0.1459 0.2399 4.8725 0.4494 0.0450 0.2739 QXX QXY QYY QZZ UP TO R :VZZ002: 0.10804 0.00155 0.09866 -0.20670 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504452 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1608 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9137 -1.8996 5.2164 -0.5878 0.0120 -0.3571 0.0017 -0.4863 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 0.3160 0.1645 0.3169 0.1487 0.3023 0.0123 0.3028 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09548 -3.28659 3.11496 -6.21044 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504215 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9139 -1.8997 5.2166 -0.5881 0.0120 -0.3573 0.0017 -0.4860 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: 0.0322 0.3126 0.1643 0.3168 0.1483 0.3028 0.0123 0.3035 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09825 -3.25814 3.08835 -6.18659 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504404 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3808 0.1608 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9137 -1.8996 5.2163 -0.5878 0.0120 -0.3578 0.0017 -0.4857 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 0.3155 0.1645 0.3166 0.1488 0.3021 0.0123 0.3028 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09736 3.28629 3.11413 -6.21150 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504254 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7309 0.0456 0.0360 0.0194 0.0319 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: 1.9139 -1.8998 5.2166 -0.5882 0.0120 -0.3575 0.0017 -0.4874 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: 0.0322 0.3127 0.1643 0.3167 0.1483 0.3028 0.0123 0.3031 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10048 3.25702 3.08656 -6.18705 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481708 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7910 0.0137 0.0033 1.3124 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6400 -0.6872 0.1660 -0.1310 0.0026 -1.2285 0.0007 -1.6532 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: 0.0328 0.2403 3.6250 0.2824 0.0111 0.4012 0.0026 0.4130 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67598 -0.04927 -3.69149 7.36748 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481652 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1956 0.0105 0.0010 0.0004 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: 1.6401 -0.6873 0.1683 -0.1294 0.0026 -1.2291 0.0007 -1.6482 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: 0.0328 0.2375 3.6225 0.2791 0.0111 0.4007 0.0026 0.4128 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66192 -0.07834 -3.65561 7.31753 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481704 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7910 0.0137 0.0033 1.3124 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6400 -0.6872 0.1663 -0.1307 0.0026 -1.2259 0.0007 -1.6502 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: 0.0328 0.2402 3.6247 0.2820 0.0111 0.4011 0.0026 0.4129 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67548 0.07866 -3.69054 7.36601 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481676 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7909 0.0137 0.0033 1.3122 1.3121 1.1956 0.0105 0.0010 0.0004 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: 1.6401 -0.6874 0.1667 -0.1306 0.0026 -1.2316 0.0007 -1.6507 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: 0.0328 0.2376 3.6242 0.2793 0.0111 0.4008 0.0026 0.4128 QXX QXY QYY QZZ UP TO R :VZZ010: -3.65965 0.05132 -3.65627 7.31592 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611697 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6318 -0.7970 0.2360 -0.1557 0.0063 -1.6311 0.0016 -2.4162 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: 0.0353 0.2705 3.6598 0.2922 0.0298 0.4580 0.0076 0.4211 QXX QXY QYY QZZ UP TO R :VZZ011: 3.11228 8.34043 3.11160 -6.22388 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611718 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6318 -0.7970 0.2363 -0.1555 0.0063 -1.6311 0.0016 -2.4166 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: 0.0353 0.2701 3.6595 0.2920 0.0298 0.4580 0.0076 0.4211 QXX QXY QYY QZZ UP TO R :VZZ012: 3.11261 8.34007 3.11188 -6.22448 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.011883 :SUM : SUM OF EIGENVALUES = -751.122420930 :XSUM : SUM OF EIGENVALUES = -751.651155093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3365406858 Phidc= 94.0616757637 Eimp-TrlogGimp= -43.1471320553 Tr(Sigma*G)/2-Phidc= -50.7251350779 = 17.5624257571 sum_i Sigma_oo(i)*n(i)/2= 43.5763308254 *n/2= 44.2882358495 :EORB -29.8258319174 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.554691871 0.000000000 0.000000000 16.554691871 :1S 001: 1S -5586.623027631 Ry :2S 001: 2S -975.814859617 Ry :2PP001: 2P* -934.595275910 Ry :2P 001: 2P -814.950645425 Ry :3S 001: 3S -227.534633088 Ry :3PP001: 3P* -209.096936441 Ry :3P 001: 3P -182.897529329 Ry :3DD001: 3D* -152.169244214 Ry :3D 001: 3D -146.508539206 Ry :4S 001: 4S -47.830214167 Ry :4PP001: 4P* -40.054020776 Ry :4P 001: 4P -33.857548568 Ry :4DD001: 4D* -21.126028964 Ry :4D 001: 4D -19.975878414 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.475550167 0.000000000 0.000000000 -16.475550167 :1S 002: 1S -5586.623067646 Ry :2S 002: 2S -975.814900671 Ry :2PP002: 2P* -934.595316732 Ry :2P 002: 2P -814.950686393 Ry :3S 002: 3S -227.534673543 Ry :3PP002: 3P* -209.096977088 Ry :3P 002: 3P -182.897569505 Ry :3DD002: 3D* -152.169285032 Ry :3D 002: 3D -146.508579930 Ry :4S 002: 4S -47.830241408 Ry :4PP002: 4P* -40.054047771 Ry :4P 002: 4P -33.857573453 Ry :4DD002: 4D* -21.126053284 Ry :4D 002: 4D -19.975902080 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 62.175212011 0.000000000 0.000000000 -62.175212011 :1S 003: 1S -1169.797940737 Ry :2S 003: 2S -157.408661193 Ry :2PP003: 2P* -143.146901511 Ry :2P 003: 2P -138.118893564 Ry :3S 003: 3S -23.407681208 Ry :3PP003: 3P* -18.228902856 Ry :3P 003: 3P -17.458145534 Ry :3DD003: 3D* -8.371302843 Ry :3D 003: 3D -8.236810996 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.949969118 0.000000000 0.000000000 -71.949969118 :1S 004: 1S -1169.798197580 Ry :2S 004: 2S -157.408934882 Ry :2PP004: 2P* -143.147173710 Ry :2P 004: 2P -138.119166062 Ry :3S 004: 3S -23.407957340 Ry :3PP004: 3P* -18.229179202 Ry :3P 004: 3P -17.458422081 Ry :3DD004: 3D* -8.371580726 Ry :3D 004: 3D -8.237088951 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 62.159215395 0.000000000 0.000000000 -62.159215395 :1S 005: 1S -1169.797943256 Ry :2S 005: 2S -157.408663767 Ry :2PP005: 2P* -143.146904098 Ry :2P 005: 2P -138.118896149 Ry :3S 005: 3S -23.407683801 Ry :3PP005: 3P* -18.228905466 Ry :3P 005: 3P -17.458148164 Ry :3DD005: 3D* -8.371305525 Ry :3D 005: 3D -8.236813685 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 72.117230704 0.000000000 0.000000000 -72.117230704 :1S 006: 1S -1169.798293774 Ry :2S 006: 2S -157.409026485 Ry :2PP006: 2P* -143.147266036 Ry :2P 006: 2P -138.119258264 Ry :3S 006: 3S -23.408041734 Ry :3PP006: 3P* -18.229263616 Ry :3P 006: 3P -17.458506266 Ry :3DD006: 3D* -8.371664937 Ry :3D 006: 3D -8.237173080 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.165105117 0.000000000 0.000000000 -274.165105117 :1S 007: 1S -36.558635262 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.383248995 0.000000000 0.000000000 -273.383248995 :1S 008: 1S -36.558820957 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.162047495 0.000000000 0.000000000 -274.162047495 :1S 009: 1S -36.558653753 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.373859698 0.000000000 0.000000000 -273.373859698 :1S 010: 1S -36.558854020 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.563009951 153.837023818 -153.837977744 -1.307671726 :1S 011: 1S -36.613556150 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.574190359 153.846590507 -153.844128819 1.318684099 :1S 012: 1S -36.613571288 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7701.919983 0.000000 5496468.659095 5504170.579078 :RTO002: 2 7701.949708 0.000000 5496468.671710 5504170.621417 :RTO003: 3 163.908971 0.000000 72195.827895 72359.736865 :RTO004: 4 163.932189 0.000000 72195.827033 72359.759222 :RTO005: 5 163.908604 0.000000 72195.827877 72359.736481 :RTO006: 6 163.933218 0.000000 72195.827479 72359.760697 :RTO007: 7 15.099672 0.000000 304.081854 319.181526 :RTO008: 8 15.101011 0.000000 304.081759 319.182770 :RTO009: 9 15.099616 0.000000 304.081855 319.181471 :RTO010: 10 15.101019 0.000000 304.081764 319.182783 :RTO011: 11 14.906360 0.000000 304.063074 318.969434 :RTO012: 12 14.906427 0.000000 304.063078 318.969505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3455539 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2629780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2629845 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042560 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040191 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042085 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040582 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4817079 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4816522 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4817042 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4816761 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116969 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00985 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3403523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2630807 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2630838 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041852 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039724 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041947 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039186 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816374 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815865 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816368 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815805 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115119 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6115058 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001909 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001611 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000543 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000279 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000106 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0001163 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000748 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000681 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000714 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001015 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002083 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002409 :DIS : CHARGE DISTANCE ( 0.0002409 for atom 12 spin 1) 0.0001268 :BIG check (qbig,qrms,qtot) 0.803D-04 0.105D-03 0.127D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.886884686183530E-010 56 :PLANE: INTERSTITIAL TOTAL 102.89149 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.271D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.194D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.692D-01 0.200D+00 0.140D+00 0.692D-01 :DIRM : MEMORY 3/8 RESCALE 1.944 RED 0.993 PRED 0.721 NEXT 0.715 :INFO : DMIXM and Projections 0.692D-01 0.715D+00 :DIRP : |BROYD|= 0.733D-04 |PRATT|= 0.291D-03 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.145D-03 |PRATT|= 0.556D-03 ANGLE= 40.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3402236 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2630851 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2630885 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041906 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039775 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041908 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039200 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816374 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815891 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816373 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815825 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115150 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6115077 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.59813499 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.427 0.000 0.000 -4.427 partial forces :FOR002: 2.ATOM 4.442 0.000 0.000 4.442 partial forces :FOR003: 3.ATOM 4.356 0.000 0.000 -4.356 partial forces :FOR004: 4.ATOM 4.578 0.000 0.000 -4.578 partial forces :FOR005: 5.ATOM 4.348 0.000 0.000 -4.348 partial forces :FOR006: 6.ATOM 4.542 0.000 0.000 -4.542 partial forces :FOR007: 7.ATOM 90.051 0.000 0.000 90.051 partial forces :FOR008: 8.ATOM 89.247 0.000 0.000 89.247 partial forces :FOR009: 9.ATOM 90.051 0.000 0.000 90.051 partial forces :FOR010: 10.ATOM 89.217 0.000 0.000 89.217 partial forces :FOR011: 11.ATOM 78.780 -55.702 55.707 0.530 partial forces :FOR012: 12.ATOM 78.766 -55.698 55.691 -0.565 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.427 partial forces :FCA002: 2.ATOM 0.000 0.000 4.442 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.356 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.578 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.348 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.542 partial forces :FCA007: 7.ATOM 0.000 0.000 90.051 partial forces :FCA008: 8.ATOM 0.000 0.000 89.247 partial forces :FCA009: 9.ATOM 0.000 0.000 90.051 partial forces :FCA010: 10.ATOM 0.000 0.000 89.217 partial forces :FCA011: 11.ATOM -55.702 55.707 0.530 partial forces :FCA012: 12.ATOM -55.698 55.691 -0.565 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.426921982 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.441606125 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.356442998 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.577523549 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.348052133 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.542023244 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.050775829 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.247222349 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.051168300 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.216803275 partial forces :FGL011: 11.ATOM -55.701737460 55.707036834 0.529511288 partial forces :FGL012: 12.ATOM -55.698477942 55.690984258 -0.564568709 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE143:143. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83864E-01 :EFG001: EFG = -0.56572 *10**21 V / m**2 V20 TOT/SRF= -0.48993 -0.09860 V22 TOT/SRF= 0.00346 0.00003 V22M TOT/SRF= -0.00254 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28632 -0.00254 0.00000 0.28715 0.00000 0.00000 -0.00254 0.27940 0.00000 0.00000 0.27857 0.00000 0.00000 0.00000 -0.56572 0.00000 0.00000 -0.56572 MAIN DIRECTIONS OF THE EFG 1.0000 0.3276 0.0000 -0.3276 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.1 :ETA001: ASYMM. ETA = 0.01516 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83863E-01 :EFG002: EFG = -0.56375 *10**21 V / m**2 V20 TOT/SRF= -0.48822 -0.09860 V22 TOT/SRF= 0.00527 0.00002 V22M TOT/SRF= 0.00102 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28714 0.00102 0.00000 0.28724 0.00000 0.00000 0.00102 0.27661 0.00000 0.00000 0.27651 0.00000 0.00000 0.00000 -0.56375 0.00000 0.00000 -0.56375 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0958 0.0000 0.0958 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 5.5 :ETA002: ASYMM. ETA = 0.01903 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25185E+00 :EFG003: EFG = 6.42201 *10**21 V / m**2 V20 TOT/SRF= -5.39412 -0.03090 V22 TOT/SRF= -0.01025 -0.00007 V22M TOT/SRF= -3.30769 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10405 -3.30769 0.00000 -0.19341 0.00000 0.00000 -3.30769 3.12455 0.00000 0.00000 6.42201 0.00000 0.00000 0.00000 -6.22860 0.00000 0.00000 -6.22860 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9969 0.0000 0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93977 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25156E+00 :EFG004: EFG = 6.38147 *10**21 V / m**2 V20 TOT/SRF= -5.37508 -0.03092 V22 TOT/SRF= 0.00552 0.00008 V22M TOT/SRF= -3.27816 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10882 -3.27816 0.00000 6.38147 0.00000 0.00000 -3.27816 3.09779 0.00000 0.00000 -0.17486 0.00000 0.00000 0.00000 -6.20661 0.00000 0.00000 -6.20661 MAIN DIRECTIONS OF THE EFG 1.0000 0.9983 0.0000 -0.9983 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94520 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25183E+00 :EFG005: EFG = 6.42202 *10**21 V / m**2 V20 TOT/SRF= -5.39457 -0.03091 V22 TOT/SRF= -0.00863 -0.00007 V22M TOT/SRF= 3.30745 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10592 3.30745 0.00000 -0.19291 0.00000 0.00000 3.30745 3.12318 0.00000 0.00000 6.42202 0.00000 0.00000 0.00000 -6.22911 0.00000 0.00000 -6.22911 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.93992 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25151E+00 :EFG006: EFG = 6.38082 *10**21 V / m**2 V20 TOT/SRF= -5.37554 -0.03092 V22 TOT/SRF= 0.00731 0.00008 V22M TOT/SRF= 3.27725 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11088 3.27725 0.00000 6.38082 0.00000 0.00000 3.27725 3.09626 0.00000 0.00000 -0.17369 0.00000 0.00000 0.00000 -6.20714 0.00000 0.00000 -6.20714 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94556 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69539E+00 :EFG007: EFG = 8.06163 *10**21 V / m**2 V20 TOT/SRF= 6.98158 0.56482 V22 TOT/SRF= 0.00898 -0.00002 V22M TOT/SRF= -0.05012 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02184 -0.05012 0.00000 -3.97989 0.00000 0.00000 -0.05012 -4.03980 0.00000 0.00000 -4.08174 0.00000 0.00000 0.00000 8.06163 0.00000 0.00000 8.06163 MAIN DIRECTIONS OF THE EFG 1.0000 0.8368 0.0000 -0.8368 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 39.9 :ETA007: ASYMM. ETA = 0.01263 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69517E+00 :EFG008: EFG = 8.01330 *10**21 V / m**2 V20 TOT/SRF= 6.93972 0.56440 V22 TOT/SRF= -0.00431 0.00007 V22M TOT/SRF= -0.07941 -0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01096 -0.07941 0.00000 -4.08618 0.00000 0.00000 -0.07941 -4.00234 0.00000 0.00000 -3.92712 0.00000 0.00000 0.00000 8.01330 0.00000 0.00000 8.01330 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9472 0.0000 0.9472 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.4 :ETA008: ASYMM. ETA = 0.01985 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69536E+00 :EFG009: EFG = 8.06085 *10**21 V / m**2 V20 TOT/SRF= 6.98090 0.56480 V22 TOT/SRF= 0.00895 -0.00002 V22M TOT/SRF= 0.07958 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02147 0.07958 0.00000 -3.95035 0.00000 0.00000 0.07958 -4.03938 0.00000 0.00000 -4.11050 0.00000 0.00000 0.00000 8.06085 0.00000 0.00000 8.06085 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8938 0.0000 0.8938 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.8 :ETA009: ASYMM. ETA = 0.01987 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69514E+00 :EFG010: EFG = 8.01231 *10**21 V / m**2 V20 TOT/SRF= 6.93887 0.56439 V22 TOT/SRF= -0.00308 0.00011 V22M TOT/SRF= 0.05194 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00924 0.05194 0.00000 -4.05819 0.00000 0.00000 0.05194 -4.00308 0.00000 0.00000 -3.95413 0.00000 0.00000 0.00000 8.01231 0.00000 0.00000 8.01231 MAIN DIRECTIONS OF THE EFG 1.0000 0.9424 0.0000 -0.9424 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.3 :ETA010: ASYMM. ETA = 0.01299 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54907E+00 :EFG011: EFG = 12.85365 *10**21 V / m**2 V20 TOT/SRF= -5.99692 -0.55146 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39123 0.95581 V21 TOT/SRF= 0.05728 0.00069 V21M TOT/SRF= -0.11886 -0.00159 3.46266 9.39123 0.05728 12.85365 0.00000 0.00000 9.39123 3.46199 -0.11886 0.00000 -5.91357 0.00000 0.05728 -0.11886 -6.92465 0.00000 0.00000 -6.94008 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0855 1.0000 -0.9995 0.0887 -0.0031 0.1741 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07986 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54906E+00 :EFG012: EFG = 12.85337 *10**21 V / m**2 V20 TOT/SRF= -5.99732 -0.55146 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39073 0.95580 V21 TOT/SRF= -0.05915 -0.00071 V21M TOT/SRF= 0.11636 0.00157 3.46290 9.39073 -0.05915 12.85337 0.00000 0.00000 9.39073 3.46221 0.11636 0.00000 -5.91296 0.00000 -0.05915 0.11636 -6.92511 0.00000 0.00000 -6.94041 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0852 1.0000 -0.9995 -0.0881 0.0029 -0.1733 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07994 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.954830314 0.000000000 0.000000000 -20.954830314 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 21.076045126 0.000000000 0.000000000 21.076045126 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.771722426 0.000000000 0.000000000 57.771722426 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 67.318961686 0.000000000 0.000000000 67.318961686 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.818594442 0.000000000 0.000000000 57.818594442 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 67.569597092 0.000000000 0.000000000 67.569597092 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.226245513 0.000000000 0.000000000 364.226245513 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.638953626 0.000000000 0.000000000 362.638953626 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.210208599 0.000000000 0.000000000 364.210208599 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.590471182 0.000000000 0.000000000 362.590471182 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.356144309 -209.548129335 209.554882162 1.815798326 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.357024909 -209.557017366 209.546640973 -1.883598378 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230843E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230843E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230855E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230855E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505405E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505405E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502038E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502038E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505365E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505365E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501999E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501999E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467377E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467377E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491193E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491193E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467367E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467367E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491681E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491681E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347555E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347555E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347547E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347547E-02 :DEN : DENSITY INTEGRAL = -154649.88231035 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65266 0.65266 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05614 -1.05612 :VZERO:v0,v0c,v0x 0.18799 0.65266 -0.46467 v5,v5c,v5x 0.18799 0.65266 -0.46467 :VZERY:v0,v0c,v0x -1.99227 -1.05614 -0.93613 v5,v5c,v5x -1.99225 -1.05612 -0.93613 :VZERX:v0,v0c,v0x -0.09592 0.50960 -0.60552 v5,v5c,v5x -0.09592 0.50960 -0.60552 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3082 E(BOTTOM)= -6.491 E(TOP)= -6.125 4 5 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1644 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 145 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6553 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 148 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.545 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3082 E(BOTTOM)= -6.491 E(TOP)= -6.125 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1644 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 151 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6553 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 149 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.545 E(TOP)= -200.000 2 -1 151 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 172 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 179 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 170 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9612 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 174 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 179 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 200 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 205 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 199 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2718866 -6.2718848 -6.2718831 -6.2718830 -6.2715768 :EIG00006: -6.2715767 -6.2715760 -6.2715760 -3.6586525 -3.6586501 :EIG00011: -3.6586487 -3.6586475 -3.6586407 -3.6586391 -3.6586266 :EIG00016: -3.6586163 -3.6585959 -3.6585921 -3.6585791 -3.6585755 :EIG00021: -3.6585716 -3.6585692 -3.6585595 -3.6585569 -3.6569419 :EIG00026: -3.6568941 -3.6568825 -3.6568593 -3.6568529 -3.6568505 :EIG00031: -3.6568484 -3.6568292 -3.6509074 -3.6509045 -3.6508842 :EIG00036: -3.6508795 -3.6508583 -3.6508544 -3.6508322 -3.6508307 :EIG00041: -3.6499916 -3.6499858 -3.6499746 -3.6499732 -3.6499672 :EIG00046: -3.6499654 -3.6499614 -3.6499531 -3.6499521 -3.6499381 :EIG00051: -3.6499278 -3.6499262 -3.6499185 -3.6499158 -3.6499125 :EIG00056: -3.6499110 -3.6407438 -3.6407408 -3.6407331 -3.6407285 :EIG00061: -3.6407046 -3.6407037 -3.6407011 -3.6406893 -3.1009931 :EIG00066: -3.1009873 -3.1009665 -3.1009636 -3.1009539 -3.1009485 :EIG00071: -3.1009471 -3.1009447 -3.0995544 -3.0995453 -3.0995306 :EIG00076: -3.0995289 -3.0995280 -3.0995212 -3.0995101 -3.0994964 :EIG00081: -3.0895758 -3.0895567 -3.0895522 -3.0895493 -3.0894891 :EIG00086: -3.0894891 -3.0894756 -3.0894756 -1.9095265 -1.9092247 :EIG00091: -1.9087144 -1.9082507 -1.9053695 -1.9049183 -1.9045089 :EIG00096: -1.9044255 -1.9043477 -1.9043308 -1.9042212 -1.9039971 :EIG00101: -1.9032424 -1.9032394 -1.9032365 -1.9032354 -0.8798489 :EIG00106: -0.8790006 -0.8778173 -0.8769954 -0.8158850 -0.8158832 :EIG00111: -0.8157949 -0.8157919 -0.7857932 -0.7857610 -0.7857352 :EIG00116: -0.7856495 -0.7846269 -0.7846110 -0.7845232 -0.7845198 :EIG00121: -0.7255455 -0.7240275 -0.7193034 -0.7192902 -0.7191534 :EIG00126: -0.7178734 -0.7178725 -0.7109390 -0.7016109 -0.6987688 :EIG00131: -0.6987673 -0.6972341 -0.6972330 -0.6972152 -0.6955624 :EIG00136: -0.6949993 -0.6135917 -0.6135904 -0.6108360 -0.6108224 :EIG00141: -0.6059696 -0.6059449 -0.6003505 -0.6003402 -0.5956864 :EIG00146: -0.5956702 -0.5937334 -0.5936876 -0.5915286 -0.5914959 :EIG00151: -0.5900485 -0.5899898 -0.5873996 -0.5873859 -0.5852843 :EIG00156: -0.5851688 -0.5817969 -0.5814081 -0.5811050 -0.5791629 :EIG00161: -0.5756817 -0.5741670 -0.5717254 -0.5708140 -0.5707531 :EIG00166: -0.5704301 -0.5699040 -0.5688680 -0.5687473 -0.5681098 :EIG00171: -0.5678654 -0.5655962 -0.5649985 -0.5635999 -0.5635110 :EIG00176: -0.5622556 -0.5621178 -0.5618444 -0.5618164 -0.5611144 :EIG00181: -0.5489757 -0.5436151 -0.5433830 -0.5421356 -0.0297838 :EIG00186: -0.0297784 -0.0297572 -0.0297548 -0.0245851 -0.0245823 :EIG00191: -0.0245581 -0.0245445 0.0719753 0.0719769 0.0734955 :EIG00196: 0.0735098 0.1555000 0.1555127 0.1565138 0.1565618 :EIG00201: 0.1584979 0.1585379 0.1595251 0.1595328 0.1845519 :EIG00206: 0.1847897 0.1867368 0.1890777 0.1927652 0.1927665 :EIG00211: 0.1962803 0.1962811 0.2041379 0.2043539 0.2049909 :EIG00216: 0.2057300 0.2083850 0.2087423 0.2093170 0.2097553 :EIG00221: 0.2448102 0.2538756 0.2641372 0.2684238 0.2894280 :EIG00226: 0.2895616 0.2899056 0.2900987 0.2906144 0.2910226 :EIG00231: 0.2916624 0.2930540 0.3314146 0.3319275 0.3356862 :EIG00236: 0.3372874 0.3498350 0.3505309 0.3515745 0.3524776 :EIG00241: 0.3586676 0.3586988 0.3616751 0.3617743 0.3617875 :EIG00246: 0.3631606 0.3637937 0.3645464 0.3654679 0.3666157 :EIG00251: 0.3753301 0.3824135 0.3828187 0.3829864 0.3838929 :EIG00256: 0.3843861 0.3904733 0.3943893 0.3956899 0.3965662 :EIG00261: 0.3982682 0.3991942 0.4003888 0.4011154 0.4019194 :EIG00266: 0.4034159 0.4136253 0.4165819 0.4170908 0.4195447 :EIG00271: 0.4216339 0.4219881 0.4229827 0.4232276 0.4258514 :EIG00276: 0.4259147 0.4259805 0.4262176 0.4299824 0.4306689 :EIG00281: 0.4375491 0.4375892 0.4448041 0.4448242 0.5123535 :EIG00286: 0.5124274 0.5195018 0.5196580 0.5288972 0.5291885 :EIG00291: 0.5345899 0.5348370 0.5454310 0.5454336 0.5459464 :EIG00296: 0.5459774 0.6131378 0.6131997 0.6133684 0.6140741 :EIG00301: 0.6153168 0.6162076 0.6164806 0.6167171 0.6870729 :EIG00306: 0.6870807 0.6879827 0.6880093 0.7262281 0.7314720 :EIG00311: 0.7343426 0.7344922 0.7960106 0.8046963 0.8080769 :EIG00316: 0.8181833 0.8194861 0.8290662 0.8374685 0.8376707 :EIG00321: 0.8398713 0.8401630 0.8429362 0.8563325 0.8762105 :EIG00326: 0.8762483 0.8927691 0.8928417 0.9194636 0.9195733 :EIG00331: 0.9196585 0.9363919 0.9431003 0.9436701 0.9458301 :EIG00336: 0.9563148 0.9648171 0.9690408 0.9873132 0.9996475 :EIG00341: 0.9997268 0.9997975 1.0000442 1.0021901 1.0113367 :EIG00346: 1.0241335 1.0258208 1.0260411 1.0269048 1.0278300 :EIG00351: 1.0386925 1.0412022 1.0424553 1.0441787 1.0494618 :EIG00356: 1.0528190 1.0536819 1.0539382 1.0556377 1.0570659 :EIG00361: 1.0572726 1.0573152 1.0573841 1.0586078 1.0638526 :EIG00366: 1.0724139 1.0780738 1.0803591 1.0914752 1.0915659 :EIG00371: 1.1145243 1.1150221 1.1248068 1.1338112 1.1437887 :EIG00376: 1.1498533 1.1625899 1.1635437 1.1811411 1.1841362 :EIG00381: 1.1860058 1.1860332 1.1888172 1.1908230 1.1958279 :EIG00386: 1.1960487 1.2008089 1.2014608 1.2040620 1.2094689 :EIG00391: 1.2104777 1.2122060 1.2132444 1.2178246 1.2198847 :EIG00396: 1.2201769 1.2283963 1.2286361 1.2287137 1.2333461 :EIG00401: 1.2335684 1.2341746 1.2363435 1.2369333 1.2401662 :EIG00406: 1.2481579 1.2504160 1.2534001 1.2842680 1.2844151 :EIG00411: 1.3133329 1.3198047 1.3202184 1.3251241 1.3278930 :EIG00416: 1.3280477 1.3316114 1.3368901 1.3645694 1.3670024 :EIG00421: 1.3710487 1.3760030 1.3787572 1.3792123 1.3793045 :EIG00426: 1.4055453 1.4064360 1.4292621 1.4650199 1.4652651 :EIG00431: 1.4766136 1.4768681 1.4774148 1.4775120 1.4883694 :EIG00436: 1.4893983 1.4985834 1.5119235 1.5141475 1.5229721 :EIG00441: 1.5233038 1.5310849 1.5418056 1.5422726 1.5438538 :EIG00446: 1.5458346 1.5466470 1.5628392 1.5775810 1.5834844 :EIG00451: 1.5911416 1.5942147 1.6023323 1.6027453 1.6041361 :EIG00456: 1.6045932 1.6087033 1.6145262 1.6148624 1.6182039 :EIG00461: 1.6231153 1.6244971 1.6257057 1.6258119 1.6406856 :EIG00466: 1.6430916 1.6598837 1.6638264 1.6740785 1.6861948 :EIG00471: 1.6960050 1.6983808 1.7067821 1.7162829 1.7209687 :EIG00476: 1.7215467 1.7223183 1.7298077 1.7306248 1.7512886 :EIG00481: 1.7597729 1.7642648 1.7700154 1.8000305 1.8145156 :EIG00486: 1.8177502 1.8356500 1.8357397 1.8420152 1.8422322 :EIG00491: 1.8622598 1.8624477 1.8734111 1.8755013 1.8895586 :EIG00496: 1.9007273 1.9007709 1.9106054 1.9152644 1.9204202 :EIG00501: 1.9365784 1.9471794 1.9521615 1.9554536 1.9579428 :EIG00506: 1.9602855 1.9622737 1.9670187 1.9751543 1.9768590 :EIG00511: 1.9769571 2.0042044 2.0173451 2.0231447 2.0246416 :EIG00516: 2.0284275 2.0358491 2.0368207 2.0368939 2.0473404 :EIG00521: 2.0562561 2.0567633 2.0572822 2.0643747 2.0669260 :EIG00526: 2.0696102 2.0722240 2.0724783 2.0786711 2.0805076 :EIG00531: 2.0814855 2.0828336 2.0860940 2.0863214 2.0873721 :EIG00536: 2.0898722 2.0968525 2.0970260 2.1090754 2.1143975 :EIG00541: 2.1200154 2.1288588 2.1349980 2.1373558 2.1386681 :EIG00546: 2.1392705 2.1412007 2.1450981 2.1463436 2.1516076 :EIG00551: 2.1528679 2.1536544 2.1566688 2.1593736 2.1617079 :EIG00556: 2.1620612 2.1634578 2.1689003 2.1693210 2.1697945 :EIG00561: 2.1715388 2.1746190 2.1816094 2.1833628 2.1934424 :EIG00566: 2.1983890 2.1984351 2.2169158 2.2197521 2.2214818 :EIG00571: 2.2308882 2.2412255 2.2482589 2.2493788 2.2891849 :EIG00576: 2.2933790 2.2985775 2.3011192 2.3028169 2.3078989 :EIG00581: 2.3123218 2.3141361 2.3164842 2.3198853 2.3238370 :EIG00586: 2.3263328 2.3443176 2.3468825 2.3549839 2.3582855 :EIG00591: 2.3590154 2.3599012 2.3632787 2.3634851 2.3643033 :EIG00596: 2.3725741 2.3759575 2.3763605 2.3797934 2.3881060 :EIG00601: 2.3906659 2.3953190 2.4036731 2.4049408 2.4084692 :EIG00606: 2.4089223 2.4094668 2.4109106 2.4114363 2.4194683 :EIG00611: 2.4261882 2.4264489 2.4359533 2.4364744 2.4398298 :EIG00616: 2.4400736 2.4420333 2.4424256 2.4483777 2.4507472 :EIG00621: 2.4528446 2.4571006 2.4606974 2.4618029 2.4647578 :EIG00626: 2.4661635 2.4693125 2.4699804 2.4863244 2.4915215 :EIG00631: 2.4936337 2.4950319 2.4980178 2.5009583 2.5183940 :EIG00636: 2.5228881 2.5264711 2.5272328 2.5304341 2.5335778 :EIG00641: 2.5359856 2.5429730 2.5447137 2.5454311 2.5498885 :EIG00646: 2.5526072 2.5588006 2.5594582 2.5612636 2.5630720 :EIG00651: 2.5678732 2.5696791 2.5801870 2.5835889 2.5863703 :EIG00656: 2.5909743 2.6051766 2.6055657 2.6061257 2.6140736 :EIG00661: 2.6185515 2.6249520 2.6377710 2.6386054 2.6473716 :EIG00666: 2.6544060 2.6556671 2.6564568 2.6586195 2.6627768 :EIG00671: 2.6745790 2.6751553 2.6752077 2.6824642 2.6853648 :EIG00676: 2.6869600 2.6875622 2.6889476 2.7176592 2.7228972 :EIG00681: 2.7252589 2.7257426 2.7315570 2.7344912 2.7356242 :EIG00686: 2.7509684 2.7553402 2.7571920 2.7595273 2.7626761 :EIG00691: 2.7661501 2.7663115 2.7664918 2.7671471 2.7687007 :EIG00696: 2.7721901 2.7774364 2.7777782 2.7914517 2.7950936 :EIG00701: 2.7967828 2.8019943 2.8071694 2.8104162 2.8157652 :EIG00706: 2.8168586 2.8196477 2.8301417 2.8309225 2.8313391 :EIG00711: 2.8339477 2.8374072 2.8402009 2.8420016 2.8434758 :EIG00716: 2.8442092 2.8481795 2.8489676 2.8503026 2.8575577 :EIG00721: 2.8603757 2.8618173 2.8703826 2.8789153 2.8874542 :EIG00726: 2.8953412 2.8986233 2.8998388 2.9091504 2.9096008 :EIG00731: 2.9170723 2.9173815 2.9177871 2.9202487 2.9244639 :EIG00736: 2.9247282 2.9279294 2.9350014 2.9439166 2.9506730 :EIG00741: 2.9519448 2.9531754 2.9534987 2.9593265 2.9643650 :EIG00746: 2.9724527 2.9772689 2.9793299 2.9903037 2.9951671 :EIG00751: 3.0067605 3.0223813 3.0271672 3.0285185 3.0307577 :EIG00756: 3.0342696 3.0355814 3.0374931 3.0451141 3.0481730 :EIG00761: 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3.4110790 3.4124134 3.4145932 :EIG00846: 3.4206231 3.4317872 3.4337233 3.4355405 3.4355598 :EIG00851: 3.4454998 3.4479022 3.4494580 3.4506861 3.4563219 :EIG00856: 3.4586398 3.4588118 3.4643673 3.4668104 3.4694304 :EIG00861: 3.4719250 3.4769458 3.4806881 3.4890095 3.4955574 :EIG00866: 3.4977043 3.5012371 3.5021750 3.5031327 3.5068616 :EIG00871: 3.5083483 3.5083506 3.5135879 3.5155339 3.5206795 :EIG00876: 3.5229630 3.5234469 3.5241149 3.5260869 3.5407885 :EIG00881: 3.5473112 3.5498219 3.5523158 3.5584149 3.5587739 :EIG00886: 3.5622692 3.5663660 3.5677852 3.5759756 3.5764843 :EIG00891: 3.5782886 3.5815942 3.5864971 3.5929383 3.5934104 :EIG00896: 3.6017915 3.6024674 3.6033628 3.6070051 3.6099801 :EIG00901: 3.6100557 3.6132222 3.6136631 3.6140253 3.6204974 :EIG00906: 3.6214132 3.6247297 3.6251465 3.6269673 3.6313579 :EIG00911: 3.6350096 3.6395383 3.6439429 3.6474002 3.6511574 :EIG00916: 3.6532125 3.6590221 3.6625837 3.6688212 3.6694987 :EIG00921: 3.6907317 3.6937072 3.6986488 3.7054847 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1.2094657 1.2105058 1.2105058 1.2121920 1.2121920 1.2132399 1.2132399 1.2178764 1.2178764 1.2197286 1.2197286 1.2203085 1.2203085 1.2284133 1.2284133 1.2284565 1.2284565 1.2286866 1.2286866 1.2329125 1.2329125 1.2336072 1.2336072 1.2345285 1.2345285 1.2363557 1.2363557 1.2370718 1.2370718 1.2401829 1.2401829 1.2483650 1.2483650 1.2503502 1.2503502 1.2536245 1.2536245 1.2840169 1.2840169 1.2844049 1.2844049 1.3133096 1.3133096 1.3198233 1.3198233 1.3201194 1.3201194 1.3251424 1.3251424 1.3273848 1.3273848 1.3282860 1.3282860 1.3316218 1.3316218 1.3369429 1.3369429 1.3645063 1.3645063 1.3669060 1.3669060 1.3710525 1.3710525 1.3759183 1.3759183 1.3787847 1.3787847 1.3790656 1.3790656 1.3793354 1.3793354 1.4054081 1.4054081 1.4063155 1.4063155 1.4292481 1.4292481 1.4638376 1.4638376 1.4640722 1.4640722 1.4765747 1.4765747 1.4768380 1.4768380 1.4774750 1.4774750 1.4775831 1.4775831 1.4868479 1.4868479 1.4885924 1.4885924 1.4982283 1.4982283 ******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.260816 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.052914.0457 1.0351 1.0352 1.0326 0.6816 1.2610 0.7043 1.2885 1.2887 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: 2.0256 -6.1658 5.8368 -3.0926 0.1772 -0.4712 14.0008 -3.6504 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: 0.1452 0.2106 0.1455 0.2378 4.8757 0.4483 0.0449 0.2751 QXX QXY QYY QZZ UP TO R :VZZ001: 0.09077 -0.00236 0.08392 -0.17470 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.260821 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.052914.0457 1.0351 1.0351 1.0326 0.6816 1.2610 0.7043 1.2886 1.2887 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: 2.0255 -6.1661 5.8368 -3.0926 0.1778 -0.4695 14.0008 -3.6504 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 0.2107 0.1455 0.2373 4.8751 0.4484 0.0449 0.2745 QXX QXY QYY QZZ UP TO R :VZZ002: 0.09148 0.00162 0.08216 -0.17364 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504364 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8996 5.2163 -0.5878 0.0119 -0.3617 0.0017 -0.4875 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: 0.0323 0.3168 0.1645 0.3170 0.1489 0.3040 0.0123 0.3042 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09571 -3.28657 3.11489 -6.21060 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504128 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9139 -1.8997 5.2165 -0.5881 0.0119 -0.3604 0.0017 -0.4849 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: 0.0323 0.3147 0.1643 0.3174 0.1484 0.3043 0.0123 0.3047 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09826 -3.25826 3.08868 -6.18694 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504378 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3808 0.1608 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9137 -1.8997 5.2163 -0.5878 0.0118 -0.3619 0.0017 -0.4865 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: 0.0323 0.3164 0.1645 0.3169 0.1489 0.3038 0.0123 0.3043 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09766 3.28626 3.11412 -6.21178 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504162 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9139 -1.8998 5.2165 -0.5882 0.0119 -0.3599 0.0017 -0.4858 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: 0.0323 0.3151 0.1643 0.3173 0.1484 0.3046 0.0123 0.3046 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10059 3.25716 3.08696 -6.18755 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481664 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7910 0.0137 0.0033 1.3124 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6401 -0.6871 0.1637 -0.1327 0.0027 -1.2223 0.0007 -1.6462 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: 0.0327 0.2362 3.6273 0.2829 0.0111 0.4026 0.0026 0.4146 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67576 -0.04930 -3.69145 7.36721 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481589 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6402 -0.6873 0.1648 -0.1320 0.0027 -1.2242 0.0007 -1.6420 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: 0.0327 0.2349 3.6260 0.2805 0.0111 0.4028 0.0026 0.4148 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66201 -0.07834 -3.65552 7.31753 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481692 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7910 0.0137 0.0033 1.3124 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6401 -0.6871 0.1639 -0.1325 0.0027 -1.2212 0.0007 -1.6451 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: 0.0327 0.2368 3.6271 0.2826 0.0111 0.4026 0.0026 0.4147 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67505 0.07866 -3.69034 7.36539 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481620 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1956 0.0105 0.0010 0.0004 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: 1.6402 -0.6873 0.1647 -0.1321 0.0026 -1.2253 0.0007 -1.6439 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: 0.0327 0.2347 3.6261 0.2811 0.0111 0.4027 0.0026 0.4146 QXX QXY QYY QZZ UP TO R :VZZ010: -3.65959 0.05135 -3.65598 7.31557 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611666 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2998 1.2999 1.3867 0.0073 0.0136 0.0182 0.0073 0.0073 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: 1.6318 -0.7970 0.2393 -0.1538 0.0063 -1.6464 0.0016 -2.4157 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: 0.0353 0.2688 3.6565 0.2919 0.0299 0.4556 0.0076 0.4182 QXX QXY QYY QZZ UP TO R :VZZ011: 3.11201 8.34057 3.11133 -6.22334 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611663 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.2998 1.2999 1.3867 0.0073 0.0136 0.0182 0.0073 0.0073 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: 1.6318 -0.7970 0.2401 -0.1533 0.0063 -1.6461 0.0016 -2.4165 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: 0.0353 0.2679 3.6557 0.2918 0.0299 0.4556 0.0076 0.4182 QXX QXY QYY QZZ UP TO R :VZZ012: 3.11234 8.34023 3.11162 -6.22396 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 599.987441 :SUM : SUM OF EIGENVALUES = -751.133569867 :XSUM : SUM OF EIGENVALUES = -751.672440433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3405884027 Phidc= 94.0425528703 Eimp-TrlogGimp= -43.1082031235 Tr(Sigma*G)/2-Phidc= -50.7019644677 = 17.5632535479 sum_i Sigma_oo(i)*n(i)/2= 43.5805608584 *n/2= 44.2813190442 :EORB -29.8122078486 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.546155477 0.000000000 0.000000000 16.546155477 :1S 001: 1S -5586.623020893 Ry :2S 001: 2S -975.814852714 Ry :2PP001: 2P* -934.595269035 Ry :2P 001: 2P -814.950638532 Ry :3S 001: 3S -227.534626298 Ry :3PP001: 3P* -209.096929629 Ry :3P 001: 3P -182.897522568 Ry :3DD001: 3D* -152.169237376 Ry :3D 001: 3D -146.508532379 Ry :4S 001: 4S -47.830208743 Ry :4PP001: 4P* -40.054015376 Ry :4P 001: 4P -33.857543379 Ry :4DD001: 4D* -21.126023830 Ry :4D 001: 4D -19.975873345 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.577530775 0.000000000 0.000000000 -16.577530775 :1S 002: 1S -5586.623069803 Ry :2S 002: 2S -975.814902756 Ry :2PP002: 2P* -934.595318828 Ry :2P 002: 2P -814.950688481 Ry :3S 002: 3S -227.534675342 Ry :3PP002: 3P* -209.096978923 Ry :3P 002: 3P -182.897571269 Ry :3DD002: 3D* -152.169286897 Ry :3D 002: 3D -146.508581778 Ry :4S 002: 4S -47.830241630 Ry :4PP002: 4P* -40.054047970 Ry :4P 002: 4P -33.857573427 Ry :4DD002: 4D* -21.126053204 Ry :4D 002: 4D -19.975901930 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 62.138333062 0.000000000 0.000000000 -62.138333062 :1S 003: 1S -1169.797931249 Ry :2S 003: 2S -157.408652256 Ry :2PP003: 2P* -143.146892484 Ry :2P 003: 2P -138.118884552 Ry :3S 003: 3S -23.407673159 Ry :3PP003: 3P* -18.228894802 Ry :3P 003: 3P -17.458137506 Ry :3DD003: 3D* -8.371294806 Ry :3D 003: 3D -8.236802968 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.906307851 0.000000000 0.000000000 -71.906307851 :1S 004: 1S -1169.798188730 Ry :2S 004: 2S -157.408926480 Ry :2PP004: 2P* -143.147165233 Ry :2P 004: 2P -138.119157598 Ry :3S 004: 3S -23.407949646 Ry :3PP004: 3P* -18.229171505 Ry :3P 004: 3P -17.458414404 Ry :3DD004: 3D* -8.371573041 Ry :3D 004: 3D -8.237081275 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 62.162955875 0.000000000 0.000000000 -62.162955875 :1S 005: 1S -1169.797954409 Ry :2S 005: 2S -157.408674520 Ry :2PP005: 2P* -143.146914915 Ry :2P 005: 2P -138.118906955 Ry :3S 005: 3S -23.407693965 Ry :3PP005: 3P* -18.228915632 Ry :3P 005: 3P -17.458158312 Ry :3DD005: 3D* -8.371315676 Ry :3D 005: 3D -8.236823829 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 72.108381120 0.000000000 0.000000000 -72.108381120 :1S 006: 1S -1169.798296156 Ry :2S 006: 2S -157.409029058 Ry :2PP006: 2P* -143.147268574 Ry :2P 006: 2P -138.119260808 Ry :3S 006: 3S -23.408044718 Ry :3PP006: 3P* -18.229266597 Ry :3P 006: 3P -17.458509258 Ry :3DD006: 3D* -8.371667916 Ry :3D 006: 3D -8.237176063 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.166473020 0.000000000 0.000000000 -274.166473020 :1S 007: 1S -36.558634276 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.383668075 0.000000000 0.000000000 -273.383668075 :1S 008: 1S -36.558814448 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.159872059 0.000000000 0.000000000 -274.159872059 :1S 009: 1S -36.558660245 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.371763132 0.000000000 0.000000000 -273.371763132 :1S 010: 1S -36.558856857 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.569710970 153.841723029 -153.842821363 -1.299885431 :1S 011: 1S -36.613550082 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.581463049 153.851811206 -153.849211543 1.316570810 :1S 012: 1S -36.613567271 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7701.924984 0.000000 5496468.657828 5504170.582812 :RTO002: 2 7701.951785 0.000000 5496468.673340 5504170.625124 :RTO003: 3 163.908774 0.000000 72195.827842 72359.736616 :RTO004: 4 163.932221 0.000000 72195.826992 72359.759213 :RTO005: 5 163.908749 0.000000 72195.827913 72359.736662 :RTO006: 6 163.933061 0.000000 72195.827457 72359.760518 :RTO007: 7 15.099625 0.000000 304.081855 319.181480 :RTO008: 8 15.100834 0.000000 304.081756 319.182591 :RTO009: 9 15.099844 0.000000 304.081855 319.181699 :RTO010: 10 15.100804 0.000000 304.081762 319.182566 :RTO011: 11 14.906513 0.000000 304.063071 318.969584 :RTO012: 12 14.906277 0.000000 304.063077 318.969355 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3401005 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2608021 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2608070 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041679 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039318 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041819 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039665 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816638 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815887 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816916 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4816197 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116657 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116626 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.98441 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3402236 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2630851 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2630885 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041906 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039775 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041908 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039200 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816374 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815891 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816373 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815825 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115150 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6115077 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017979 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017514 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000210 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000482 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000135 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000445 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000317 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000190 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000579 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000399 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001740 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001832 :DIS : CHARGE DISTANCE ( 0.0017979 for atom 1 spin 1) 0.0003242 :BIG check (qbig,qrms,qtot) 0.599D-03 0.480D-03 0.324D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.363063336321095E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89132 DISTAN 0.265D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.821D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.202D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.346D-01 0.200D+00 0.359D+00 0.346D-01 :DIRM : MEMORY 4/8 RESCALE 2.019 RED 2.702 PRED 0.715 NEXT 0.279 :INFO : DMIXM and Projections 0.346D-01 0.279D+00 :DIRP : |BROYD|= 0.260D-03 |PRATT|= 0.246D-03 ANGLE= 127.3 DEGREES :DIRB : |BROYD|= 0.722D-03 |PRATT|= 0.759D-03 ANGLE= 144.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3395606 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2631607 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2631637 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041821 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039685 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041994 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039241 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816403 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815854 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816388 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815820 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115177 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6115147 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.59627087 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.409 0.000 0.000 -4.409 partial forces :FOR002: 2.ATOM 4.499 0.000 0.000 4.499 partial forces :FOR003: 3.ATOM 4.367 0.000 0.000 -4.367 partial forces :FOR004: 4.ATOM 4.587 0.000 0.000 -4.587 partial forces :FOR005: 5.ATOM 4.344 0.000 0.000 -4.344 partial forces :FOR006: 6.ATOM 4.539 0.000 0.000 -4.539 partial forces :FOR007: 7.ATOM 90.060 0.000 0.000 90.060 partial forces :FOR008: 8.ATOM 89.255 0.000 0.000 89.255 partial forces :FOR009: 9.ATOM 90.050 0.000 0.000 90.050 partial forces :FOR010: 10.ATOM 89.219 0.000 0.000 89.219 partial forces :FOR011: 11.ATOM 78.786 -55.706 55.712 0.516 partial forces :FOR012: 12.ATOM 78.776 -55.705 55.697 -0.567 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.409 partial forces :FCA002: 2.ATOM 0.000 0.000 4.499 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.367 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.587 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.344 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.539 partial forces :FCA007: 7.ATOM 0.000 0.000 90.060 partial forces :FCA008: 8.ATOM 0.000 0.000 89.255 partial forces :FCA009: 9.ATOM 0.000 0.000 90.050 partial forces :FCA010: 10.ATOM 0.000 0.000 89.219 partial forces :FCA011: 11.ATOM -55.706 55.712 0.516 partial forces :FCA012: 12.ATOM -55.705 55.697 -0.567 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.408674837 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.498514351 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.366610636 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.587346165 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.344361433 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.538784028 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.059772493 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.255285551 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.050336540 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.218708050 partial forces :FGL011: 11.ATOM -55.706406306 55.712060799 0.515912895 partial forces :FGL012: 12.ATOM -55.705206160 55.697429430 -0.567027568 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE144:144. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83831E-01 :EFG001: EFG = -0.56302 *10**21 V / m**2 V20 TOT/SRF= -0.48759 -0.09858 V22 TOT/SRF= 0.00346 0.00003 V22M TOT/SRF= -0.00254 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28497 -0.00254 0.00000 0.28580 0.00000 0.00000 -0.00254 0.27805 0.00000 0.00000 0.27722 0.00000 0.00000 0.00000 -0.56302 0.00000 0.00000 -0.56302 MAIN DIRECTIONS OF THE EFG 1.0000 0.3271 0.0000 -0.3271 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.1 :ETA001: ASYMM. ETA = 0.01524 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83830E-01 :EFG002: EFG = -0.56105 *10**21 V / m**2 V20 TOT/SRF= -0.48588 -0.09858 V22 TOT/SRF= 0.00528 0.00003 V22M TOT/SRF= 0.00101 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28580 0.00101 0.00000 0.28590 0.00000 0.00000 0.00101 0.27524 0.00000 0.00000 0.27515 0.00000 0.00000 0.00000 -0.56105 0.00000 0.00000 -0.56105 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0951 0.0000 0.0951 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 5.4 :ETA002: ASYMM. ETA = 0.01916 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25182E+00 :EFG003: EFG = 6.42202 *10**21 V / m**2 V20 TOT/SRF= -5.39406 -0.03091 V22 TOT/SRF= -0.01027 -0.00007 V22M TOT/SRF= -3.30774 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10399 -3.30774 0.00000 -0.19350 0.00000 0.00000 -3.30774 3.12453 0.00000 0.00000 6.42202 0.00000 0.00000 0.00000 -6.22852 0.00000 0.00000 -6.22852 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9969 0.0000 0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93974 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25154E+00 :EFG004: EFG = 6.38141 *10**21 V / m**2 V20 TOT/SRF= -5.37499 -0.03092 V22 TOT/SRF= 0.00553 0.00008 V22M TOT/SRF= -3.27815 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10879 -3.27815 0.00000 6.38141 0.00000 0.00000 -3.27815 3.09772 0.00000 0.00000 -0.17491 0.00000 0.00000 0.00000 -6.20650 0.00000 0.00000 -6.20650 MAIN DIRECTIONS OF THE EFG 1.0000 0.9983 0.0000 -0.9983 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94518 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25183E+00 :EFG005: EFG = 6.42201 *10**21 V / m**2 V20 TOT/SRF= -5.39448 -0.03091 V22 TOT/SRF= -0.00865 -0.00007 V22M TOT/SRF= 3.30749 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10586 3.30749 0.00000 -0.19300 0.00000 0.00000 3.30749 3.12315 0.00000 0.00000 6.42201 0.00000 0.00000 0.00000 -6.22901 0.00000 0.00000 -6.22901 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.93989 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25151E+00 :EFG006: EFG = 6.38075 *10**21 V / m**2 V20 TOT/SRF= -5.37544 -0.03092 V22 TOT/SRF= 0.00733 0.00008 V22M TOT/SRF= 3.27723 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11084 3.27723 0.00000 6.38075 0.00000 0.00000 3.27723 3.09618 0.00000 0.00000 -0.17373 0.00000 0.00000 0.00000 -6.20702 0.00000 0.00000 -6.20702 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94555 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69537E+00 :EFG007: EFG = 8.06177 *10**21 V / m**2 V20 TOT/SRF= 6.98169 0.56480 V22 TOT/SRF= 0.00899 -0.00002 V22M TOT/SRF= -0.05011 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02190 -0.05011 0.00000 -3.97997 0.00000 0.00000 -0.05011 -4.03987 0.00000 0.00000 -4.08179 0.00000 0.00000 0.00000 8.06177 0.00000 0.00000 8.06177 MAIN DIRECTIONS OF THE EFG 1.0000 0.8366 0.0000 -0.8366 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 39.9 :ETA007: ASYMM. ETA = 0.01263 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69515E+00 :EFG008: EFG = 8.01339 *10**21 V / m**2 V20 TOT/SRF= 6.93980 0.56438 V22 TOT/SRF= -0.00431 0.00007 V22M TOT/SRF= -0.07942 -0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01101 -0.07942 0.00000 -4.08624 0.00000 0.00000 -0.07942 -4.00238 0.00000 0.00000 -3.92716 0.00000 0.00000 0.00000 8.01339 0.00000 0.00000 8.01339 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9472 0.0000 0.9472 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.4 :ETA008: ASYMM. ETA = 0.01985 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69536E+00 :EFG009: EFG = 8.06099 *10**21 V / m**2 V20 TOT/SRF= 6.98102 0.56478 V22 TOT/SRF= 0.00896 -0.00002 V22M TOT/SRF= 0.07959 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02154 0.07959 0.00000 -3.95041 0.00000 0.00000 0.07959 -4.03946 0.00000 0.00000 -4.11059 0.00000 0.00000 0.00000 8.06099 0.00000 0.00000 8.06099 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8937 0.0000 0.8937 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.8 :ETA009: ASYMM. ETA = 0.01987 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69513E+00 :EFG010: EFG = 8.01242 *10**21 V / m**2 V20 TOT/SRF= 6.93896 0.56437 V22 TOT/SRF= -0.00308 0.00011 V22M TOT/SRF= 0.05193 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00929 0.05193 0.00000 -4.05823 0.00000 0.00000 0.05193 -4.00313 0.00000 0.00000 -3.95419 0.00000 0.00000 0.00000 8.01242 0.00000 0.00000 8.01242 MAIN DIRECTIONS OF THE EFG 1.0000 0.9424 0.0000 -0.9424 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.3 :ETA010: ASYMM. ETA = 0.01298 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54908E+00 :EFG011: EFG = 12.85385 *10**21 V / m**2 V20 TOT/SRF= -5.99757 -0.55143 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39105 0.95577 V21 TOT/SRF= 0.05738 0.00069 V21M TOT/SRF= -0.11901 -0.00159 3.46304 9.39105 0.05738 12.85385 0.00000 0.00000 9.39105 3.46236 -0.11901 0.00000 -5.91299 0.00000 0.05738 -0.11901 -6.92540 0.00000 0.00000 -6.94086 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0855 1.0000 -0.9995 0.0887 -0.0031 0.1742 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07997 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54908E+00 :EFG012: EFG = 12.85356 *10**21 V / m**2 V20 TOT/SRF= -5.99797 -0.55143 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39055 0.95576 V21 TOT/SRF= -0.05925 -0.00071 V21M TOT/SRF= 0.11650 0.00157 3.46328 9.39055 -0.05925 12.85356 0.00000 0.00000 9.39055 3.46258 0.11650 0.00000 -5.91238 0.00000 -0.05925 0.11650 -6.92586 0.00000 0.00000 -6.94118 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0853 1.0000 -0.9995 -0.0881 0.0029 -0.1734 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.08004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 21.219003796 0.000000000 0.000000000 -21.219003796 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.843146480 0.000000000 0.000000000 20.843146480 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 58.076309806 0.000000000 0.000000000 58.076309806 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 67.640709459 0.000000000 0.000000000 67.640709459 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.985771497 0.000000000 0.000000000 57.985771497 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 67.760975906 0.000000000 0.000000000 67.760975906 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.130800059 0.000000000 0.000000000 364.130800059 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.542625186 0.000000000 0.000000000 362.542625186 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.144660351 0.000000000 0.000000000 364.144660351 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.520969509 0.000000000 0.000000000 362.520969509 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.321787816 -209.524623416 209.529469505 1.853517198 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.322052600 -209.531406155 209.522962323 -1.864658435 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230860E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230860E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230872E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230872E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505405E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505405E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502030E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502030E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505379E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505379E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502003E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502003E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467459E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467459E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491269E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491269E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467446E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467446E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491759E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491759E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347563E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347563E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347558E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347558E-02 :DEN : DENSITY INTEGRAL = -154649.92644865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65263 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05613 -1.05612 :VZERO:v0,v0c,v0x 0.18796 0.65263 -0.46467 v5,v5c,v5x 0.18796 0.65263 -0.46467 :VZERY:v0,v0c,v0x -1.99226 -1.05613 -0.93613 v5,v5c,v5x -1.99225 -1.05612 -0.93613 :VZERX:v0,v0c,v0x -0.09592 0.50960 -0.60552 v5,v5c,v5x -0.09592 0.50960 -0.60552 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3081 E(BOTTOM)= -6.491 E(TOP)= -6.125 4 5 160 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1643 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 146 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6552 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.545 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3081 E(BOTTOM)= -6.491 E(TOP)= -6.125 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1643 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 145 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6552 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 148 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.545 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 172 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9612 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 175 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 207 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 200 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6347 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7348 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 204 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7348 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 201 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2718161 -6.2718143 -6.2718127 -6.2718125 -6.2715064 :EIG00006: -6.2715063 -6.2715056 -6.2715056 -3.6585645 -3.6585633 :EIG00011: -3.6585623 -3.6585619 -3.6585539 -3.6585520 -3.6585381 :EIG00016: -3.6585285 -3.6585129 -3.6585111 -3.6584961 -3.6584913 :EIG00021: -3.6584884 -3.6584875 -3.6584761 -3.6584734 -3.6568575 :EIG00026: -3.6568076 -3.6567947 -3.6567733 -3.6567721 -3.6567710 :EIG00031: -3.6567668 -3.6567514 -3.6508216 -3.6508176 -3.6507951 :EIG00036: -3.6507928 -3.6507772 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-0.0245499 :EIG00191: -0.0245258 -0.0245122 0.0719971 0.0719988 0.0735176 :EIG00196: 0.0735320 0.1555203 0.1555331 0.1565343 0.1565823 :EIG00201: 0.1585186 0.1585587 0.1595461 0.1595538 0.1845571 :EIG00206: 0.1847957 0.1867438 0.1890855 0.1927709 0.1927722 :EIG00211: 0.1962866 0.1962874 0.2041563 0.2043722 0.2050092 :EIG00216: 0.2057481 0.2084029 0.2087603 0.2093351 0.2097735 :EIG00221: 0.2448181 0.2538841 0.2641483 0.2684377 0.2894487 :EIG00226: 0.2895788 0.2899237 0.2901192 0.2906297 0.2910429 :EIG00231: 0.2916826 0.2930678 0.3314235 0.3319362 0.3356976 :EIG00236: 0.3372987 0.3498596 0.3505558 0.3516003 0.3525052 :EIG00241: 0.3586611 0.3586927 0.3616828 0.3617700 0.3617842 :EIG00246: 0.3631694 0.3637911 0.3645557 0.3654759 0.3666204 :EIG00251: 0.3753409 0.3824274 0.3828319 0.3829953 0.3839034 :EIG00256: 0.3844003 0.3904817 0.3943855 0.3956861 0.3965638 :EIG00261: 0.3982626 0.3992020 0.4003986 0.4011205 0.4019248 :EIG00266: 0.4034302 0.4136243 0.4165737 0.4170843 0.4195391 :EIG00271: 0.4216282 0.4219844 0.4229799 0.4232233 0.4258442 :EIG00276: 0.4259087 0.4259740 0.4262105 0.4299746 0.4306603 :EIG00281: 0.4375431 0.4375833 0.4447989 0.4448191 0.5123648 :EIG00286: 0.5124385 0.5195134 0.5196693 0.5289093 0.5292002 :EIG00291: 0.5346023 0.5348492 0.5454770 0.5454796 0.5459924 :EIG00296: 0.5460234 0.6131699 0.6132318 0.6134005 0.6141063 :EIG00301: 0.6153489 0.6162398 0.6165128 0.6167493 0.6871171 :EIG00306: 0.6871248 0.6880268 0.6880535 0.7262537 0.7315007 :EIG00311: 0.7343737 0.7345239 0.7959987 0.8046846 0.8080735 :EIG00316: 0.8181764 0.8194751 0.8290669 0.8374909 0.8376606 :EIG00321: 0.8398939 0.8401852 0.8429468 0.8563203 0.8762016 :EIG00326: 0.8762394 0.8927600 0.8928327 0.9194546 0.9195637 :EIG00331: 0.9196490 0.9363831 0.9430897 0.9436595 0.9458267 :EIG00336: 0.9563065 0.9648126 0.9690330 0.9873084 0.9996400 :EIG00341: 0.9997193 0.9997900 1.0000367 1.0021891 1.0113324 :EIG00346: 1.0241340 1.0258583 1.0260787 1.0269426 1.0278701 :EIG00351: 1.0386868 1.0411956 1.0424473 1.0441704 1.0494582 :EIG00356: 1.0528103 1.0536727 1.0539288 1.0556319 1.0570587 :EIG00361: 1.0572653 1.0573080 1.0573768 1.0585973 1.0638433 :EIG00366: 1.0724058 1.0780761 1.0803520 1.0914720 1.0915627 :EIG00371: 1.1145205 1.1150183 1.1247978 1.1338027 1.1437805 :EIG00376: 1.1498453 1.1625842 1.1635382 1.1811336 1.1841293 :EIG00381: 1.1860083 1.1860177 1.1888103 1.1908159 1.1958205 :EIG00386: 1.1960414 1.2008022 1.2014542 1.2040514 1.2094588 :EIG00391: 1.2104677 1.2121956 1.2132342 1.2178185 1.2198744 :EIG00396: 1.2201671 1.2283894 1.2286257 1.2287032 1.2333366 :EIG00401: 1.2335589 1.2341669 1.2363381 1.2369302 1.2401588 :EIG00406: 1.2481520 1.2504093 1.2533928 1.2842616 1.2844090 :EIG00411: 1.3133399 1.3197990 1.3202126 1.3251181 1.3278875 :EIG00416: 1.3280414 1.3316164 1.3368843 1.3645625 1.3669957 :EIG00421: 1.3710504 1.3759960 1.3787507 1.3792052 1.3792980 :EIG00426: 1.4055383 1.4064289 1.4292608 1.4650127 1.4652579 :EIG00431: 1.4766324 1.4768871 1.4774340 1.4775313 1.4883623 :EIG00436: 1.4893916 1.4985863 1.5119163 1.5141402 1.5229648 :EIG00441: 1.5232966 1.5310885 1.5418090 1.5422727 1.5438576 :EIG00446: 1.5458359 1.5466432 1.5628434 1.5775821 1.5834817 :EIG00451: 1.5911377 1.5942115 1.6023368 1.6027454 1.6041382 :EIG00456: 1.6045987 1.6087117 1.6145349 1.6148692 1.6182113 :EIG00461: 1.6231238 1.6245049 1.6257115 1.6258176 1.6406861 :EIG00466: 1.6430916 1.6598852 1.6638278 1.6740747 1.6861920 :EIG00471: 1.6960033 1.6983790 1.7067803 1.7162784 1.7209651 :EIG00476: 1.7215431 1.7223140 1.7298062 1.7306189 1.7512880 :EIG00481: 1.7597697 1.7642613 1.7700120 1.8000250 1.8145139 :EIG00486: 1.8177479 1.8356510 1.8357404 1.8420154 1.8422323 :EIG00491: 1.8622587 1.8624462 1.8734100 1.8755011 1.8895571 :EIG00496: 1.9007233 1.9007670 1.9106041 1.9152637 1.9204194 :EIG00501: 1.9365786 1.9471784 1.9521605 1.9554543 1.9579430 :EIG00506: 1.9602864 1.9622745 1.9670192 1.9751538 1.9768585 :EIG00511: 1.9769564 2.0042000 2.0173405 2.0231435 2.0246402 :EIG00516: 2.0284268 2.0358463 2.0368186 2.0368881 2.0473337 :EIG00521: 2.0562545 2.0567619 2.0572759 2.0643696 2.0669199 :EIG00526: 2.0696029 2.0722199 2.0724769 2.0786643 2.0805031 :EIG00531: 2.0814798 2.0828264 2.0860929 2.0863164 2.0873666 :EIG00536: 2.0898690 2.0968492 2.0970180 2.1090704 2.1143916 :EIG00541: 2.1200184 2.1288612 2.1350017 2.1373523 2.1386645 :EIG00546: 2.1392667 2.1411981 2.1450946 2.1463440 2.1516064 :EIG00551: 2.1528631 2.1536581 2.1566621 2.1593696 2.1617156 :EIG00556: 2.1620551 2.1634535 2.1688977 2.1693186 2.1697870 :EIG00561: 2.1715355 2.1746168 2.1816074 2.1833613 2.1934369 :EIG00566: 2.1983878 2.1984345 2.2169111 2.2197496 2.2214793 :EIG00571: 2.2308895 2.2412195 2.2482532 2.2493732 2.2891763 :EIG00576: 2.2933763 2.2985735 2.3011160 2.3028122 2.3078962 :EIG00581: 2.3123181 2.3141317 2.3164804 2.3198826 2.3238336 :EIG00586: 2.3263280 2.3443141 2.3468801 2.3549810 2.3582789 :EIG00591: 2.3590091 2.3598957 2.3632752 2.3634784 2.3642996 :EIG00596: 2.3725680 2.3759542 2.3763541 2.3797876 2.3880996 :EIG00601: 2.3906603 2.3953180 2.4036685 2.4049358 2.4084662 :EIG00606: 2.4089148 2.4094631 2.4109067 2.4114281 2.4194632 :EIG00611: 2.4261863 2.4264425 2.4359490 2.4364712 2.4398254 :EIG00616: 2.4400665 2.4420307 2.4424221 2.4483728 2.4507444 :EIG00621: 2.4528416 2.4570997 2.4606958 2.4617996 2.4647553 :EIG00626: 2.4661568 2.4693100 2.4699738 2.4863195 2.4915157 :EIG00631: 2.4936315 2.4950304 2.4980160 2.5009571 2.5183925 :EIG00636: 2.5228827 2.5264734 2.5272316 2.5304303 2.5335720 :EIG00641: 2.5359814 2.5429683 2.5447079 2.5454250 2.5498834 :EIG00646: 2.5526034 2.5587961 2.5594552 2.5612594 2.5630651 :EIG00651: 2.5678659 2.5696764 2.5801811 2.5835840 2.5863658 :EIG00656: 2.5909684 2.6051710 2.6055608 2.6061217 2.6140679 :EIG00661: 2.6185442 2.6249543 2.6377677 2.6385996 2.6473727 :EIG00666: 2.6544029 2.6556640 2.6564563 2.6586197 2.6627705 :EIG00671: 2.6745763 2.6751539 2.6752058 2.6824606 2.6853620 :EIG00676: 2.6869553 2.6875604 2.6889460 2.7176599 2.7229000 :EIG00681: 2.7252592 2.7257435 2.7315569 2.7344923 2.7356237 :EIG00686: 2.7509648 2.7553396 2.7571895 2.7595255 2.7626653 :EIG00691: 2.7661444 2.7663147 2.7664832 2.7671468 2.7687046 :EIG00696: 2.7721951 2.7774376 2.7777787 2.7914560 2.7950978 :EIG00701: 2.7967810 2.8019967 2.8071711 2.8104184 2.8157689 :EIG00706: 2.8168671 2.8196543 2.8301420 2.8309233 2.8313430 :EIG00711: 2.8339474 2.8374083 2.8402050 2.8420050 2.8434769 :EIG00716: 2.8442083 2.8481788 2.8489784 2.8503047 2.8575670 :EIG00721: 2.8603737 2.8618220 2.8703821 2.8789149 2.8874493 :EIG00726: 2.8953421 2.8986257 2.8998368 2.9091532 2.9096023 :EIG00731: 2.9170863 2.9173925 2.9177880 2.9202514 2.9244632 :EIG00736: 2.9247287 2.9279346 2.9349987 2.9439195 2.9506748 :EIG00741: 2.9519400 2.9531773 2.9535004 2.9593313 2.9643716 :EIG00746: 2.9724516 2.9772717 2.9793282 2.9903097 2.9951725 :EIG00751: 3.0067613 3.0223887 3.0271621 3.0285256 3.0307718 :EIG00756: 3.0342705 3.0355780 3.0374906 3.0451193 3.0481766 :EIG00761: 3.0499856 3.0524681 3.0558283 3.0582855 3.0626510 :EIG00766: 3.0711442 3.0720858 3.0815944 3.0826380 3.0856456 :EIG00771: 3.0921804 3.0940274 3.0981104 3.1059611 3.1083181 :EIG00776: 3.1160288 3.1169825 3.1185159 3.1225266 3.1241977 :EIG00781: 3.1252391 3.1320889 3.1329090 3.1413680 3.1447616 :EIG00786: 3.1476703 3.1493744 3.1504382 3.1568531 3.1628564 :EIG00791: 3.1640231 3.1666994 3.1677738 3.1717577 3.1722941 :EIG00796: 3.1738797 3.1760602 3.1824780 3.1856387 3.1868496 :EIG00801: 3.1895002 3.1939806 3.1950953 3.2038459 3.2055345 :EIG00806: 3.2056250 3.2193483 3.2239126 3.2262876 3.2288219 :EIG00811: 3.2307661 3.2376435 3.2433777 3.2443178 3.2455674 :EIG00816: 3.2516357 3.2528514 3.2571193 3.2588658 3.2761184 :EIG00821: 3.2783174 3.2839577 3.2912826 3.2951086 3.2983183 :EIG00826: 3.3054041 3.3128430 3.3171045 3.3300657 3.3569078 :EIG00831: 3.3658639 3.3716803 3.3738926 3.3788081 3.3799291 :EIG00836: 3.3841747 3.3875535 3.3878748 3.3882273 3.3974290 :EIG00841: 3.4015779 3.4024989 3.4110853 3.4124218 3.4145969 :EIG00846: 3.4206224 3.4317882 3.4337242 3.4355388 3.4355643 :EIG00851: 3.4455076 3.4479021 3.4494599 3.4506870 3.4563245 :EIG00856: 3.4586359 3.4588129 3.4643670 3.4668131 3.4694304 :EIG00861: 3.4719250 3.4769460 3.4806860 3.4890088 3.4955529 :EIG00866: 3.4977029 3.5012367 3.5021750 3.5031304 3.5068584 :EIG00871: 3.5083464 3.5083492 3.5135880 3.5155316 3.5206765 :EIG00876: 3.5229626 3.5234459 3.5241093 3.5260877 3.5407843 :EIG00881: 3.5473086 3.5498214 3.5523142 3.5584104 3.5587738 :EIG00886: 3.5622691 3.5663664 3.5677826 3.5759732 3.5764857 :EIG00891: 3.5782880 3.5815925 3.5864972 3.5929379 3.5934084 :EIG00896: 3.6017926 3.6024702 3.6033653 3.6070069 3.6099800 :EIG00901: 3.6100572 3.6132208 3.6136632 3.6140267 3.6204962 :EIG00906: 3.6214107 3.6247302 3.6251497 3.6269616 3.6313546 :EIG00911: 3.6350052 3.6395375 3.6439430 3.6473965 3.6511540 :EIG00916: 3.6532072 3.6590204 3.6625802 3.6688164 3.6694926 :EIG00921: 3.6907315 3.6937064 3.6986541 3.7054820 3.7088054 :EIG00926: 3.7105950 3.7130356 3.7140287 3.7168678 3.7176190 :EIG00931: 3.7234969 3.7266162 3.7326117 3.7342989 3.7432856 :EIG00936: 3.7513817 3.7517586 3.7542886 3.7611162 3.7611784 :EIG00941: 3.7632437 3.7660681 3.7670615 3.7697761 3.7759907 :EIG00946: 3.7779106 3.7796794 3.7809022 3.7883800 3.7905253 :EIG00951: 3.7970157 3.7980705 3.8015645 3.8043049 3.8063814 :EIG00956: 3.8064898 3.8072867 3.8199478 3.8202889 3.8204829 :EIG00961: 3.8231859 3.8238066 3.8277811 3.8303624 3.8414963 :EIG00966: 3.8420674 3.8433100 3.8483775 3.8505292 3.8542734 :EIG00971: 3.8559615 3.8574748 3.8624180 3.8631120 3.8694338 :EIG00976: 3.8706558 3.8737503 3.8740717 3.8784241 3.8797839 :EIG00981: 3.8839606 3.8863265 3.8897500 3.8927418 3.8931820 :EIG00986: 3.8976313 3.9059125 3.9119156 3.9136662 3.9157393 :EIG00991: 3.9161954 3.9173222 3.9199644 3.9209479 3.9232007 :EIG00996: 3.9232994 3.9346076 3.9364343 3.9399892 3.9400055 :EIG01001: 3.9401280 3.9472964 3.9501129 3.9544186 3.9572058 :EIG01006: 3.9640384 3.9665320 3.9674660 3.9731977 3.9742276 :EIG01011: 3.9764671 3.9785240 3.9810668 3.9815119 3.9824401 :EIG01016: 3.9924418 3.9943552 3.9982463 3.9991829 4.0174380 :EIG01021: 4.0186566 4.0191835 4.0219682 4.0236084 4.0264339 :EIG01026: 4.0292852 4.0339480 4.0362719 4.0458471 4.0500843 :EIG01031: 4.0511208 4.0520927 4.0579167 4.0624204 4.0631135 :EIG01036: 4.0674900 4.0743248 4.0748257 4.0821370 4.0843686 :EIG01041: 4.0863677 4.0875125 4.0878216 4.0911703 4.0946058 :EIG01046: 4.1040402 4.1075153 4.1097103 4.1105993 4.1106361 :EIG01051: 4.1177993 4.1254325 4.1288285 4.1345720 4.1443445 :EIG01056: 4.1461986 4.1493464 4.1547695 4.1594350 4.1656285 :EIG01061: 4.1704342 4.1746601 4.1802683 4.1820847 4.1839700 :EIG01066: 4.1900129 4.1920467 4.1954070 4.1978256 4.1986149 :EIG01071: 4.2051321 4.2095342 4.2141624 4.2159462 4.2201069 :EIG01076: 4.2207023 4.2212281 4.2379798 4.2496226 4.2499552 :EIG01081: 4.2590020 4.2646612 4.2660258 4.2702590 4.2728373 :EIG01086: 4.2765022 4.2771071 4.2808875 4.2854934 4.2885044 :EIG01091: 4.2905780 4.2944638 4.2981912 4.2985076 4.3021098 :EIG01096: 4.3033819 4.3051462 4.3201840 4.3251372 4.3302272 :EIG01101: 4.3304033 4.3354221 4.3404797 4.3424858 4.3453816 :EIG01106: 4.3459870 4.3521523 4.3627094 4.3663430 4.3667441 :EIG01111: 4.3680857 4.3718814 4.3758169 4.3811871 4.3829558 :EIG01116: 4.3896549 4.3974179 4.3974442 4.4002335 4.4018858 :EIG01121: 4.4040308 4.4056834 4.4085185 4.4160090 4.4206837 :EIG01126: 4.4253105 4.4269963 4.4276123 4.4287355 4.4302076 :EIG01131: 4.4345103 4.4352049 4.4412700 4.4435259 4.4450786 :EIG01136: 4.4505868 4.4509474 4.4509946 4.4530747 4.4609291 :EIG01141: 4.4630826 4.4647499 4.4653723 4.4668111 4.4713710 :EIG01146: 4.4723287 4.4741138 4.4795186 4.4885193 4.4929449 :EIG01151: 4.4947770 4.4959997 4.5011720 4.5018037 4.5057705 :EIG01156: 4.5063046 4.5149783 4.5162614 4.5195720 4.5213381 :EIG01161: 4.5225103 4.5389574 4.5394073 4.5408174 4.5444754 :EIG01166: 4.5479006 4.5531226 4.5583696 4.5598085 4.5606934 :EIG01171: 4.5643063 4.5686517 4.5733655 4.5811284 4.5828054 :EIG01176: 4.5843520 4.5884846 4.5887411 4.5906758 4.5939005 :EIG01181: 4.5992534 4.6035701 4.6047721 4.6086437 4.6087078 :EIG01186: 4.6140614 4.6144250 4.6220011 4.6249224 4.6261984 :EIG01191: 4.6267789 4.6326477 4.6346092 4.6348336 4.6356985 :EIG01196: 4.6376682 4.6470302 4.6474929 4.6491992 4.6502601 :EIG01201: 4.6533287 4.6613191 4.6672067 4.6689659 4.6775888 :EIG01206: 4.6779805 4.6785063 4.6848017 4.6905200 4.6913348 :EIG01211: 4.6920584 4.7036970 4.7094492 4.7143839 4.7201452 :EIG01216: 4.7210670 4.7244336 4.7264905 4.7286550 4.7323757 :EIG01221: 4.7363507 4.7377059 4.7409887 4.7435911 4.7443130 :EIG01226: 4.7483774 4.7576643 4.7604667 4.7624681 4.7634544 :EIG01231: 4.7721020 4.7721047 4.7751577 4.7787844 4.7789491 :EIG01236: 4.7856711 4.7864779 4.7875604 4.7975426 4.7992116 :EIG01241: 4.8088503 4.8128500 4.8152394 4.8169079 4.8354768 :EIG01246: 4.8380102 4.8389590 4.8458278 4.8464336 4.8512852 :EIG01251: 4.8541970 4.8602596 4.8742456 4.8765552 4.8846667 :EIG01256: 4.8880125 4.8893678 4.8906542 4.8930061 4.8935000 :EIG01261: 4.8979704 4.8986969 4.8995126 4.9010166 4.9096658 :EIG01266: 4.9136207 4.9173173 4.9182002 4.9201123 4.9220811 :EIG01271: 4.9226534 4.9252884 4.9279170 4.9311516 4.9317854 :EIG01276: 4.9323871 4.9345355 4.9395706 4.9489607 4.9490792 :EIG01281: 4.9514557 4.9543940 4.9546255 4.9603242 4.9609633 :EIG01286: 4.9685845 4.9730514 4.9747458 4.9748728 4.9792757 :EIG01291: 4.9828852 4.9848954 4.9920811 4.9931166 4.9961809 :EIG01296: 4.9972550 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2718161 -6.2718161 -6.2718143 -6.2718143 -6.2718127 -6.2718127 -6.2718125 -6.2718125 -6.2715064 -6.2715064 -6.2715063 -6.2715063 -6.2715056 -6.2715056 -6.2715056 -6.2715056 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.262894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.055014.0457 1.0351 1.0352 1.0326 0.6816 1.2625 0.7045 1.2887 1.2889 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: 2.0268 -6.1621 5.8364 -3.0928 0.5010 -0.1817 14.0005 -3.6504 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 0.2137 0.1459 0.2377 4.5540 0.4399 0.0452 0.2740 QXX QXY QYY QZZ UP TO R :VZZ001: 0.02135 -0.00220 0.01440 -0.03575 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.262895 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.055014.0457 1.0351 1.0352 1.0326 0.6816 1.2625 0.7045 1.2887 1.2889 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: 2.0267 -6.1623 5.8364 -3.0928 0.5013 -0.1815 14.0005 -3.6504 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: 0.1441 0.2130 0.1459 0.2375 4.5537 0.4399 0.0452 0.2738 QXX QXY QYY QZZ UP TO R :VZZ002: 0.02188 0.00148 0.01250 -0.03437 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504464 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1608 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9129 -1.9004 5.2111 -0.5884 0.0096 -0.4419 0.0015 -0.5484 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 0.3233 0.1698 0.3246 0.1512 0.3098 0.0125 0.3095 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09589 -3.28631 3.11538 -6.21127 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504111 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9130 -1.9006 5.2113 -0.5887 0.0097 -0.4389 0.0015 -0.5478 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0332 0.3203 0.1695 0.3230 0.1507 0.3093 0.0125 0.3102 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09862 -3.25800 3.08874 -6.18736 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504465 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1608 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9129 -1.9004 5.2111 -0.5884 0.0096 -0.4420 0.0015 -0.5485 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 0.3230 0.1698 0.3244 0.1512 0.3097 0.0125 0.3094 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09765 3.28596 3.11431 -6.21195 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504166 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9130 -1.9007 5.2114 -0.5887 0.0097 -0.4389 0.0015 -0.5495 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 0.3209 0.1694 0.3233 0.1507 0.3095 0.0125 0.3100 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10068 3.25688 3.08690 -6.18758 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481668 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7910 0.0137 0.0033 1.3124 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6397 -0.6873 0.1073 -0.1908 0.0029 -1.1310 0.0007 -1.5100 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: 0.0330 0.2489 3.6837 0.2890 0.0108 0.4107 0.0025 0.4222 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67455 -0.04925 -3.69027 7.36481 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481616 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1956 0.0105 0.0010 0.0004 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: 1.6398 -0.6875 0.1062 -0.1926 0.0029 -1.1341 0.0007 -1.5078 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: 0.0330 0.2429 3.6846 0.2853 0.0108 0.4101 0.0025 0.4219 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66075 -0.07839 -3.65429 7.31504 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481681 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7910 0.0137 0.0033 1.3124 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6397 -0.6873 0.1072 -0.1910 0.0029 -1.1308 0.0007 -1.5106 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: 0.0330 0.2484 3.6838 0.2887 0.0108 0.4104 0.0025 0.4220 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67429 0.07870 -3.68961 7.36391 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481629 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1956 0.0105 0.0010 0.0004 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: 1.6398 -0.6875 0.1058 -0.1934 0.0029 -1.1341 0.0007 -1.5082 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: 0.0330 0.2436 3.6851 0.2856 0.0108 0.4104 0.0025 0.4220 QXX QXY QYY QZZ UP TO R :VZZ010: -3.65877 0.05131 -3.65521 7.31397 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611739 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6318 -0.7970 0.1632 -0.2139 0.0087 -1.1942 0.0020 -1.9001 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: 0.0353 0.2720 3.7326 0.2969 0.0275 0.4354 0.0072 0.4043 QXX QXY QYY QZZ UP TO R :VZZ011: 3.11137 8.33938 3.11070 -6.22207 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611738 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6318 -0.7970 0.1626 -0.2147 0.0087 -1.1944 0.0020 -1.9009 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: 0.0353 0.2716 3.7332 0.2967 0.0275 0.4354 0.0072 0.4042 QXX QXY QYY QZZ UP TO R :VZZ012: 3.11166 8.33899 3.11093 -6.22259 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.011013 :SUM : SUM OF EIGENVALUES = -751.107360720 :XSUM : SUM OF EIGENVALUES = -751.632762273 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3360025346 Phidc= 94.046289602 Eimp-TrlogGimp= -43.1253194767 Tr(Sigma*G)/2-Phidc= -50.7102870674 = 17.5623738806 sum_i Sigma_oo(i)*n(i)/2= 43.5755595837 *n/2= 44.2808605919 :EORB -29.8171014474 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.714511741 0.000000000 0.000000000 16.714511741 :1S 001: 1S -5586.622930766 Ry :2S 001: 2S -975.814764062 Ry :2PP001: 2P* -934.595179901 Ry :2P 001: 2P -814.950549696 Ry :3S 001: 3S -227.534542082 Ry :3PP001: 3P* -209.096845121 Ry :3P 001: 3P -182.897438462 Ry :3DD001: 3D* -152.169152488 Ry :3D 001: 3D -146.508447642 Ry :4S 001: 4S -47.830128455 Ry :4PP001: 4P* -40.053935111 Ry :4P 001: 4P -33.857463545 Ry :4DD001: 4D* -21.125944141 Ry :4D 001: 4D -19.975793814 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.448928392 0.000000000 0.000000000 -16.448928392 :1S 002: 1S -5586.622955648 Ry :2S 002: 2S -975.814789978 Ry :2PP002: 2P* -934.595205577 Ry :2P 002: 2P -814.950575524 Ry :3S 002: 3S -227.534568289 Ry :3PP002: 3P* -209.096871406 Ry :3P 002: 3P -182.897464501 Ry :3DD002: 3D* -152.169178834 Ry :3D 002: 3D -146.508473949 Ry :4S 002: 4S -47.830146449 Ry :4PP002: 4P* -40.053952934 Ry :4P 002: 4P -33.857479985 Ry :4DD002: 4D* -21.125960191 Ry :4D 002: 4D -19.975809434 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 62.364426722 0.000000000 0.000000000 -62.364426722 :1S 003: 1S -1169.797963018 Ry :2S 003: 2S -157.408683189 Ry :2PP003: 2P* -143.146923552 Ry :2P 003: 2P -138.118915597 Ry :3S 003: 3S -23.407702815 Ry :3PP003: 3P* -18.228924465 Ry :3P 003: 3P -17.458167132 Ry :3DD003: 3D* -8.371324440 Ry :3D 003: 3D -8.236832588 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 72.149082277 0.000000000 0.000000000 -72.149082277 :1S 004: 1S -1169.798222113 Ry :2S 004: 2S -157.408959047 Ry :2PP004: 2P* -143.147197934 Ry :2P 004: 2P -138.119190277 Ry :3S 004: 3S -23.407980944 Ry :3PP004: 3P* -18.229202809 Ry :3P 004: 3P -17.458445672 Ry :3DD004: 3D* -8.371604320 Ry :3D 004: 3D -8.237112539 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 62.287701939 0.000000000 0.000000000 -62.287701939 :1S 005: 1S -1169.797944467 Ry :2S 005: 2S -157.408665430 Ry :2PP005: 2P* -143.146905686 Ry :2P 005: 2P -138.118897750 Ry :3S 005: 3S -23.407686185 Ry :3PP005: 3P* -18.228907847 Ry :3P 005: 3P -17.458150564 Ry :3DD005: 3D* -8.371307918 Ry :3D 005: 3D -8.236816085 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 72.255134434 0.000000000 0.000000000 -72.255134434 :1S 006: 1S -1169.798293038 Ry :2S 006: 2S -157.409026372 Ry :2PP006: 2P* -143.147265819 Ry :2P 006: 2P -138.119258065 Ry :3S 006: 3S -23.408042680 Ry :3PP006: 3P* -18.229264556 Ry :3P 006: 3P -17.458507235 Ry :3DD006: 3D* -8.371665889 Ry :3D 006: 3D -8.237174042 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.143478585 0.000000000 0.000000000 -274.143478585 :1S 007: 1S -36.558650001 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.360835434 0.000000000 0.000000000 -273.360835434 :1S 008: 1S -36.558844629 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.144473813 0.000000000 0.000000000 -274.144473813 :1S 009: 1S -36.558658287 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.355680923 0.000000000 0.000000000 -273.355680923 :1S 010: 1S -36.558859476 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.559112105 153.834415136 -153.835038317 -1.311855804 :1S 011: 1S -36.613534375 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.570688092 153.843953070 -153.841850974 1.314271543 :1S 012: 1S -36.613543074 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7701.909916 0.000000 5496468.651698 5504170.561614 :RTO002: 2 7701.908709 0.000000 5496468.659245 5504170.567954 :RTO003: 3 163.909135 0.000000 72195.827919 72359.737054 :RTO004: 4 163.932557 0.000000 72195.827067 72359.759624 :RTO005: 5 163.908781 0.000000 72195.827834 72359.736616 :RTO006: 6 163.933084 0.000000 72195.827418 72359.760502 :RTO007: 7 15.099536 0.000000 304.081852 319.181388 :RTO008: 8 15.100735 0.000000 304.081762 319.182497 :RTO009: 9 15.099799 0.000000 304.081854 319.181653 :RTO010: 10 15.100872 0.000000 304.081763 319.182635 :RTO011: 11 14.906545 0.000000 304.063070 318.969615 :RTO012: 12 14.906468 0.000000 304.063070 318.969538 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3454540 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628807 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628809 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042678 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039150 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042690 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039698 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816679 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4816158 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816813 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4816291 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6117394 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117382 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00838 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3395606 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2631607 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2631637 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041821 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039685 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041994 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039241 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816403 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815854 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816388 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815820 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115177 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6115147 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004032 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003247 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000660 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000548 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000489 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000404 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000373 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000382 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000442 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000500 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002432 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002459 :DIS : CHARGE DISTANCE ( 0.0004032 for atom 1 spin 1) 0.0001490 :BIG check (qbig,qrms,qtot) 0.134D-03 0.137D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.938360570626336E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89081 DISTAN 0.240D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.428D-02 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.603D-01 0.200D+00 0.550D+00 0.603D-01 :DIRM : MEMORY 5/8 RESCALE 1.986 RED 0.573 PRED 0.279 NEXT 0.182 :INFO : DMIXM and Projections 0.603D-01 0.182D+00 :DIRP : |BROYD|= 0.151D-02 |PRATT|= 0.383D-03 ANGLE= 130.5 DEGREES :DIRB : |BROYD|= 0.358D-02 |PRATT|= 0.758D-03 ANGLE= 105.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3429617 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628084 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628122 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041756 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039755 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041820 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039133 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816390 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815863 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816356 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815787 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114905 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114861 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.59018895 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.504 0.000 0.000 -4.504 partial forces :FOR002: 2.ATOM 4.394 0.000 0.000 4.394 partial forces :FOR003: 3.ATOM 4.288 0.000 0.000 -4.288 partial forces :FOR004: 4.ATOM 4.508 0.000 0.000 -4.508 partial forces :FOR005: 5.ATOM 4.302 0.000 0.000 -4.302 partial forces :FOR006: 6.ATOM 4.494 0.000 0.000 -4.494 partial forces :FOR007: 7.ATOM 89.987 0.000 0.000 89.987 partial forces :FOR008: 8.ATOM 89.182 0.000 0.000 89.182 partial forces :FOR009: 9.ATOM 90.000 0.000 0.000 90.000 partial forces :FOR010: 10.ATOM 89.165 0.000 0.000 89.165 partial forces :FOR011: 11.ATOM 78.763 -55.690 55.694 0.542 partial forces :FOR012: 12.ATOM 78.751 -55.687 55.681 -0.550 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.504 partial forces :FCA002: 2.ATOM 0.000 0.000 4.394 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.288 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.508 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.302 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.494 partial forces :FCA007: 7.ATOM 0.000 0.000 89.987 partial forces :FCA008: 8.ATOM 0.000 0.000 89.182 partial forces :FCA009: 9.ATOM 0.000 0.000 90.000 partial forces :FCA010: 10.ATOM 0.000 0.000 89.165 partial forces :FCA011: 11.ATOM -55.690 55.694 0.542 partial forces :FCA012: 12.ATOM -55.687 55.681 -0.550 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.504492055 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.394218088 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.288116916 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.508372818 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.301930442 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.494158528 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.987321474 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.181789752 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.000186538 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.165288586 partial forces :FGL011: 11.ATOM -55.690208280 55.694431188 0.541661394 partial forces :FGL012: 12.ATOM -55.687453085 55.681111349 -0.550386892 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE145:145. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83984E-01 :EFG001: EFG = -0.60764 *10**21 V / m**2 V20 TOT/SRF= -0.52623 -0.09882 V22 TOT/SRF= 0.00346 0.00003 V22M TOT/SRF= -0.00261 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30728 -0.00261 0.00000 0.30815 0.00000 0.00000 -0.00261 0.30036 0.00000 0.00000 0.29948 0.00000 0.00000 0.00000 -0.60764 0.00000 0.00000 -0.60764 MAIN DIRECTIONS OF THE EFG 1.0000 0.3348 0.0000 -0.3348 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.5 :ETA001: ASYMM. ETA = 0.01426 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83982E-01 :EFG002: EFG = -0.60563 *10**21 V / m**2 V20 TOT/SRF= -0.52449 -0.09882 V22 TOT/SRF= 0.00535 0.00002 V22M TOT/SRF= 0.00098 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30816 0.00098 0.00000 0.30825 0.00000 0.00000 0.00098 0.29747 0.00000 0.00000 0.29738 0.00000 0.00000 0.00000 -0.60563 0.00000 0.00000 -0.60563 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0909 0.0000 0.0909 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 5.2 :ETA002: ASYMM. ETA = 0.01795 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25189E+00 :EFG003: EFG = 6.42201 *10**21 V / m**2 V20 TOT/SRF= -5.39375 -0.03089 V22 TOT/SRF= -0.01029 -0.00007 V22M TOT/SRF= -3.30791 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10379 -3.30791 0.00000 -0.19385 0.00000 0.00000 -3.30791 3.12437 0.00000 0.00000 6.42201 0.00000 0.00000 0.00000 -6.22816 0.00000 0.00000 -6.22816 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9969 0.0000 0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93963 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25161E+00 :EFG004: EFG = 6.38142 *10**21 V / m**2 V20 TOT/SRF= -5.37488 -0.03090 V22 TOT/SRF= 0.00556 0.00008 V22M TOT/SRF= -3.27823 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10875 -3.27823 0.00000 6.38142 0.00000 0.00000 -3.27823 3.09763 0.00000 0.00000 -0.17504 0.00000 0.00000 0.00000 -6.20638 0.00000 0.00000 -6.20638 MAIN DIRECTIONS OF THE EFG 1.0000 0.9983 0.0000 -0.9983 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94514 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25187E+00 :EFG005: EFG = 6.42203 *10**21 V / m**2 V20 TOT/SRF= -5.39418 -0.03090 V22 TOT/SRF= -0.00865 -0.00007 V22M TOT/SRF= 3.30769 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10568 3.30769 0.00000 -0.19336 0.00000 0.00000 3.30769 3.12299 0.00000 0.00000 6.42203 0.00000 0.00000 0.00000 -6.22866 0.00000 0.00000 -6.22866 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.93978 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25156E+00 :EFG006: EFG = 6.38081 *10**21 V / m**2 V20 TOT/SRF= -5.37537 -0.03090 V22 TOT/SRF= 0.00734 0.00008 V22M TOT/SRF= 3.27733 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11082 3.27733 0.00000 6.38081 0.00000 0.00000 3.27733 3.09613 0.00000 0.00000 -0.17387 0.00000 0.00000 0.00000 -6.20694 0.00000 0.00000 -6.20694 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94550 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69544E+00 :EFG007: EFG = 8.06252 *10**21 V / m**2 V20 TOT/SRF= 6.98235 0.56488 V22 TOT/SRF= 0.00916 -0.00001 V22M TOT/SRF= -0.05019 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02210 -0.05019 0.00000 -3.98024 0.00000 0.00000 -0.05019 -4.04042 0.00000 0.00000 -4.08228 0.00000 0.00000 0.00000 8.06252 0.00000 0.00000 8.06252 MAIN DIRECTIONS OF THE EFG 1.0000 0.8340 0.0000 -0.8340 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 39.8 :ETA007: ASYMM. ETA = 0.01266 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69523E+00 :EFG008: EFG = 8.01438 *10**21 V / m**2 V20 TOT/SRF= 6.94066 0.56446 V22 TOT/SRF= -0.00448 0.00007 V22M TOT/SRF= -0.07949 -0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01167 -0.07949 0.00000 -4.08681 0.00000 0.00000 -0.07949 -4.00271 0.00000 0.00000 -3.92757 0.00000 0.00000 0.00000 8.01438 0.00000 0.00000 8.01438 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9452 0.0000 0.9452 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.4 :ETA008: ASYMM. ETA = 0.01987 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69542E+00 :EFG009: EFG = 8.06172 *10**21 V / m**2 V20 TOT/SRF= 6.98166 0.56485 V22 TOT/SRF= 0.00915 -0.00002 V22M TOT/SRF= 0.07964 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02171 0.07964 0.00000 -3.95070 0.00000 0.00000 0.07964 -4.04002 0.00000 0.00000 -4.11103 0.00000 0.00000 0.00000 8.06172 0.00000 0.00000 8.06172 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8916 0.0000 0.8916 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.7 :ETA009: ASYMM. ETA = 0.01989 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69519E+00 :EFG010: EFG = 8.01338 *10**21 V / m**2 V20 TOT/SRF= 6.93979 0.56445 V22 TOT/SRF= -0.00328 0.00010 V22M TOT/SRF= 0.05197 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00998 0.05197 0.00000 -4.05877 0.00000 0.00000 0.05197 -4.00341 0.00000 0.00000 -3.95462 0.00000 0.00000 0.00000 8.01338 0.00000 0.00000 8.01338 MAIN DIRECTIONS OF THE EFG 1.0000 0.9388 0.0000 -0.9388 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.2 :ETA010: ASYMM. ETA = 0.01300 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54901E+00 :EFG011: EFG = 12.85432 *10**21 V / m**2 V20 TOT/SRF= -5.99747 -0.55161 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39158 0.95595 V21 TOT/SRF= 0.05716 0.00069 V21M TOT/SRF= -0.11939 -0.00159 3.46298 9.39158 0.05716 12.85432 0.00000 0.00000 9.39158 3.46231 -0.11939 0.00000 -5.91353 0.00000 0.05716 -0.11939 -6.92529 0.00000 0.00000 -6.94079 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0857 1.0000 -0.9995 0.0888 -0.0031 0.1744 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07991 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54900E+00 :EFG012: EFG = 12.85403 *10**21 V / m**2 V20 TOT/SRF= -5.99788 -0.55161 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39107 0.95594 V21 TOT/SRF= -0.05902 -0.00071 V21M TOT/SRF= 0.11687 0.00157 3.46323 9.39107 -0.05902 12.85403 0.00000 0.00000 9.39107 3.46253 0.11687 0.00000 -5.91292 0.00000 -0.05902 0.11687 -6.92576 0.00000 0.00000 -6.94112 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0854 1.0000 -0.9995 -0.0883 0.0029 -0.1736 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07999 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.545421023 0.000000000 0.000000000 -20.545421023 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.645258038 0.000000000 0.000000000 20.645258038 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.172375328 0.000000000 0.000000000 57.172375328 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.704493749 0.000000000 0.000000000 66.704493749 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.186635924 0.000000000 0.000000000 57.186635924 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.966686686 0.000000000 0.000000000 66.966686686 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.436993855 0.000000000 0.000000000 364.436993855 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.867025960 0.000000000 0.000000000 362.867025960 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.428894612 0.000000000 0.000000000 364.428894612 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.811651963 0.000000000 0.000000000 362.811651963 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.358187829 -209.549577840 209.555954133 1.857958008 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.351520553 -209.553019488 209.542486718 -1.924062882 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230702E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230702E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230715E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230715E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505323E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505323E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501955E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501955E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505295E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505295E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501909E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501909E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467607E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467607E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491300E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491300E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467601E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467601E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491792E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491792E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347602E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347602E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347596E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347596E-02 :DEN : DENSITY INTEGRAL = -154649.73127160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65275 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05617 -1.05616 :VZERO:v0,v0c,v0x 0.18807 0.65275 -0.46468 v5,v5c,v5x 0.18807 0.65275 -0.46468 :VZERY:v0,v0c,v0x -1.99231 -1.05617 -0.93614 v5,v5c,v5x -1.99230 -1.05616 -0.93614 :VZERX:v0,v0c,v0x -0.09592 0.50961 -0.60553 v5,v5c,v5x -0.09592 0.50961 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 145 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 145 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 149 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 148 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 145 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 175 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 199 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 200 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 200 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2721326 -6.2721308 -6.2721291 -6.2721289 -6.2718227 :EIG00006: -6.2718227 -6.2718220 -6.2718220 -3.6589456 -3.6589432 :EIG00011: -3.6589418 -3.6589405 -3.6589337 -3.6589322 -3.6589197 :EIG00016: -3.6589094 -3.6588888 -3.6588851 -3.6588721 -3.6588685 :EIG00021: -3.6588646 -3.6588622 -3.6588525 -3.6588500 -3.6572144 :EIG00026: -3.6571666 -3.6571551 -3.6571319 -3.6571254 -3.6571229 :EIG00031: -3.6571210 -3.6571017 -3.6511893 -3.6511865 -3.6511661 :EIG00036: -3.6511615 -3.6511402 -3.6511362 -3.6511141 -3.6511126 :EIG00041: -3.6502776 -3.6502717 -3.6502605 -3.6502591 -3.6502531 :EIG00046: -3.6502513 -3.6502473 -3.6502390 -3.6502381 -3.6502240 :EIG00051: -3.6502137 -3.6502121 -3.6502044 -3.6502016 -3.6501983 :EIG00056: -3.6501968 -3.6410315 -3.6410285 -3.6410208 -3.6410162 :EIG00061: -3.6409922 -3.6409913 -3.6409887 -3.6409769 -3.1012370 :EIG00066: -3.1012311 -3.1012104 -3.1012075 -3.1011977 -3.1011922 :EIG00071: -3.1011910 -3.1011885 -3.0997984 -3.0997893 -3.0997745 :EIG00076: -3.0997729 -3.0997720 -3.0997652 -3.0997540 -3.0997404 :EIG00081: -3.0897668 -3.0897476 -3.0897432 -3.0897402 -3.0896801 :EIG00086: -3.0896801 -3.0896666 -3.0896665 -1.9094863 -1.9091844 :EIG00091: -1.9086740 -1.9082102 -1.9053293 -1.9048775 -1.9044662 :EIG00096: -1.9043833 -1.9043079 -1.9042917 -1.9041836 -1.9039592 :EIG00101: -1.9032023 -1.9031996 -1.9031966 -1.9031956 -0.8799083 :EIG00106: -0.8790612 -0.8778794 -0.8770585 -0.8159526 -0.8159507 :EIG00111: -0.8158628 -0.8158598 -0.7858527 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-0.0247110 :EIG00191: -0.0246868 -0.0246732 0.0718842 0.0718859 0.0734027 :EIG00196: 0.0734170 0.1554301 0.1554429 0.1564432 0.1564912 :EIG00201: 0.1584262 0.1584662 0.1594526 0.1594602 0.1845459 :EIG00206: 0.1847813 0.1867250 0.1890630 0.1927583 0.1927596 :EIG00211: 0.1962703 0.1962711 0.2040602 0.2042757 0.2049128 :EIG00216: 0.2056528 0.2083088 0.2086657 0.2092397 0.2096776 :EIG00221: 0.2447833 0.2538469 0.2641000 0.2683772 0.2893648 :EIG00226: 0.2895078 0.2898495 0.2900359 0.2905664 0.2909606 :EIG00231: 0.2916008 0.2930105 0.3313830 0.3318963 0.3356437 :EIG00236: 0.3372452 0.3497355 0.3504306 0.3514706 0.3523662 :EIG00241: 0.3587007 0.3587301 0.3616410 0.3617983 0.3618062 :EIG00246: 0.3631228 0.3638083 0.3645058 0.3654317 0.3665964 :EIG00251: 0.3752824 0.3823527 0.3827688 0.3829552 0.3838541 :EIG00256: 0.3843320 0.3904340 0.3944070 0.3957073 0.3965795 :EIG00261: 0.3982938 0.3991665 0.4003521 0.4010979 0.4018957 :EIG00266: 0.4033594 0.4136320 0.4166207 0.4171225 0.4195712 :EIG00271: 0.4216611 0.4220064 0.4229993 0.4232488 0.4258822 :EIG00276: 0.4259460 0.4260129 0.4262531 0.4300198 0.4307097 :EIG00281: 0.4375784 0.4376186 0.4448302 0.4448502 0.5123226 :EIG00286: 0.5123977 0.5194704 0.5196276 0.5288647 0.5291569 :EIG00291: 0.5345563 0.5348043 0.5452513 0.5452540 0.5457672 :EIG00296: 0.5457981 0.6130283 0.6130905 0.6132588 0.6139646 :EIG00301: 0.6152076 0.6160981 0.6163717 0.6166081 0.6869043 :EIG00306: 0.6869122 0.6878144 0.6878406 0.7261455 0.7313779 :EIG00311: 0.7342394 0.7343861 0.7960566 0.8047415 0.8080918 :EIG00316: 0.8182111 0.8195286 0.8290693 0.8374010 0.8377103 :EIG00321: 0.8398029 0.8400958 0.8429075 0.8563792 0.8762442 :EIG00326: 0.8762819 0.8928035 0.8928761 0.9194989 0.9196099 :EIG00331: 0.9196951 0.9364260 0.9431415 0.9437110 0.9458461 :EIG00336: 0.9563469 0.9648366 0.9690709 0.9873326 0.9996782 :EIG00341: 0.9997573 0.9998280 1.0000748 1.0021925 1.0113517 :EIG00346: 1.0241277 1.0256748 1.0258949 1.0267581 1.0276743 :EIG00351: 1.0387121 1.0412252 1.0424842 1.0442076 1.0494731 :EIG00356: 1.0528516 1.0537155 1.0539717 1.0556571 1.0570938 :EIG00361: 1.0573010 1.0573433 1.0574119 1.0586480 1.0638876 :EIG00366: 1.0724440 1.0780624 1.0803854 1.0914854 1.0915758 :EIG00371: 1.1145362 1.1150337 1.1248413 1.1338436 1.1438196 :EIG00376: 1.1498836 1.1626091 1.1635624 1.1811671 1.1841597 :EIG00381: 1.1860273 1.1860551 1.1888408 1.1908471 1.1958524 :EIG00386: 1.1960726 1.2008308 1.2014820 1.2041007 1.2095058 :EIG00391: 1.2105142 1.2122432 1.2132815 1.2178475 1.2199223 :EIG00396: 1.2202126 1.2284218 1.2286734 1.2287509 1.2333801 :EIG00401: 1.2336023 1.2342008 1.2363645 1.2369460 1.2401921 :EIG00406: 1.2481789 1.2504393 1.2534256 1.2842918 1.2844375 :EIG00411: 1.3133069 1.3198259 1.3202400 1.3251461 1.3279134 :EIG00416: 1.3280712 1.3315911 1.3369115 1.3645944 1.3670272 :EIG00421: 1.3710401 1.3760290 1.3787799 1.3792390 1.3793273 :EIG00426: 1.4055726 1.4064634 1.4292643 1.4650494 1.4652947 :EIG00431: 1.4765426 1.4767966 1.4773422 1.4774392 1.4883990 :EIG00436: 1.4894261 1.4985711 1.5119539 1.5141782 1.5230027 :EIG00441: 1.5233344 1.5310734 1.5417926 1.5422755 1.5438411 :EIG00446: 1.5458330 1.5466625 1.5628272 1.5775806 1.5834962 :EIG00451: 1.5911558 1.5942272 1.6023119 1.6027419 1.6041250 :EIG00456: 1.6045701 1.6086704 1.6144927 1.6148358 1.6181759 :EIG00461: 1.6230843 1.6244688 1.6256850 1.6257913 1.6406825 :EIG00466: 1.6430905 1.6598774 1.6638197 1.6740916 1.6862036 :EIG00471: 1.6960084 1.6983857 1.7067892 1.7162996 1.7209802 :EIG00476: 1.7215589 1.7223337 1.7298138 1.7306468 1.7512938 :EIG00481: 1.7597861 1.7642757 1.7700287 1.8000471 1.8145239 :EIG00486: 1.8177601 1.8356486 1.8357393 1.8420170 1.8422346 :EIG00491: 1.8622669 1.8624555 1.8734180 1.8755052 1.8895631 :EIG00496: 1.9007440 1.9007874 1.9106122 1.9152688 1.9204242 :EIG00501: 1.9365801 1.9471865 1.9521683 1.9554537 1.9579450 :EIG00506: 1.9602860 1.9622736 1.9670188 1.9751603 1.9768658 :EIG00511: 1.9769653 2.0042227 2.0173641 2.0231517 2.0246495 :EIG00516: 2.0284326 2.0358613 2.0368295 2.0369185 2.0473677 :EIG00521: 2.0562673 2.0567727 2.0573075 2.0643966 2.0669518 :EIG00526: 2.0696408 2.0722439 2.0724868 2.0787000 2.0805285 :EIG00531: 2.0815098 2.0828643 2.0861017 2.0863423 2.0873953 :EIG00536: 2.0898849 2.0968679 2.0970581 2.1090949 2.1144209 :EIG00541: 2.1200057 2.1288504 2.1349885 2.1373709 2.1386840 :EIG00546: 2.1392870 2.1412120 2.1451134 2.1463419 2.1516128 :EIG00551: 2.1528890 2.1536397 2.1566959 2.1593880 2.1616768 :EIG00556: 2.1620869 2.1634748 2.1689094 2.1693282 2.1698248 :EIG00561: 2.1715518 2.1746250 2.1816161 2.1833682 2.1934640 :EIG00566: 2.1983939 2.1984370 2.2169350 2.2197616 2.2214910 :EIG00571: 2.2308873 2.2412493 2.2482814 2.2494012 2.2892190 :EIG00576: 2.2933928 2.2985952 2.3011328 2.3028364 2.3079125 :EIG00581: 2.3123370 2.3141539 2.3164996 2.3198985 2.3238521 :EIG00586: 2.3263535 2.3443336 2.3468942 2.3549949 2.3583081 :EIG00591: 2.3590397 2.3599219 2.3632917 2.3635112 2.3643165 :EIG00596: 2.3725986 2.3759712 2.3763839 2.3798164 2.3881313 :EIG00601: 2.3906855 2.3953226 2.4036926 2.4049612 2.4084815 :EIG00606: 2.4089527 2.4094823 2.4109267 2.4114689 2.4194868 :EIG00611: 2.4261976 2.4264752 2.4359719 2.4364887 2.4398466 :EIG00616: 2.4401017 2.4420442 2.4424399 2.4483978 2.4507590 :EIG00621: 2.4528573 2.4571045 2.4607045 2.4618166 2.4647688 :EIG00626: 2.4661899 2.4693228 2.4700070 2.4863438 2.4915448 :EIG00631: 2.4936443 2.4950391 2.4980257 2.5009639 2.5183998 :EIG00636: 2.5229089 2.5264620 2.5272378 2.5304494 2.5336003 :EIG00641: 2.5360003 2.5429902 2.5447361 2.5454544 2.5499072 :EIG00646: 2.5526214 2.5588179 2.5594694 2.5612795 2.5630964 :EIG00651: 2.5678991 2.5696904 2.5802096 2.5836068 2.5863871 :EIG00656: 2.5909961 2.6051982 2.6055848 2.6061406 2.6140953 :EIG00661: 2.6185787 2.6249410 2.6377838 2.6386270 2.6473652 :EIG00666: 2.6544181 2.6556795 2.6564568 2.6586195 2.6628006 :EIG00671: 2.6745894 2.6751579 2.6752157 2.6824774 2.6853746 :EIG00676: 2.6869767 2.6875726 2.6889572 2.7176559 2.7228907 :EIG00681: 2.7252606 2.7257409 2.7315548 2.7344847 2.7356283 :EIG00686: 2.7509839 2.7553444 2.7572023 2.7595392 2.7627200 :EIG00691: 2.7661736 2.7662995 2.7665255 2.7671516 2.7686873 :EIG00696: 2.7721708 2.7774344 2.7777779 2.7914363 2.7950776 :EIG00701: 2.7967910 2.8019833 2.8071618 2.8104085 2.8157501 :EIG00706: 2.8168273 2.8196253 2.8301418 2.8309200 2.8313262 :EIG00711: 2.8339495 2.8374044 2.8401870 2.8419930 2.8434720 :EIG00716: 2.8442132 2.8481845 2.8489278 2.8502952 2.8575248 :EIG00721: 2.8603826 2.8618033 2.8703858 2.8789166 2.8874734 :EIG00726: 2.8953359 2.8986140 2.8998481 2.9091430 2.9095973 :EIG00731: 2.9170156 2.9173368 2.9177840 2.9202380 2.9244669 :EIG00736: 2.9247294 2.9279087 2.9350129 2.9439084 2.9506659 :EIG00741: 2.9519642 2.9531703 2.9534944 2.9593120 2.9643423 :EIG00746: 2.9724574 2.9772615 2.9793394 2.9902788 2.9951452 :EIG00751: 3.0067581 3.0223510 3.0271884 3.0284892 3.0306996 :EIG00756: 3.0342667 3.0356000 3.0375065 3.0450921 3.0481577 :EIG00761: 3.0499895 3.0524416 3.0558271 3.0582881 3.0626401 :EIG00766: 3.0711262 3.0720788 3.0815907 3.0826261 3.0856295 :EIG00771: 3.0921690 3.0940176 3.0980916 3.1059630 3.1083057 :EIG00776: 3.1160268 3.1169606 3.1184988 3.1225257 3.1242053 :EIG00781: 3.1252468 3.1321144 3.1329092 3.1413642 3.1447615 :EIG00786: 3.1476668 3.1493802 3.1504131 3.1568385 3.1628361 :EIG00791: 3.1640039 3.1666670 3.1677671 3.1717232 3.1722952 :EIG00796: 3.1738718 3.1760613 3.1824760 3.1855990 3.1868115 :EIG00801: 3.1894969 3.1939763 3.1950923 3.2038462 3.2055327 :EIG00806: 3.2056301 3.2193478 3.2239128 3.2262836 3.2288206 :EIG00811: 3.2307634 3.2376421 3.2433944 3.2443319 3.2455854 :EIG00816: 3.2516427 3.2528587 3.2571407 3.2588845 3.2761153 :EIG00821: 3.2782953 3.2839763 3.2912889 3.2951017 3.2982832 :EIG00826: 3.3054024 3.3128634 3.3171004 3.3300463 3.3569169 :EIG00831: 3.3658694 3.3716546 3.3738755 3.3787696 3.3799079 :EIG00836: 3.3841263 3.3875363 3.3878706 3.3882317 3.3974278 :EIG00841: 3.4015908 3.4025085 3.4110546 3.4123805 3.4145786 :EIG00846: 3.4206253 3.4317853 3.4337227 3.4355442 3.4355478 :EIG00851: 3.4454698 3.4479068 3.4494515 3.4506850 3.4563128 :EIG00856: 3.4586558 3.4588092 3.4643690 3.4668008 3.4694330 :EIG00861: 3.4719255 3.4769486 3.4806984 3.4890131 3.4955765 :EIG00866: 3.4977111 3.5012402 3.5021753 3.5031434 3.5068753 :EIG00871: 3.5083553 3.5083604 3.5135928 3.5155435 3.5206926 :EIG00876: 3.5229661 3.5234522 3.5241385 3.5260860 3.5408057 :EIG00881: 3.5473235 3.5498249 3.5523248 3.5584330 3.5587764 :EIG00886: 3.5622718 3.5663651 3.5677970 3.5759865 3.5764810 :EIG00891: 3.5782916 3.5816022 3.5864987 3.5929417 3.5934219 :EIG00896: 3.6017895 3.6024588 3.6033556 3.6069996 3.6099823 :EIG00901: 3.6100517 3.6132279 3.6136646 3.6140215 3.6205045 :EIG00906: 3.6214259 3.6247298 3.6251360 3.6269906 3.6313731 :EIG00911: 3.6350287 3.6395432 3.6439447 3.6474152 3.6511728 :EIG00916: 3.6532336 3.6590301 3.6625990 3.6688414 3.6695224 :EIG00921: 3.6907350 3.6937121 3.6986284 3.7054967 3.7087791 :EIG00926: 3.7105937 3.7130587 3.7140068 3.7168850 3.7176514 :EIG00931: 3.7235017 3.7266327 3.7326454 3.7343049 3.7433027 :EIG00936: 3.7514211 3.7517744 3.7543171 3.7611251 3.7611952 :EIG00941: 3.7632625 3.7660832 3.7670774 3.7698195 3.7760104 :EIG00946: 3.7779230 3.7797026 3.7809202 3.7884173 3.7905471 :EIG00951: 3.7970370 3.7980851 3.8015827 3.8043172 3.8064020 :EIG00956: 3.8065117 3.8073014 3.8199715 3.8203135 3.8205055 :EIG00961: 3.8232098 3.8238219 3.8278038 3.8303938 3.8415380 :EIG00966: 3.8420854 3.8433466 3.8483909 3.8505715 3.8543071 :EIG00971: 3.8559590 3.8575020 3.8624279 3.8631345 3.8694568 :EIG00976: 3.8706788 3.8737538 3.8740924 3.8784327 3.8798031 :EIG00981: 3.8839756 3.8863353 3.8897674 3.8927569 3.8932132 :EIG00986: 3.8976578 3.9059214 3.9119261 3.9136927 3.9157475 :EIG00991: 3.9162181 3.9173425 3.9199795 3.9209656 3.9232230 :EIG00996: 3.9233174 3.9346283 3.9364547 3.9400106 3.9400254 :EIG01001: 3.9401411 3.9473038 3.9501361 3.9544289 3.9572288 :EIG01006: 3.9640641 3.9665551 3.9674828 3.9732136 3.9742373 :EIG01011: 3.9764888 3.9785379 3.9810974 3.9815184 3.9824482 :EIG01016: 3.9924656 3.9943775 3.9982537 3.9992107 4.0174582 :EIG01021: 4.0186829 4.0191976 4.0219573 4.0236052 4.0264614 :EIG01026: 4.0292846 4.0339608 4.0362986 4.0458415 4.0500762 :EIG01031: 4.0511380 4.0521176 4.0579211 4.0624243 4.0631359 :EIG01036: 4.0675024 4.0743372 4.0748419 4.0821535 4.0843754 :EIG01041: 4.0863816 4.0875188 4.0878477 4.0911736 4.0946101 :EIG01046: 4.1040418 4.1075210 4.1097290 4.1106082 4.1106272 :EIG01051: 4.1177738 4.1254363 4.1288152 4.1345813 4.1443118 :EIG01056: 4.1461976 4.1493567 4.1547740 4.1594045 4.1656088 :EIG01061: 4.1704448 4.1746584 4.1802735 4.1820811 4.1839722 :EIG01066: 4.1900054 4.1920422 4.1954138 4.1978321 4.1985995 :EIG01071: 4.2051273 4.2095277 4.2141723 4.2159622 4.2200854 :EIG01076: 4.2207088 4.2212424 4.2379856 4.2496278 4.2499590 :EIG01081: 4.2590075 4.2646635 4.2660309 4.2702531 4.2728454 :EIG01086: 4.2765039 4.2770995 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4.8541982 4.8602658 4.8742473 4.8765769 4.8846745 :EIG01256: 4.8880083 4.8893739 4.8906671 4.8930098 4.8935105 :EIG01261: 4.8979757 4.8987092 4.8995158 4.9010383 4.9096678 :EIG01266: 4.9136438 4.9173248 4.9182186 4.9201318 4.9220818 :EIG01271: 4.9226794 4.9252923 4.9279485 4.9311681 4.9318026 :EIG01276: 4.9323820 4.9345268 4.9395923 4.9489875 4.9490982 :EIG01281: 4.9514848 4.9543940 4.9546367 4.9603429 4.9609997 :EIG01286: 4.9685964 4.9730521 4.9747656 4.9748769 4.9792915 :EIG01291: 4.9828958 4.9849168 4.9920912 4.9931337 4.9961863 :EIG01296: 4.9972606 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2721326 -6.2721326 -6.2721308 -6.2721308 -6.2721291 -6.2721291 -6.2721289 -6.2721289 -6.2718227 -6.2718227 -6.2718227 -6.2718227 -6.2718220 -6.2718220 -6.2718220 -6.2718220 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.265045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.057114.0457 1.0352 1.0352 1.0326 0.6819 1.2626 0.7046 1.2896 1.2898 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: 2.0252 -6.1671 5.8361 -3.0932 0.2535 -0.3366 14.0006 -3.6507 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: 0.1456 0.2225 0.1462 0.2396 4.8035 0.4422 0.0451 0.2771 QXX QXY QYY QZZ UP TO R :VZZ001: 0.06489 -0.00222 0.05800 -0.12290 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.265056 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.057114.0457 1.0352 1.0352 1.0326 0.6819 1.2626 0.7046 1.2896 1.2897 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: 2.0252 -6.1671 5.8361 -3.0932 0.2541 -0.3359 14.0006 -3.6507 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: 0.1456 0.2223 0.1462 0.2394 4.8030 0.4421 0.0451 0.2768 QXX QXY QYY QZZ UP TO R :VZZ002: 0.06555 0.00152 0.05619 -0.12174 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504401 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8998 5.2152 -0.5879 0.0115 -0.3733 0.0017 -0.4910 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: 0.0325 0.3224 0.1657 0.3195 0.1493 0.3061 0.0123 0.3047 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09472 -3.28653 3.11410 -6.20882 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504151 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9136 -1.9000 5.2154 -0.5882 0.0118 -0.3629 0.0017 -0.4885 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 0.3200 0.1655 0.3206 0.1485 0.3048 0.0123 0.3057 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09728 -3.25811 3.08750 -6.18478 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504476 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8998 5.2153 -0.5879 0.0114 -0.3740 0.0017 -0.4908 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0325 0.3215 0.1657 0.3191 0.1493 0.3061 0.0123 0.3050 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09663 3.28618 3.11331 -6.20994 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504115 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9136 -1.9001 5.2153 -0.5883 0.0118 -0.3623 0.0017 -0.4892 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 0.3198 0.1655 0.3207 0.1485 0.3050 0.0123 0.3053 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09965 3.25705 3.08587 -6.18552 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481490 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6398 -0.6872 0.1523 -0.1410 0.0027 -1.1885 0.0007 -1.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0330 0.2511 3.6385 0.2833 0.0110 0.4014 0.0026 0.4123 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67696 -0.04915 -3.69297 7.36992 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481409 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3122 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1587 -0.1359 0.0027 -1.1859 0.0007 -1.5869 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: 0.0328 0.2456 3.6320 0.2810 0.0110 0.4014 0.0026 0.4118 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66344 -0.07846 -3.65673 7.32017 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481507 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6398 -0.6872 0.1520 -0.1412 0.0027 -1.1875 0.0007 -1.5930 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: 0.0330 0.2504 3.6388 0.2830 0.0110 0.4010 0.0026 0.4119 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67626 0.07878 -3.69180 7.36806 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481450 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7907 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1584 -0.1361 0.0027 -1.1873 0.0007 -1.5883 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: 0.0328 0.2470 3.6322 0.2811 0.0110 0.4018 0.0026 0.4120 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66094 0.05122 -3.65721 7.31815 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611801 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8959 0.0362 0.0092 1.2999 1.2999 1.3868 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6318 -0.7971 0.2214 -0.1645 0.0068 -1.5272 0.0017 -2.2908 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: 0.0353 0.2734 3.6745 0.2958 0.0294 0.4472 0.0075 0.4124 QXX QXY QYY QZZ UP TO R :VZZ011: 3.11380 8.34450 3.11312 -6.22692 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611812 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8959 0.0362 0.0092 1.2999 1.2999 1.3868 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6318 -0.7971 0.2217 -0.1643 0.0068 -1.5273 0.0017 -2.2911 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: 0.0353 0.2730 3.6742 0.2955 0.0294 0.4472 0.0075 0.4125 QXX QXY QYY QZZ UP TO R :VZZ012: 3.11411 8.34412 3.11339 -6.22750 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.026404 :SUM : SUM OF EIGENVALUES = -751.167378187 :XSUM : SUM OF EIGENVALUES = -751.695893343 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3380167487 Phidc= 94.0440122836 Eimp-TrlogGimp= -43.112856418 Tr(Sigma*G)/2-Phidc= -50.705995535 = 17.5628092671 sum_i Sigma_oo(i)*n(i)/2= 43.5769045736 *n/2= 44.2808860711 :EORB -29.8145780726 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.238036895 0.000000000 0.000000000 16.238036895 :1S 001: 1S -5586.623351877 Ry :2S 001: 2S -975.815180529 Ry :2PP001: 2P* -934.595598110 Ry :2P 001: 2P -814.950966839 Ry :3S 001: 3S -227.534940132 Ry :3PP001: 3P* -209.097244460 Ry :3P 001: 3P -182.897835914 Ry :3DD001: 3D* -152.169553517 Ry :3D 001: 3D -146.508848006 Ry :4S 001: 4S -47.830503361 Ry :4PP001: 4P* -40.054309792 Ry :4P 001: 4P -33.857835331 Ry :4DD001: 4D* -21.126315039 Ry :4D 001: 4D -19.976163717 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.255017080 0.000000000 0.000000000 -16.255017080 :1S 002: 1S -5586.623400972 Ry :2S 002: 2S -975.815230792 Ry :2PP002: 2P* -934.595648116 Ry :2P 002: 2P -814.951017006 Ry :3S 002: 3S -227.534989435 Ry :3PP002: 3P* -209.097294013 Ry :3P 002: 3P -182.897884872 Ry :3DD002: 3D* -152.169603297 Ry :3D 002: 3D -146.508897663 Ry :4S 002: 4S -47.830536389 Ry :4PP002: 4P* -40.054342525 Ry :4P 002: 4P -33.857865495 Ry :4DD002: 4D* -21.126344524 Ry :4D 002: 4D -19.976192405 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.711222902 0.000000000 0.000000000 -61.711222902 :1S 003: 1S -1169.797907512 Ry :2S 003: 2S -157.408626849 Ry :2PP003: 2P* -143.146867360 Ry :2P 003: 2P -138.118859380 Ry :3S 003: 3S -23.407644825 Ry :3PP003: 3P* -18.228866486 Ry :3P 003: 3P -17.458109108 Ry :3DD003: 3D* -8.371266459 Ry :3D 003: 3D -8.236774591 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.472340674 0.000000000 0.000000000 -71.472340674 :1S 004: 1S -1169.798143718 Ry :2S 004: 2S -157.408881365 Ry :2PP004: 2P* -143.147120144 Ry :2P 004: 2P -138.119112505 Ry :3S 004: 3S -23.407904201 Ry :3PP004: 3P* -18.229126063 Ry :3P 004: 3P -17.458368956 Ry :3DD004: 3D* -8.371527611 Ry :3D 004: 3D -8.237035841 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.707295949 0.000000000 0.000000000 -61.707295949 :1S 005: 1S -1169.797919083 Ry :2S 005: 2S -157.408638433 Ry :2PP005: 2P* -143.146878957 Ry :2P 005: 2P -138.118870975 Ry :3S 005: 3S -23.407656605 Ry :3PP005: 3P* -18.228878281 Ry :3P 005: 3P -17.458120926 Ry :3DD005: 3D* -8.371278310 Ry :3D 005: 3D -8.236786450 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.683983360 0.000000000 0.000000000 -71.683983360 :1S 006: 1S -1169.798261862 Ry :2S 006: 2S -157.408993791 Ry :2PP006: 2P* -143.147233487 Ry :2P 006: 2P -138.119225690 Ry :3S 006: 3S -23.408007327 Ry :3PP006: 3P* -18.229229223 Ry :3P 006: 3P -17.458471828 Ry :3DD006: 3D* -8.371630555 Ry :3D 006: 3D -8.237138682 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.226439336 0.000000000 0.000000000 -274.226439336 :1S 007: 1S -36.558574606 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.449920154 0.000000000 0.000000000 -273.449920154 :1S 008: 1S -36.558762687 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.221066175 0.000000000 0.000000000 -274.221066175 :1S 009: 1S -36.558607194 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.436545025 0.000000000 0.000000000 -273.436545025 :1S 010: 1S -36.558807535 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.550724957 153.828318752 -153.829206478 -1.319664266 :1S 011: 1S -36.613641681 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.561794216 153.837757380 -153.835280576 1.336097616 :1S 012: 1S -36.613653328 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7701.995715 0.000000 5496468.682972 5504170.678687 :RTO002: 2 7702.022708 0.000000 5496468.698572 5504170.721280 :RTO003: 3 163.908878 0.000000 72195.828009 72359.736887 :RTO004: 4 163.931854 0.000000 72195.827006 72359.758859 :RTO005: 5 163.908592 0.000000 72195.827985 72359.736577 :RTO006: 6 163.932931 0.000000 72195.827569 72359.760500 :RTO007: 7 15.099724 0.000000 304.081849 319.181573 :RTO008: 8 15.100728 0.000000 304.081756 319.182485 :RTO009: 9 15.099724 0.000000 304.081855 319.181578 :RTO010: 10 15.100760 0.000000 304.081763 319.182523 :RTO011: 11 14.906480 0.000000 304.063093 318.969573 :RTO012: 12 14.906480 0.000000 304.063095 318.969575 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3459831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2650318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2650421 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042048 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039549 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042798 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039190 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814899 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814092 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815074 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814496 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6118013 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6118119 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.02404 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3429617 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628084 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628122 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041756 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039755 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041820 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039133 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816390 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815863 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816356 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815787 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114905 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114861 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016848 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017035 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000387 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000193 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000872 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000341 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001770 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0002073 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001515 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001521 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0003608 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0003786 :DIS : CHARGE DISTANCE ( 0.0017035 for atom 2 spin 1) 0.0004096 :BIG check (qbig,qrms,qtot) 0.568D-03 0.479D-03 0.410D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.157973944857879E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89402 DISTAN 0.351D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.860D-02 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.201D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.321D-01 0.200D+00 0.104D+01 0.321D-01 :DIRM : MEMORY 6/8 RESCALE 2.008 RED 1.881 PRED 0.182 NEXT 0.097 :INFO : DMIXM and Projections 0.321D-01 0.966D-01 :DIRP : |BROYD|= 0.888D-04 |PRATT|= 0.301D-03 ANGLE= 19.7 DEGREES :DIRB : |BROYD|= 0.239D-03 |PRATT|= 0.760D-03 ANGLE= 19.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3427385 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041795 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039731 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041830 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039108 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816397 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815874 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816347 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815784 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114920 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.57993549 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.307 0.000 0.000 -4.307 partial forces :FOR002: 2.ATOM 4.390 0.000 0.000 4.390 partial forces :FOR003: 3.ATOM 4.539 0.000 0.000 -4.539 partial forces :FOR004: 4.ATOM 4.768 0.000 0.000 -4.768 partial forces :FOR005: 5.ATOM 4.521 0.000 0.000 -4.521 partial forces :FOR006: 6.ATOM 4.717 0.000 0.000 -4.717 partial forces :FOR007: 7.ATOM 90.211 0.000 0.000 90.211 partial forces :FOR008: 8.ATOM 89.417 0.000 0.000 89.417 partial forces :FOR009: 9.ATOM 90.208 0.000 0.000 90.208 partial forces :FOR010: 10.ATOM 89.375 0.000 0.000 89.375 partial forces :FOR011: 11.ATOM 78.807 -55.721 55.727 0.538 partial forces :FOR012: 12.ATOM 78.790 -55.715 55.707 -0.588 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.307 partial forces :FCA002: 2.ATOM 0.000 0.000 4.390 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.539 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.768 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.521 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.717 partial forces :FCA007: 7.ATOM 0.000 0.000 90.211 partial forces :FCA008: 8.ATOM 0.000 0.000 89.417 partial forces :FCA009: 9.ATOM 0.000 0.000 90.208 partial forces :FCA010: 10.ATOM 0.000 0.000 89.375 partial forces :FCA011: 11.ATOM -55.721 55.727 0.538 partial forces :FCA012: 12.ATOM -55.715 55.707 -0.588 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.307384128 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.390240958 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.538847574 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.767846925 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.520660025 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.717296674 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.210554519 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.417105806 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.207828437 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.375106938 partial forces :FGL011: 11.ATOM -55.721259088 55.726747655 0.538293742 partial forces :FGL012: 12.ATOM -55.715262108 55.707206142 -0.587965266 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE146:146. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83973E-01 :EFG001: EFG = -0.60465 *10**21 V / m**2 V20 TOT/SRF= -0.52364 -0.09881 V22 TOT/SRF= 0.00346 0.00003 V22M TOT/SRF= -0.00262 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30579 -0.00262 0.00000 0.30666 0.00000 0.00000 -0.00262 0.29886 0.00000 0.00000 0.29798 0.00000 0.00000 0.00000 -0.60465 0.00000 0.00000 -0.60465 MAIN DIRECTIONS OF THE EFG 1.0000 0.3354 0.0000 -0.3354 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.5 :ETA001: ASYMM. ETA = 0.01436 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83972E-01 :EFG002: EFG = -0.60263 *10**21 V / m**2 V20 TOT/SRF= -0.52189 -0.09880 V22 TOT/SRF= 0.00536 0.00002 V22M TOT/SRF= 0.00097 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30668 0.00097 0.00000 0.30676 0.00000 0.00000 0.00097 0.29595 0.00000 0.00000 0.29586 0.00000 0.00000 0.00000 -0.60263 0.00000 0.00000 -0.60263 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0896 0.0000 0.0896 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 5.1 :ETA002: ASYMM. ETA = 0.01809 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25189E+00 :EFG003: EFG = 6.42202 *10**21 V / m**2 V20 TOT/SRF= -5.39374 -0.03089 V22 TOT/SRF= -0.01030 -0.00007 V22M TOT/SRF= -3.30793 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10377 -3.30793 0.00000 -0.19387 0.00000 0.00000 -3.30793 3.12438 0.00000 0.00000 6.42202 0.00000 0.00000 0.00000 -6.22815 0.00000 0.00000 -6.22815 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9969 0.0000 0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93962 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25161E+00 :EFG004: EFG = 6.38143 *10**21 V / m**2 V20 TOT/SRF= -5.37489 -0.03090 V22 TOT/SRF= 0.00557 0.00008 V22M TOT/SRF= -3.27823 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10877 -3.27823 0.00000 6.38143 0.00000 0.00000 -3.27823 3.09762 0.00000 0.00000 -0.17504 0.00000 0.00000 0.00000 -6.20639 0.00000 0.00000 -6.20639 MAIN DIRECTIONS OF THE EFG 1.0000 0.9983 0.0000 -0.9983 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94514 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25186E+00 :EFG005: EFG = 6.42204 *10**21 V / m**2 V20 TOT/SRF= -5.39416 -0.03090 V22 TOT/SRF= -0.00866 -0.00007 V22M TOT/SRF= 3.30771 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10566 3.30771 0.00000 -0.19340 0.00000 0.00000 3.30771 3.12298 0.00000 0.00000 6.42204 0.00000 0.00000 0.00000 -6.22864 0.00000 0.00000 -6.22864 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.93977 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25155E+00 :EFG006: EFG = 6.38081 *10**21 V / m**2 V20 TOT/SRF= -5.37537 -0.03091 V22 TOT/SRF= 0.00735 0.00008 V22M TOT/SRF= 3.27734 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11082 3.27734 0.00000 6.38081 0.00000 0.00000 3.27734 3.09612 0.00000 0.00000 -0.17388 0.00000 0.00000 0.00000 -6.20694 0.00000 0.00000 -6.20694 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94550 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69544E+00 :EFG007: EFG = 8.06249 *10**21 V / m**2 V20 TOT/SRF= 6.98232 0.56487 V22 TOT/SRF= 0.00919 -0.00001 V22M TOT/SRF= -0.05020 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02205 -0.05020 0.00000 -3.98021 0.00000 0.00000 -0.05020 -4.04044 0.00000 0.00000 -4.08228 0.00000 0.00000 0.00000 8.06249 0.00000 0.00000 8.06249 MAIN DIRECTIONS OF THE EFG 1.0000 0.8335 0.0000 -0.8335 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 39.8 :ETA007: ASYMM. ETA = 0.01266 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69523E+00 :EFG008: EFG = 8.01439 *10**21 V / m**2 V20 TOT/SRF= 6.94067 0.56446 V22 TOT/SRF= -0.00452 0.00007 V22M TOT/SRF= -0.07951 -0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01171 -0.07951 0.00000 -4.08683 0.00000 0.00000 -0.07951 -4.00268 0.00000 0.00000 -3.92756 0.00000 0.00000 0.00000 8.01439 0.00000 0.00000 8.01439 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9448 0.0000 0.9448 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.4 :ETA008: ASYMM. ETA = 0.01987 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69541E+00 :EFG009: EFG = 8.06174 *10**21 V / m**2 V20 TOT/SRF= 6.98167 0.56485 V22 TOT/SRF= 0.00920 -0.00002 V22M TOT/SRF= 0.07965 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02167 0.07965 0.00000 -3.95069 0.00000 0.00000 0.07965 -4.04006 0.00000 0.00000 -4.11105 0.00000 0.00000 0.00000 8.06174 0.00000 0.00000 8.06174 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8912 0.0000 0.8912 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.7 :ETA009: ASYMM. ETA = 0.01989 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69518E+00 :EFG010: EFG = 8.01344 *10**21 V / m**2 V20 TOT/SRF= 6.93984 0.56444 V22 TOT/SRF= -0.00332 0.00010 V22M TOT/SRF= 0.05198 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01004 0.05198 0.00000 -4.05880 0.00000 0.00000 0.05198 -4.00340 0.00000 0.00000 -3.95464 0.00000 0.00000 0.00000 8.01344 0.00000 0.00000 8.01344 MAIN DIRECTIONS OF THE EFG 1.0000 0.9381 0.0000 -0.9381 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.2 :ETA010: ASYMM. ETA = 0.01300 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54902E+00 :EFG011: EFG = 12.85429 *10**21 V / m**2 V20 TOT/SRF= -5.99736 -0.55160 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39161 0.95594 V21 TOT/SRF= 0.05713 0.00069 V21M TOT/SRF= -0.11950 -0.00159 3.46292 9.39161 0.05713 12.85429 0.00000 0.00000 9.39161 3.46224 -0.11950 0.00000 -5.91361 0.00000 0.05713 -0.11950 -6.92516 0.00000 0.00000 -6.94068 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0857 1.0000 -0.9995 0.0889 -0.0032 0.1745 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07990 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54901E+00 :EFG012: EFG = 12.85400 *10**21 V / m**2 V20 TOT/SRF= -5.99777 -0.55160 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39110 0.95593 V21 TOT/SRF= -0.05899 -0.00071 V21M TOT/SRF= 0.11698 0.00157 3.46316 9.39110 -0.05899 12.85400 0.00000 0.00000 9.39110 3.46247 0.11698 0.00000 -5.91299 0.00000 -0.05899 0.11698 -6.92563 0.00000 0.00000 -6.94101 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0854 1.0000 -0.9995 -0.0883 0.0029 -0.1737 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07998 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.359117924 0.000000000 0.000000000 -20.359117924 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.648170680 0.000000000 0.000000000 20.648170680 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.240741804 0.000000000 0.000000000 57.240741804 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.767207469 0.000000000 0.000000000 66.767207469 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.297148806 0.000000000 0.000000000 57.297148806 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 67.082768660 0.000000000 0.000000000 67.082768660 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.423802295 0.000000000 0.000000000 364.423802295 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.853355617 0.000000000 0.000000000 362.853355617 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.407706050 0.000000000 0.000000000 364.407706050 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.789424194 0.000000000 0.000000000 362.789424194 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.353678962 -209.546554842 209.552613176 1.856528873 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.348450700 -209.550679262 209.540330961 -1.940812578 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230705E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230705E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230718E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230718E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505320E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505320E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501946E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501946E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505290E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505290E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501897E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501897E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467631E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467631E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491307E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491307E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467597E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467597E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491771E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491771E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347605E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347605E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347599E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347599E-02 :DEN : DENSITY INTEGRAL = -154649.74419764 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65274 0.65274 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05617 -1.05615 :VZERO:v0,v0c,v0x 0.18807 0.65274 -0.46468 v5,v5c,v5x 0.18807 0.65274 -0.46468 :VZERY:v0,v0c,v0x -1.99231 -1.05617 -0.93614 v5,v5c,v5x -1.99229 -1.05615 -0.93614 :VZERX:v0,v0c,v0x -0.09592 0.50961 -0.60553 v5,v5c,v5x -0.09592 0.50961 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 159 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 145 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 145 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 155 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 147 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 147 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 171 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 175 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 180 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 178 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 171 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 200 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 197 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 199 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 204 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2721110 -6.2721092 -6.2721076 -6.2721074 -6.2718012 :EIG00006: -6.2718011 -6.2718004 -6.2718004 -3.6589200 -3.6589175 :EIG00011: -3.6589161 -3.6589148 -3.6589080 -3.6589065 -3.6588941 :EIG00016: -3.6588838 -3.6588630 -3.6588592 -3.6588463 -3.6588427 :EIG00021: -3.6588388 -3.6588363 -3.6588267 -3.6588241 -3.6571906 :EIG00026: -3.6571428 -3.6571313 -3.6571081 -3.6571014 -3.6570989 :EIG00031: -3.6570970 -3.6570776 -3.6511645 -3.6511617 -3.6511414 :EIG00036: -3.6511367 -3.6511153 -3.6511112 -3.6510892 -3.6510876 :EIG00041: -3.6502527 -3.6502468 -3.6502356 -3.6502342 -3.6502282 :EIG00046: -3.6502265 -3.6502225 -3.6502142 -3.6502130 -3.6501989 :EIG00051: -3.6501886 -3.6501870 -3.6501793 -3.6501766 -3.6501733 :EIG00056: -3.6501717 -3.6410065 -3.6410035 -3.6409959 -3.6409913 :EIG00061: -3.6409670 -3.6409661 -3.6409634 -3.6409517 -3.1012157 :EIG00066: -3.1012098 -3.1011891 -3.1011862 -3.1011765 -3.1011710 :EIG00071: -3.1011698 -3.1011673 -3.0997771 -3.0997680 -3.0997532 :EIG00076: -3.0997516 -3.0997507 -3.0997439 -3.0997328 -3.0997192 :EIG00081: -3.0897500 -3.0897308 -3.0897263 -3.0897234 -3.0896632 :EIG00086: -3.0896632 -3.0896497 -3.0896497 -1.9094903 -1.9091885 :EIG00091: -1.9086776 -1.9082139 -1.9053335 -1.9048823 -1.9044715 :EIG00096: -1.9043885 -1.9043116 -1.9042949 -1.9041856 -1.9039613 :EIG00101: -1.9032058 -1.9032030 -1.9032000 -1.9031989 -0.8799031 :EIG00106: -0.8790559 -0.8778739 -0.8770529 -0.8159467 -0.8159448 :EIG00111: -0.8158569 -0.8158539 -0.7858474 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-0.0246997 :EIG00191: -0.0246756 -0.0246620 0.0718923 0.0718939 0.0734109 :EIG00196: 0.0734252 0.1554362 0.1554490 0.1564494 0.1564973 :EIG00201: 0.1584325 0.1584725 0.1594589 0.1594666 0.1845466 :EIG00206: 0.1847822 0.1867262 0.1890644 0.1927591 0.1927604 :EIG00211: 0.1962714 0.1962722 0.2040670 0.2042826 0.2049197 :EIG00216: 0.2056595 0.2083155 0.2086724 0.2092465 0.2096844 :EIG00221: 0.2447857 0.2538494 0.2641033 0.2683813 0.2893704 :EIG00226: 0.2895126 0.2898545 0.2900415 0.2905707 0.2909662 :EIG00231: 0.2916064 0.2930144 0.3313857 0.3318990 0.3356474 :EIG00236: 0.3372488 0.3497442 0.3504394 0.3514797 0.3523759 :EIG00241: 0.3586980 0.3587276 0.3616442 0.3617964 0.3618047 :EIG00246: 0.3631263 0.3638071 0.3645095 0.3654350 0.3665982 :EIG00251: 0.3752867 0.3823581 0.3827732 0.3829581 0.3838576 :EIG00256: 0.3843369 0.3904376 0.3944056 0.3957060 0.3965785 :EIG00261: 0.3982918 0.3991691 0.4003554 0.4010995 0.4018979 :EIG00266: 0.4033644 0.4136315 0.4166176 0.4171200 0.4195692 :EIG00271: 0.4216590 0.4220050 0.4229980 0.4232472 0.4258798 :EIG00276: 0.4259435 0.4260104 0.4262503 0.4300168 0.4307065 :EIG00281: 0.4375761 0.4376163 0.4448282 0.4448482 0.5123255 :EIG00286: 0.5124005 0.5194734 0.5196305 0.5288677 0.5291599 :EIG00291: 0.5345595 0.5348074 0.5452669 0.5452695 0.5457827 :EIG00296: 0.5458137 0.6130379 0.6131000 0.6132684 0.6139742 :EIG00301: 0.6152172 0.6161077 0.6163812 0.6166176 0.6869191 :EIG00306: 0.6869269 0.6878291 0.6878554 0.7261527 0.7313862 :EIG00311: 0.7342485 0.7343955 0.7960526 0.8047376 0.8080905 :EIG00316: 0.8182087 0.8195249 0.8290690 0.8374070 0.8377069 :EIG00321: 0.8398090 0.8401018 0.8429101 0.8563751 0.8762412 :EIG00326: 0.8762790 0.8928005 0.8928731 0.9194958 0.9196067 :EIG00331: 0.9196919 0.9364230 0.9431379 0.9437075 0.9458448 :EIG00336: 0.9563441 0.9648349 0.9690683 0.9873310 0.9996755 :EIG00341: 0.9997547 0.9998253 1.0000722 1.0021924 1.0113505 :EIG00346: 1.0241283 1.0256875 1.0259076 1.0267708 1.0276879 :EIG00351: 1.0387104 1.0412232 1.0424816 1.0442051 1.0494722 :EIG00356: 1.0528486 1.0537125 1.0539688 1.0556554 1.0570913 :EIG00361: 1.0572984 1.0573408 1.0574094 1.0586445 1.0638845 :EIG00366: 1.0724413 1.0780635 1.0803831 1.0914845 1.0915750 :EIG00371: 1.1145352 1.1150328 1.1248382 1.1338407 1.1438168 :EIG00376: 1.1498809 1.1626075 1.1635608 1.1811648 1.1841576 :EIG00381: 1.1860232 1.1860554 1.1888387 1.1908450 1.1958503 :EIG00386: 1.1960706 1.2008289 1.2014801 1.2040974 1.2095025 :EIG00391: 1.2105109 1.2122398 1.2132782 1.2178456 1.2199190 :EIG00396: 1.2202095 1.2284195 1.2286702 1.2287477 1.2333772 :EIG00401: 1.2335993 1.2341985 1.2363626 1.2369450 1.2401898 :EIG00406: 1.2481770 1.2504372 1.2534234 1.2842898 1.2844356 :EIG00411: 1.3133092 1.3198241 1.3202381 1.3251442 1.3279116 :EIG00416: 1.3280691 1.3315929 1.3369097 1.3645923 1.3670251 :EIG00421: 1.3710409 1.3760267 1.3787779 1.3792366 1.3793253 :EIG00426: 1.4055702 1.4064610 1.4292641 1.4650469 1.4652922 :EIG00431: 1.4765488 1.4768028 1.4773485 1.4774456 1.4883965 :EIG00436: 1.4894237 1.4985722 1.5119513 1.5141756 1.5230001 :EIG00441: 1.5233318 1.5310744 1.5417937 1.5422753 1.5438422 :EIG00446: 1.5458332 1.5466612 1.5628283 1.5775806 1.5834952 :EIG00451: 1.5911546 1.5942262 1.6023138 1.6027422 1.6041261 :EIG00456: 1.6045722 1.6086733 1.6144957 1.6148382 1.6181784 :EIG00461: 1.6230871 1.6244714 1.6256868 1.6257932 1.6406828 :EIG00466: 1.6430907 1.6598780 1.6638204 1.6740904 1.6862028 :EIG00471: 1.6960082 1.6983853 1.7067886 1.7162982 1.7209792 :EIG00476: 1.7215578 1.7223324 1.7298132 1.7306449 1.7512934 :EIG00481: 1.7597850 1.7642748 1.7700276 1.8000458 1.8145232 :EIG00486: 1.8177593 1.8356488 1.8357394 1.8420169 1.8422344 :EIG00491: 1.8622664 1.8624549 1.8734174 1.8755049 1.8895627 :EIG00496: 1.9007426 1.9007860 1.9106116 1.9152685 1.9204239 :EIG00501: 1.9365800 1.9471860 1.9521678 1.9554538 1.9579449 :EIG00506: 1.9602860 1.9622737 1.9670188 1.9751599 1.9768653 :EIG00511: 1.9769647 2.0042211 2.0173624 2.0231512 2.0246489 :EIG00516: 2.0284323 2.0358603 2.0368289 2.0369164 2.0473654 :EIG00521: 2.0562664 2.0567719 2.0573053 2.0643948 2.0669496 :EIG00526: 2.0696382 2.0722422 2.0724861 2.0786975 2.0805268 :EIG00531: 2.0815078 2.0828617 2.0861012 2.0863405 2.0873934 :EIG00536: 2.0898838 2.0968666 2.0970554 2.1090932 2.1144189 :EIG00541: 2.1200066 2.1288512 2.1349895 2.1373696 2.1386826 :EIG00546: 2.1392857 2.1412111 2.1451121 2.1463421 2.1516124 :EIG00551: 2.1528872 2.1536411 2.1566936 2.1593868 2.1616796 :EIG00556: 2.1620847 2.1634734 2.1689087 2.1693277 2.1698222 :EIG00561: 2.1715507 2.1746246 2.1816155 2.1833677 2.1934622 :EIG00566: 2.1983936 2.1984369 2.2169334 2.2197609 2.2214902 :EIG00571: 2.2308875 2.2412472 2.2482795 2.2493993 2.2892162 :EIG00576: 2.2933917 2.2985937 2.3011316 2.3028347 2.3079114 :EIG00581: 2.3123357 2.3141524 2.3164982 2.3198974 2.3238508 :EIG00586: 2.3263517 2.3443322 2.3468932 2.3549940 2.3583062 :EIG00591: 2.3590377 2.3599202 2.3632906 2.3635090 2.3643155 :EIG00596: 2.3725966 2.3759700 2.3763819 2.3798144 2.3881292 :EIG00601: 2.3906838 2.3953223 2.4036909 2.4049595 2.4084805 :EIG00606: 2.4089501 2.4094810 2.4109253 2.4114662 2.4194852 :EIG00611: 2.4261968 2.4264729 2.4359704 2.4364875 2.4398452 :EIG00616: 2.4400993 2.4420434 2.4424387 2.4483961 2.4507580 :EIG00621: 2.4528562 2.4571042 2.4607039 2.4618155 2.4647679 :EIG00626: 2.4661876 2.4693220 2.4700047 2.4863421 2.4915428 :EIG00631: 2.4936434 2.4950385 2.4980250 2.5009634 2.5183993 :EIG00636: 2.5229071 2.5264628 2.5272374 2.5304481 2.5335984 :EIG00641: 2.5359991 2.5429888 2.5447342 2.5454524 2.5499056 :EIG00646: 2.5526201 2.5588164 2.5594685 2.5612782 2.5630943 :EIG00651: 2.5678969 2.5696895 2.5802077 2.5836052 2.5863857 :EIG00656: 2.5909943 2.6051963 2.6055832 2.6061394 2.6140935 :EIG00661: 2.6185763 2.6249421 2.6377827 2.6386252 2.6473658 :EIG00666: 2.6544172 2.6556785 2.6564569 2.6586196 2.6627985 :EIG00671: 2.6745885 2.6751577 2.6752151 2.6824763 2.6853738 :EIG00676: 2.6869753 2.6875717 2.6889564 2.7176563 2.7228913 :EIG00681: 2.7252606 2.7257411 2.7315551 2.7344854 2.7356280 :EIG00686: 2.7509827 2.7553441 2.7572015 2.7595382 2.7627163 :EIG00691: 2.7661716 2.7663006 2.7665228 2.7671512 2.7686886 :EIG00696: 2.7721725 2.7774347 2.7777780 2.7914377 2.7950791 :EIG00701: 2.7967903 2.8019844 2.8071625 2.8104092 2.8157515 :EIG00706: 2.8168300 2.8196273 2.8301419 2.8309203 2.8313274 :EIG00711: 2.8339495 2.8374047 2.8401883 2.8419938 2.8434724 :EIG00716: 2.8442129 2.8481841 2.8489314 2.8502959 2.8575277 :EIG00721: 2.8603820 2.8618046 2.8703856 2.8789166 2.8874718 :EIG00726: 2.8953364 2.8986149 2.8998474 2.9091437 2.9095977 :EIG00731: 2.9170206 2.9173407 2.9177843 2.9202389 2.9244667 :EIG00736: 2.9247294 2.9279106 2.9350120 2.9439092 2.9506666 :EIG00741: 2.9519626 2.9531708 2.9534948 2.9593133 2.9643444 :EIG00746: 2.9724570 2.9772622 2.9793386 2.9902810 2.9951472 :EIG00751: 3.0067584 3.0223537 3.0271866 3.0284918 3.0307047 :EIG00756: 3.0342671 3.0355985 3.0375054 3.0450941 3.0481591 :EIG00761: 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3.4110568 3.4123835 3.4145799 :EIG00846: 3.4206252 3.4317855 3.4337228 3.4355455 3.4355473 :EIG00851: 3.4454724 3.4479065 3.4494522 3.4506851 3.4563136 :EIG00856: 3.4586545 3.4588095 3.4643688 3.4668017 3.4694328 :EIG00861: 3.4719255 3.4769485 3.4806976 3.4890128 3.4955749 :EIG00866: 3.4977106 3.5012400 3.5021754 3.5031425 3.5068742 :EIG00871: 3.5083547 3.5083596 3.5135925 3.5155427 3.5206915 :EIG00876: 3.5229659 3.5234518 3.5241365 3.5260861 3.5408042 :EIG00881: 3.5473225 3.5498247 3.5523241 3.5584314 3.5587762 :EIG00886: 3.5622716 3.5663652 3.5677960 3.5759857 3.5764813 :EIG00891: 3.5782914 3.5816016 3.5864986 3.5929415 3.5934210 :EIG00896: 3.6017897 3.6024596 3.6033563 3.6070001 3.6099821 :EIG00901: 3.6100521 3.6132275 3.6136645 3.6140219 3.6205040 :EIG00906: 3.6214249 3.6247298 3.6251369 3.6269887 3.6313719 :EIG00911: 3.6350271 3.6395429 3.6439446 3.6474140 3.6511715 :EIG00916: 3.6532318 3.6590295 3.6625977 3.6688397 3.6695203 :EIG00921: 3.6907348 3.6937118 3.6986302 3.7054957 3.7087809 :EIG00926: 3.7105939 3.7130572 3.7140084 3.7168839 3.7176492 :EIG00931: 3.7235014 3.7266317 3.7326431 3.7343044 3.7433016 :EIG00936: 3.7514184 3.7517733 3.7543152 3.7611245 3.7611941 :EIG00941: 3.7632613 3.7660822 3.7670763 3.7698165 3.7760091 :EIG00946: 3.7779222 3.7797011 3.7809189 3.7884147 3.7905456 :EIG00951: 3.7970356 3.7980842 3.8015815 3.8043164 3.8064005 :EIG00956: 3.8065103 3.8073004 3.8199699 3.8203118 3.8205039 :EIG00961: 3.8232082 3.8238209 3.8278023 3.8303916 3.8415352 :EIG00966: 3.8420842 3.8433441 3.8483900 3.8505686 3.8543049 :EIG00971: 3.8559591 3.8575001 3.8624273 3.8631329 3.8694553 :EIG00976: 3.8706772 3.8737536 3.8740910 3.8784322 3.8798018 :EIG00981: 3.8839746 3.8863347 3.8897662 3.8927559 3.8932110 :EIG00986: 3.8976560 3.9059209 3.9119254 3.9136909 3.9157470 :EIG00991: 3.9162166 3.9173411 3.9199785 3.9209645 3.9232215 :EIG00996: 3.9233162 3.9346270 3.9364534 3.9400092 3.9400241 :EIG01001: 3.9401403 3.9473034 3.9501345 3.9544283 3.9572272 :EIG01006: 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.263184 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.055214.0457 1.0351 1.0352 1.0326 0.6819 1.2621 0.7046 1.2889 1.2891 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: 2.0263 -6.1638 5.8365 -3.0930 0.3819 -0.2313 14.0006 -3.6507 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: 0.1445 0.2053 0.1458 0.2377 4.6733 0.4397 0.0451 0.2794 QXX QXY QYY QZZ UP TO R :VZZ001: 0.06059 -0.00221 0.05361 -0.11420 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.263192 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.055214.0457 1.0351 1.0352 1.0326 0.6819 1.2621 0.7046 1.2889 1.2891 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: 2.0262 -6.1641 5.8365 -3.0930 0.3815 -0.2316 14.0006 -3.6507 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 0.2045 0.1458 0.2376 4.6737 0.4397 0.0451 0.2791 QXX QXY QYY QZZ UP TO R :VZZ002: 0.06113 0.00150 0.05182 -0.11295 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504374 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9132 -1.9000 5.2126 -0.5882 0.0107 -0.3983 0.0016 -0.5177 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 0.3253 0.1682 0.3244 0.1500 0.3076 0.0124 0.3074 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09517 -3.28576 3.11429 -6.20946 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504061 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3807 0.1603 0.0141 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9133 -1.9002 5.2128 -0.5885 0.0108 -0.3935 0.0016 -0.5172 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 0.3228 0.1680 0.3240 0.1494 0.3066 0.0124 0.3080 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09756 -3.25767 3.08806 -6.18563 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504420 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7681 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9132 -1.9001 5.2126 -0.5882 0.0107 -0.3988 0.0016 -0.5186 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 0.3254 0.1683 0.3240 0.1501 0.3076 0.0124 0.3074 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09719 3.28542 3.11355 -6.21074 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504100 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9133 -1.9003 5.2128 -0.5885 0.0109 -0.3933 0.0016 -0.5187 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 0.3232 0.1680 0.3241 0.1495 0.3066 0.0124 0.3077 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09997 3.25659 3.08647 -6.18644 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481514 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6400 -0.6871 0.1368 -0.1538 0.0028 -1.1571 0.0007 -1.5516 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: 0.0328 0.2381 3.6540 0.2867 0.0109 0.4031 0.0026 0.4146 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67702 -0.04932 -3.69297 7.36998 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481435 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7907 0.0137 0.0033 1.3122 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1352 -0.1555 0.0028 -1.1602 0.0007 -1.5496 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: 0.0328 0.2309 3.6554 0.2842 0.0109 0.4023 0.0026 0.4144 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66351 -0.07831 -3.65689 7.32040 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481537 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1357 -0.1548 0.0028 -1.1586 0.0007 -1.5528 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: 0.0329 0.2377 3.6551 0.2864 0.0109 0.4030 0.0026 0.4144 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67620 0.07863 -3.69167 7.36787 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481509 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7907 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6401 -0.6873 0.1350 -0.1557 0.0028 -1.1588 0.0007 -1.5479 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: 0.0328 0.2315 3.6557 0.2844 0.0109 0.4025 0.0026 0.4145 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66090 0.05139 -3.65720 7.31810 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611689 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6319 -0.7970 0.1876 -0.1900 0.0077 -1.3424 0.0018 -2.0785 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: 0.0352 0.2711 3.7082 0.2966 0.0285 0.4453 0.0074 0.4048 QXX QXY QYY QZZ UP TO R :VZZ011: 3.11068 8.34380 3.11000 -6.22068 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611694 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6319 -0.7970 0.1884 -0.1893 0.0077 -1.3423 0.0018 -2.0763 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: 0.0352 0.2708 3.7074 0.2963 0.0285 0.4454 0.0074 0.4050 QXX QXY QYY QZZ UP TO R :VZZ012: 3.11097 8.34342 3.11025 -6.22122 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.006346 :SUM : SUM OF EIGENVALUES = -751.172661400 :XSUM : SUM OF EIGENVALUES = -751.704738361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3337172888 Phidc= 94.0581832491 Eimp-TrlogGimp= -43.1322975464 Tr(Sigma*G)/2-Phidc= -50.7244659602 = 17.5620134439 sum_i Sigma_oo(i)*n(i)/2= 43.5740964797 *n/2= 44.2855517087 :EORB -29.8254384834 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.110743334 0.000000000 0.000000000 16.110743334 :1S 001: 1S -5586.623322563 Ry :2S 001: 2S -975.815151562 Ry :2PP001: 2P* -934.595569015 Ry :2P 001: 2P -814.950937822 Ry :3S 001: 3S -227.534912503 Ry :3PP001: 3P* -209.097216738 Ry :3P 001: 3P -182.897808328 Ry :3DD001: 3D* -152.169525673 Ry :3D 001: 3D -146.508820210 Ry :4S 001: 4S -47.830477372 Ry :4PP001: 4P* -40.054283818 Ry :4P 001: 4P -33.857809559 Ry :4DD001: 4D* -21.126289330 Ry :4D 001: 4D -19.976138077 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.242494292 0.000000000 0.000000000 -16.242494292 :1S 002: 1S -5586.623372442 Ry :2S 002: 2S -975.815202478 Ry :2PP002: 2P* -934.595619703 Ry :2P 002: 2P -814.950988653 Ry :3S 002: 3S -227.534962261 Ry :3PP002: 3P* -209.097266759 Ry :3P 002: 3P -182.897857737 Ry :3DD002: 3D* -152.169575934 Ry :3D 002: 3D -146.508870342 Ry :4S 002: 4S -47.830510754 Ry :4PP002: 4P* -40.054316907 Ry :4P 002: 4P -33.857840079 Ry :4DD002: 4D* -21.126319172 Ry :4D 002: 4D -19.976167124 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.761910741 0.000000000 0.000000000 -61.761910741 :1S 003: 1S -1169.797902882 Ry :2S 003: 2S -157.408622585 Ry :2PP003: 2P* -143.146863037 Ry :2P 003: 2P -138.118855067 Ry :3S 003: 3S -23.407641115 Ry :3PP003: 3P* -18.228862774 Ry :3P 003: 3P -17.458105412 Ry :3DD003: 3D* -8.371262760 Ry :3D 003: 3D -8.236770898 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.519199764 0.000000000 0.000000000 -71.519199764 :1S 004: 1S -1169.798148231 Ry :2S 004: 2S -157.408885659 Ry :2PP004: 2P* -143.147124475 Ry :2P 004: 2P -138.119116829 Ry :3S 004: 3S -23.407908175 Ry :3PP004: 3P* -18.229130039 Ry :3P 004: 3P -17.458372923 Ry :3DD004: 3D* -8.371531579 Ry :3D 004: 3D -8.237039807 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.789108663 0.000000000 0.000000000 -61.789108663 :1S 005: 1S -1169.797924279 Ry :2S 005: 2S -157.408643682 Ry :2PP005: 2P* -143.146884200 Ry :2P 005: 2P -138.118876220 Ry :3S 005: 3S -23.407661905 Ry :3PP005: 3P* -18.228883581 Ry :3P 005: 3P -17.458126229 Ry :3DD005: 3D* -8.371283616 Ry :3D 005: 3D -8.236791757 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.771282470 0.000000000 0.000000000 -71.771282470 :1S 006: 1S -1169.798272676 Ry :2S 006: 2S -157.409004240 Ry :2PP006: 2P* -143.147244001 Ry :2P 006: 2P -138.119236193 Ry :3S 006: 3S -23.408017087 Ry :3PP006: 3P* -18.229238988 Ry :3P 006: 3P -17.458481574 Ry :3DD006: 3D* -8.371640319 Ry :3D 006: 3D -8.237148438 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.222843336 0.000000000 0.000000000 -274.222843336 :1S 007: 1S -36.558574360 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.446501523 0.000000000 0.000000000 -273.446501523 :1S 008: 1S -36.558762131 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.216251414 0.000000000 0.000000000 -274.216251414 :1S 009: 1S -36.558616131 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.431929806 0.000000000 0.000000000 -273.431929806 :1S 010: 1S -36.558815191 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.550308006 153.828064863 -153.828860994 -1.320795031 :1S 011: 1S -36.613635301 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.561942368 153.837805962 -153.835397737 1.341128845 :1S 012: 1S -36.613645311 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7701.995633 0.000000 5496468.680740 5504170.676373 :RTO002: 2 7702.021556 0.000000 5496468.696567 5504170.718123 :RTO003: 3 163.908867 0.000000 72195.827976 72359.736842 :RTO004: 4 163.931977 0.000000 72195.827025 72359.759002 :RTO005: 5 163.908701 0.000000 72195.827981 72359.736682 :RTO006: 6 163.932925 0.000000 72195.827607 72359.760532 :RTO007: 7 15.099750 0.000000 304.081848 319.181598 :RTO008: 8 15.100750 0.000000 304.081755 319.182505 :RTO009: 9 15.099680 0.000000 304.081855 319.181535 :RTO010: 10 15.101040 0.000000 304.081763 319.182803 :RTO011: 11 14.906671 0.000000 304.063093 318.969763 :RTO012: 12 14.906633 0.000000 304.063093 318.969726 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3423058 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2631708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2631780 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041784 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038653 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042242 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039046 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815138 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814352 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815370 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815090 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116889 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00343 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3427385 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041795 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039731 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041830 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039108 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816397 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815874 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816347 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815784 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114920 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003252 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000910 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000395 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000300 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001488 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001779 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001141 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000835 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002340 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002438 :DIS : CHARGE DISTANCE ( 0.0003252 for atom 2 spin 1) 0.0001593 :BIG check (qbig,qrms,qtot) 0.108D-03 0.131D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.665448279753473E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89378 DISTAN 0.222D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.414D-02 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.631D-01 0.200D+00 0.541D+00 0.631D-01 :DIRM : MEMORY 7/8 RESCALE 1.991 RED 0.508 PRED 0.097 NEXT 0.185 :INFO : DMIXM and Projections 0.631D-01 0.185D+00 :DIRP : |BROYD|= 0.227D-03 |PRATT|= 0.372D-03 ANGLE= 127.9 DEGREES :DIRB : |BROYD|= 0.534D-03 |PRATT|= 0.759D-03 ANGLE= 126.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3432722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2627805 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2627843 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041758 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039742 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041801 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039119 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816384 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815860 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816342 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815788 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114864 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114824 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.60069351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.248 0.000 0.000 -4.248 partial forces :FOR002: 2.ATOM 4.406 0.000 0.000 4.406 partial forces :FOR003: 3.ATOM 4.521 0.000 0.000 -4.521 partial forces :FOR004: 4.ATOM 4.752 0.000 0.000 -4.752 partial forces :FOR005: 5.ATOM 4.492 0.000 0.000 -4.492 partial forces :FOR006: 6.ATOM 4.689 0.000 0.000 -4.689 partial forces :FOR007: 7.ATOM 90.201 0.000 0.000 90.201 partial forces :FOR008: 8.ATOM 89.407 0.000 0.000 89.407 partial forces :FOR009: 9.ATOM 90.191 0.000 0.000 90.191 partial forces :FOR010: 10.ATOM 89.357 0.000 0.000 89.357 partial forces :FOR011: 11.ATOM 78.803 -55.718 55.724 0.536 partial forces :FOR012: 12.ATOM 78.787 -55.713 55.705 -0.600 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.248 partial forces :FCA002: 2.ATOM 0.000 0.000 4.406 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.521 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.752 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.492 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.689 partial forces :FCA007: 7.ATOM 0.000 0.000 90.201 partial forces :FCA008: 8.ATOM 0.000 0.000 89.407 partial forces :FCA009: 9.ATOM 0.000 0.000 90.191 partial forces :FCA010: 10.ATOM 0.000 0.000 89.357 partial forces :FCA011: 11.ATOM -55.718 55.724 0.536 partial forces :FCA012: 12.ATOM -55.713 55.705 -0.600 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.248374590 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.405676388 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.521168937 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.751992295 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.491959857 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.688513810 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.200958959 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.406854094 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.191454636 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.357494388 partial forces :FGL011: 11.ATOM -55.718489979 55.723752182 0.535733842 partial forces :FGL012: 12.ATOM -55.712873300 55.704933224 -0.599683733 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE147:147. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83996E-01 :EFG001: EFG = -0.61148 *10**21 V / m**2 V20 TOT/SRF= -0.52955 -0.09884 V22 TOT/SRF= 0.00346 0.00003 V22M TOT/SRF= -0.00262 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30920 -0.00262 0.00000 0.31008 0.00000 0.00000 -0.00262 0.30228 0.00000 0.00000 0.30140 0.00000 0.00000 0.00000 -0.61148 0.00000 0.00000 -0.61148 MAIN DIRECTIONS OF THE EFG 1.0000 0.3355 0.0000 -0.3355 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.5 :ETA001: ASYMM. ETA = 0.01419 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83994E-01 :EFG002: EFG = -0.60947 *10**21 V / m**2 V20 TOT/SRF= -0.52781 -0.09884 V22 TOT/SRF= 0.00536 0.00002 V22M TOT/SRF= 0.00097 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.31009 0.00097 0.00000 0.31018 0.00000 0.00000 0.00097 0.29938 0.00000 0.00000 0.29929 0.00000 0.00000 0.00000 -0.60947 0.00000 0.00000 -0.60947 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0901 0.0000 0.0901 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 5.1 :ETA002: ASYMM. ETA = 0.01787 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25189E+00 :EFG003: EFG = 6.42199 *10**21 V / m**2 V20 TOT/SRF= -5.39371 -0.03088 V22 TOT/SRF= -0.01029 -0.00007 V22M TOT/SRF= -3.30791 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10377 -3.30791 0.00000 -0.19386 0.00000 0.00000 -3.30791 3.12436 0.00000 0.00000 6.42199 0.00000 0.00000 0.00000 -6.22812 0.00000 0.00000 -6.22812 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9969 0.0000 0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93962 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25161E+00 :EFG004: EFG = 6.38141 *10**21 V / m**2 V20 TOT/SRF= -5.37487 -0.03090 V22 TOT/SRF= 0.00557 0.00008 V22M TOT/SRF= -3.27822 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10875 -3.27822 0.00000 6.38141 0.00000 0.00000 -3.27822 3.09762 0.00000 0.00000 -0.17504 0.00000 0.00000 0.00000 -6.20637 0.00000 0.00000 -6.20637 MAIN DIRECTIONS OF THE EFG 1.0000 0.9983 0.0000 -0.9983 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94514 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25187E+00 :EFG005: EFG = 6.42201 *10**21 V / m**2 V20 TOT/SRF= -5.39415 -0.03090 V22 TOT/SRF= -0.00865 -0.00007 V22M TOT/SRF= 3.30769 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10566 3.30769 0.00000 -0.19339 0.00000 0.00000 3.30769 3.12297 0.00000 0.00000 6.42201 0.00000 0.00000 0.00000 -6.22863 0.00000 0.00000 -6.22863 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.93977 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25156E+00 :EFG006: EFG = 6.38080 *10**21 V / m**2 V20 TOT/SRF= -5.37536 -0.03090 V22 TOT/SRF= 0.00735 0.00008 V22M TOT/SRF= 3.27733 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11081 3.27733 0.00000 6.38080 0.00000 0.00000 3.27733 3.09612 0.00000 0.00000 -0.17387 0.00000 0.00000 0.00000 -6.20693 0.00000 0.00000 -6.20693 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94550 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69545E+00 :EFG007: EFG = 8.06263 *10**21 V / m**2 V20 TOT/SRF= 6.98244 0.56489 V22 TOT/SRF= 0.00918 -0.00001 V22M TOT/SRF= -0.05020 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02213 -0.05020 0.00000 -3.98028 0.00000 0.00000 -0.05020 -4.04050 0.00000 0.00000 -4.08235 0.00000 0.00000 0.00000 8.06263 0.00000 0.00000 8.06263 MAIN DIRECTIONS OF THE EFG 1.0000 0.8337 0.0000 -0.8337 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 39.8 :ETA007: ASYMM. ETA = 0.01266 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69523E+00 :EFG008: EFG = 8.01452 *10**21 V / m**2 V20 TOT/SRF= 6.94078 0.56447 V22 TOT/SRF= -0.00451 0.00007 V22M TOT/SRF= -0.07950 -0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01177 -0.07950 0.00000 -4.08689 0.00000 0.00000 -0.07950 -4.00275 0.00000 0.00000 -3.92763 0.00000 0.00000 0.00000 8.01452 0.00000 0.00000 8.01452 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9449 0.0000 0.9449 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.4 :ETA008: ASYMM. ETA = 0.01987 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69542E+00 :EFG009: EFG = 8.06183 *10**21 V / m**2 V20 TOT/SRF= 6.98175 0.56486 V22 TOT/SRF= 0.00918 -0.00002 V22M TOT/SRF= 0.07964 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02173 0.07964 0.00000 -3.95074 0.00000 0.00000 0.07964 -4.04010 0.00000 0.00000 -4.11108 0.00000 0.00000 0.00000 8.06183 0.00000 0.00000 8.06183 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8913 0.0000 0.8913 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.7 :ETA009: ASYMM. ETA = 0.01989 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69520E+00 :EFG010: EFG = 8.01352 *10**21 V / m**2 V20 TOT/SRF= 6.93991 0.56445 V22 TOT/SRF= -0.00331 0.00010 V22M TOT/SRF= 0.05198 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01007 0.05198 0.00000 -4.05885 0.00000 0.00000 0.05198 -4.00345 0.00000 0.00000 -3.95468 0.00000 0.00000 0.00000 8.01352 0.00000 0.00000 8.01352 MAIN DIRECTIONS OF THE EFG 1.0000 0.9383 0.0000 -0.9383 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.2 :ETA010: ASYMM. ETA = 0.01300 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54900E+00 :EFG011: EFG = 12.85432 *10**21 V / m**2 V20 TOT/SRF= -5.99732 -0.55162 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39166 0.95596 V21 TOT/SRF= 0.05712 0.00069 V21M TOT/SRF= -0.11943 -0.00159 3.46289 9.39166 0.05712 12.85432 0.00000 0.00000 9.39166 3.46222 -0.11943 0.00000 -5.91370 0.00000 0.05712 -0.11943 -6.92511 0.00000 0.00000 -6.94062 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0857 1.0000 -0.9995 0.0888 -0.0032 0.1745 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07989 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54900E+00 :EFG012: EFG = 12.85403 *10**21 V / m**2 V20 TOT/SRF= -5.99773 -0.55162 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39115 0.95595 V21 TOT/SRF= -0.05898 -0.00071 V21M TOT/SRF= 0.11691 0.00157 3.46314 9.39115 -0.05898 12.85403 0.00000 0.00000 9.39115 3.46245 0.11691 0.00000 -5.91308 0.00000 -0.05898 0.11691 -6.92559 0.00000 0.00000 -6.94095 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0854 1.0000 -0.9995 -0.0883 0.0029 -0.1737 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07996 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.471576795 0.000000000 0.000000000 -20.471576795 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.606141193 0.000000000 0.000000000 20.606141193 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.113139866 0.000000000 0.000000000 57.113139866 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.638839970 0.000000000 0.000000000 66.638839970 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.134159344 0.000000000 0.000000000 57.134159344 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.912499490 0.000000000 0.000000000 66.912499490 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.461068034 0.000000000 0.000000000 364.461068034 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.892097500 0.000000000 0.000000000 362.892097500 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.450864131 0.000000000 0.000000000 364.450864131 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.834344069 0.000000000 0.000000000 362.834344069 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.362329314 -209.552690459 209.558680649 1.859979090 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.356649602 -209.556453611 209.546247679 -1.930439597 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230681E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230681E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230694E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230694E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505309E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505309E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501940E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501940E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505280E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505280E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501893E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501893E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467645E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467645E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491321E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491321E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467639E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467639E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491814E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491814E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347606E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347606E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347600E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347600E-02 :DEN : DENSITY INTEGRAL = -154649.71675941 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65275 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05618 -1.05616 :VZERO:v0,v0c,v0x 0.18808 0.65275 -0.46468 v5,v5c,v5x 0.18808 0.65275 -0.46468 :VZERY:v0,v0c,v0x -1.99232 -1.05618 -0.93614 v5,v5c,v5x -1.99230 -1.05616 -0.93614 :VZERX:v0,v0c,v0x -0.09592 0.50961 -0.60553 v5,v5c,v5x -0.09592 0.50961 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 158 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 159 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 146 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 144 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 171 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6345 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 208 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 199 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 196 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2721567 -6.2721549 -6.2721533 -6.2721531 -6.2718469 :EIG00006: -6.2718469 -6.2718462 -6.2718461 -3.6589739 -3.6589715 :EIG00011: -3.6589700 -3.6589688 -3.6589620 -3.6589605 -3.6589481 :EIG00016: -3.6589378 -3.6589169 -3.6589131 -3.6589002 -3.6588966 :EIG00021: -3.6588927 -3.6588903 -3.6588807 -3.6588781 -3.6572409 :EIG00026: -3.6571931 -3.6571816 -3.6571585 -3.6571516 -3.6571491 :EIG00031: -3.6571473 -3.6571279 -3.6512166 -3.6512138 -3.6511936 :EIG00036: -3.6511888 -3.6511673 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-0.7858272 -0.7858019 :EIG00116: -0.7857161 -0.7846938 -0.7846778 -0.7845905 -0.7845870 :EIG00121: -0.7254960 -0.7239777 -0.7192554 -0.7192423 -0.7191042 :EIG00126: -0.7178283 -0.7178273 -0.7108901 -0.7015647 -0.6987160 :EIG00131: -0.6987145 -0.6971842 -0.6971832 -0.6971631 -0.6955146 :EIG00136: -0.6949492 -0.6135470 -0.6135456 -0.6107918 -0.6107782 :EIG00141: -0.6059262 -0.6059015 -0.6003075 -0.6002972 -0.5956429 :EIG00146: -0.5956265 -0.5936892 -0.5936431 -0.5914844 -0.5914504 :EIG00151: -0.5900037 -0.5899453 -0.5873564 -0.5873419 -0.5852410 :EIG00156: -0.5851254 -0.5817534 -0.5813642 -0.5810621 -0.5791185 :EIG00161: -0.5756430 -0.5741261 -0.5716882 -0.5707793 -0.5707178 :EIG00166: -0.5703929 -0.5698679 -0.5688356 -0.5687135 -0.5680717 :EIG00171: -0.5678282 -0.5655597 -0.5649627 -0.5635655 -0.5634763 :EIG00176: -0.5622219 -0.5620837 -0.5618044 -0.5617768 -0.5610760 :EIG00181: -0.5489451 -0.5435827 -0.5433506 -0.5421030 -0.0299024 :EIG00186: -0.0298970 -0.0298760 -0.0298736 -0.0247269 -0.0247241 :EIG00191: -0.0247000 -0.0246864 0.0718750 0.0718766 0.0733933 :EIG00196: 0.0734076 0.1554227 0.1554354 0.1564357 0.1564836 :EIG00201: 0.1584186 0.1584586 0.1594449 0.1594525 0.1845454 :EIG00206: 0.1847805 0.1867239 0.1890616 0.1927577 0.1927590 :EIG00211: 0.1962694 0.1962702 0.2040519 0.2042673 0.2049044 :EIG00216: 0.2056445 0.2083006 0.2086574 0.2092314 0.2096692 :EIG00221: 0.2447800 0.2538435 0.2640958 0.2683721 0.2893585 :EIG00226: 0.2895023 0.2898438 0.2900296 0.2905614 0.2909545 :EIG00231: 0.2915947 0.2930058 0.3313791 0.3318924 0.3356386 :EIG00236: 0.3372401 0.3497253 0.3504203 0.3514599 0.3523548 :EIG00241: 0.3587041 0.3587333 0.3616372 0.3618007 0.3618079 :EIG00246: 0.3631187 0.3638096 0.3645013 0.3654276 0.3665941 :EIG00251: 0.3752771 0.3823461 0.3827638 0.3829522 0.3838502 :EIG00256: 0.3843266 0.3904296 0.3944087 0.3957089 0.3965807 :EIG00261: 0.3982963 0.3991638 0.4003484 0.4010961 0.4018930 :EIG00266: 0.4033536 0.4136324 0.4166247 0.4171257 0.4195739 :EIG00271: 0.4216639 0.4220082 0.4230007 0.4232509 0.4258854 :EIG00276: 0.4259493 0.4260160 0.4262567 0.4300236 0.4307139 :EIG00281: 0.4375812 0.4376214 0.4448326 0.4448526 0.5123197 :EIG00286: 0.5123949 0.5194675 0.5196247 0.5288616 0.5291539 :EIG00291: 0.5345531 0.5348012 0.5452336 0.5452362 0.5457495 :EIG00296: 0.5457804 0.6130170 0.6130792 0.6132475 0.6139533 :EIG00301: 0.6151964 0.6160868 0.6163605 0.6165969 0.6868874 :EIG00306: 0.6868953 0.6877975 0.6878237 0.7261372 0.7313685 :EIG00311: 0.7342290 0.7343755 0.7960615 0.8047463 0.8080934 :EIG00316: 0.8182140 0.8195331 0.8290697 0.8373943 0.8377145 :EIG00321: 0.8397961 0.8400891 0.8429048 0.8563841 0.8762478 :EIG00326: 0.8762855 0.8928072 0.8928798 0.9195026 0.9196138 :EIG00331: 0.9196989 0.9364295 0.9431458 0.9437154 0.9458478 :EIG00336: 0.9563502 0.9648386 0.9690740 0.9873346 0.9996814 :EIG00341: 0.9997605 0.9998312 1.0000781 1.0021928 1.0113533 :EIG00346: 1.0241272 1.0256601 1.0258801 1.0267432 1.0276585 :EIG00351: 1.0387142 1.0412276 1.0424873 1.0442107 1.0494744 :EIG00356: 1.0528550 1.0537190 1.0539753 1.0556592 1.0570967 :EIG00361: 1.0573040 1.0573463 1.0574148 1.0586522 1.0638913 :EIG00366: 1.0724472 1.0780614 1.0803883 1.0914865 1.0915769 :EIG00371: 1.1145375 1.1150350 1.1248449 1.1338470 1.1438229 :EIG00376: 1.1498868 1.1626112 1.1635644 1.1811698 1.1841622 :EIG00381: 1.1860289 1.1860582 1.1888433 1.1908497 1.1958550 :EIG00386: 1.1960752 1.2008332 1.2014842 1.2041049 1.2095097 :EIG00391: 1.2105180 1.2122471 1.2132854 1.2178500 1.2199263 :EIG00396: 1.2202164 1.2284246 1.2286774 1.2287549 1.2333838 :EIG00401: 1.2336059 1.2342036 1.2363667 1.2369474 1.2401948 :EIG00406: 1.2481811 1.2504418 1.2534283 1.2842943 1.2844399 :EIG00411: 1.3133044 1.3198281 1.3202423 1.3251485 1.3279155 :EIG00416: 1.3280736 1.3315892 1.3369138 1.3645970 1.3670298 :EIG00421: 1.3710394 1.3760317 1.3787823 1.3792417 1.3793297 :EIG00426: 1.4055754 1.4064662 1.4292646 1.4650525 1.4652978 :EIG00431: 1.4765352 1.4767891 1.4773346 1.4774316 1.4884021 :EIG00436: 1.4894290 1.4985699 1.5119570 1.5141814 1.5230058 :EIG00441: 1.5233375 1.5310720 1.5417912 1.5422759 1.5438396 :EIG00446: 1.5458330 1.5466642 1.5628260 1.5775806 1.5834975 :EIG00451: 1.5911574 1.5942286 1.6023100 1.6027416 1.6041240 :EIG00456: 1.6045679 1.6086672 1.6144895 1.6148332 1.6181732 :EIG00461: 1.6230812 1.6244660 1.6256829 1.6257892 1.6406822 :EIG00466: 1.6430904 1.6598768 1.6638191 1.6740930 1.6862046 :EIG00471: 1.6960088 1.6983863 1.7067900 1.7163014 1.7209815 :EIG00476: 1.7215602 1.7223354 1.7298145 1.7306491 1.7512944 :EIG00481: 1.7597875 1.7642770 1.7700302 1.8000490 1.8145248 :EIG00486: 1.8177612 1.8356486 1.8357393 1.8420173 1.8422349 :EIG00491: 1.8622677 1.8624564 1.8734188 1.8755057 1.8895636 :EIG00496: 1.9007459 1.9007892 1.9106130 1.9152694 1.9204248 :EIG00501: 1.9365803 1.9471873 1.9521691 1.9554538 1.9579454 :EIG00506: 1.9602861 1.9622737 1.9670189 1.9751610 1.9768666 :EIG00511: 1.9769663 2.0042246 2.0173661 2.0231525 2.0246505 :EIG00516: 2.0284333 2.0358626 2.0368305 2.0369211 2.0473706 :EIG00521: 2.0562685 2.0567737 2.0573101 2.0643990 2.0669545 :EIG00526: 2.0696441 2.0722460 2.0724878 2.0787030 2.0805307 :EIG00531: 2.0815124 2.0828675 2.0861027 2.0863445 2.0873978 :EIG00536: 2.0898863 2.0968695 2.0970615 2.1090970 2.1144234 :EIG00541: 2.1200049 2.1288497 2.1349877 2.1373726 2.1386857 :EIG00546: 2.1392889 2.1412133 2.1451151 2.1463419 2.1516135 :EIG00551: 2.1528913 2.1536384 2.1566988 2.1593896 2.1616739 :EIG00556: 2.1620896 2.1634767 2.1689105 2.1693291 2.1698280 :EIG00561: 2.1715533 2.1746258 2.1816169 2.1833688 2.1934663 :EIG00566: 2.1983946 2.1984374 2.2169370 2.2197628 2.2214921 :EIG00571: 2.2308874 2.2412517 2.2482839 2.2494037 2.2892227 :EIG00576: 2.2933944 2.2985971 2.3011343 2.3028385 2.3079140 :EIG00581: 2.3123387 2.3141559 2.3165012 2.3199000 2.3238537 :EIG00586: 2.3263557 2.3443353 2.3468955 2.3549962 2.3583106 :EIG00591: 2.3590424 2.3599242 2.3632932 2.3635140 2.3643181 :EIG00596: 2.3726013 2.3759727 2.3763865 2.3798189 2.3881340 :EIG00601: 2.3906877 2.3953231 2.4036947 2.4049634 2.4084830 :EIG00606: 2.4089559 2.4094840 2.4109284 2.4114724 2.4194888 :EIG00611: 2.4261987 2.4264780 2.4359740 2.4364903 2.4398485 :EIG00616: 2.4401047 2.4420455 2.4424415 2.4484000 2.4507603 :EIG00621: 2.4528587 2.4571050 2.4607054 2.4618181 2.4647700 :EIG00626: 2.4661927 2.4693240 2.4700098 2.4863459 2.4915473 :EIG00631: 2.4936455 2.4950399 2.4980266 2.5009646 2.5184005 :EIG00636: 2.5229112 2.5264612 2.5272384 2.5304511 2.5336027 :EIG00641: 2.5360020 2.5429921 2.5447385 2.5454569 2.5499092 :EIG00646: 2.5526229 2.5588198 2.5594706 2.5612812 2.5630990 :EIG00651: 2.5679019 2.5696916 2.5802120 2.5836087 2.5863889 :EIG00656: 2.5909984 2.6052005 2.6055869 2.6061423 2.6140976 :EIG00661: 2.6185816 2.6249400 2.6377852 2.6386293 2.6473646 :EIG00666: 2.6544195 2.6556809 2.6564569 2.6586196 2.6628031 :EIG00671: 2.6745905 2.6751582 2.6752166 2.6824789 2.6853757 :EIG00676: 2.6869786 2.6875738 2.6889583 2.7176557 2.7228901 :EIG00681: 2.7252610 2.7257409 2.7315548 2.7344842 2.7356288 :EIG00686: 2.7509856 2.7553449 2.7572035 2.7595405 2.7627247 :EIG00691: 2.7661761 2.7662984 2.7665292 2.7671522 2.7686861 :EIG00696: 2.7721690 2.7774343 2.7777780 2.7914349 2.7950761 :EIG00701: 2.7967919 2.8019823 2.8071612 2.8104078 2.8157487 :EIG00706: 2.8168242 2.8196231 2.8301420 2.8309199 2.8313250 :EIG00711: 2.8339498 2.8374042 2.8401857 2.8419922 2.8434717 :EIG00716: 2.8442137 2.8481852 2.8489239 2.8502946 2.8575215 :EIG00721: 2.8603835 2.8618019 2.8703863 2.8789170 2.8874755 :EIG00726: 2.8953355 2.8986132 2.8998492 2.9091423 2.9095970 :EIG00731: 2.9170099 2.9173324 2.9177837 2.9202369 2.9244673 :EIG00736: 2.9247295 2.9279067 2.9350142 2.9439077 2.9506653 :EIG00741: 2.9519663 2.9531700 2.9534940 2.9593106 2.9643401 :EIG00746: 2.9724579 2.9772608 2.9793404 2.9902763 2.9951430 :EIG00751: 3.0067580 3.0223481 3.0271906 3.0284863 3.0306938 :EIG00756: 3.0342666 3.0356020 3.0375080 3.0450900 3.0481562 :EIG00761: 3.0499901 3.0524395 3.0558272 3.0582884 3.0626393 :EIG00766: 3.0711248 3.0720784 3.0815905 3.0826253 3.0856283 :EIG00771: 3.0921682 3.0940170 3.0980903 3.1059633 3.1083048 :EIG00776: 3.1160268 3.1169590 3.1184976 3.1225258 3.1242060 :EIG00781: 3.1252474 3.1321167 3.1329093 3.1413639 3.1447616 :EIG00786: 3.1476666 3.1493808 3.1504112 3.1568375 3.1628347 :EIG00791: 3.1640025 3.1666645 3.1677667 3.1717206 3.1722954 :EIG00796: 3.1738713 3.1760615 3.1824759 3.1855960 3.1868086 :EIG00801: 3.1894967 3.1939761 3.1950922 3.2038464 3.2055326 :EIG00806: 3.2056307 3.2193478 3.2239129 3.2262834 3.2288207 :EIG00811: 3.2307632 3.2376422 3.2433959 3.2443332 3.2455870 :EIG00816: 3.2516434 3.2528594 3.2571426 3.2588862 3.2761151 :EIG00821: 3.2782936 3.2839780 3.2912895 3.2951012 3.2982803 :EIG00826: 3.3054023 3.3128652 3.3171001 3.3300449 3.3569177 :EIG00831: 3.3658699 3.3716526 3.3738741 3.3787666 3.3799062 :EIG00836: 3.3841225 3.3875349 3.3878704 3.3882322 3.3974278 :EIG00841: 3.4015920 3.4025094 3.4110522 3.4123773 3.4145772 :EIG00846: 3.4206256 3.4317851 3.4337227 3.4355427 3.4355486 :EIG00851: 3.4454668 3.4479074 3.4494510 3.4506850 3.4563119 :EIG00856: 3.4586576 3.4588090 3.4643692 3.4667999 3.4694333 :EIG00861: 3.4719257 3.4769491 3.4806996 3.4890136 3.4955786 :EIG00866: 3.4977119 3.5012407 3.5021755 3.5031446 3.5068768 :EIG00871: 3.5083559 3.5083617 3.5135934 3.5155446 3.5206940 :EIG00876: 3.5229665 3.5234529 3.5241410 3.5260860 3.5408076 :EIG00881: 3.5473249 3.5498254 3.5523259 3.5584350 3.5587767 :EIG00886: 3.5622722 3.5663651 3.5677983 3.5759878 3.5764808 :EIG00891: 3.5782921 3.5816032 3.5864989 3.5929421 3.5934232 :EIG00896: 3.6017893 3.6024580 3.6033550 3.6069991 3.6099826 :EIG00901: 3.6100514 3.6132287 3.6136648 3.6140212 3.6205054 :EIG00906: 3.6214272 3.6247299 3.6251351 3.6269931 3.6313748 :EIG00911: 3.6350307 3.6395438 3.6439450 3.6474169 3.6511744 :EIG00916: 3.6532359 3.6590310 3.6626007 3.6688435 3.6695248 :EIG00921: 3.6907355 3.6937128 3.6986265 3.7054981 3.7087772 :EIG00926: 3.7105938 3.7130607 3.7140053 3.7168866 3.7176542 :EIG00931: 3.7235023 3.7266343 3.7326482 3.7343055 3.7433043 :EIG00936: 3.7514245 3.7517758 3.7543196 3.7611260 3.7611968 :EIG00941: 3.7632642 3.7660846 3.7670789 3.7698232 3.7760122 :EIG00946: 3.7779242 3.7797047 3.7809218 3.7884204 3.7905491 :EIG00951: 3.7970389 3.7980865 3.8015844 3.8043183 3.8064038 :EIG00956: 3.8065137 3.8073027 3.8199736 3.8203157 3.8205075 :EIG00961: 3.8232119 3.8238233 3.8278059 3.8303965 3.8415416 :EIG00966: 3.8420871 3.8433498 3.8483921 3.8505751 3.8543101 :EIG00971: 3.8559590 3.8575043 3.8624289 3.8631365 3.8694589 :EIG00976: 3.8706808 3.8737543 3.8740942 3.8784335 3.8798048 :EIG00981: 3.8839770 3.8863361 3.8897690 3.8927583 3.8932159 :EIG00986: 3.8976601 3.9059223 3.9119271 3.9136950 3.9157482 :EIG00991: 3.9162200 3.9173442 3.9199808 3.9209672 3.9232250 :EIG00996: 3.9233190 3.9346301 3.9364565 3.9400125 3.9400272 :EIG01001: 3.9401423 3.9473045 3.9501381 3.9544298 3.9572307 :EIG01006: 3.9640663 3.9665571 3.9674842 3.9732150 3.9742383 :EIG01011: 3.9764907 3.9785391 3.9811000 3.9815190 3.9824489 :EIG01016: 3.9924676 3.9943795 3.9982544 3.9992131 4.0174600 :EIG01021: 4.0186851 4.0191989 4.0219566 4.0236051 4.0264638 :EIG01026: 4.0292847 4.0339621 4.0363009 4.0458413 4.0500757 :EIG01031: 4.0511396 4.0521198 4.0579216 4.0624248 4.0631379 :EIG01036: 4.0675036 4.0743383 4.0748434 4.0821549 4.0843761 :EIG01041: 4.0863829 4.0875194 4.0878499 4.0911741 4.0946106 :EIG01046: 4.1040421 4.1075216 4.1097307 4.1106078 4.1106279 :EIG01051: 4.1177719 4.1254368 4.1288142 4.1345822 4.1443093 :EIG01056: 4.1461976 4.1493577 4.1547745 4.1594021 4.1656074 :EIG01061: 4.1704458 4.1746584 4.1802740 4.1820809 4.1839726 :EIG01066: 4.1900049 4.1920420 4.1954145 4.1978328 4.1985984 :EIG01071: 4.2051270 4.2095273 4.2141732 4.2159636 4.2200838 :EIG01076: 4.2207095 4.2212437 4.2379862 4.2496284 4.2499594 :EIG01081: 4.2590081 4.2646638 4.2660315 4.2702527 4.2728462 :EIG01086: 4.2765041 4.2770991 4.2808878 4.2854938 4.2885041 :EIG01091: 4.2905903 4.2944763 4.2982035 4.2985007 4.3020965 :EIG01096: 4.3033777 4.3051485 4.3201858 4.3251399 4.3302279 :EIG01101: 4.3303985 4.3354197 4.3404732 4.3425000 4.3453835 :EIG01106: 4.3459922 4.3521598 4.3627005 4.3663580 4.3667515 :EIG01111: 4.3680900 4.3718789 4.3758102 4.3811973 4.3829551 :EIG01116: 4.3896488 4.3974132 4.3974387 4.4002506 4.4018854 :EIG01121: 4.4040496 4.4056833 4.4085235 4.4160223 4.4206945 :EIG01126: 4.4253262 4.4270015 4.4276178 4.4287360 4.4302170 :EIG01131: 4.4345224 4.4352349 4.4412759 4.4435390 4.4450837 :EIG01136: 4.4505973 4.4509652 4.4510059 4.4530659 4.4609527 :EIG01141: 4.4630917 4.4647557 4.4654029 4.4668340 4.4713960 :EIG01146: 4.4723360 4.4741289 4.4795165 4.4885401 4.4929613 :EIG01151: 4.4948019 4.4960126 4.5011767 4.5018147 4.5058057 :EIG01156: 4.5063224 4.5149860 4.5162753 4.5195821 4.5213438 :EIG01161: 4.5225181 4.5389671 4.5394182 4.5408322 4.5444911 :EIG01166: 4.5479136 4.5531355 4.5583711 4.5598180 4.5606907 :EIG01171: 4.5643188 4.5686572 4.5733977 4.5811424 4.5828301 :EIG01176: 4.5843663 4.5884985 4.5887670 4.5906955 4.5938917 :EIG01181: 4.5992646 4.6035780 4.6047512 4.6086453 4.6087115 :EIG01186: 4.6140805 4.6144401 4.6220113 4.6249473 4.6262024 :EIG01191: 4.6267866 4.6326485 4.6346280 4.6348440 4.6356881 :EIG01196: 4.6376808 4.6470482 4.6475044 4.6492098 4.6502659 :EIG01201: 4.6533351 4.6613416 4.6672266 4.6689835 4.6776068 :EIG01206: 4.6779881 4.6785156 4.6847976 4.6905291 4.6913282 :EIG01211: 4.6920552 4.7037096 4.7094606 4.7143867 4.7201517 :EIG01216: 4.7210717 4.7244337 4.7265001 4.7286628 4.7323759 :EIG01221: 4.7363487 4.7377123 4.7409824 4.7435926 4.7443256 :EIG01226: 4.7483824 4.7576805 4.7604660 4.7624672 4.7634475 :EIG01231: 4.7720950 4.7721157 4.7751484 4.7787824 4.7789525 :EIG01236: 4.7856674 4.7864873 4.7875700 4.7975546 4.7992141 :EIG01241: 4.8088516 4.8128508 4.8152501 4.8169142 4.8354849 :EIG01246: 4.8380080 4.8389683 4.8458283 4.8464461 4.8512939 :EIG01251: 4.8541984 4.8602664 4.8742475 4.8765788 4.8846753 :EIG01256: 4.8880080 4.8893745 4.8906684 4.8930102 4.8935115 :EIG01261: 4.8979763 4.8987104 4.8995162 4.9010403 4.9096680 :EIG01266: 4.9136458 4.9173256 4.9182202 4.9201335 4.9220820 :EIG01271: 4.9226817 4.9252928 4.9279512 4.9311696 4.9318041 :EIG01276: 4.9323817 4.9345262 4.9395943 4.9489898 4.9490999 :EIG01281: 4.9514873 4.9543942 4.9546378 4.9603446 4.9610028 :EIG01286: 4.9685976 4.9730523 4.9747674 4.9748773 4.9792929 :EIG01291: 4.9828968 4.9849187 4.9920921 4.9931353 4.9961869 :EIG01296: 4.9972612 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2721567 -6.2721567 -6.2721549 -6.2721549 -6.2721533 -6.2721533 -6.2721531 -6.2721531 -6.2718469 -6.2718469 -6.2718469 -6.2718469 -6.2718462 -6.2718462 -6.2718461 -6.2718461 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.264723 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.056714.0457 1.0352 1.0352 1.0326 0.6819 1.2623 0.7046 1.2895 1.2897 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: 2.0258 -6.1655 5.8364 -3.0931 0.2460 -0.3461 14.0007 -3.6507 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 0.2185 0.1459 0.2414 4.8107 0.4475 0.0449 0.2746 QXX QXY QYY QZZ UP TO R :VZZ001: 0.08029 -0.00225 0.07316 -0.15346 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.264728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.056714.0457 1.0352 1.0352 1.0326 0.6819 1.2623 0.7046 1.2896 1.2897 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: 2.0257 -6.1657 5.8364 -3.0931 0.2464 -0.3455 14.0007 -3.6507 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: 0.1451 0.2190 0.1459 0.2412 4.8103 0.4475 0.0449 0.2742 QXX QXY QYY QZZ UP TO R :VZZ002: 0.08080 0.00151 0.07142 -0.15221 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504450 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8997 5.2149 -0.5879 0.0116 -0.3697 0.0017 -0.4927 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: 0.0324 0.3182 0.1660 0.3185 0.1491 0.3031 0.0123 0.3027 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09499 -3.28594 3.11427 -6.20926 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504080 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9137 -1.8999 5.2150 -0.5882 0.0117 -0.3658 0.0017 -0.4920 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0325 0.3152 0.1658 0.3186 0.1486 0.3027 0.0123 0.3032 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09735 -3.25769 3.08771 -6.18506 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504432 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8997 5.2149 -0.5880 0.0116 -0.3702 0.0017 -0.4925 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: 0.0324 0.3180 0.1660 0.3185 0.1492 0.3031 0.0123 0.3029 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09699 3.28564 3.11350 -6.21049 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504201 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7309 0.0456 0.0360 0.0194 0.0319 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: 1.9137 -1.9000 5.2151 -0.5883 0.0117 -0.3657 0.0017 -0.4935 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: 0.0325 0.3156 0.1658 0.3187 0.1486 0.3025 0.0123 0.3030 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09964 3.25658 3.08605 -6.18569 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481468 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6401 -0.6871 0.1562 -0.1376 0.0027 -1.1975 0.0007 -1.6120 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: 0.0327 0.2394 3.6345 0.2824 0.0110 0.4046 0.0026 0.4162 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67667 -0.04935 -3.69280 7.36947 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481388 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6402 -0.6872 0.1576 -0.1367 0.0027 -1.1999 0.0007 -1.6080 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: 0.0327 0.2349 3.6330 0.2795 0.0110 0.4038 0.0026 0.4159 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66331 -0.07829 -3.65651 7.31982 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481468 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6401 -0.6871 0.1560 -0.1378 0.0027 -1.1974 0.0007 -1.6116 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0327 0.2396 3.6348 0.2823 0.0110 0.4044 0.0026 0.4160 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67595 0.07860 -3.69161 7.36755 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481431 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6402 -0.6873 0.1566 -0.1375 0.0027 -1.2006 0.0007 -1.6085 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: 0.0327 0.2351 3.6340 0.2795 0.0110 0.4040 0.0026 0.4160 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66077 0.05141 -3.65694 7.31771 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611715 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6319 -0.7970 0.2239 -0.1631 0.0068 -1.5322 0.0017 -2.3094 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: 0.0352 0.2715 3.6719 0.2940 0.0294 0.4540 0.0076 0.4157 QXX QXY QYY QZZ UP TO R :VZZ011: 3.11174 8.34352 3.11106 -6.22281 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611753 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6320 -0.7970 0.2244 -0.1628 0.0068 -1.5321 0.0017 -2.3089 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: 0.0352 0.2712 3.6715 0.2938 0.0294 0.4540 0.0076 0.4158 QXX QXY QYY QZZ UP TO R :VZZ012: 3.11204 8.34314 3.11131 -6.22335 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.021228 :SUM : SUM OF EIGENVALUES = -751.175217335 :XSUM : SUM OF EIGENVALUES = -751.701717686 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3401436017 Phidc= 94.0321353829 Eimp-TrlogGimp= -43.109188185 Tr(Sigma*G)/2-Phidc= -50.6919917812 = 17.5630655451 sum_i Sigma_oo(i)*n(i)/2= 43.5799551125 *n/2= 44.275939868 :EORB -29.8063440166 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.183615003 0.000000000 0.000000000 16.183615003 :1S 001: 1S -5586.623382722 Ry :2S 001: 2S -975.815211149 Ry :2PP001: 2P* -934.595628836 Ry :2P 001: 2P -814.950997502 Ry :3S 001: 3S -227.534969561 Ry :3PP001: 3P* -209.097273971 Ry :3P 001: 3P -182.897865308 Ry :3DD001: 3D* -152.169583142 Ry :3D 001: 3D -146.508877588 Ry :4S 001: 4S -47.830531418 Ry :4PP001: 4P* -40.054337835 Ry :4P 001: 4P -33.857863202 Ry :4DD001: 4D* -21.126342855 Ry :4D 001: 4D -19.976191472 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.221019389 0.000000000 0.000000000 -16.221019389 :1S 002: 1S -5586.623432602 Ry :2S 002: 2S -975.815262179 Ry :2PP002: 2P* -934.595679614 Ry :2P 002: 2P -814.951048438 Ry :3S 002: 3S -227.535019579 Ry :3PP002: 3P* -209.097324243 Ry :3P 002: 3P -182.897914976 Ry :3DD002: 3D* -152.169633646 Ry :3D 002: 3D -146.508927967 Ry :4S 002: 4S -47.830564982 Ry :4PP002: 4P* -40.054371102 Ry :4P 002: 4P -33.857893876 Ry :4DD002: 4D* -21.126372844 Ry :4D 002: 4D -19.976220657 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.669622644 0.000000000 0.000000000 -61.669622644 :1S 003: 1S -1169.797901446 Ry :2S 003: 2S -157.408620791 Ry :2PP003: 2P* -143.146861302 Ry :2P 003: 2P -138.118853322 Ry :3S 003: 3S -23.407638751 Ry :3PP003: 3P* -18.228860412 Ry :3P 003: 3P -17.458103034 Ry :3DD003: 3D* -8.371260387 Ry :3D 003: 3D -8.236768519 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.425701730 0.000000000 0.000000000 -71.425701730 :1S 004: 1S -1169.798139652 Ry :2S 004: 2S -157.408877178 Ry :2PP004: 2P* -143.147115978 Ry :2P 004: 2P -138.119108335 Ry :3S 004: 3S -23.407899825 Ry :3PP004: 3P* -18.229121689 Ry :3P 004: 3P -17.458364576 Ry :3DD004: 3D* -8.371523233 Ry :3D 004: 3D -8.237031462 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.670125819 0.000000000 0.000000000 -61.670125819 :1S 005: 1S -1169.797917480 Ry :2S 005: 2S -157.408636646 Ry :2PP005: 2P* -143.146877202 Ry :2P 005: 2P -138.118869214 Ry :3S 005: 3S -23.407654527 Ry :3PP005: 3P* -18.228876205 Ry :3P 005: 3P -17.458118842 Ry :3DD005: 3D* -8.371276229 Ry :3D 005: 3D -8.236784366 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.645915742 0.000000000 0.000000000 -71.645915742 :1S 006: 1S -1169.798259620 Ry :2S 006: 2S -157.408991371 Ry :2PP006: 2P* -143.147231098 Ry :2P 006: 2P -138.119223297 Ry :3S 006: 3S -23.408004573 Ry :3PP006: 3P* -18.229226471 Ry :3P 006: 3P -17.458469067 Ry :3DD006: 3D* -8.371627802 Ry :3D 006: 3D -8.237135925 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.233382056 0.000000000 0.000000000 -274.233382056 :1S 007: 1S -36.558568519 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.457277999 0.000000000 0.000000000 -273.457277999 :1S 008: 1S -36.558756038 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.227407626 0.000000000 0.000000000 -274.227407626 :1S 009: 1S -36.558604661 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.443333306 0.000000000 0.000000000 -273.443333306 :1S 010: 1S -36.558801442 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.551617240 153.829000459 -153.829775521 -1.320963462 :1S 011: 1S -36.613653315 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.563080497 153.838604842 -153.836231352 1.338498747 :1S 012: 1S -36.613664066 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.029199 0.000000 5496468.684837 5504170.714036 :RTO002: 2 7702.055226 0.000000 5496468.700635 5504170.755861 :RTO003: 3 163.908626 0.000000 72195.828009 72359.736635 :RTO004: 4 163.931844 0.000000 72195.827017 72359.758861 :RTO005: 5 163.908566 0.000000 72195.828002 72359.736568 :RTO006: 6 163.932892 0.000000 72195.827588 72359.760479 :RTO007: 7 15.099863 0.000000 304.081849 319.181712 :RTO008: 8 15.100851 0.000000 304.081756 319.182607 :RTO009: 9 15.099611 0.000000 304.081856 319.181467 :RTO010: 10 15.100914 0.000000 304.081762 319.182676 :RTO011: 11 14.906551 0.000000 304.063096 318.969648 :RTO012: 12 14.906875 0.000000 304.063097 318.969972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3452844 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2647091 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2647146 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038842 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042364 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040056 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814678 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4813878 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4814678 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814314 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6117151 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117529 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01927 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3432722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2627805 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2627843 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041758 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039742 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041801 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039119 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816384 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815860 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816342 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815788 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114864 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114824 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014413 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014838 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000770 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000733 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000557 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000962 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001998 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0002292 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001926 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001716 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002669 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0003155 :DIS : CHARGE DISTANCE ( 0.0014838 for atom 2 spin 1) 0.0003704 :BIG check (qbig,qrms,qtot) 0.495D-03 0.414D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.098023293049207E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89427 DISTAN 0.303D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.755D-02 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.201D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Bounds 0.367D-01 0.200D+00 0.937D+00 0.367D-01 :DIRM : MEMORY 8/8 RESCALE 2.010 RED 1.721 PRED 0.185 NEXT 0.107 :INFO : DMIXM and Projections 0.367D-01 0.107D+00 :DIRP : |BROYD|= 0.713D-04 |PRATT|= 0.298D-03 ANGLE= 22.8 DEGREES :DIRB : |BROYD|= 0.182D-03 |PRATT|= 0.761D-03 ANGLE= 22.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3431014 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2627979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628014 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041798 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039717 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041812 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039101 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816394 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815873 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816336 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815783 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114876 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114844 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.57438119 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.288 0.000 0.000 -4.288 partial forces :FOR002: 2.ATOM 4.385 0.000 0.000 4.385 partial forces :FOR003: 3.ATOM 4.556 0.000 0.000 -4.556 partial forces :FOR004: 4.ATOM 4.787 0.000 0.000 -4.787 partial forces :FOR005: 5.ATOM 4.536 0.000 0.000 -4.536 partial forces :FOR006: 6.ATOM 4.733 0.000 0.000 -4.733 partial forces :FOR007: 7.ATOM 90.228 0.000 0.000 90.228 partial forces :FOR008: 8.ATOM 89.435 0.000 0.000 89.435 partial forces :FOR009: 9.ATOM 90.223 0.000 0.000 90.223 partial forces :FOR010: 10.ATOM 89.391 0.000 0.000 89.391 partial forces :FOR011: 11.ATOM 78.811 -55.724 55.729 0.539 partial forces :FOR012: 12.ATOM 78.794 -55.718 55.710 -0.592 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.288 partial forces :FCA002: 2.ATOM 0.000 0.000 4.385 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.556 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.787 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.536 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.733 partial forces :FCA007: 7.ATOM 0.000 0.000 90.228 partial forces :FCA008: 8.ATOM 0.000 0.000 89.435 partial forces :FCA009: 9.ATOM 0.000 0.000 90.223 partial forces :FCA010: 10.ATOM 0.000 0.000 89.391 partial forces :FCA011: 11.ATOM -55.724 55.729 0.539 partial forces :FCA012: 12.ATOM -55.718 55.710 -0.592 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.287961792 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.385121804 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.556482778 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.786861760 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.535966475 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.733416252 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.227685978 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.434819501 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.223456505 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.391010763 partial forces :FGL011: 11.ATOM -55.723690000 55.728905128 0.539015628 partial forces :FGL012: 12.ATOM -55.717848769 55.710016327 -0.591940850 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE148:148. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83988E-01 :EFG001: EFG = -0.60890 *10**21 V / m**2 V20 TOT/SRF= -0.52732 -0.09883 V22 TOT/SRF= 0.00346 0.00003 V22M TOT/SRF= -0.00263 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30791 -0.00263 0.00000 0.30880 0.00000 0.00000 -0.00263 0.30098 0.00000 0.00000 0.30010 0.00000 0.00000 0.00000 -0.60890 0.00000 0.00000 -0.60890 MAIN DIRECTIONS OF THE EFG 1.0000 0.3361 0.0000 -0.3361 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.6 :ETA001: ASYMM. ETA = 0.01428 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83987E-01 :EFG002: EFG = -0.60687 *10**21 V / m**2 V20 TOT/SRF= -0.52556 -0.09883 V22 TOT/SRF= 0.00537 0.00003 V22M TOT/SRF= 0.00096 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30881 0.00096 0.00000 0.30889 0.00000 0.00000 0.00096 0.29806 0.00000 0.00000 0.29797 0.00000 0.00000 0.00000 -0.60687 0.00000 0.00000 -0.60687 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0888 0.0000 0.0888 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 5.1 :ETA002: ASYMM. ETA = 0.01799 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25190E+00 :EFG003: EFG = 6.42201 *10**21 V / m**2 V20 TOT/SRF= -5.39371 -0.03089 V22 TOT/SRF= -0.01031 -0.00007 V22M TOT/SRF= -3.30794 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10375 -3.30794 0.00000 -0.19390 0.00000 0.00000 -3.30794 3.12436 0.00000 0.00000 6.42201 0.00000 0.00000 0.00000 -6.22812 0.00000 0.00000 -6.22812 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9969 0.0000 0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93962 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25161E+00 :EFG004: EFG = 6.38142 *10**21 V / m**2 V20 TOT/SRF= -5.37488 -0.03090 V22 TOT/SRF= 0.00558 0.00008 V22M TOT/SRF= -3.27823 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10877 -3.27823 0.00000 6.38142 0.00000 0.00000 -3.27823 3.09761 0.00000 0.00000 -0.17504 0.00000 0.00000 0.00000 -6.20638 0.00000 0.00000 -6.20638 MAIN DIRECTIONS OF THE EFG 1.0000 0.9983 0.0000 -0.9983 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94514 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25187E+00 :EFG005: EFG = 6.42203 *10**21 V / m**2 V20 TOT/SRF= -5.39412 -0.03090 V22 TOT/SRF= -0.00866 -0.00007 V22M TOT/SRF= 3.30772 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10564 3.30772 0.00000 -0.19343 0.00000 0.00000 3.30772 3.12296 0.00000 0.00000 6.42203 0.00000 0.00000 0.00000 -6.22860 0.00000 0.00000 -6.22860 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.93976 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25156E+00 :EFG006: EFG = 6.38081 *10**21 V / m**2 V20 TOT/SRF= -5.37536 -0.03090 V22 TOT/SRF= 0.00735 0.00008 V22M TOT/SRF= 3.27734 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11082 3.27734 0.00000 6.38081 0.00000 0.00000 3.27734 3.09611 0.00000 0.00000 -0.17388 0.00000 0.00000 0.00000 -6.20693 0.00000 0.00000 -6.20693 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94550 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69545E+00 :EFG007: EFG = 8.06258 *10**21 V / m**2 V20 TOT/SRF= 6.98240 0.56488 V22 TOT/SRF= 0.00922 -0.00001 V22M TOT/SRF= -0.05021 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02207 -0.05021 0.00000 -3.98024 0.00000 0.00000 -0.05021 -4.04051 0.00000 0.00000 -4.08234 0.00000 0.00000 0.00000 8.06258 0.00000 0.00000 8.06258 MAIN DIRECTIONS OF THE EFG 1.0000 0.8331 0.0000 -0.8331 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 39.8 :ETA007: ASYMM. ETA = 0.01266 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69523E+00 :EFG008: EFG = 8.01451 *10**21 V / m**2 V20 TOT/SRF= 6.94077 0.56447 V22 TOT/SRF= -0.00454 0.00007 V22M TOT/SRF= -0.07952 -0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01180 -0.07952 0.00000 -4.08690 0.00000 0.00000 -0.07952 -4.00272 0.00000 0.00000 -3.92761 0.00000 0.00000 0.00000 8.01451 0.00000 0.00000 8.01451 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9445 0.0000 0.9445 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.4 :ETA008: ASYMM. ETA = 0.01988 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69541E+00 :EFG009: EFG = 8.06183 *10**21 V / m**2 V20 TOT/SRF= 6.98175 0.56486 V22 TOT/SRF= 0.00922 -0.00002 V22M TOT/SRF= 0.07966 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02169 0.07966 0.00000 -3.95073 0.00000 0.00000 0.07966 -4.04014 0.00000 0.00000 -4.11110 0.00000 0.00000 0.00000 8.06183 0.00000 0.00000 8.06183 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8909 0.0000 0.8909 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.7 :ETA009: ASYMM. ETA = 0.01989 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69519E+00 :EFG010: EFG = 8.01356 *10**21 V / m**2 V20 TOT/SRF= 6.93995 0.56445 V22 TOT/SRF= -0.00335 0.00010 V22M TOT/SRF= 0.05199 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01013 0.05199 0.00000 -4.05887 0.00000 0.00000 0.05199 -4.00343 0.00000 0.00000 -3.95469 0.00000 0.00000 0.00000 8.01356 0.00000 0.00000 8.01356 MAIN DIRECTIONS OF THE EFG 1.0000 0.9376 0.0000 -0.9376 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.2 :ETA010: ASYMM. ETA = 0.01300 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54901E+00 :EFG011: EFG = 12.85428 *10**21 V / m**2 V20 TOT/SRF= -5.99725 -0.55161 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39166 0.95595 V21 TOT/SRF= 0.05709 0.00069 V21M TOT/SRF= -0.11955 -0.00159 3.46285 9.39166 0.05709 12.85428 0.00000 0.00000 9.39166 3.46218 -0.11955 0.00000 -5.91372 0.00000 0.05709 -0.11955 -6.92503 0.00000 0.00000 -6.94056 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0857 1.0000 -0.9995 0.0889 -0.0032 0.1746 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07988 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54900E+00 :EFG012: EFG = 12.85399 *10**21 V / m**2 V20 TOT/SRF= -5.99766 -0.55161 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39115 0.95594 V21 TOT/SRF= -0.05895 -0.00071 V21M TOT/SRF= 0.11703 0.00157 3.46310 9.39115 -0.05895 12.85399 0.00000 0.00000 9.39115 3.46241 0.11703 0.00000 -6.94088 0.00000 -0.05895 0.11703 -6.92551 0.00000 0.00000 -5.91311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0854 1.0000 1.0000 -0.0884 -0.9995 0.0029 1.0000 -0.1738 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07996 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.282894098 0.000000000 0.000000000 -20.282894098 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.605887233 0.000000000 0.000000000 20.605887233 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.160751426 0.000000000 0.000000000 57.160751426 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.680941331 0.000000000 0.000000000 66.680941331 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.222366514 0.000000000 0.000000000 57.222366514 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 67.008220331 0.000000000 0.000000000 67.008220331 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.454025236 0.000000000 0.000000000 364.454025236 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.884606709 0.000000000 0.000000000 362.884606709 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.436098145 0.000000000 0.000000000 364.436098145 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.818787370 0.000000000 0.000000000 362.818787370 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.357400107 -209.549346657 209.555058690 1.859379200 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.353504294 -209.554082538 209.544013197 -1.947442570 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230684E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230684E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230697E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230697E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505307E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505307E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501930E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501930E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505276E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505276E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501882E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501882E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467669E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467669E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491327E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491327E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467632E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467632E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491790E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491790E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347611E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347611E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347606E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347606E-02 :DEN : DENSITY INTEGRAL = -154649.72532367 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65275 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05617 -1.05616 :VZERO:v0,v0c,v0x 0.18808 0.65275 -0.46468 v5,v5c,v5x 0.18808 0.65275 -0.46468 :VZERY:v0,v0c,v0x -1.99231 -1.05617 -0.93614 v5,v5c,v5x -1.99230 -1.05616 -0.93614 :VZERX:v0,v0c,v0x -0.09592 0.50961 -0.60553 v5,v5c,v5x -0.09592 0.50961 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 147 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 145 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 157 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 144 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 172 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6345 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 211 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 200 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 203 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 203 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2721416 -6.2721398 -6.2721382 -6.2721380 -6.2718318 :EIG00006: -6.2718317 -6.2718310 -6.2718310 -3.6589562 -3.6589538 :EIG00011: -3.6589524 -3.6589511 -3.6589444 -3.6589428 -3.6589304 :EIG00016: -3.6589201 -3.6588993 -3.6588955 -3.6588826 -3.6588791 :EIG00021: -3.6588752 -3.6588727 -3.6588631 -3.6588605 -3.6572248 :EIG00026: -3.6571770 -3.6571655 -3.6571423 -3.6571357 -3.6571332 :EIG00031: -3.6571313 -3.6571120 -3.6511997 -3.6511969 -3.6511766 :EIG00036: -3.6511719 -3.6511506 -3.6511465 -3.6511245 -3.6511229 :EIG00041: -3.6502884 -3.6502825 -3.6502712 -3.6502699 -3.6502638 :EIG00046: -3.6502621 -3.6502582 -3.6502498 -3.6502487 -3.6502346 :EIG00051: -3.6502243 -3.6502227 -3.6502151 -3.6502123 -3.6502090 :EIG00056: -3.6502075 -3.6410425 -3.6410394 -3.6410318 -3.6410272 :EIG00061: -3.6410030 -3.6410021 -3.6409995 -3.6409877 -3.1012457 :EIG00066: -3.1012398 -3.1012191 -3.1012162 -3.1012064 -3.1012009 :EIG00071: -3.1011997 -3.1011972 -3.0998071 -3.0997980 -3.0997832 :EIG00076: -3.0997816 -3.0997807 -3.0997739 -3.0997627 -3.0997491 :EIG00081: -3.0897745 -3.0897553 -3.0897509 -3.0897479 -3.0896877 :EIG00086: -3.0896877 -3.0896742 -3.0896742 -1.9094851 -1.9091834 :EIG00091: -1.9086723 -1.9082087 -1.9053283 -1.9048772 -1.9044663 :EIG00096: -1.9043834 -1.9043064 -1.9042897 -1.9041804 -1.9039561 :EIG00101: -1.9032005 -1.9031977 -1.9031948 -1.9031937 -0.8799109 :EIG00106: -0.8790638 -0.8778821 -0.8770612 -0.8159556 -0.8159537 :EIG00111: -0.8158658 -0.8158628 -0.7858554 -0.7858231 -0.7857979 :EIG00116: -0.7857121 -0.7846897 -0.7846737 -0.7845864 -0.7845829 :EIG00121: -0.7254988 -0.7239805 -0.7192582 -0.7192451 -0.7191069 :EIG00126: -0.7178309 -0.7178299 -0.7108928 -0.7015673 -0.6987190 :EIG00131: -0.6987175 -0.6971870 -0.6971860 -0.6971660 -0.6955174 :EIG00136: -0.6949520 -0.6135498 -0.6135484 -0.6107945 -0.6107809 :EIG00141: -0.6059289 -0.6059042 -0.6003103 -0.6002997 -0.5956457 :EIG00146: -0.5956291 -0.5936920 -0.5936456 -0.5914890 -0.5914514 :EIG00151: -0.5900064 -0.5899479 -0.5873602 -0.5873435 -0.5852437 :EIG00156: -0.5851279 -0.5817561 -0.5813669 -0.5810646 -0.5791212 :EIG00161: -0.5756453 -0.5741287 -0.5716905 -0.5707817 -0.5707197 :EIG00166: -0.5703952 -0.5698701 -0.5688376 -0.5687156 -0.5680740 :EIG00171: -0.5678305 -0.5655619 -0.5649649 -0.5635676 -0.5634784 :EIG00176: -0.5622239 -0.5620857 -0.5618068 -0.5617791 -0.5610780 :EIG00181: -0.5489469 -0.5435846 -0.5433525 -0.5421048 -0.0298954 :EIG00186: -0.0298899 -0.0298690 -0.0298666 -0.0247185 -0.0247158 :EIG00191: -0.0246917 -0.0246781 0.0718810 0.0718826 0.0733994 :EIG00196: 0.0734137 0.1554271 0.1554398 0.1564401 0.1564881 :EIG00201: 0.1584231 0.1584631 0.1594494 0.1594571 0.1845456 :EIG00206: 0.1847809 0.1867245 0.1890623 0.1927580 0.1927593 :EIG00211: 0.1962699 0.1962707 0.2040571 0.2042726 0.2049097 :EIG00216: 0.2056497 0.2083057 0.2086626 0.2092366 0.2096744 :EIG00221: 0.2447818 0.2538453 0.2640982 0.2683751 0.2893624 :EIG00226: 0.2895056 0.2898473 0.2900335 0.2905644 0.2909582 :EIG00231: 0.2915985 0.2930086 0.3313811 0.3318945 0.3356414 :EIG00236: 0.3372428 0.3497318 0.3504268 0.3514667 0.3523620 :EIG00241: 0.3587020 0.3587313 0.3616396 0.3617991 0.3618068 :EIG00246: 0.3631213 0.3638087 0.3645042 0.3654302 0.3665954 :EIG00251: 0.3752803 0.3823502 0.3827670 0.3829543 0.3838528 :EIG00256: 0.3843302 0.3904324 0.3944077 0.3957080 0.3965800 :EIG00261: 0.3982948 0.3991656 0.4003508 0.4010973 0.4018947 :EIG00266: 0.4033573 0.4136320 0.4166223 0.4171238 0.4195724 :EIG00271: 0.4216623 0.4220071 0.4229997 0.4232497 0.4258836 :EIG00276: 0.4259473 0.4260141 0.4262546 0.4300213 0.4307114 :EIG00281: 0.4375795 0.4376197 0.4448311 0.4448511 0.5123216 :EIG00286: 0.5123967 0.5194694 0.5196266 0.5288636 0.5291558 :EIG00291: 0.5345551 0.5348032 0.5452449 0.5452476 0.5457608 :EIG00296: 0.5457918 0.6130238 0.6130860 0.6132543 0.6139601 :EIG00301: 0.6152031 0.6160936 0.6163672 0.6166036 0.6868982 :EIG00306: 0.6869061 0.6878083 0.6878345 0.7261422 0.7313742 :EIG00311: 0.7342354 0.7343820 0.7960584 0.8047433 0.8080924 :EIG00316: 0.8182121 0.8195302 0.8290693 0.8373983 0.8377118 :EIG00321: 0.8398002 0.8400931 0.8429063 0.8563810 0.8762455 :EIG00326: 0.8762832 0.8928049 0.8928775 0.9195002 0.9196114 :EIG00331: 0.9196965 0.9364273 0.9431431 0.9437127 0.9458467 :EIG00336: 0.9563481 0.9648373 0.9690720 0.9873333 0.9996794 :EIG00341: 0.9997585 0.9998292 1.0000760 1.0021927 1.0113524 :EIG00346: 1.0241276 1.0256694 1.0258895 1.0267526 1.0276685 :EIG00351: 1.0387129 1.0412261 1.0424853 1.0442088 1.0494737 :EIG00356: 1.0528527 1.0537167 1.0539731 1.0556579 1.0570949 :EIG00361: 1.0573020 1.0573444 1.0574129 1.0586497 1.0638890 :EIG00366: 1.0724452 1.0780622 1.0803865 1.0914858 1.0915763 :EIG00371: 1.1145367 1.1150343 1.1248426 1.1338449 1.1438208 :EIG00376: 1.1498848 1.1626099 1.1635632 1.1811681 1.1841607 :EIG00381: 1.1860254 1.1860588 1.1888417 1.1908481 1.1958534 :EIG00386: 1.1960737 1.2008318 1.2014829 1.2041024 1.2095073 :EIG00391: 1.2105156 1.2122446 1.2132829 1.2178484 1.2199238 :EIG00396: 1.2202141 1.2284228 1.2286750 1.2287525 1.2333815 :EIG00401: 1.2336037 1.2342018 1.2363653 1.2369466 1.2401931 :EIG00406: 1.2481797 1.2504402 1.2534266 1.2842928 1.2844384 :EIG00411: 1.3133060 1.3198268 1.3202409 1.3251470 1.3279142 :EIG00416: 1.3280721 1.3315905 1.3369124 1.3645954 1.3670282 :EIG00421: 1.3710400 1.3760300 1.3787808 1.3792400 1.3793282 :EIG00426: 1.4055736 1.4064644 1.4292645 1.4650506 1.4652959 :EIG00431: 1.4765397 1.4767936 1.4773393 1.4774363 1.4884002 :EIG00436: 1.4894272 1.4985707 1.5119551 1.5141794 1.5230039 :EIG00441: 1.5233356 1.5310727 1.5417920 1.5422756 1.5438404 :EIG00446: 1.5458330 1.5466632 1.5628267 1.5775805 1.5834966 :EIG00451: 1.5911564 1.5942277 1.6023114 1.6027419 1.6041248 :EIG00456: 1.6045694 1.6086693 1.6144916 1.6148349 1.6181750 :EIG00461: 1.6230832 1.6244678 1.6256842 1.6257906 1.6406824 :EIG00466: 1.6430905 1.6598772 1.6638195 1.6740922 1.6862040 :EIG00471: 1.6960087 1.6983860 1.7067895 1.7163003 1.7209807 :EIG00476: 1.7215593 1.7223344 1.7298140 1.7306476 1.7512940 :EIG00481: 1.7597867 1.7642763 1.7700293 1.8000480 1.8145242 :EIG00486: 1.8177606 1.8356486 1.8357393 1.8420171 1.8422347 :EIG00491: 1.8622672 1.8624559 1.8734183 1.8755054 1.8895633 :EIG00496: 1.9007448 1.9007881 1.9106125 1.9152690 1.9204245 :EIG00501: 1.9365802 1.9471868 1.9521686 1.9554538 1.9579452 :EIG00506: 1.9602861 1.9622736 1.9670189 1.9751606 1.9768662 :EIG00511: 1.9769657 2.0042233 2.0173648 2.0231520 2.0246499 :EIG00516: 2.0284329 2.0358618 2.0368300 2.0369194 2.0473688 :EIG00521: 2.0562678 2.0567731 2.0573084 2.0643976 2.0669528 :EIG00526: 2.0696421 2.0722447 2.0724872 2.0787011 2.0805294 :EIG00531: 2.0815108 2.0828655 2.0861021 2.0863431 2.0873963 :EIG00536: 2.0898855 2.0968684 2.0970594 2.1090958 2.1144219 :EIG00541: 2.1200055 2.1288502 2.1349882 2.1373716 2.1386846 :EIG00546: 2.1392878 2.1412125 2.1451141 2.1463420 2.1516131 :EIG00551: 2.1528899 2.1536394 2.1566970 2.1593887 2.1616759 :EIG00556: 2.1620879 2.1634756 2.1689099 2.1693287 2.1698260 :EIG00561: 2.1715524 2.1746255 2.1816165 2.1833685 2.1934649 :EIG00566: 2.1983943 2.1984372 2.2169357 2.2197621 2.2214915 :EIG00571: 2.2308874 2.2412502 2.2482824 2.2494022 2.2892205 :EIG00576: 2.2933934 2.2985959 2.3011333 2.3028372 2.3079131 :EIG00581: 2.3123376 2.3141547 2.3165002 2.3198991 2.3238527 :EIG00586: 2.3263543 2.3443342 2.3468947 2.3549954 2.3583091 :EIG00591: 2.3590408 2.3599229 2.3632924 2.3635123 2.3643172 :EIG00596: 2.3725997 2.3759718 2.3763850 2.3798174 2.3881324 :EIG00601: 2.3906864 2.3953228 2.4036934 2.4049621 2.4084821 :EIG00606: 2.4089540 2.4094830 2.4109274 2.4114703 2.4194876 :EIG00611: 2.4261980 2.4264762 2.4359727 2.4364893 2.4398474 :EIG00616: 2.4401028 2.4420447 2.4424406 2.4483986 2.4507595 :EIG00621: 2.4528578 2.4571047 2.4607049 2.4618172 2.4647693 :EIG00626: 2.4661910 2.4693233 2.4700080 2.4863446 2.4915458 :EIG00631: 2.4936447 2.4950394 2.4980261 2.5009642 2.5184001 :EIG00636: 2.5229098 2.5264617 2.5272381 2.5304500 2.5336013 :EIG00641: 2.5360010 2.5429910 2.5447371 2.5454554 2.5499080 :EIG00646: 2.5526219 2.5588186 2.5594699 2.5612802 2.5630975 :EIG00651: 2.5679003 2.5696909 2.5802106 2.5836075 2.5863878 :EIG00656: 2.5909970 2.6051991 2.6055856 2.6061413 2.6140962 :EIG00661: 2.6185798 2.6249408 2.6377843 2.6386279 2.6473651 :EIG00666: 2.6544187 2.6556801 2.6564570 2.6586196 2.6628015 :EIG00671: 2.6745898 2.6751580 2.6752162 2.6824780 2.6853751 :EIG00676: 2.6869775 2.6875730 2.6889576 2.7176559 2.7228905 :EIG00681: 2.7252608 2.7257410 2.7315550 2.7344847 2.7356285 :EIG00686: 2.7509846 2.7553446 2.7572028 2.7595396 2.7627218 :EIG00691: 2.7661745 2.7662992 2.7665271 2.7671518 2.7686870 :EIG00696: 2.7721702 2.7774344 2.7777781 2.7914359 2.7950771 :EIG00701: 2.7967914 2.8019831 2.8071617 2.8104083 2.8157497 :EIG00706: 2.8168262 2.8196245 2.8301419 2.8309201 2.8313258 :EIG00711: 2.8339497 2.8374043 2.8401865 2.8419927 2.8434720 :EIG00716: 2.8442135 2.8481848 2.8489264 2.8502950 2.8575236 :EIG00721: 2.8603830 2.8618028 2.8703861 2.8789168 2.8874743 :EIG00726: 2.8953358 2.8986138 2.8998486 2.9091428 2.9095972 :EIG00731: 2.9170136 2.9173353 2.9177839 2.9202376 2.9244671 :EIG00736: 2.9247295 2.9279081 2.9350134 2.9439082 2.9506658 :EIG00741: 2.9519650 2.9531702 2.9534942 2.9593115 2.9643416 :EIG00746: 2.9724576 2.9772612 2.9793398 2.9902779 2.9951445 :EIG00751: 3.0067582 3.0223501 3.0271892 3.0284882 3.0306976 :EIG00756: 3.0342668 3.0356008 3.0375071 3.0450915 3.0481573 :EIG00761: 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3.4110538 3.4123795 3.4145782 :EIG00846: 3.4206255 3.4317852 3.4337227 3.4355436 3.4355482 :EIG00851: 3.4454687 3.4479070 3.4494514 3.4506850 3.4563125 :EIG00856: 3.4586565 3.4588092 3.4643691 3.4668006 3.4694331 :EIG00861: 3.4719256 3.4769488 3.4806989 3.4890133 3.4955774 :EIG00866: 3.4977115 3.5012404 3.5021755 3.5031439 3.5068759 :EIG00871: 3.5083554 3.5083610 3.5135931 3.5155439 3.5206932 :EIG00876: 3.5229663 3.5234525 3.5241394 3.5260860 3.5408065 :EIG00881: 3.5473241 3.5498251 3.5523253 3.5584338 3.5587765 :EIG00886: 3.5622719 3.5663652 3.5677975 3.5759871 3.5764809 :EIG00891: 3.5782918 3.5816026 3.5864988 3.5929419 3.5934224 :EIG00896: 3.6017894 3.6024585 3.6033555 3.6069994 3.6099824 :EIG00901: 3.6100516 3.6132283 3.6136647 3.6140215 3.6205049 :EIG00906: 3.6214264 3.6247299 3.6251357 3.6269917 3.6313738 :EIG00911: 3.6350295 3.6395435 3.6439448 3.6474160 3.6511734 :EIG00916: 3.6532345 3.6590305 3.6625997 3.6688422 3.6695233 :EIG00921: 3.6907353 3.6937124 3.6986278 3.7054973 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1.2095041 1.2105435 1.2105435 1.2122304 1.2122304 1.2132783 1.2132783 1.2179004 1.2179004 1.2197669 1.2197669 1.2203463 1.2203463 1.2284400 1.2284400 1.2284950 1.2284950 1.2287253 1.2287253 1.2329455 1.2329455 1.2336424 1.2336424 1.2345579 1.2345579 1.2363769 1.2363769 1.2370859 1.2370859 1.2402098 1.2402098 1.2483869 1.2483869 1.2503743 1.2503743 1.2536510 1.2536510 1.2840410 1.2840410 1.2844287 1.2844287 1.3132829 1.3132829 1.3198453 1.3198453 1.3201418 1.3201418 1.3251654 1.3251654 1.3274069 1.3274069 1.3283089 1.3283089 1.3316009 1.3316009 1.3369652 1.3369652 1.3645323 1.3645323 1.3669317 1.3669317 1.3710437 1.3710437 1.3759451 1.3759451 1.3788083 1.3788083 1.3790930 1.3790930 1.3793590 1.3793590 1.4054363 1.4054363 1.4063437 1.4063437 1.4292504 1.4292504 1.4638663 1.4638663 1.4641010 1.4641010 1.4765014 1.4765014 1.4767641 1.4767641 1.4774000 1.4774000 1.4775080 1.4775080 1.4868758 1.4868758 1.4886192 1.4886192 1.4982166 1.4982166 ******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.262604 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.054614.0457 1.0352 1.0352 1.0326 0.6819 1.2621 0.7045 1.2886 1.2888 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 -6.1658 5.8368 -3.0929 0.2559 -0.3337 14.0009 -3.6506 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: 0.1451 0.2060 0.1456 0.2366 4.7987 0.4448 0.0448 0.2754 QXX QXY QYY QZZ UP TO R :VZZ001: 0.05281 -0.00220 0.04578 -0.09859 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.262616 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.054614.0457 1.0352 1.0352 1.0326 0.6819 1.2621 0.7045 1.2887 1.2888 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 -6.1661 5.8368 -3.0929 0.2560 -0.3337 14.0009 -3.6507 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: 0.1452 0.2060 0.1456 0.2364 4.7987 0.4447 0.0448 0.2751 QXX QXY QYY QZZ UP TO R :VZZ002: 0.05335 0.00148 0.04395 -0.09729 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504414 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9135 -1.8997 5.2146 -0.5880 0.0116 -0.3701 0.0017 -0.4974 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: 0.0324 0.3195 0.1663 0.3214 0.1492 0.3064 0.0123 0.3066 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09517 -3.28607 3.11450 -6.20967 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504119 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9136 -1.8999 5.2147 -0.5883 0.0118 -0.3647 0.0017 -0.4960 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: 0.0325 0.3164 0.1661 0.3211 0.1485 0.3061 0.0124 0.3071 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09740 -3.25789 3.08769 -6.18509 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504364 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9135 -1.8997 5.2145 -0.5880 0.0115 -0.3707 0.0017 -0.4971 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: 0.0324 0.3188 0.1663 0.3215 0.1492 0.3063 0.0123 0.3067 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09726 3.28578 3.11380 -6.21106 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504167 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9136 -1.9000 5.2147 -0.5883 0.0118 -0.3642 0.0017 -0.4972 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: 0.0325 0.3168 0.1661 0.3213 0.1485 0.3062 0.0124 0.3069 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09979 3.25683 3.08614 -6.18593 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481455 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6871 0.1462 -0.1455 0.0027 -1.2029 0.0007 -1.6185 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: 0.0329 0.2408 3.6445 0.2873 0.0110 0.4069 0.0026 0.4186 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67648 -0.04937 -3.69266 7.36914 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481377 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1469 -0.1451 0.0027 -1.2066 0.0007 -1.6160 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: 0.0329 0.2358 3.6437 0.2837 0.0110 0.4062 0.0026 0.4183 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66322 -0.07828 -3.65636 7.31958 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481491 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1461 -0.1456 0.0027 -1.2035 0.0007 -1.6192 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: 0.0329 0.2403 3.6446 0.2872 0.0110 0.4066 0.0026 0.4185 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67561 0.07858 -3.69136 7.36697 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481425 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6874 0.1468 -0.1452 0.0027 -1.2062 0.0007 -1.6154 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: 0.0329 0.2364 3.6438 0.2840 0.0110 0.4065 0.0026 0.4185 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66057 0.05143 -3.65664 7.31721 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611751 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2310 -0.1587 0.0069 -1.5074 0.0017 -2.2908 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: 0.0350 0.2657 3.6649 0.2910 0.0293 0.4499 0.0075 0.4104 QXX QXY QYY QZZ UP TO R :VZZ011: 3.11041 8.34557 3.10972 -6.22013 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611751 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2314 -0.1584 0.0069 -1.5075 0.0017 -2.2911 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: 0.0350 0.2656 3.6644 0.2910 0.0293 0.4499 0.0075 0.4105 QXX QXY QYY QZZ UP TO R :VZZ012: 3.11069 8.34518 3.10997 -6.22066 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 599.999961 :SUM : SUM OF EIGENVALUES = -751.182297527 :XSUM : SUM OF EIGENVALUES = -751.719008673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3399994628 Phidc= 94.0273970092 Eimp-TrlogGimp= -43.0883662388 Tr(Sigma*G)/2-Phidc= -50.6873975465 = 17.5631715007 sum_i Sigma_oo(i)*n(i)/2= 43.5797118682 *n/2= 44.2739758561 :EORB -29.8036426562 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.054834194 0.000000000 0.000000000 16.054834194 :1S 001: 1S -5586.623364175 Ry :2S 001: 2S -975.815192788 Ry :2PP001: 2P* -934.595610398 Ry :2P 001: 2P -814.950979110 Ry :3S 001: 3S -227.534951953 Ry :3PP001: 3P* -209.097256316 Ry :3P 001: 3P -182.897847714 Ry :3DD001: 3D* -152.169565420 Ry :3D 001: 3D -146.508859890 Ry :4S 001: 4S -47.830514255 Ry :4PP001: 4P* -40.054320674 Ry :4P 001: 4P -33.857846083 Ry :4DD001: 4D* -21.126325756 Ry :4D 001: 4D -19.976174391 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.206740369 0.000000000 0.000000000 -16.206740369 :1S 002: 1S -5586.623413720 Ry :2S 002: 2S -975.815243357 Ry :2PP002: 2P* -934.595660742 Ry :2P 002: 2P -814.951029595 Ry :3S 002: 3S -227.535001370 Ry :3PP002: 3P* -209.097305994 Ry :3P 002: 3P -182.897896785 Ry :3DD002: 3D* -152.169615335 Ry :3D 002: 3D -146.508909678 Ry :4S 002: 4S -47.830547452 Ry :4PP002: 4P* -40.054353580 Ry :4P 002: 4P -33.857876446 Ry :4DD002: 4D* -21.126355447 Ry :4D 002: 4D -19.976203294 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.704726044 0.000000000 0.000000000 -61.704726044 :1S 003: 1S -1169.797896091 Ry :2S 003: 2S -157.408615793 Ry :2PP003: 2P* -143.146856246 Ry :2P 003: 2P -138.118848276 Ry :3S 003: 3S -23.407634287 Ry :3PP003: 3P* -18.228855946 Ry :3P 003: 3P -17.458098583 Ry :3DD003: 3D* -8.371255934 Ry :3D 003: 3D -8.236764072 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.457277636 0.000000000 0.000000000 -71.457277636 :1S 004: 1S -1169.798143652 Ry :2S 004: 2S -157.408880945 Ry :2PP004: 2P* -143.147119783 Ry :2P 004: 2P -138.119112134 Ry :3S 004: 3S -23.407903245 Ry :3PP004: 3P* -18.229125111 Ry :3P 004: 3P -17.458367989 Ry :3DD004: 3D* -8.371526648 Ry :3D 004: 3D -8.237034873 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.735252808 0.000000000 0.000000000 -61.735252808 :1S 005: 1S -1169.797921572 Ry :2S 005: 2S -157.408640800 Ry :2PP005: 2P* -143.146881347 Ry :2P 005: 2P -138.118873361 Ry :3S 005: 3S -23.407658738 Ry :3PP005: 3P* -18.228880417 Ry :3P 005: 3P -17.458123056 Ry :3DD005: 3D* -8.371280447 Ry :3D 005: 3D -8.236788585 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.718200827 0.000000000 0.000000000 -71.718200827 :1S 006: 1S -1169.798268552 Ry :2S 006: 2S -157.408999998 Ry :2PP006: 2P* -143.147239780 Ry :2P 006: 2P -138.119231969 Ry :3S 006: 3S -23.408012590 Ry :3PP006: 3P* -18.229234493 Ry :3P 006: 3P -17.458477072 Ry :3DD006: 3D* -8.371635826 Ry :3D 006: 3D -8.237143943 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.231143138 0.000000000 0.000000000 -274.231143138 :1S 007: 1S -36.558566968 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.455262868 0.000000000 0.000000000 -273.455262868 :1S 008: 1S -36.558754454 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.224083114 0.000000000 0.000000000 -274.224083114 :1S 009: 1S -36.558611982 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.440326285 0.000000000 0.000000000 -273.440326285 :1S 010: 1S -36.558808579 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.550416526 153.828185804 -153.828879151 -1.322468052 :1S 011: 1S -36.613648656 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.562542467 153.838172893 -153.835856973 1.343709439 :1S 012: 1S -36.613657566 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.005558 0.000000 5496468.684041 5504170.689599 :RTO002: 2 7702.031128 0.000000 5496468.699721 5504170.730849 :RTO003: 3 163.908690 0.000000 72195.827977 72359.736667 :RTO004: 4 163.931820 0.000000 72195.827037 72359.758857 :RTO005: 5 163.908477 0.000000 72195.827997 72359.736474 :RTO006: 6 163.932746 0.000000 72195.827620 72359.760366 :RTO007: 7 15.099842 0.000000 304.081848 319.181690 :RTO008: 8 15.100831 0.000000 304.081755 319.182586 :RTO009: 9 15.099864 0.000000 304.081856 319.181720 :RTO010: 10 15.100808 0.000000 304.081762 319.182571 :RTO011: 11 14.906681 0.000000 304.063096 318.969777 :RTO012: 12 14.906618 0.000000 304.063096 318.969714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3406624 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2625906 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2626023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042186 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039237 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041680 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039709 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814551 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4813770 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4814905 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814247 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6117505 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117514 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.99756 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3431014 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2627979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628014 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041798 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039717 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041812 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039101 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816394 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815873 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816336 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815783 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114876 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114844 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001512 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000428 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000415 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000116 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000701 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0002152 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0002432 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001657 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001778 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0003124 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0003171 :DIS : CHARGE DISTANCE ( 0.0003171 for atom 12 spin 1) 0.0001808 :BIG check (qbig,qrms,qtot) 0.106D-03 0.148D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.793980812543080E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89408 DISTAN 0.231D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.443D-02 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Bounds 0.595D-01 0.200D+00 0.602D+00 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 1.985 RED 0.617 PRED 0.107 NEXT 0.166 :INFO : DMIXM and Projections 0.595D-01 0.166D+00 :DIRP : |BROYD|= 0.663D-04 |PRATT|= 0.363D-03 ANGLE= 41.9 DEGREES :DIRB : |BROYD|= 0.156D-03 |PRATT|= 0.759D-03 ANGLE= 52.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3431324 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2627893 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2627931 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041784 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039763 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041788 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039127 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816382 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815875 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816350 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815807 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114893 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.58194175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.228 0.000 0.000 -4.228 partial forces :FOR002: 2.ATOM 4.399 0.000 0.000 4.399 partial forces :FOR003: 3.ATOM 4.544 0.000 0.000 -4.544 partial forces :FOR004: 4.ATOM 4.776 0.000 0.000 -4.776 partial forces :FOR005: 5.ATOM 4.513 0.000 0.000 -4.513 partial forces :FOR006: 6.ATOM 4.710 0.000 0.000 -4.710 partial forces :FOR007: 7.ATOM 90.223 0.000 0.000 90.223 partial forces :FOR008: 8.ATOM 89.429 0.000 0.000 89.429 partial forces :FOR009: 9.ATOM 90.212 0.000 0.000 90.212 partial forces :FOR010: 10.ATOM 89.378 0.000 0.000 89.378 partial forces :FOR011: 11.ATOM 78.807 -55.721 55.726 0.537 partial forces :FOR012: 12.ATOM 78.791 -55.716 55.708 -0.604 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.228 partial forces :FCA002: 2.ATOM 0.000 0.000 4.399 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.544 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.776 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.513 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.710 partial forces :FCA007: 7.ATOM 0.000 0.000 90.223 partial forces :FCA008: 8.ATOM 0.000 0.000 89.429 partial forces :FCA009: 9.ATOM 0.000 0.000 90.212 partial forces :FCA010: 10.ATOM 0.000 0.000 89.378 partial forces :FCA011: 11.ATOM -55.721 55.726 0.537 partial forces :FCA012: 12.ATOM -55.716 55.708 -0.604 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.228059904 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.399146864 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.543974618 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.776336305 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.512886294 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.709980496 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.222882098 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.429343841 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.212015031 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.378461085 partial forces :FGL011: 11.ATOM -55.721160853 55.726179539 0.536911148 partial forces :FGL012: 12.ATOM -55.715909645 55.708156224 -0.603733131 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE149:149. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83992E-01 :EFG001: EFG = -0.60641 *10**21 V / m**2 V20 TOT/SRF= -0.52517 -0.09882 V22 TOT/SRF= 0.00346 0.00003 V22M TOT/SRF= -0.00261 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30667 -0.00261 0.00000 0.30754 0.00000 0.00000 -0.00261 0.29975 0.00000 0.00000 0.29888 0.00000 0.00000 0.00000 -0.60641 0.00000 0.00000 -0.60641 MAIN DIRECTIONS OF THE EFG 1.0000 0.3346 0.0000 -0.3346 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.5 :ETA001: ASYMM. ETA = 0.01428 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83990E-01 :EFG002: EFG = -0.60443 *10**21 V / m**2 V20 TOT/SRF= -0.52346 -0.09882 V22 TOT/SRF= 0.00533 0.00002 V22M TOT/SRF= 0.00100 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30754 0.00100 0.00000 0.30764 0.00000 0.00000 0.00100 0.29689 0.00000 0.00000 0.29680 0.00000 0.00000 0.00000 -0.60443 0.00000 0.00000 -0.60443 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0926 0.0000 0.0926 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 5.3 :ETA002: ASYMM. ETA = 0.01793 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25189E+00 :EFG003: EFG = 6.42198 *10**21 V / m**2 V20 TOT/SRF= -5.39382 -0.03089 V22 TOT/SRF= -0.01027 -0.00007 V22M TOT/SRF= -3.30784 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10385 -3.30784 0.00000 -0.19374 0.00000 0.00000 -3.30784 3.12439 0.00000 0.00000 6.42198 0.00000 0.00000 0.00000 -6.22824 0.00000 0.00000 -6.22824 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9969 0.0000 0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93966 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25161E+00 :EFG004: EFG = 6.38145 *10**21 V / m**2 V20 TOT/SRF= -5.37495 -0.03090 V22 TOT/SRF= 0.00554 0.00008 V22M TOT/SRF= -3.27821 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10877 -3.27821 0.00000 6.38145 0.00000 0.00000 -3.27821 3.09769 0.00000 0.00000 -0.17499 0.00000 0.00000 0.00000 -6.20645 0.00000 0.00000 -6.20645 MAIN DIRECTIONS OF THE EFG 1.0000 0.9983 0.0000 -0.9983 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94516 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25187E+00 :EFG005: EFG = 6.42202 *10**21 V / m**2 V20 TOT/SRF= -5.39428 -0.03090 V22 TOT/SRF= -0.00863 -0.00007 V22M TOT/SRF= 3.30762 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10575 3.30762 0.00000 -0.19324 0.00000 0.00000 3.30762 3.12302 0.00000 0.00000 6.42202 0.00000 0.00000 0.00000 -6.22877 0.00000 0.00000 -6.22877 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.93982 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25156E+00 :EFG006: EFG = 6.38084 *10**21 V / m**2 V20 TOT/SRF= -5.37544 -0.03090 V22 TOT/SRF= 0.00733 0.00008 V22M TOT/SRF= 3.27732 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11084 3.27732 0.00000 6.38084 0.00000 0.00000 3.27732 3.09619 0.00000 0.00000 -0.17381 0.00000 0.00000 0.00000 -6.20703 0.00000 0.00000 -6.20703 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94552 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69545E+00 :EFG007: EFG = 8.06244 *10**21 V / m**2 V20 TOT/SRF= 6.98228 0.56488 V22 TOT/SRF= 0.00912 -0.00001 V22M TOT/SRF= -0.05019 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02210 -0.05019 0.00000 -3.98021 0.00000 0.00000 -0.05019 -4.04034 0.00000 0.00000 -4.08223 0.00000 0.00000 0.00000 8.06244 0.00000 0.00000 8.06244 MAIN DIRECTIONS OF THE EFG 1.0000 0.8346 0.0000 -0.8346 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 39.8 :ETA007: ASYMM. ETA = 0.01265 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69523E+00 :EFG008: EFG = 8.01428 *10**21 V / m**2 V20 TOT/SRF= 6.94057 0.56447 V22 TOT/SRF= -0.00445 0.00007 V22M TOT/SRF= -0.07947 -0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01159 -0.07947 0.00000 -4.08674 0.00000 0.00000 -0.07947 -4.00269 0.00000 0.00000 -3.92754 0.00000 0.00000 0.00000 8.01428 0.00000 0.00000 8.01428 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9455 0.0000 0.9455 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.4 :ETA008: ASYMM. ETA = 0.01986 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69542E+00 :EFG009: EFG = 8.06160 *10**21 V / m**2 V20 TOT/SRF= 6.98155 0.56486 V22 TOT/SRF= 0.00911 -0.00002 V22M TOT/SRF= 0.07962 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02169 0.07962 0.00000 -3.95066 0.00000 0.00000 0.07962 -4.03992 0.00000 0.00000 -4.11094 0.00000 0.00000 0.00000 8.06160 0.00000 0.00000 8.06160 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8921 0.0000 0.8921 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.7 :ETA009: ASYMM. ETA = 0.01988 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69519E+00 :EFG010: EFG = 8.01325 *10**21 V / m**2 V20 TOT/SRF= 6.93968 0.56445 V22 TOT/SRF= -0.00325 0.00010 V22M TOT/SRF= 0.05197 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00987 0.05197 0.00000 -4.05870 0.00000 0.00000 0.05197 -4.00338 0.00000 0.00000 -3.95455 0.00000 0.00000 0.00000 8.01325 0.00000 0.00000 8.01325 MAIN DIRECTIONS OF THE EFG 1.0000 0.9395 0.0000 -0.9395 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.2 :ETA010: ASYMM. ETA = 0.01300 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54901E+00 :EFG011: EFG = 12.85417 *10**21 V / m**2 V20 TOT/SRF= -5.99712 -0.55162 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39164 0.95596 V21 TOT/SRF= 0.05713 0.00069 V21M TOT/SRF= -0.11921 -0.00159 3.46277 9.39164 0.05713 12.85417 0.00000 0.00000 9.39164 3.46210 -0.11921 0.00000 -5.91382 0.00000 0.05713 -0.11921 -6.92488 0.00000 0.00000 -6.94035 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0856 1.0000 -0.9995 0.0888 -0.0031 0.1744 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07986 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54900E+00 :EFG012: EFG = 12.85390 *10**21 V / m**2 V20 TOT/SRF= -5.99753 -0.55161 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39113 0.95595 V21 TOT/SRF= -0.05900 -0.00071 V21M TOT/SRF= 0.11670 0.00157 3.46302 9.39113 -0.05900 12.85390 0.00000 0.00000 9.39113 3.46233 0.11670 0.00000 -5.91321 0.00000 -0.05900 0.11670 -6.92536 0.00000 0.00000 -6.94069 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0853 1.0000 -0.9995 -0.0882 0.0029 -0.1735 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07994 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.604280874 0.000000000 0.000000000 -20.604280874 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.733953704 0.000000000 0.000000000 20.733953704 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.081428439 0.000000000 0.000000000 57.081428439 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.606804683 0.000000000 0.000000000 66.606804683 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.110295422 0.000000000 0.000000000 57.110295422 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.874814874 0.000000000 0.000000000 66.874814874 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.463937061 0.000000000 0.000000000 364.463937061 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.891482880 0.000000000 0.000000000 362.891482880 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.450713454 0.000000000 0.000000000 364.450713454 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.834832909 0.000000000 0.000000000 362.834832909 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.373235927 -209.560422145 209.566509243 1.844626808 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.369427680 -209.565531043 209.555371896 -1.916238953 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230702E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230702E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230715E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230715E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505330E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505330E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501966E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501966E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505296E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505296E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501919E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501919E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467536E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467536E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491245E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491245E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467550E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467550E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491756E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491756E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347593E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347593E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347587E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347587E-02 :DEN : DENSITY INTEGRAL = -154649.72015486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65275 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05617 -1.05616 :VZERO:v0,v0c,v0x 0.18808 0.65275 -0.46468 v5,v5c,v5x 0.18808 0.65275 -0.46468 :VZERY:v0,v0c,v0x -1.99231 -1.05617 -0.93614 v5,v5c,v5x -1.99230 -1.05616 -0.93614 :VZERX:v0,v0c,v0x -0.09592 0.50961 -0.60553 v5,v5c,v5x -0.09592 0.50961 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 158 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 147 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 156 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 146 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 145 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 172 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 179 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 171 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 167 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 199 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 203 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 203 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2721503 -6.2721485 -6.2721468 -6.2721466 -6.2718404 :EIG00006: -6.2718404 -6.2718397 -6.2718397 -3.6589667 -3.6589643 :EIG00011: -3.6589629 -3.6589617 -3.6589549 -3.6589533 -3.6589409 :EIG00016: -3.6589306 -3.6589098 -3.6589061 -3.6588932 -3.6588896 :EIG00021: -3.6588857 -3.6588832 -3.6588736 -3.6588710 -3.6572357 :EIG00026: -3.6571879 -3.6571764 -3.6571532 -3.6571466 -3.6571441 :EIG00031: -3.6571422 -3.6571229 -3.6512106 -3.6512078 -3.6511875 :EIG00036: -3.6511828 -3.6511615 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-0.0247185 :EIG00191: -0.0246944 -0.0246808 0.0718793 0.0718810 0.0733977 :EIG00196: 0.0734120 0.1554248 0.1554376 0.1564379 0.1564858 :EIG00201: 0.1584208 0.1584608 0.1594471 0.1594548 0.1845445 :EIG00206: 0.1847796 0.1867231 0.1890608 0.1927568 0.1927581 :EIG00211: 0.1962686 0.1962694 0.2040560 0.2042715 0.2049086 :EIG00216: 0.2056486 0.2083047 0.2086616 0.2092356 0.2096734 :EIG00221: 0.2447813 0.2538447 0.2640971 0.2683736 0.2893594 :EIG00226: 0.2895033 0.2898448 0.2900305 0.2905624 0.2909553 :EIG00231: 0.2915955 0.2930069 0.3313807 0.3318940 0.3356408 :EIG00236: 0.3372423 0.3497299 0.3504248 0.3514646 0.3523598 :EIG00241: 0.3587025 0.3587318 0.3616394 0.3617995 0.3618071 :EIG00246: 0.3631210 0.3638091 0.3645038 0.3654300 0.3665954 :EIG00251: 0.3752800 0.3823496 0.3827658 0.3829533 0.3838518 :EIG00256: 0.3843289 0.3904323 0.3944081 0.3957084 0.3965802 :EIG00261: 0.3982953 0.3991650 0.4003500 0.4010969 0.4018947 :EIG00266: 0.4033562 0.4136324 0.4166229 0.4171243 0.4195728 :EIG00271: 0.4216627 0.4220075 0.4230001 0.4232501 0.4258841 :EIG00276: 0.4259480 0.4260144 0.4262550 0.4300218 0.4307120 :EIG00281: 0.4375799 0.4376201 0.4448315 0.4448515 0.5123197 :EIG00286: 0.5123949 0.5194675 0.5196248 0.5288616 0.5291539 :EIG00291: 0.5345531 0.5348012 0.5452406 0.5452433 0.5457565 :EIG00296: 0.5457874 0.6130200 0.6130822 0.6132505 0.6139563 :EIG00301: 0.6151993 0.6160898 0.6163634 0.6165997 0.6868937 :EIG00306: 0.6869016 0.6878038 0.6878301 0.7261388 0.7313705 :EIG00311: 0.7342314 0.7343780 0.7960596 0.8047445 0.8080927 :EIG00316: 0.8182129 0.8195314 0.8290690 0.8373951 0.8377130 :EIG00321: 0.8397970 0.8400900 0.8429047 0.8563824 0.8762465 :EIG00326: 0.8762842 0.8928059 0.8928785 0.9195010 0.9196124 :EIG00331: 0.9196975 0.9364281 0.9431442 0.9437138 0.9458469 :EIG00336: 0.9563489 0.9648376 0.9690728 0.9873338 0.9996800 :EIG00341: 0.9997591 0.9998298 1.0000767 1.0021928 1.0113529 :EIG00346: 1.0241277 1.0256659 1.0258860 1.0267491 1.0276648 :EIG00351: 1.0387136 1.0412269 1.0424863 1.0442097 1.0494741 :EIG00356: 1.0528538 1.0537178 1.0539741 1.0556586 1.0570956 :EIG00361: 1.0573028 1.0573451 1.0574137 1.0586505 1.0638899 :EIG00366: 1.0724460 1.0780620 1.0803872 1.0914862 1.0915766 :EIG00371: 1.1145372 1.1150348 1.1248434 1.1338456 1.1438215 :EIG00376: 1.1498855 1.1626106 1.1635638 1.1811689 1.1841614 :EIG00381: 1.1860277 1.1860581 1.1888425 1.1908489 1.1958543 :EIG00386: 1.1960745 1.2008325 1.2014837 1.2041034 1.2095083 :EIG00391: 1.2105166 1.2122457 1.2132840 1.2178491 1.2199249 :EIG00396: 1.2202150 1.2284235 1.2286760 1.2287535 1.2333825 :EIG00401: 1.2336046 1.2342027 1.2363659 1.2369468 1.2401939 :EIG00406: 1.2481804 1.2504410 1.2534274 1.2842935 1.2844391 :EIG00411: 1.3133052 1.3198274 1.3202415 1.3251477 1.3279148 :EIG00416: 1.3280728 1.3315899 1.3369130 1.3645962 1.3670290 :EIG00421: 1.3710398 1.3760308 1.3787817 1.3792408 1.3793290 :EIG00426: 1.4055744 1.4064652 1.4292647 1.4650512 1.4652964 :EIG00431: 1.4765381 1.4767920 1.4773376 1.4774346 1.4884007 :EIG00436: 1.4894277 1.4985704 1.5119556 1.5141800 1.5230044 :EIG00441: 1.5233361 1.5310725 1.5417918 1.5422755 1.5438401 :EIG00446: 1.5458327 1.5466636 1.5628261 1.5775802 1.5834969 :EIG00451: 1.5911569 1.5942281 1.6023111 1.6027421 1.6041247 :EIG00456: 1.6045690 1.6086685 1.6144908 1.6148343 1.6181743 :EIG00461: 1.6230824 1.6244670 1.6256837 1.6257900 1.6406825 :EIG00466: 1.6430907 1.6598771 1.6638195 1.6740927 1.6862044 :EIG00471: 1.6960090 1.6983863 1.7067898 1.7163009 1.7209813 :EIG00476: 1.7215599 1.7223349 1.7298142 1.7306483 1.7512940 :EIG00481: 1.7597870 1.7642767 1.7700296 1.8000487 1.8145243 :EIG00486: 1.8177607 1.8356483 1.8357390 1.8420168 1.8422345 :EIG00491: 1.8622671 1.8624558 1.8734182 1.8755052 1.8895635 :EIG00496: 1.9007450 1.9007883 1.9106125 1.9152690 1.9204245 :EIG00501: 1.9365801 1.9471867 1.9521686 1.9554535 1.9579450 :EIG00506: 1.9602857 1.9622733 1.9670188 1.9751604 1.9768659 :EIG00511: 1.9769655 2.0042237 2.0173652 2.0231520 2.0246499 :EIG00516: 2.0284328 2.0358620 2.0368301 2.0369199 2.0473694 :EIG00521: 2.0562676 2.0567729 2.0573090 2.0643980 2.0669533 :EIG00526: 2.0696427 2.0722449 2.0724872 2.0787017 2.0805296 :EIG00531: 2.0815113 2.0828661 2.0861020 2.0863435 2.0873967 :EIG00536: 2.0898858 2.0968686 2.0970602 2.1090963 2.1144225 :EIG00541: 2.1200050 2.1288500 2.1349874 2.1373719 2.1386849 :EIG00546: 2.1392881 2.1412127 2.1451143 2.1463419 2.1516133 :EIG00551: 2.1528903 2.1536390 2.1566976 2.1593891 2.1616752 :EIG00556: 2.1620884 2.1634760 2.1689102 2.1693290 2.1698267 :EIG00561: 2.1715528 2.1746257 2.1816167 2.1833687 2.1934654 :EIG00566: 2.1983944 2.1984373 2.2169361 2.2197624 2.2214917 :EIG00571: 2.2308869 2.2412508 2.2482829 2.2494027 2.2892213 :EIG00576: 2.2933935 2.2985962 2.3011337 2.3028376 2.3079131 :EIG00581: 2.3123380 2.3141551 2.3165006 2.3198992 2.3238529 :EIG00586: 2.3263547 2.3443344 2.3468948 2.3549957 2.3583099 :EIG00591: 2.3590414 2.3599233 2.3632927 2.3635129 2.3643176 :EIG00596: 2.3726002 2.3759720 2.3763857 2.3798179 2.3881329 :EIG00601: 2.3906871 2.3953229 2.4036937 2.4049625 2.4084823 :EIG00606: 2.4089545 2.4094833 2.4109277 2.4114710 2.4194882 :EIG00611: 2.4261981 2.4264768 2.4359730 2.4364895 2.4398478 :EIG00616: 2.4401034 2.4420449 2.4424408 2.4483990 2.4507596 :EIG00621: 2.4528581 2.4571048 2.4607050 2.4618175 2.4647694 :EIG00626: 2.4661915 2.4693235 2.4700086 2.4863450 2.4915463 :EIG00631: 2.4936449 2.4950395 2.4980262 2.5009642 2.5184002 :EIG00636: 2.5229103 2.5264615 2.5272382 2.5304503 2.5336018 :EIG00641: 2.5360015 2.5429915 2.5447376 2.5454559 2.5499086 :EIG00646: 2.5526224 2.5588191 2.5594702 2.5612806 2.5630982 :EIG00651: 2.5679010 2.5696911 2.5802111 2.5836081 2.5863883 :EIG00656: 2.5909976 2.6051997 2.6055861 2.6061417 2.6140968 :EIG00661: 2.6185805 2.6249406 2.6377846 2.6386285 2.6473651 :EIG00666: 2.6544190 2.6556803 2.6564570 2.6586195 2.6628022 :EIG00671: 2.6745901 2.6751582 2.6752162 2.6824784 2.6853754 :EIG00676: 2.6869780 2.6875730 2.6889576 2.7176558 2.7228899 :EIG00681: 2.7252606 2.7257407 2.7315550 2.7344846 2.7356284 :EIG00686: 2.7509848 2.7553446 2.7572030 2.7595396 2.7627226 :EIG00691: 2.7661751 2.7662989 2.7665277 2.7671517 2.7686865 :EIG00696: 2.7721697 2.7774340 2.7777780 2.7914354 2.7950767 :EIG00701: 2.7967915 2.8019829 2.8071615 2.8104080 2.8157494 :EIG00706: 2.8168253 2.8196237 2.8301419 2.8309199 2.8313253 :EIG00711: 2.8339497 2.8374041 2.8401861 2.8419921 2.8434718 :EIG00716: 2.8442135 2.8481847 2.8489253 2.8502947 2.8575226 :EIG00721: 2.8603833 2.8618021 2.8703860 2.8789169 2.8874747 :EIG00726: 2.8953358 2.8986135 2.8998486 2.9091422 2.9095969 :EIG00731: 2.9170124 2.9173343 2.9177838 2.9202374 2.9244671 :EIG00736: 2.9247292 2.9279075 2.9350137 2.9439077 2.9506655 :EIG00741: 2.9519655 2.9531699 2.9534940 2.9593107 2.9643408 :EIG00746: 2.9724577 2.9772607 2.9793398 2.9902775 2.9951440 :EIG00751: 3.0067580 3.0223494 3.0271896 3.0284876 3.0306964 :EIG00756: 3.0342666 3.0356008 3.0375071 3.0450910 3.0481570 :EIG00761: 3.0499891 3.0524405 3.0558270 3.0582882 3.0626397 :EIG00766: 3.0711254 3.0720784 3.0815907 3.0826255 3.0856287 :EIG00771: 3.0921685 3.0940170 3.0980900 3.1059631 3.1083050 :EIG00776: 3.1160264 3.1169594 3.1184980 3.1225256 3.1242058 :EIG00781: 3.1252472 3.1321156 3.1329094 3.1413640 3.1447616 :EIG00786: 3.1476668 3.1493806 3.1504119 3.1568379 3.1628350 :EIG00791: 3.1640027 3.1666652 3.1677668 3.1717213 3.1722953 :EIG00796: 3.1738714 3.1760612 3.1824759 3.1855969 3.1868096 :EIG00801: 3.1894965 3.1939761 3.1950922 3.2038461 3.2055324 :EIG00806: 3.2056303 3.2193478 3.2239129 3.2262833 3.2288206 :EIG00811: 3.2307633 3.2376421 3.2433953 3.2443327 3.2455863 :EIG00816: 3.2516429 3.2528591 3.2571418 3.2588855 3.2761152 :EIG00821: 3.2782942 3.2839773 3.2912892 3.2951014 3.2982818 :EIG00826: 3.3054025 3.3128643 3.3171003 3.3300451 3.3569174 :EIG00831: 3.3658697 3.3716534 3.3738747 3.3787677 3.3799067 :EIG00836: 3.3841239 3.3875354 3.3878705 3.3882318 3.3974279 :EIG00841: 3.4015914 3.4025089 3.4110532 3.4123786 3.4145778 :EIG00846: 3.4206256 3.4317850 3.4337225 3.4355431 3.4355483 :EIG00851: 3.4454680 3.4479068 3.4494512 3.4506848 3.4563122 :EIG00856: 3.4586568 3.4588090 3.4643691 3.4668003 3.4694330 :EIG00861: 3.4719256 3.4769486 3.4806990 3.4890133 3.4955777 :EIG00866: 3.4977115 3.5012404 3.5021754 3.5031440 3.5068761 :EIG00871: 3.5083555 3.5083611 3.5135928 3.5155441 3.5206934 :EIG00876: 3.5229663 3.5234525 3.5241399 3.5260858 3.5408067 :EIG00881: 3.5473241 3.5498251 3.5523253 3.5584341 3.5587764 :EIG00886: 3.5622718 3.5663651 3.5677976 3.5759872 3.5764807 :EIG00891: 3.5782918 3.5816026 3.5864987 3.5929418 3.5934224 :EIG00896: 3.6017892 3.6024581 3.6033550 3.6069992 3.6099824 :EIG00901: 3.6100513 3.6132283 3.6136646 3.6140212 3.6205048 :EIG00906: 3.6214265 3.6247296 3.6251352 3.6269921 3.6313739 :EIG00911: 3.6350298 3.6395435 3.6439447 3.6474162 3.6511736 :EIG00916: 3.6532350 3.6590306 3.6625999 3.6688426 3.6695239 :EIG00921: 3.6907351 3.6937124 3.6986273 3.7054974 3.7087779 :EIG00926: 3.7105937 3.7130599 3.7140058 3.7168859 3.7176531 :EIG00931: 3.7235019 3.7266336 3.7326471 3.7343049 3.7433035 :EIG00936: 3.7514230 3.7517751 3.7543185 3.7611254 3.7611960 :EIG00941: 3.7632635 3.7660839 3.7670781 3.7698217 3.7760115 :EIG00946: 3.7779235 3.7797038 3.7809209 3.7884191 3.7905482 :EIG00951: 3.7970382 3.7980860 3.8015836 3.8043179 3.8064030 :EIG00956: 3.8065129 3.8073022 3.8199729 3.8203149 3.8205066 :EIG00961: 3.8232110 3.8238227 3.8278049 3.8303955 3.8415403 :EIG00966: 3.8420864 3.8433486 3.8483916 3.8505738 3.8543089 :EIG00971: 3.8559586 3.8575034 3.8624283 3.8631357 3.8694581 :EIG00976: 3.8706798 3.8737539 3.8740934 3.8784332 3.8798041 :EIG00981: 3.8839765 3.8863357 3.8897683 3.8927577 3.8932148 :EIG00986: 3.8976592 3.9059220 3.9119266 3.9136940 3.9157480 :EIG00991: 3.9162192 3.9173435 3.9199803 3.9209665 3.9232241 :EIG00996: 3.9233183 3.9346295 3.9364557 3.9400117 3.9400264 :EIG01001: 3.9401419 3.9473043 3.9501373 3.9544295 3.9572299 :EIG01006: 3.9640655 3.9665561 3.9674836 3.9732143 3.9742377 :EIG01011: 3.9764900 3.9785385 3.9810989 3.9815187 3.9824486 :EIG01016: 3.9924667 3.9943787 3.9982540 3.9992122 4.0174592 :EIG01021: 4.0186842 4.0191984 4.0219569 4.0236050 4.0264628 :EIG01026: 4.0292846 4.0339615 4.0362999 4.0458413 4.0500757 :EIG01031: 4.0511388 4.0521188 4.0579213 4.0624245 4.0631371 :EIG01036: 4.0675031 4.0743377 4.0748428 4.0821543 4.0843758 :EIG01041: 4.0863822 4.0875193 4.0878490 4.0911738 4.0946104 :EIG01046: 4.1040419 4.1075214 4.1097300 4.1106080 4.1106276 :EIG01051: 4.1177726 4.1254365 4.1288145 4.1345819 4.1443102 :EIG01056: 4.1461976 4.1493572 4.1547742 4.1594031 4.1656080 :EIG01061: 4.1704453 4.1746584 4.1802737 4.1820810 4.1839723 :EIG01066: 4.1900050 4.1920420 4.1954142 4.1978324 4.1985987 :EIG01071: 4.2051271 4.2095274 4.2141729 4.2159630 4.2200843 :EIG01076: 4.2207092 4.2212431 4.2379859 4.2496280 4.2499592 :EIG01081: 4.2590077 4.2646637 4.2660312 4.2702528 4.2728458 :EIG01086: 4.2765040 4.2770991 4.2808875 4.2854936 4.2885039 :EIG01091: 4.2905898 4.2944758 4.2982030 4.2985007 4.3020966 :EIG01096: 4.3033776 4.3051482 4.3201856 4.3251398 4.3302277 :EIG01101: 4.3303985 4.3354198 4.3404730 4.3424995 4.3453833 :EIG01106: 4.3459920 4.3521595 4.3627004 4.3663575 4.3667512 :EIG01111: 4.3680898 4.3718788 4.3758099 4.3811969 4.3829550 :EIG01116: 4.3896489 4.3974132 4.3974386 4.4002501 4.4018850 :EIG01121: 4.4040489 4.4056830 4.4085231 4.4160218 4.4206941 :EIG01126: 4.4253255 4.4270012 4.4276174 4.4287359 4.4302165 :EIG01131: 4.4345219 4.4352339 4.4412756 4.4435383 4.4450833 :EIG01136: 4.4505968 4.4509645 4.4510055 4.4530662 4.4609519 :EIG01141: 4.4630914 4.4647554 4.4654019 4.4668333 4.4713951 :EIG01146: 4.4723356 4.4741282 4.4795166 4.4885394 4.4929607 :EIG01151: 4.4948011 4.4960120 4.5011762 4.5018142 4.5058045 :EIG01156: 4.5063218 4.5149857 4.5162748 4.5195817 4.5213435 :EIG01161: 4.5225176 4.5389667 4.5394176 4.5408315 4.5444904 :EIG01166: 4.5479131 4.5531350 4.5583709 4.5598178 4.5606908 :EIG01171: 4.5643181 4.5686570 4.5733963 4.5811417 4.5828293 :EIG01176: 4.5843655 4.5884978 4.5887660 4.5906946 4.5938918 :EIG01181: 4.5992642 4.6035774 4.6047516 4.6086453 4.6087112 :EIG01186: 4.6140798 4.6144396 4.6220108 4.6249463 4.6262021 :EIG01191: 4.6267863 4.6326482 4.6346272 4.6348437 4.6356885 :EIG01196: 4.6376802 4.6470477 4.6475038 4.6492092 4.6502655 :EIG01201: 4.6533347 4.6613407 4.6672259 4.6689827 4.6776062 :EIG01206: 4.6779880 4.6785149 4.6847975 4.6905284 4.6913282 :EIG01211: 4.6920553 4.7037090 4.7094602 4.7143864 4.7201513 :EIG01216: 4.7210715 4.7244335 4.7264997 4.7286623 4.7323754 :EIG01221: 4.7363488 4.7377119 4.7409826 4.7435921 4.7443251 :EIG01226: 4.7483821 4.7576798 4.7604659 4.7624671 4.7634478 :EIG01231: 4.7720952 4.7721150 4.7751488 4.7787823 4.7789522 :EIG01236: 4.7856675 4.7864869 4.7875694 4.7975541 4.7992138 :EIG01241: 4.8088512 4.8128505 4.8152497 4.8169138 4.8354847 :EIG01246: 4.8380079 4.8389680 4.8458282 4.8464455 4.8512935 :EIG01251: 4.8541982 4.8602661 4.8742475 4.8765780 4.8846748 :EIG01256: 4.8880081 4.8893743 4.8906678 4.8930098 4.8935110 :EIG01261: 4.8979761 4.8987098 4.8995161 4.9010394 4.9096679 :EIG01266: 4.9136450 4.9173252 4.9182195 4.9201328 4.9220818 :EIG01271: 4.9226807 4.9252926 4.9279500 4.9311689 4.9318034 :EIG01276: 4.9323818 4.9345264 4.9395934 4.9489887 4.9490991 :EIG01281: 4.9514863 4.9543941 4.9546374 4.9603438 4.9610015 :EIG01286: 4.9685970 4.9730522 4.9747665 4.9748771 4.9792922 :EIG01291: 4.9828965 4.9849178 4.9920918 4.9931346 4.9961867 :EIG01296: 4.9972610 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2721503 -6.2721503 -6.2721485 -6.2721485 -6.2721468 -6.2721468 -6.2721466 -6.2721466 -6.2718404 -6.2718404 -6.2718404 -6.2718404 -6.2718397 -6.2718397 -6.2718397 -6.2718397 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.263221 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.055214.0457 1.0352 1.0352 1.0326 0.6819 1.2621 0.7045 1.2890 1.2892 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: 2.0253 -6.1670 5.8362 -3.0932 0.2145 -0.3938 14.0008 -3.6507 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: 0.1455 0.2161 0.1461 0.2394 4.8408 0.4456 0.0449 0.2746 QXX QXY QYY QZZ UP TO R :VZZ001: 0.06792 -0.00235 0.06093 -0.12886 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.263230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.055214.0457 1.0352 1.0352 1.0326 0.6819 1.2621 0.7045 1.2890 1.2891 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: 2.0253 -6.1671 5.8362 -3.0932 0.2153 -0.3923 14.0008 -3.6507 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: 0.1456 0.2160 0.1461 0.2395 4.8400 0.4456 0.0449 0.2742 QXX QXY QYY QZZ UP TO R :VZZ002: 0.06847 0.00151 0.05910 -0.12757 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504449 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8997 5.2158 -0.5879 0.0117 -0.3669 0.0017 -0.4923 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: 0.0324 0.3196 0.1652 0.3178 0.1491 0.3053 0.0123 0.3030 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09531 -3.28572 3.11440 -6.20972 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504083 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9137 -1.8998 5.2161 -0.5881 0.0120 -0.3569 0.0017 -0.4871 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 0.3169 0.1647 0.3193 0.1483 0.3037 0.0123 0.3039 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09751 -3.25766 3.08806 -6.18556 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504345 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8997 5.2156 -0.5879 0.0117 -0.3677 0.0017 -0.4918 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: 0.0324 0.3195 0.1652 0.3181 0.1491 0.3050 0.0123 0.3034 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09736 3.28548 3.11370 -6.21106 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504084 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9137 -1.8999 5.2160 -0.5882 0.0120 -0.3567 0.0017 -0.4883 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 0.3169 0.1647 0.3198 0.1483 0.3040 0.0123 0.3037 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09986 3.25661 3.08644 -6.18630 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481425 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6871 0.1480 -0.1445 0.0027 -1.2001 0.0007 -1.6100 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: 0.0329 0.2453 3.6427 0.2828 0.0110 0.4019 0.0026 0.4136 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67652 -0.04930 -3.69279 7.36930 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481370 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6401 -0.6873 0.1571 -0.1372 0.0027 -1.1967 0.0007 -1.6028 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: 0.0328 0.2404 3.6335 0.2810 0.0110 0.4019 0.0026 0.4134 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66336 -0.07837 -3.65644 7.31981 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481453 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3125 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1475 -0.1449 0.0027 -1.1986 0.0007 -1.6081 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: 0.0329 0.2457 3.6432 0.2830 0.0110 0.4018 0.0026 0.4134 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67575 0.07866 -3.69159 7.36734 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481414 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6401 -0.6873 0.1562 -0.1379 0.0027 -1.1984 0.0007 -1.6044 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: 0.0328 0.2414 3.6344 0.2814 0.0110 0.4022 0.0026 0.4135 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66084 0.05135 -3.65684 7.31768 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611700 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6318 -0.7971 0.2390 -0.1540 0.0065 -1.5989 0.0016 -2.3493 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: 0.0354 0.2719 3.6568 0.2937 0.0297 0.4511 0.0076 0.4162 QXX QXY QYY QZZ UP TO R :VZZ011: 3.11030 8.34510 3.10962 -6.21993 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611713 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6318 -0.7971 0.2391 -0.1540 0.0065 -1.5990 0.0016 -2.3493 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: 0.0354 0.2713 3.6567 0.2933 0.0297 0.4511 0.0076 0.4163 QXX QXY QYY QZZ UP TO R :VZZ012: 3.11062 8.34474 3.10988 -6.22050 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.004945 :SUM : SUM OF EIGENVALUES = -751.182480998 :XSUM : SUM OF EIGENVALUES = -751.714865567 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3378669705 Phidc= 94.0158957311 Eimp-TrlogGimp= -43.0798576167 Tr(Sigma*G)/2-Phidc= -50.6780287606 = 17.5627547181 sum_i Sigma_oo(i)*n(i)/2= 43.577875596 *n/2= 44.2675098212 :EORB -29.7981339112 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.282136137 0.000000000 0.000000000 16.282136137 :1S 001: 1S -5586.623377518 Ry :2S 001: 2S -975.815205707 Ry :2PP001: 2P* -934.595623433 Ry :2P 001: 2P -814.950992072 Ry :3S 001: 3S -227.534963890 Ry :3PP001: 3P* -209.097268321 Ry :3P 001: 3P -182.897859624 Ry :3DD001: 3D* -152.169577502 Ry :3D 001: 3D -146.508871939 Ry :4S 001: 4S -47.830525256 Ry :4PP001: 4P* -40.054331671 Ry :4P 001: 4P -33.857856985 Ry :4DD001: 4D* -21.126336628 Ry :4D 001: 4D -19.976185229 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.315604658 0.000000000 0.000000000 -16.315604658 :1S 002: 1S -5586.623426479 Ry :2S 002: 2S -975.815256021 Ry :2PP002: 2P* -934.595673451 Ry :2P 002: 2P -814.951042277 Ry :3S 002: 3S -227.535013474 Ry :3PP002: 3P* -209.097318141 Ry :3P 002: 3P -182.897908864 Ry :3DD002: 3D* -152.169627537 Ry :3D 002: 3D -146.508921858 Ry :4S 002: 4S -47.830558496 Ry :4PP002: 4P* -40.054364610 Ry :4P 002: 4P -33.857887326 Ry :4DD002: 4D* -21.126366282 Ry :4D 002: 4D -19.976214079 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.643111133 0.000000000 0.000000000 -61.643111133 :1S 003: 1S -1169.797899443 Ry :2S 003: 2S -157.408619077 Ry :2PP003: 2P* -143.146859540 Ry :2P 003: 2P -138.118851568 Ry :3S 003: 3S -23.407637528 Ry :3PP003: 3P* -18.228859187 Ry :3P 003: 3P -17.458101822 Ry :3DD003: 3D* -8.371259168 Ry :3D 003: 3D -8.236767305 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.396579851 0.000000000 0.000000000 -71.396579851 :1S 004: 1S -1169.798139013 Ry :2S 004: 2S -157.408876662 Ry :2PP004: 2P* -143.147115440 Ry :2P 004: 2P -138.119107801 Ry :3S 004: 3S -23.407899492 Ry :3PP004: 3P* -18.229121354 Ry :3P 004: 3P -17.458364246 Ry :3DD004: 3D* -8.371522903 Ry :3D 004: 3D -8.237031133 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.650086836 0.000000000 0.000000000 -61.650086836 :1S 005: 1S -1169.797921873 Ry :2S 005: 2S -157.408640941 Ry :2PP005: 2P* -143.146881509 Ry :2P 005: 2P -138.118873520 Ry :3S 005: 3S -23.407658717 Ry :3PP005: 3P* -18.228880394 Ry :3P 005: 3P -17.458123027 Ry :3DD005: 3D* -8.371280409 Ry :3D 005: 3D -8.236788545 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.611651400 0.000000000 0.000000000 -71.611651400 :1S 006: 1S -1169.798259788 Ry :2S 006: 2S -157.408991733 Ry :2PP006: 2P* -143.147231423 Ry :2P 006: 2P -138.119223627 Ry :3S 006: 3S -23.408005422 Ry :3PP006: 3P* -18.229227316 Ry :3P 006: 3P -17.458469924 Ry :3DD006: 3D* -8.371628639 Ry :3D 006: 3D -8.237136767 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.232523690 0.000000000 0.000000000 -274.232523690 :1S 007: 1S -36.558572360 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.454962972 0.000000000 0.000000000 -273.454962972 :1S 008: 1S -36.558756404 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.225285104 0.000000000 0.000000000 -274.225285104 :1S 009: 1S -36.558607615 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.440494636 0.000000000 0.000000000 -273.440494636 :1S 010: 1S -36.558801978 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.557245383 153.832982365 -153.833816497 -1.313566589 :1S 011: 1S -36.613645947 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.568787479 153.842690875 -153.840273257 1.331943487 :1S 012: 1S -36.613658542 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.011248 0.000000 5496468.685489 5504170.696738 :RTO002: 2 7702.038236 0.000000 5496468.700988 5504170.739224 :RTO003: 3 163.908619 0.000000 72195.827981 72359.736600 :RTO004: 4 163.931781 0.000000 72195.827006 72359.758787 :RTO005: 5 163.908527 0.000000 72195.828010 72359.736537 :RTO006: 6 163.932805 0.000000 72195.827563 72359.760368 :RTO007: 7 15.099629 0.000000 304.081850 319.181479 :RTO008: 8 15.100888 0.000000 304.081755 319.182643 :RTO009: 9 15.099724 0.000000 304.081856 319.181580 :RTO010: 10 15.100966 0.000000 304.081761 319.182727 :RTO011: 11 14.906617 0.000000 304.063093 318.969710 :RTO012: 12 14.906635 0.000000 304.063096 318.969731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3418516 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2632071 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2632164 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042529 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038869 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041493 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038883 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814247 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4813699 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4814528 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814143 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6117001 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117135 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00221 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3431324 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2627893 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2627931 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041784 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039763 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041788 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039127 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816382 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815875 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816350 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815807 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114893 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003271 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003495 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000722 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000732 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000186 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000262 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0002463 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0002506 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0002092 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001932 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002475 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002696 :DIS : CHARGE DISTANCE ( 0.0003495 for atom 2 spin 1) 0.0002000 :BIG check (qbig,qrms,qtot) 0.117D-03 0.160D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.556464774267261E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89413 DISTAN 0.215D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.429D-02 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.197D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Bounds 0.620D-01 0.200D+00 0.604D+00 0.620D-01 :DIRM : MEMORY 8/8 RESCALE 1.971 RED 0.959 PRED 0.166 NEXT 0.166 :INFO : DMIXM and Projections 0.620D-01 0.166D+00 :DIRP : |BROYD|= 0.431D-03 |PRATT|= 0.350D-03 ANGLE= 41.5 DEGREES :DIRB : |BROYD|= 0.903D-03 |PRATT|= 0.758D-03 ANGLE= 40.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3424050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628628 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628671 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041833 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039828 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041768 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039136 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816323 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815870 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816340 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815840 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114975 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.57479955 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.322 0.000 0.000 -4.322 partial forces :FOR002: 2.ATOM 4.418 0.000 0.000 4.418 partial forces :FOR003: 3.ATOM 4.562 0.000 0.000 -4.562 partial forces :FOR004: 4.ATOM 4.790 0.000 0.000 -4.790 partial forces :FOR005: 5.ATOM 4.540 0.000 0.000 -4.540 partial forces :FOR006: 6.ATOM 4.737 0.000 0.000 -4.737 partial forces :FOR007: 7.ATOM 90.231 0.000 0.000 90.231 partial forces :FOR008: 8.ATOM 89.437 0.000 0.000 89.437 partial forces :FOR009: 9.ATOM 90.225 0.000 0.000 90.225 partial forces :FOR010: 10.ATOM 89.394 0.000 0.000 89.394 partial forces :FOR011: 11.ATOM 78.816 -55.727 55.733 0.531 partial forces :FOR012: 12.ATOM 78.801 -55.723 55.715 -0.584 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.322 partial forces :FCA002: 2.ATOM 0.000 0.000 4.418 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.562 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.790 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.540 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.737 partial forces :FCA007: 7.ATOM 0.000 0.000 90.231 partial forces :FCA008: 8.ATOM 0.000 0.000 89.437 partial forces :FCA009: 9.ATOM 0.000 0.000 90.225 partial forces :FCA010: 10.ATOM 0.000 0.000 89.394 partial forces :FCA011: 11.ATOM -55.727 55.733 0.531 partial forces :FCA012: 12.ATOM -55.723 55.715 -0.584 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.322144737 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.418349046 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.561682694 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.789775168 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.539791414 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.736836526 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.231413371 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.436519908 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.225428350 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.394338273 partial forces :FGL011: 11.ATOM -55.727439780 55.732692746 0.531060219 partial forces :FGL012: 12.ATOM -55.722840168 55.715098639 -0.584295466 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE150:150. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83957E-01 :EFG001: EFG = -0.59040 *10**21 V / m**2 V20 TOT/SRF= -0.51130 -0.09875 V22 TOT/SRF= 0.00344 0.00003 V22M TOT/SRF= -0.00256 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.29864 -0.00256 0.00000 0.29949 0.00000 0.00000 -0.00256 0.29175 0.00000 0.00000 0.29090 0.00000 0.00000 0.00000 -0.59040 0.00000 0.00000 -0.59040 MAIN DIRECTIONS OF THE EFG 1.0000 0.3313 0.0000 -0.3313 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.3 :ETA001: ASYMM. ETA = 0.01454 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83955E-01 :EFG002: EFG = -0.58851 *10**21 V / m**2 V20 TOT/SRF= -0.50967 -0.09875 V22 TOT/SRF= 0.00522 0.00002 V22M TOT/SRF= 0.00107 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.29948 0.00107 0.00000 0.29959 0.00000 0.00000 0.00107 0.28903 0.00000 0.00000 0.28893 0.00000 0.00000 0.00000 -0.58851 0.00000 0.00000 -0.58851 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1010 0.0000 0.1010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 5.8 :ETA002: ASYMM. ETA = 0.01812 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25188E+00 :EFG003: EFG = 6.42192 *10**21 V / m**2 V20 TOT/SRF= -5.39415 -0.03089 V22 TOT/SRF= -0.01018 -0.00007 V22M TOT/SRF= -3.30759 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10413 -3.30759 0.00000 -0.19329 0.00000 0.00000 -3.30759 3.12450 0.00000 0.00000 6.42192 0.00000 0.00000 0.00000 -6.22863 0.00000 0.00000 -6.22863 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9969 0.0000 0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93980 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25160E+00 :EFG004: EFG = 6.38151 *10**21 V / m**2 V20 TOT/SRF= -5.37515 -0.03091 V22 TOT/SRF= 0.00545 0.00007 V22M TOT/SRF= -3.27816 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10879 -3.27816 0.00000 6.38151 0.00000 0.00000 -3.27816 3.09790 0.00000 0.00000 -0.17482 0.00000 0.00000 0.00000 -6.20669 0.00000 0.00000 -6.20669 MAIN DIRECTIONS OF THE EFG 1.0000 0.9983 0.0000 -0.9983 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94521 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25186E+00 :EFG005: EFG = 6.42200 *10**21 V / m**2 V20 TOT/SRF= -5.39468 -0.03090 V22 TOT/SRF= -0.00858 -0.00007 V22M TOT/SRF= 3.30736 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10604 3.30736 0.00000 -0.19275 0.00000 0.00000 3.30736 3.12321 0.00000 0.00000 6.42200 0.00000 0.00000 0.00000 -6.22925 0.00000 0.00000 -6.22925 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.93997 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25155E+00 :EFG006: EFG = 6.38090 *10**21 V / m**2 V20 TOT/SRF= -5.37567 -0.03091 V22 TOT/SRF= 0.00727 0.00008 V22M TOT/SRF= 3.27724 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11091 3.27724 0.00000 6.38090 0.00000 0.00000 3.27724 3.09637 0.00000 0.00000 -0.17361 0.00000 0.00000 0.00000 -6.20728 0.00000 0.00000 -6.20728 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94558 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69543E+00 :EFG007: EFG = 8.06188 *10**21 V / m**2 V20 TOT/SRF= 6.98179 0.56486 V22 TOT/SRF= 0.00891 -0.00001 V22M TOT/SRF= -0.05012 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02202 -0.05012 0.00000 -3.98003 0.00000 0.00000 -0.05012 -4.03985 0.00000 0.00000 -4.08184 0.00000 0.00000 0.00000 8.06188 0.00000 0.00000 8.06188 MAIN DIRECTIONS OF THE EFG 1.0000 0.8378 0.0000 -0.8378 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.0 :ETA007: ASYMM. ETA = 0.01263 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69521E+00 :EFG008: EFG = 8.01352 *10**21 V / m**2 V20 TOT/SRF= 6.93991 0.56444 V22 TOT/SRF= -0.00426 0.00007 V22M TOT/SRF= -0.07938 -0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01102 -0.07938 0.00000 -4.08625 0.00000 0.00000 -0.07938 -4.00250 0.00000 0.00000 -3.92727 0.00000 0.00000 0.00000 8.01352 0.00000 0.00000 8.01352 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9478 0.0000 0.9478 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.5 :ETA008: ASYMM. ETA = 0.01984 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69540E+00 :EFG009: EFG = 8.06092 *10**21 V / m**2 V20 TOT/SRF= 6.98096 0.56484 V22 TOT/SRF= 0.00887 -0.00002 V22M TOT/SRF= 0.07955 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02159 0.07955 0.00000 -3.95042 0.00000 0.00000 0.07955 -4.03934 0.00000 0.00000 -4.11050 0.00000 0.00000 0.00000 8.06092 0.00000 0.00000 8.06092 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8946 0.0000 0.8946 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.8 :ETA009: ASYMM. ETA = 0.01986 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69518E+00 :EFG010: EFG = 8.01237 *10**21 V / m**2 V20 TOT/SRF= 6.93892 0.56443 V22 TOT/SRF= -0.00302 0.00010 V22M TOT/SRF= 0.05194 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00920 0.05194 0.00000 -4.05821 0.00000 0.00000 0.05194 -4.00317 0.00000 0.00000 -3.95416 0.00000 0.00000 0.00000 8.01237 0.00000 0.00000 8.01237 MAIN DIRECTIONS OF THE EFG 1.0000 0.9436 0.0000 -0.9436 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.3 :ETA010: ASYMM. ETA = 0.01299 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54903E+00 :EFG011: EFG = 12.85377 *10**21 V / m**2 V20 TOT/SRF= -5.99665 -0.55157 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39151 0.95592 V21 TOT/SRF= 0.05721 0.00069 V21M TOT/SRF= -0.11850 -0.00158 3.46250 9.39151 0.05721 12.85377 0.00000 0.00000 9.39151 3.46183 -0.11850 0.00000 -5.91407 0.00000 0.05721 -0.11850 -6.92433 0.00000 0.00000 -6.93970 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0854 1.0000 -0.9995 0.0885 -0.0031 0.1739 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07979 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54902E+00 :EFG012: EFG = 12.85352 *10**21 V / m**2 V20 TOT/SRF= -5.99707 -0.55157 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39103 0.95591 V21 TOT/SRF= -0.05910 -0.00071 V21M TOT/SRF= 0.11600 0.00156 3.46276 9.39103 -0.05910 12.85352 0.00000 0.00000 9.39103 3.46206 0.11600 0.00000 -5.91346 0.00000 -0.05910 0.11600 -6.92482 0.00000 0.00000 -6.94006 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0851 1.0000 -0.9995 -0.0880 0.0029 -0.1731 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07987 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 21.171787959 0.000000000 0.000000000 -21.171787959 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 21.124759647 0.000000000 0.000000000 21.124759647 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.154364920 0.000000000 0.000000000 57.154364920 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.688270302 0.000000000 0.000000000 66.688270302 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.171510322 0.000000000 0.000000000 57.171510322 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.893916477 0.000000000 0.000000000 66.893916477 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.404923888 0.000000000 0.000000000 364.404923888 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.819956597 0.000000000 0.000000000 362.819956597 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.390355095 0.000000000 0.000000000 364.390355095 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.773684120 0.000000000 0.000000000 362.773684120 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.396738547 -209.576946606 209.583613111 1.799774413 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.395916834 -209.584535253 209.574344476 -1.859095491 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230780E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230780E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230792E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230792E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505402E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505402E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502054E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502054E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505357E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505357E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502009E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502009E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467244E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467244E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491079E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491079E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467333E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467333E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491659E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491659E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347548E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347548E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347540E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347540E-02 :DEN : DENSITY INTEGRAL = -154649.76073767 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65273 0.65273 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05616 -1.05615 :VZERO:v0,v0c,v0x 0.18805 0.65273 -0.46467 v5,v5c,v5x 0.18805 0.65273 -0.46467 :VZERY:v0,v0c,v0x -1.99230 -1.05616 -0.93614 v5,v5c,v5x -1.99229 -1.05615 -0.93614 :VZERX:v0,v0c,v0x -0.09592 0.50961 -0.60553 v5,v5c,v5x -0.09592 0.50961 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 161 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1645 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 147 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6555 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 156 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1645 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 145 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6555 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 147 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 176 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 172 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 207 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 198 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 203 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2720839 -6.2720821 -6.2720804 -6.2720803 -6.2717741 :EIG00006: -6.2717740 -6.2717733 -6.2717733 -3.6588889 -3.6588863 :EIG00011: -3.6588847 -3.6588834 -3.6588768 -3.6588753 -3.6588631 :EIG00016: -3.6588527 -3.6588310 -3.6588268 -3.6588142 -3.6588108 :EIG00021: -3.6588068 -3.6588041 -3.6587948 -3.6587922 -3.6571640 :EIG00026: -3.6571166 -3.6571052 -3.6570821 -3.6570739 -3.6570712 :EIG00031: -3.6570698 -3.6570499 -3.6511362 -3.6511336 -3.6511136 :EIG00036: -3.6511086 -3.6510860 -3.6510817 -3.6510602 -3.6510584 :EIG00041: -3.6502229 -3.6502167 -3.6502054 -3.6502041 -3.6501980 :EIG00046: -3.6501964 -3.6501926 -3.6501841 -3.6501820 -3.6501676 :EIG00051: -3.6501574 -3.6501558 -3.6501482 -3.6501455 -3.6501422 :EIG00056: -3.6501404 -3.6409759 -3.6409728 -3.6409655 -3.6409610 :EIG00061: -3.6409350 -3.6409340 -3.6409313 -3.6409200 -3.1011857 :EIG00066: -3.1011799 -3.1011591 -3.1011562 -3.1011464 -3.1011410 :EIG00071: -3.1011397 -3.1011373 -3.0997471 -3.0997380 -3.0997233 :EIG00076: -3.0997216 -3.0997207 -3.0997138 -3.0997028 -3.0996891 :EIG00081: -3.0897334 -3.0897143 -3.0897098 -3.0897069 -3.0896467 :EIG00086: -3.0896467 -3.0896332 -3.0896332 -1.9094943 -1.9091926 :EIG00091: -1.9086816 -1.9082179 -1.9053371 -1.9048851 -1.9044725 :EIG00096: -1.9043902 -1.9043162 -1.9043002 -1.9041931 -1.9039683 :EIG00101: -1.9032103 -1.9032076 -1.9032048 -1.9032037 -0.8798930 :EIG00106: -0.8790456 -0.8778634 -0.8770423 -0.8159353 -0.8159335 :EIG00111: -0.8158455 -0.8158425 -0.7858375 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-0.0246811 :EIG00191: -0.0246568 -0.0246433 0.0719066 0.0719082 0.0734255 :EIG00196: 0.0734398 0.1554445 0.1554573 0.1564578 0.1565057 :EIG00201: 0.1584410 0.1584810 0.1594676 0.1594752 0.1845444 :EIG00206: 0.1847803 0.1867247 0.1890632 0.1927569 0.1927582 :EIG00211: 0.1962697 0.1962705 0.2040798 0.2042954 0.2049325 :EIG00216: 0.2056722 0.2083281 0.2086851 0.2092593 0.2096973 :EIG00221: 0.2447892 0.2538529 0.2641077 0.2683867 0.2893756 :EIG00226: 0.2895174 0.2898594 0.2900466 0.2905750 0.2909711 :EIG00231: 0.2916112 0.2930185 0.3313902 0.3319034 0.3356537 :EIG00236: 0.3372551 0.3497591 0.3504543 0.3514952 0.3523925 :EIG00241: 0.3586917 0.3587216 0.3616500 0.3617916 0.3618009 :EIG00246: 0.3631325 0.3638044 0.3645163 0.3654413 0.3666015 :EIG00251: 0.3752950 0.3823685 0.3827797 0.3829614 0.3838624 :EIG00256: 0.3843440 0.3904449 0.3944024 0.3957027 0.3965756 :EIG00261: 0.3982871 0.3991723 0.4003602 0.4011013 0.4019021 :EIG00266: 0.4033725 0.4136301 0.4166101 0.4171136 0.4195640 :EIG00271: 0.4216537 0.4220012 0.4229946 0.4232429 0.4258743 :EIG00276: 0.4259380 0.4260031 0.4262430 0.4300095 0.4306986 :EIG00281: 0.4375702 0.4376103 0.4448228 0.4448428 0.5123265 :EIG00286: 0.5124013 0.5194743 0.5196313 0.5288687 0.5291607 :EIG00291: 0.5345605 0.5348083 0.5452920 0.5452946 0.5458077 :EIG00296: 0.5458387 0.6130501 0.6131122 0.6132807 0.6139864 :EIG00301: 0.6152292 0.6161198 0.6163931 0.6166296 0.6869413 :EIG00306: 0.6869492 0.6878514 0.6878777 0.7261607 0.7313956 :EIG00311: 0.7342591 0.7344065 0.7960467 0.8047318 0.8080885 :EIG00316: 0.8182051 0.8195196 0.8290676 0.8374123 0.8377019 :EIG00321: 0.8398145 0.8401071 0.8429116 0.8563693 0.8762372 :EIG00326: 0.8762750 0.8927963 0.8928689 0.9194911 0.9196021 :EIG00331: 0.9196872 0.9364185 0.9431325 0.9437021 0.9458421 :EIG00336: 0.9563400 0.9648320 0.9690645 0.9873282 0.9996712 :EIG00341: 0.9997504 0.9998211 1.0000679 1.0021927 1.0113490 :EIG00346: 1.0241302 1.0257076 1.0259278 1.0267910 1.0277093 :EIG00351: 1.0387085 1.0412208 1.0424785 1.0442018 1.0494714 :EIG00356: 1.0528448 1.0537086 1.0539649 1.0556535 1.0570877 :EIG00361: 1.0572948 1.0573371 1.0574059 1.0586390 1.0638800 :EIG00366: 1.0724375 1.0780658 1.0803798 1.0914838 1.0915743 :EIG00371: 1.1145343 1.1150319 1.1248337 1.1338365 1.1438128 :EIG00376: 1.1498770 1.1626055 1.1635590 1.1811620 1.1841552 :EIG00381: 1.1860223 1.1860521 1.1888363 1.1908426 1.1958478 :EIG00386: 1.1960682 1.2008268 1.2014781 1.2040924 1.2094980 :EIG00391: 1.2105065 1.2122355 1.2132737 1.2178426 1.2199144 :EIG00396: 1.2202050 1.2284163 1.2286656 1.2287431 1.2333730 :EIG00401: 1.2335952 1.2341957 1.2363600 1.2369431 1.2401868 :EIG00406: 1.2481747 1.2504347 1.2534205 1.2842869 1.2844329 :EIG00411: 1.3133128 1.3198217 1.3202357 1.3251418 1.3279092 :EIG00416: 1.3280664 1.3315961 1.3369073 1.3645894 1.3670223 :EIG00421: 1.3710428 1.3760237 1.3787757 1.3792335 1.3793231 :EIG00426: 1.4055668 1.4064576 1.4292646 1.4650424 1.4652877 :EIG00431: 1.4765588 1.4768128 1.4773587 1.4774558 1.4883920 :EIG00436: 1.4894195 1.4985744 1.5119467 1.5141709 1.5229954 :EIG00441: 1.5233271 1.5310762 1.5417959 1.5422748 1.5438441 :EIG00446: 1.5458331 1.5466594 1.5628294 1.5775804 1.5834939 :EIG00451: 1.5911534 1.5942250 1.6023176 1.6027438 1.6041286 :EIG00456: 1.6045762 1.6086784 1.6145008 1.6148424 1.6181827 :EIG00461: 1.6230913 1.6244752 1.6256897 1.6257960 1.6406838 :EIG00466: 1.6430914 1.6598794 1.6638218 1.6740894 1.6862024 :EIG00471: 1.6960087 1.6983854 1.7067880 1.7162964 1.7209786 :EIG00476: 1.7215571 1.7223308 1.7298127 1.7306425 1.7512925 :EIG00481: 1.7597833 1.7642741 1.7700260 1.8000446 1.8145220 :EIG00486: 1.8177580 1.8356487 1.8357392 1.8420163 1.8422338 :EIG00491: 1.8622651 1.8624536 1.8734162 1.8755040 1.8895628 :EIG00496: 1.9007403 1.9007838 1.9106108 1.9152680 1.9204236 :EIG00501: 1.9365798 1.9471847 1.9521666 1.9554535 1.9579444 :EIG00506: 1.9602855 1.9622734 1.9670189 1.9751586 1.9768638 :EIG00511: 1.9769629 2.0042187 2.0173599 2.0231499 2.0246476 :EIG00516: 2.0284312 2.0358586 2.0368279 2.0369128 2.0473615 :EIG00521: 2.0562639 2.0567699 2.0573019 2.0643916 2.0669459 :EIG00526: 2.0696337 2.0722390 2.0724847 2.0786933 2.0805233 :EIG00531: 2.0815042 2.0828572 2.0860996 2.0863376 2.0873900 :EIG00536: 2.0898823 2.0968642 2.0970509 2.1090909 2.1144159 :EIG00541: 2.1200081 2.1288527 2.1349898 2.1373676 2.1386804 :EIG00546: 2.1392834 2.1412095 2.1451100 2.1463426 2.1516120 :EIG00551: 2.1528841 2.1536435 2.1566899 2.1593854 2.1616845 :EIG00556: 2.1620810 2.1634714 2.1689081 2.1693276 2.1698181 :EIG00561: 2.1715493 2.1746247 2.1816152 2.1833675 2.1934594 :EIG00566: 2.1983933 2.1984371 2.2169308 2.2197600 2.2214894 :EIG00571: 2.2308869 2.2412442 2.2482766 2.2493964 2.2892113 :EIG00576: 2.2933894 2.2985912 2.3011301 2.3028322 2.3079091 :EIG00581: 2.3123338 2.3141503 2.3164965 2.3198954 2.3238487 :EIG00586: 2.3263488 2.3443298 2.3468914 2.3549928 2.3583037 :EIG00591: 2.3590344 2.3599174 2.3632891 2.3635054 2.3643140 :EIG00596: 2.3725931 2.3759681 2.3763792 2.3798113 2.3881256 :EIG00601: 2.3906817 2.3953221 2.4036881 2.4049567 2.4084789 :EIG00606: 2.4089457 2.4094789 2.4109233 2.4114615 2.4194832 :EIG00611: 2.4261954 2.4264692 2.4359676 2.4364854 2.4398432 :EIG00616: 2.4400955 2.4420418 2.4424367 2.4483934 2.4507563 :EIG00621: 2.4528545 2.4571039 2.4607031 2.4618137 2.4647663 :EIG00626: 2.4661841 2.4693207 2.4700010 2.4863395 2.4915397 :EIG00631: 2.4936418 2.4950376 2.4980241 2.5009628 2.5183988 :EIG00636: 2.5229046 2.5264644 2.5272369 2.5304461 2.5335956 :EIG00641: 2.5359977 2.5429869 2.5447313 2.5454494 2.5499036 :EIG00646: 2.5526188 2.5588145 2.5594674 2.5612763 2.5630915 :EIG00651: 2.5678939 2.5696881 2.5802050 2.5836034 2.5863838 :EIG00656: 2.5909916 2.6051939 2.6055809 2.6061377 2.6140909 :EIG00661: 2.6185731 2.6249443 2.6377813 2.6386226 2.6473676 :EIG00666: 2.6544158 2.6556770 2.6564576 2.6586197 2.6627957 :EIG00671: 2.6745875 2.6751583 2.6752140 2.6824751 2.6853730 :EIG00676: 2.6869737 2.6875701 2.6889550 2.7176572 2.7228918 :EIG00681: 2.7252602 2.7257413 2.7315561 2.7344869 2.7356273 :EIG00686: 2.7509805 2.7553436 2.7572003 2.7595359 2.7627096 :EIG00691: 2.7661685 2.7663027 2.7665178 2.7671505 2.7686905 :EIG00696: 2.7721757 2.7774348 2.7777781 2.7914400 2.7950816 :EIG00701: 2.7967892 2.8019865 2.8071640 2.8104103 2.8157541 :EIG00706: 2.8168343 2.8196301 2.8301420 2.8309208 2.8313291 :EIG00711: 2.8339493 2.8374051 2.8401901 2.8419944 2.8434731 :EIG00716: 2.8442125 2.8481833 2.8489369 2.8502971 2.8575321 :EIG00721: 2.8603817 2.8618060 2.8703851 2.8789168 2.8874692 :EIG00726: 2.8953379 2.8986165 2.8998460 2.9091442 2.9095979 :EIG00731: 2.9170294 2.9173477 2.9177851 2.9202410 2.9244666 :EIG00736: 2.9247288 2.9279138 2.9350106 2.9439100 2.9506678 :EIG00741: 2.9519601 2.9531714 2.9534954 2.9593148 2.9643472 :EIG00746: 2.9724567 2.9772628 2.9793371 2.9902853 2.9951508 :EIG00751: 3.0067589 3.0223587 3.0271836 3.0284965 3.0307140 :EIG00756: 3.0342677 3.0355951 3.0375031 3.0450980 3.0481619 :EIG00761: 3.0499872 3.0524470 3.0558270 3.0582877 3.0626426 :EIG00766: 3.0711298 3.0720801 3.0815919 3.0826283 3.0856325 :EIG00771: 3.0921712 3.0940190 3.0980934 3.1059629 3.1083080 :EIG00776: 3.1160266 3.1169645 3.1185021 3.1225259 3.1242043 :EIG00781: 3.1252459 3.1321096 3.1329098 3.1413652 3.1447619 :EIG00786: 3.1476680 3.1493795 3.1504180 3.1568415 3.1628394 :EIG00791: 3.1640070 3.1666724 3.1677684 3.1717289 3.1722952 :EIG00796: 3.1738732 3.1760608 3.1824767 3.1856059 3.1868181 :EIG00801: 3.1894970 3.1939772 3.1950932 3.2038461 3.2055328 :EIG00806: 3.2056292 3.2193482 3.2239133 3.2262844 3.2288211 :EIG00811: 3.2307642 3.2376426 3.2433915 3.2443299 3.2455823 :EIG00816: 3.2516412 3.2528578 3.2571369 3.2588812 3.2761163 :EIG00821: 3.2782995 3.2839730 3.2912878 3.2951036 3.2982908 :EIG00826: 3.3054035 3.3128594 3.3171017 3.3300492 3.3569155 :EIG00831: 3.3658688 3.3716596 3.3738790 3.3787767 3.3799117 :EIG00836: 3.3841352 3.3875396 3.3878720 3.3882309 3.3974287 :EIG00841: 3.4015886 3.4025067 3.4110605 3.4123884 3.4145825 :EIG00846: 3.4206254 3.4317859 3.4337229 3.4355464 3.4355477 :EIG00851: 3.4454769 3.4479053 3.4494534 3.4506852 3.4563150 :EIG00856: 3.4586525 3.4588100 3.4643689 3.4668034 3.4694324 :EIG00861: 3.4719257 3.4769477 3.4806961 3.4890125 3.4955722 :EIG00866: 3.4977098 3.5012396 3.5021756 3.5031411 3.5068722 :EIG00871: 3.5083540 3.5083580 3.5135910 3.5155416 3.5206898 :EIG00876: 3.5229656 3.5234512 3.5241331 3.5260862 3.5408018 :EIG00881: 3.5473206 3.5498243 3.5523227 3.5584291 3.5587758 :EIG00886: 3.5622712 3.5663656 3.5677944 3.5759840 3.5764817 :EIG00891: 3.5782911 3.5816004 3.5864983 3.5929410 3.5934190 :EIG00896: 3.6017898 3.6024606 3.6033570 3.6070009 3.6099818 :EIG00901: 3.6100526 3.6132269 3.6136642 3.6140225 3.6205028 :EIG00906: 3.6214228 3.6247296 3.6251383 3.6269855 3.6313695 :EIG00911: 3.6350243 3.6395421 3.6439442 3.6474121 3.6511692 :EIG00916: 3.6532291 3.6590286 3.6625955 3.6688369 3.6695174 :EIG00921: 3.6907341 3.6937110 3.6986333 3.7054940 3.7087840 :EIG00926: 3.7105940 3.7130546 3.7140108 3.7168817 3.7176459 :EIG00931: 3.7235007 3.7266300 3.7326395 3.7343033 3.7432994 :EIG00936: 3.7514141 3.7517715 3.7543120 3.7611233 3.7611920 :EIG00941: 3.7632594 3.7660806 3.7670742 3.7698118 3.7760071 :EIG00946: 3.7779205 3.7796985 3.7809167 3.7884107 3.7905434 :EIG00951: 3.7970334 3.7980829 3.8015794 3.8043153 3.8063983 :EIG00956: 3.8065080 3.8072991 3.8199678 3.8203093 3.8205015 :EIG00961: 3.8232057 3.8238192 3.8277996 3.8303883 3.8415308 :EIG00966: 3.8420823 3.8433402 3.8483886 3.8505642 3.8543011 :EIG00971: 3.8559587 3.8574972 3.8624256 3.8631307 3.8694528 :EIG00976: 3.8706746 3.8737530 3.8740888 3.8784315 3.8798000 :EIG00981: 3.8839733 3.8863337 3.8897645 3.8927543 3.8932079 :EIG00986: 3.8976533 3.9059202 3.9119243 3.9136880 3.9157466 :EIG00991: 3.9162141 3.9173391 3.9199772 3.9209626 3.9232190 :EIG00996: 3.9233144 3.9346251 3.9364512 3.9400069 3.9400218 :EIG01001: 3.9401392 3.9473030 3.9501322 3.9544274 3.9572247 :EIG01006: 3.9640598 3.9665508 3.9674799 3.9732108 3.9742355 :EIG01011: 3.9764853 3.9785355 3.9810918 3.9815174 3.9824469 :EIG01016: 3.9924613 3.9943739 3.9982524 3.9992060 4.0174546 :EIG01021: 4.0186784 4.0191955 4.0219595 4.0236057 4.0264565 :EIG01026: 4.0292850 4.0339587 4.0362940 4.0458427 4.0500774 :EIG01031: 4.0511349 4.0521131 4.0579203 4.0624237 4.0631320 :EIG01036: 4.0675005 4.0743349 4.0748393 4.0821507 4.0843743 :EIG01041: 4.0863789 4.0875183 4.0878432 4.0911730 4.0946095 :EIG01046: 4.1040418 4.1075204 4.1097259 4.1106089 4.1106270 :EIG01051: 4.1177786 4.1254356 4.1288177 4.1345800 4.1443177 :EIG01056: 4.1461981 4.1493549 4.1547733 4.1594104 4.1656130 :EIG01061: 4.1704429 4.1746591 4.1802728 4.1820822 4.1839719 :EIG01066: 4.1900067 4.1920431 4.1954128 4.1978309 4.1986021 :EIG01071: 4.2051284 4.2095293 4.2141709 4.2159595 4.2200890 :EIG01076: 4.2207081 4.2212399 4.2379846 4.2496268 4.2499584 :EIG01081: 4.2590065 4.2646634 4.2660301 4.2702543 4.2728442 :EIG01086: 4.2765037 4.2771007 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4.8541981 4.8602647 4.8742475 4.8765731 4.8846729 :EIG01256: 4.8880094 4.8893730 4.8906648 4.8930090 4.8935088 :EIG01261: 4.8979752 4.8987071 4.8995156 4.9010345 4.9096677 :EIG01266: 4.9136398 4.9173235 4.9182155 4.9201286 4.9220816 :EIG01271: 4.9226745 4.9252919 4.9279426 4.9311652 4.9317994 :EIG01276: 4.9323833 4.9345284 4.9395884 4.9489823 4.9490945 :EIG01281: 4.9514797 4.9543942 4.9546350 4.9603395 4.9609932 :EIG01286: 4.9685944 4.9730520 4.9747618 4.9748764 4.9792885 :EIG01291: 4.9828943 4.9849130 4.9920898 4.9931307 4.9961858 :EIG01296: 4.9972601 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2720839 -6.2720839 -6.2720821 -6.2720821 -6.2720805 -6.2720805 -6.2720803 -6.2720803 -6.2717741 -6.2717741 -6.2717740 -6.2717740 -6.2717733 -6.2717733 -6.2717733 -6.2717733 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.262721 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.054714.0457 1.0351 1.0352 1.0326 0.6818 1.2621 0.7045 1.2887 1.2889 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: 2.0252 -6.1672 5.8366 -3.0929 0.1961 -0.4283 14.0009 -3.6506 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: 0.1456 0.2098 0.1458 0.2415 4.8586 0.4483 0.0448 0.2753 QXX QXY QYY QZZ UP TO R :VZZ001: 0.05383 -0.00250 0.04659 -0.10041 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.262728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.054814.0457 1.0351 1.0352 1.0326 0.6818 1.2621 0.7045 1.2887 1.2889 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: 2.0251 -6.1674 5.8365 -3.0930 0.1968 -0.4267 14.0009 -3.6506 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: 0.1457 0.2099 0.1458 0.2415 4.8579 0.4483 0.0448 0.2750 QXX QXY QYY QZZ UP TO R :VZZ002: 0.05442 0.00156 0.04483 -0.09926 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504339 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8997 5.2159 -0.5878 0.0119 -0.3598 0.0017 -0.4871 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: 0.0324 0.3205 0.1649 0.3178 0.1488 0.3027 0.0123 0.3024 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09594 -3.28561 3.11485 -6.21079 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504088 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9136 -1.8999 5.2162 -0.5881 0.0120 -0.3579 0.0017 -0.4870 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: 0.0325 0.3185 0.1646 0.3179 0.1483 0.3031 0.0123 0.3029 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09785 -3.25757 3.08861 -6.18646 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504406 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8997 5.2159 -0.5879 0.0119 -0.3604 0.0017 -0.4865 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: 0.0324 0.3202 0.1649 0.3178 0.1489 0.3026 0.0123 0.3024 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09786 3.28531 3.11404 -6.21190 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504091 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9137 -1.9000 5.2161 -0.5882 0.0120 -0.3578 0.0017 -0.4878 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: 0.0325 0.3190 0.1647 0.3180 0.1483 0.3034 0.0123 0.3028 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10016 3.25651 3.08691 -6.18708 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481513 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7908 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6402 -0.6870 0.1529 -0.1399 0.0027 -1.2107 0.0007 -1.6338 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: 0.0326 0.2338 3.6379 0.2806 0.0110 0.4038 0.0026 0.4165 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67588 -0.04940 -3.69224 7.36812 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481422 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3120 1.1955 0.0105 0.0010 0.0004 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: 1.6401 -0.6873 0.1484 -0.1440 0.0027 -1.2150 0.0007 -1.6294 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: 0.0327 0.2366 3.6422 0.2805 0.0110 0.4034 0.0026 0.4163 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66274 -0.07830 -3.65575 7.31849 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481495 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3123 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6402 -0.6871 0.1529 -0.1399 0.0027 -1.2088 0.0007 -1.6326 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: 0.0326 0.2341 3.6378 0.2804 0.0110 0.4037 0.0026 0.4163 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67517 0.07857 -3.69113 7.36631 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481459 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7907 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6401 -0.6873 0.1479 -0.1445 0.0027 -1.2169 0.0007 -1.6311 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: 0.0327 0.2374 3.6427 0.2808 0.0110 0.4035 0.0026 0.4163 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66031 0.05143 -3.65622 7.31654 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611654 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6318 -0.7970 0.2491 -0.1488 0.0064 -1.6159 0.0016 -2.3842 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: 0.0353 0.2686 3.6467 0.2933 0.0298 0.4545 0.0076 0.4175 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10793 8.34514 3.10726 -6.21519 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611683 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6319 -0.7970 0.2488 -0.1490 0.0064 -1.6160 0.0016 -2.3851 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: 0.0353 0.2678 3.6470 0.2931 0.0298 0.4546 0.0076 0.4176 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10828 8.34481 3.10754 -6.21582 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.001502 :SUM : SUM OF EIGENVALUES = -751.169630243 :XSUM : SUM OF EIGENVALUES = -751.701944318 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.340307574 Phidc= 94.0334471386 Eimp-TrlogGimp= -43.1013245664 Tr(Sigma*G)/2-Phidc= -50.6931395646 = 17.5631739614 sum_i Sigma_oo(i)*n(i)/2= 43.580234941 *n/2= 44.2768308387 :EORB -29.8070189009 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.692876132 0.000000000 0.000000000 16.692876132 :1S 001: 1S -5586.623288373 Ry :2S 001: 2S -975.815116886 Ry :2PP001: 2P* -934.595534403 Ry :2P 001: 2P -814.950903167 Ry :3S 001: 3S -227.534878078 Ry :3PP001: 3P* -209.097182278 Ry :3P 001: 3P -182.897773950 Ry :3DD001: 3D* -152.169491149 Ry :3D 001: 3D -146.508785706 Ry :4S 001: 4S -47.830445185 Ry :4PP001: 4P* -40.054251674 Ry :4P 001: 4P -33.857777786 Ry :4DD001: 4D* -21.126257659 Ry :4D 001: 4D -19.976106524 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.617335757 0.000000000 0.000000000 -16.617335757 :1S 002: 1S -5586.623340440 Ry :2S 002: 2S -975.815170797 Ry :2PP002: 2P* -934.595587913 Ry :2P 002: 2P -814.950956932 Ry :3S 002: 3S -227.534931711 Ry :3PP002: 3P* -209.097236135 Ry :3P 002: 3P -182.897827215 Ry :3DD002: 3D* -152.169545208 Ry :3D 002: 3D -146.508839654 Ry :4S 002: 4S -47.830481140 Ry :4PP002: 4P* -40.054287295 Ry :4P 002: 4P -33.857810558 Ry :4DD002: 4D* -21.126289673 Ry :4D 002: 4D -19.976137656 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.687848481 0.000000000 0.000000000 -61.687848481 :1S 003: 1S -1169.797906238 Ry :2S 003: 2S -157.408626542 Ry :2PP003: 2P* -143.146866888 Ry :2P 003: 2P -138.118858936 Ry :3S 003: 3S -23.407646229 Ry :3PP003: 3P* -18.228867879 Ry :3P 003: 3P -17.458110549 Ry :3DD003: 3D* -8.371267867 Ry :3D 003: 3D -8.236776016 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.441414371 0.000000000 0.000000000 -71.441414371 :1S 004: 1S -1169.798145712 Ry :2S 004: 2S -157.408883795 Ry :2PP004: 2P* -143.147122499 Ry :2P 004: 2P -138.119114872 Ry :3S 004: 3S -23.407907274 Ry :3PP004: 3P* -18.229129133 Ry :3P 004: 3P -17.458372042 Ry :3DD004: 3D* -8.371530693 Ry :3D 004: 3D -8.237038930 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.688867614 0.000000000 0.000000000 -61.688867614 :1S 005: 1S -1169.797936149 Ry :2S 005: 2S -157.408655157 Ry :2PP005: 2P* -143.146895725 Ry :2P 005: 2P -138.118887735 Ry :3S 005: 3S -23.407673026 Ry :3PP005: 3P* -18.228894697 Ry :3P 005: 3P -17.458137329 Ry :3DD005: 3D* -8.371294689 Ry :3D 005: 3D -8.236802824 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.607039309 0.000000000 0.000000000 -71.607039309 :1S 006: 1S -1169.798265580 Ry :2S 006: 2S -157.408998115 Ry :2PP006: 2P* -143.147237684 Ry :2P 006: 2P -138.119229909 Ry :3S 006: 3S -23.408013406 Ry :3PP006: 3P* -18.229235284 Ry :3P 006: 3P -17.458477932 Ry :3DD006: 3D* -8.371636575 Ry :3D 006: 3D -8.237144717 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.214168610 0.000000000 0.000000000 -274.214168610 :1S 007: 1S -36.558603164 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.431195405 0.000000000 0.000000000 -273.431195405 :1S 008: 1S -36.558775976 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.204786101 0.000000000 0.000000000 -274.204786101 :1S 009: 1S -36.558626212 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.416410557 0.000000000 0.000000000 -273.416410557 :1S 010: 1S -36.558811846 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.574382299 153.845060904 -153.846171916 -1.290137582 :1S 011: 1S -36.613614915 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.585239186 153.854531994 -153.851909610 1.307366051 :1S 012: 1S -36.613632224 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.015936 0.000000 5496468.678687 5504170.694623 :RTO002: 2 7702.008087 0.000000 5496468.695090 5504170.703177 :RTO003: 3 163.908482 0.000000 72195.827912 72359.736394 :RTO004: 4 163.931730 0.000000 72195.826969 72359.758699 :RTO005: 5 163.908733 0.000000 72195.828012 72359.736745 :RTO006: 6 163.932815 0.000000 72195.827484 72359.760299 :RTO007: 7 15.099835 0.000000 304.081860 319.181696 :RTO008: 8 15.100839 0.000000 304.081756 319.182595 :RTO009: 9 15.099624 0.000000 304.081860 319.181484 :RTO010: 10 15.101014 0.000000 304.081760 319.182774 :RTO011: 11 14.906501 0.000000 304.063083 318.969584 :RTO012: 12 14.906620 0.000000 304.063091 318.969711 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3418434 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2627076 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2627143 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041437 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038926 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042100 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038956 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815127 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814218 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4814955 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814590 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116540 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116833 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.99835 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3424050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628628 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628671 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041833 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039828 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041768 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039136 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816323 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815870 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816340 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815840 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114975 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001722 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000276 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000784 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000346 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000199 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001340 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001887 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001568 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001463 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001794 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002238 :DIS : CHARGE DISTANCE ( 0.0002238 for atom 12 spin 1) 0.0001362 :BIG check (qbig,qrms,qtot) 0.746D-04 0.107D-03 0.136D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.565317677424434E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89348 DISTAN 0.215D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.401D-02 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.198D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Bounds 0.653D-01 0.200D+00 0.552D+00 0.653D-01 :DIRM : MEMORY 8/8 RESCALE 1.976 RED 0.949 PRED 0.166 NEXT 0.181 :INFO : DMIXM and Projections 0.653D-01 0.181D+00 :DIRP : |BROYD|= 0.316D-03 |PRATT|= 0.370D-03 ANGLE= 44.5 DEGREES :DIRB : |BROYD|= 0.597D-03 |PRATT|= 0.759D-03 ANGLE= 47.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3421078 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628844 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041891 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039951 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041686 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039152 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816276 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815890 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816326 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815883 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115035 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114933 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.58500063 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.479 0.000 0.000 -4.479 partial forces :FOR002: 2.ATOM 4.507 0.000 0.000 4.507 partial forces :FOR003: 3.ATOM 4.533 0.000 0.000 -4.533 partial forces :FOR004: 4.ATOM 4.753 0.000 0.000 -4.753 partial forces :FOR005: 5.ATOM 4.517 0.000 0.000 -4.517 partial forces :FOR006: 6.ATOM 4.713 0.000 0.000 -4.713 partial forces :FOR007: 7.ATOM 90.191 0.000 0.000 90.191 partial forces :FOR008: 8.ATOM 89.389 0.000 0.000 89.389 partial forces :FOR009: 9.ATOM 90.186 0.000 0.000 90.186 partial forces :FOR010: 10.ATOM 89.357 0.000 0.000 89.357 partial forces :FOR011: 11.ATOM 78.822 -55.732 55.737 0.510 partial forces :FOR012: 12.ATOM 78.811 -55.730 55.722 -0.552 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.479 partial forces :FCA002: 2.ATOM 0.000 0.000 4.507 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.533 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.753 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.517 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.713 partial forces :FCA007: 7.ATOM 0.000 0.000 90.191 partial forces :FCA008: 8.ATOM 0.000 0.000 89.389 partial forces :FCA009: 9.ATOM 0.000 0.000 90.186 partial forces :FCA010: 10.ATOM 0.000 0.000 89.357 partial forces :FCA011: 11.ATOM -55.732 55.737 0.510 partial forces :FCA012: 12.ATOM -55.730 55.722 -0.552 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.478911827 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.507423890 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.533483561 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.753144069 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.517357292 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.713122832 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.190755278 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.388761192 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.185568994 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.357273563 partial forces :FGL011: 11.ATOM -55.731885702 55.737441195 0.509636831 partial forces :FGL012: 12.ATOM -55.730003259 55.722434866 -0.551729440 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE151:151. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83945E-01 :EFG001: EFG = -0.57590 *10**21 V / m**2 V20 TOT/SRF= -0.49875 -0.09869 V22 TOT/SRF= 0.00343 0.00003 V22M TOT/SRF= -0.00253 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.29138 -0.00253 0.00000 0.29222 0.00000 0.00000 -0.00253 0.28452 0.00000 0.00000 0.28369 0.00000 0.00000 0.00000 -0.57590 0.00000 0.00000 -0.57590 MAIN DIRECTIONS OF THE EFG 1.0000 0.3287 0.0000 -0.3287 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.2 :ETA001: ASYMM. ETA = 0.01481 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83943E-01 :EFG002: EFG = -0.57415 *10**21 V / m**2 V20 TOT/SRF= -0.49722 -0.09869 V22 TOT/SRF= 0.00511 0.00002 V22M TOT/SRF= 0.00115 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.29218 0.00115 0.00000 0.29231 0.00000 0.00000 0.00115 0.28196 0.00000 0.00000 0.28184 0.00000 0.00000 0.00000 -0.57415 0.00000 0.00000 -0.57415 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1113 0.0000 0.1113 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 6.4 :ETA002: ASYMM. ETA = 0.01824 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25188E+00 :EFG003: EFG = 6.42186 *10**21 V / m**2 V20 TOT/SRF= -5.39456 -0.03090 V22 TOT/SRF= -0.01007 -0.00007 V22M TOT/SRF= -3.30730 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10448 -3.30730 0.00000 -0.19276 0.00000 0.00000 -3.30730 3.12462 0.00000 0.00000 6.42186 0.00000 0.00000 0.00000 -6.22911 0.00000 0.00000 -6.22911 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9970 0.0000 0.9970 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93997 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25160E+00 :EFG004: EFG = 6.38162 *10**21 V / m**2 V20 TOT/SRF= -5.37543 -0.03091 V22 TOT/SRF= 0.00533 0.00007 V22M TOT/SRF= -3.27811 -0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10884 -3.27811 0.00000 6.38162 0.00000 0.00000 -3.27811 3.09817 0.00000 0.00000 -0.17461 0.00000 0.00000 0.00000 -6.20701 0.00000 0.00000 -6.20701 MAIN DIRECTIONS OF THE EFG 1.0000 0.9984 0.0000 -0.9984 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94528 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25185E+00 :EFG005: EFG = 6.42200 *10**21 V / m**2 V20 TOT/SRF= -5.39520 -0.03091 V22 TOT/SRF= -0.00851 -0.00007 V22M TOT/SRF= 3.30707 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10641 3.30707 0.00000 -0.19216 0.00000 0.00000 3.30707 3.12343 0.00000 0.00000 6.42200 0.00000 0.00000 0.00000 -6.22984 0.00000 0.00000 -6.22984 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94016 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25154E+00 :EFG006: EFG = 6.38100 *10**21 V / m**2 V20 TOT/SRF= -5.37597 -0.03092 V22 TOT/SRF= 0.00719 0.00008 V22M TOT/SRF= 3.27718 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11101 3.27718 0.00000 6.38100 0.00000 0.00000 3.27718 3.09663 0.00000 0.00000 -0.17336 0.00000 0.00000 0.00000 -6.20764 0.00000 0.00000 -6.20764 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94566 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69542E+00 :EFG007: EFG = 8.06123 *10**21 V / m**2 V20 TOT/SRF= 6.98123 0.56486 V22 TOT/SRF= 0.00869 -0.00002 V22M TOT/SRF= -0.05005 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02193 -0.05005 0.00000 -3.97981 0.00000 0.00000 -0.05005 -4.03930 0.00000 0.00000 -4.08142 0.00000 0.00000 0.00000 8.06123 0.00000 0.00000 8.06123 MAIN DIRECTIONS OF THE EFG 1.0000 0.8414 0.0000 -0.8414 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.1 :ETA007: ASYMM. ETA = 0.01260 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69521E+00 :EFG008: EFG = 8.01266 *10**21 V / m**2 V20 TOT/SRF= 6.93916 0.56443 V22 TOT/SRF= -0.00405 0.00007 V22M TOT/SRF= -0.07927 -0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01037 -0.07927 0.00000 -4.08570 0.00000 0.00000 -0.07927 -4.00228 0.00000 0.00000 -3.92696 0.00000 0.00000 0.00000 8.01266 0.00000 0.00000 8.01266 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9503 0.0000 0.9503 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.5 :ETA008: ASYMM. ETA = 0.01981 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69539E+00 :EFG009: EFG = 8.06012 *10**21 V / m**2 V20 TOT/SRF= 6.98027 0.56483 V22 TOT/SRF= 0.00861 -0.00002 V22M TOT/SRF= 0.07945 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02144 0.07945 0.00000 -3.95014 0.00000 0.00000 0.07945 -4.03867 0.00000 0.00000 -4.10998 0.00000 0.00000 0.00000 8.06012 0.00000 0.00000 8.06012 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8974 0.0000 0.8974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.9 :ETA009: ASYMM. ETA = 0.01983 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69517E+00 :EFG010: EFG = 8.01137 *10**21 V / m**2 V20 TOT/SRF= 6.93805 0.56441 V22 TOT/SRF= -0.00277 0.00011 V22M TOT/SRF= 0.05192 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00845 0.05192 0.00000 -4.05767 0.00000 0.00000 0.05192 -4.00292 0.00000 0.00000 -3.95369 0.00000 0.00000 0.00000 8.01137 0.00000 0.00000 8.01137 MAIN DIRECTIONS OF THE EFG 1.0000 0.9481 0.0000 -0.9481 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.5 :ETA010: ASYMM. ETA = 0.01298 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54904E+00 :EFG011: EFG = 12.85326 *10**21 V / m**2 V20 TOT/SRF= -5.99568 -0.55154 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39156 0.95591 V21 TOT/SRF= 0.05724 0.00068 V21M TOT/SRF= -0.11764 -0.00157 3.46194 9.39156 0.05724 12.85326 0.00000 0.00000 9.39156 3.46127 -0.11764 0.00000 -5.91479 0.00000 0.05724 -0.11764 -6.92322 0.00000 0.00000 -6.93847 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0852 1.0000 -0.9995 0.0882 -0.0031 0.1734 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07964 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54903E+00 :EFG012: EFG = 12.85304 *10**21 V / m**2 V20 TOT/SRF= -5.99613 -0.55154 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39110 0.95590 V21 TOT/SRF= -0.05913 -0.00071 V21M TOT/SRF= 0.11516 0.00155 3.46221 9.39110 -0.05913 12.85304 0.00000 0.00000 9.39110 3.46152 0.11516 0.00000 -5.91419 0.00000 -0.05913 0.11516 -6.92373 0.00000 0.00000 -6.93885 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0849 1.0000 -0.9995 -0.0877 0.0028 -0.1726 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07972 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 21.652832036 0.000000000 0.000000000 -21.652832036 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 21.625369659 0.000000000 0.000000000 21.625369659 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.039430726 0.000000000 0.000000000 57.039430726 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.572053739 0.000000000 0.000000000 66.572053739 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.098173875 0.000000000 0.000000000 57.098173875 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.765635120 0.000000000 0.000000000 66.765635120 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.402545146 0.000000000 0.000000000 364.402545146 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.807017947 0.000000000 0.000000000 362.807017947 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.375123478 0.000000000 0.000000000 364.375123478 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.761385165 0.000000000 0.000000000 362.761385165 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.444926541 -209.610999802 209.618257228 1.734782616 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.448321236 -209.621871523 209.611609724 -1.803111659 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230848E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230848E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230859E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230859E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505476E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505476E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502154E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502154E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505414E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505414E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502106E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502106E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466914E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466914E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490882E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490882E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467090E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467090E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491540E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491540E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347492E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347492E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347481E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347481E-02 :DEN : DENSITY INTEGRAL = -154649.77152944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65272 0.65272 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05616 -1.05614 :VZERO:v0,v0c,v0x 0.18805 0.65272 -0.46467 v5,v5c,v5x 0.18805 0.65272 -0.46467 :VZERY:v0,v0c,v0x -1.99230 -1.05616 -0.93614 v5,v5c,v5x -1.99228 -1.05614 -0.93614 :VZERX:v0,v0c,v0x -0.09592 0.50961 -0.60553 v5,v5c,v5x -0.09592 0.50961 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3083 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1645 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 146 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6555 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 151 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3083 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 160 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1645 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 151 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6555 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 144 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 172 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 169 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 207 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 207 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 205 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 201 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2720652 -6.2720634 -6.2720618 -6.2720616 -6.2717554 :EIG00006: -6.2717553 -6.2717546 -6.2717546 -3.6588692 -3.6588661 :EIG00011: -3.6588644 -3.6588628 -3.6588566 -3.6588553 -3.6588437 :EIG00016: -3.6588329 -3.6588086 -3.6588036 -3.6587919 -3.6587888 :EIG00021: -3.6587845 -3.6587812 -3.6587726 -3.6587701 -3.6571487 :EIG00026: -3.6571023 -3.6570913 -3.6570683 -3.6570559 -3.6570529 :EIG00031: -3.6570527 -3.6570314 -3.6511191 -3.6511171 -3.6510978 :EIG00036: -3.6510920 -3.6510663 -3.6510613 -3.6510410 -3.6510388 :EIG00041: -3.6502051 -3.6501982 -3.6501867 -3.6501856 -3.6501795 :EIG00046: -3.6501778 -3.6501746 -3.6501658 -3.6501609 -3.6501457 :EIG00051: -3.6501358 -3.6501342 -3.6501268 -3.6501242 -3.6501209 :EIG00056: -3.6501185 -3.6409572 -3.6409539 -3.6409473 -3.6409429 :EIG00061: -3.6409125 -3.6409112 -3.6409083 -3.6408980 -3.1011632 :EIG00066: -3.1011574 -3.1011366 -3.1011337 -3.1011240 -3.1011186 :EIG00071: -3.1011172 -3.1011148 -3.0997246 -3.0997155 -3.0997009 :EIG00076: -3.0996991 -3.0996982 -3.0996914 -3.0996803 -3.0996667 :EIG00081: -3.0897249 -3.0897058 -3.0897013 -3.0896983 -3.0896382 :EIG00086: -3.0896382 -3.0896247 -3.0896246 -1.9094976 -1.9091962 :EIG00091: -1.9086839 -1.9082205 -1.9053399 -1.9048876 -1.9044716 :EIG00096: -1.9043907 -1.9043201 -1.9043048 -1.9041998 -1.9039740 :EIG00101: -1.9032134 -1.9032107 -1.9032082 -1.9032072 -0.8798833 :EIG00106: -0.8790357 -0.8778533 -0.8770320 -0.8159244 -0.8159226 :EIG00111: -0.8158345 -0.8158315 -0.7858278 -0.7857957 -0.7857692 :EIG00116: -0.7856838 -0.7846617 -0.7846458 -0.7845578 -0.7845544 :EIG00121: -0.7255203 -0.7240019 -0.7192779 -0.7192661 -0.7191294 :EIG00126: -0.7178509 -0.7178500 -0.7109138 -0.7015875 -0.6987412 :EIG00131: -0.6987399 -0.6972082 -0.6972072 -0.6971882 -0.6955383 :EIG00136: -0.6949737 -0.6135632 -0.6135620 -0.6108079 -0.6107943 :EIG00141: -0.6059419 -0.6059172 -0.6003234 -0.6003124 -0.5956590 :EIG00146: -0.5956419 -0.5937061 -0.5936591 -0.5915052 -0.5914621 :EIG00151: -0.5900202 -0.5899615 -0.5873750 -0.5873547 -0.5852571 :EIG00156: -0.5851409 -0.5817691 -0.5813798 -0.5810777 -0.5791346 :EIG00161: -0.5756568 -0.5741411 -0.5717010 -0.5707916 -0.5707291 :EIG00166: -0.5704059 -0.5698804 -0.5688467 -0.5687253 -0.5680852 :EIG00171: -0.5678413 -0.5655723 -0.5649750 -0.5635772 -0.5634880 :EIG00176: -0.5622340 -0.5620956 -0.5618186 -0.5617907 -0.5610909 :EIG00181: -0.5489559 -0.5435935 -0.5433620 -0.5421141 -0.0298523 :EIG00186: -0.0298469 -0.0298255 -0.0298231 -0.0246680 -0.0246652 :EIG00191: -0.0246408 -0.0246272 0.0719195 0.0719211 0.0734388 :EIG00196: 0.0734531 0.1554507 0.1554634 0.1564640 0.1565120 :EIG00201: 0.1584474 0.1584874 0.1594741 0.1594817 0.1845413 :EIG00206: 0.1847773 0.1867219 0.1890606 0.1927536 0.1927549 :EIG00211: 0.1962668 0.1962676 0.2040916 0.2043075 0.2049446 :EIG00216: 0.2056841 0.2083399 0.2086970 0.2092713 0.2097094 :EIG00221: 0.2447922 0.2538559 0.2641111 0.2683907 0.2893779 :EIG00226: 0.2895200 0.2898621 0.2900489 0.2905775 0.2909734 :EIG00231: 0.2916134 0.2930212 0.3313942 0.3319074 0.3356595 :EIG00236: 0.3372609 0.3497721 0.3504674 0.3515086 0.3524068 :EIG00241: 0.3586858 0.3587160 0.3616561 0.3617873 0.3617975 :EIG00246: 0.3631387 0.3638021 0.3645230 0.3654477 0.3666049 :EIG00251: 0.3753033 0.3823787 0.3827851 0.3829637 0.3838661 :EIG00256: 0.3843498 0.3904525 0.3943999 0.3957002 0.3965731 :EIG00261: 0.3982831 0.3991749 0.4003645 0.4011029 0.4019067 :EIG00266: 0.4033797 0.4136292 0.4166034 0.4171080 0.4195595 :EIG00271: 0.4216491 0.4219980 0.4229916 0.4232392 0.4258696 :EIG00276: 0.4259329 0.4259969 0.4262366 0.4300030 0.4306916 :EIG00281: 0.4375651 0.4376052 0.4448181 0.4448382 0.5123258 :EIG00286: 0.5124005 0.5194737 0.5196305 0.5288680 0.5291599 :EIG00291: 0.5345598 0.5348075 0.5453123 0.5453150 0.5458280 :EIG00296: 0.5458590 0.6130588 0.6131207 0.6132894 0.6139951 :EIG00301: 0.6152376 0.6161283 0.6164014 0.6166378 0.6869592 :EIG00306: 0.6869670 0.6878692 0.6878956 0.7261655 0.7314014 :EIG00311: 0.7342659 0.7344138 0.7960416 0.8047269 0.8080865 :EIG00316: 0.8182019 0.8195150 0.8290657 0.8374146 0.8376975 :EIG00321: 0.8398170 0.8401095 0.8429116 0.8563644 0.8762339 :EIG00326: 0.8762716 0.8927928 0.8928654 0.9194869 0.9195981 :EIG00331: 0.9196833 0.9364147 0.9431278 0.9436974 0.9458396 :EIG00336: 0.9563365 0.9648293 0.9690612 0.9873259 0.9996674 :EIG00341: 0.9997465 0.9998172 1.0000640 1.0021932 1.0113480 :EIG00346: 1.0241322 1.0257242 1.0259444 1.0268077 1.0277270 :EIG00351: 1.0387071 1.0412190 1.0424759 1.0441993 1.0494711 :EIG00356: 1.0528416 1.0537054 1.0539618 1.0556522 1.0570845 :EIG00361: 1.0572917 1.0573339 1.0574029 1.0586342 1.0638760 :EIG00366: 1.0724342 1.0780682 1.0803770 1.0914835 1.0915741 :EIG00371: 1.1145338 1.1150316 1.1248298 1.1338329 1.1438094 :EIG00376: 1.1498737 1.1626041 1.1635577 1.1811598 1.1841534 :EIG00381: 1.1860175 1.1860540 1.1888346 1.1908408 1.1958462 :EIG00386: 1.1960668 1.2008254 1.2014769 1.2040883 1.2094942 :EIG00391: 1.2105028 1.2122319 1.2132699 1.2178402 1.2199106 :EIG00396: 1.2202013 1.2284136 1.2286620 1.2287395 1.2333697 :EIG00401: 1.2335919 1.2341936 1.2363576 1.2369413 1.2401845 :EIG00406: 1.2481729 1.2504327 1.2534184 1.2842845 1.2844307 :EIG00411: 1.3133157 1.3198199 1.3202338 1.3251399 1.3279073 :EIG00416: 1.3280641 1.3315988 1.3369054 1.3645873 1.3670201 :EIG00421: 1.3710446 1.3760213 1.3787741 1.3792310 1.3793215 :EIG00426: 1.4055640 1.4064548 1.4292654 1.4650385 1.4652837 :EIG00431: 1.4765671 1.4768212 1.4773672 1.4774643 1.4883880 :EIG00436: 1.4894159 1.4985765 1.5119426 1.5141669 1.5229913 :EIG00441: 1.5233230 1.5310778 1.5417980 1.5422740 1.5438458 :EIG00446: 1.5458326 1.5466578 1.5628299 1.5775798 1.5834925 :EIG00451: 1.5911524 1.5942239 1.6023212 1.6027454 1.6041311 :EIG00456: 1.6045799 1.6086826 1.6145050 1.6148460 1.6181861 :EIG00461: 1.6230948 1.6244784 1.6256921 1.6257984 1.6406848 :EIG00466: 1.6430922 1.6598807 1.6638233 1.6740887 1.6862023 :EIG00471: 1.6960095 1.6983859 1.7067875 1.7162950 1.7209783 :EIG00476: 1.7215567 1.7223295 1.7298123 1.7306405 1.7512913 :EIG00481: 1.7597818 1.7642737 1.7700246 1.8000442 1.8145207 :EIG00486: 1.8177567 1.8356483 1.8357387 1.8420155 1.8422331 :EIG00491: 1.8622638 1.8624523 1.8734148 1.8755028 1.8895631 :EIG00496: 1.9007383 1.9007817 1.9106099 1.9152675 1.9204232 :EIG00501: 1.9365793 1.9471832 1.9521653 1.9554530 1.9579436 :EIG00506: 1.9602847 1.9622729 1.9670186 1.9751570 1.9768621 :EIG00511: 1.9769609 2.0042166 2.0173576 2.0231486 2.0246463 :EIG00516: 2.0284300 2.0358570 2.0368270 2.0369096 2.0473581 :EIG00521: 2.0562613 2.0567678 2.0572989 2.0643887 2.0669425 :EIG00526: 2.0696297 2.0722359 2.0724832 2.0786894 2.0805201 :EIG00531: 2.0815009 2.0828532 2.0860978 2.0863350 2.0873870 :EIG00536: 2.0898810 2.0968619 2.0970470 2.1090888 2.1144132 :EIG00541: 2.1200090 2.1288538 2.1349896 2.1373657 2.1386783 :EIG00546: 2.1392812 2.1412080 2.1451080 2.1463431 2.1516116 :EIG00551: 2.1528812 2.1536455 2.1566866 2.1593844 2.1616886 :EIG00556: 2.1620777 2.1634696 2.1689078 2.1693277 2.1698144 :EIG00561: 2.1715482 2.1746250 2.1816150 2.1833673 2.1934571 :EIG00566: 2.1983929 2.1984374 2.2169287 2.2197592 2.2214886 :EIG00571: 2.2308859 2.2412417 2.2482740 2.2493938 2.2892071 :EIG00576: 2.2933870 2.2985888 2.3011286 2.3028299 2.3079068 :EIG00581: 2.3123321 2.3141484 2.3164949 2.3198934 2.3238466 :EIG00586: 2.3263460 2.3443274 2.3468896 2.3549917 2.3583019 :EIG00591: 2.3590316 2.3599151 2.3632878 2.3635022 2.3643128 :EIG00596: 2.3725901 2.3759664 2.3763769 2.3798086 2.3881226 :EIG00601: 2.3906800 2.3953219 2.4036855 2.4049542 2.4084774 :EIG00606: 2.4089418 2.4094770 2.4109214 2.4114574 2.4194817 :EIG00611: 2.4261939 2.4264659 2.4359650 2.4364833 2.4398415 :EIG00616: 2.4400921 2.4420405 2.4424349 2.4483909 2.4507547 :EIG00621: 2.4528530 2.4571036 2.4607023 2.4618121 2.4647648 :EIG00626: 2.4661811 2.4693195 2.4699977 2.4863372 2.4915369 :EIG00631: 2.4936402 2.4950367 2.4980231 2.5009620 2.5183982 :EIG00636: 2.5229024 2.5264656 2.5272364 2.5304443 2.5335931 :EIG00641: 2.5359967 2.5429855 2.5447288 2.5454469 2.5499020 :EIG00646: 2.5526177 2.5588128 2.5594666 2.5612748 2.5630894 :EIG00651: 2.5678916 2.5696869 2.5802027 2.5836020 2.5863822 :EIG00656: 2.5909895 2.6051918 2.6055788 2.6061364 2.6140887 :EIG00661: 2.6185704 2.6249466 2.6377802 2.6386206 2.6473693 :EIG00666: 2.6544147 2.6556758 2.6564584 2.6586199 2.6627933 :EIG00671: 2.6745867 2.6751590 2.6752132 2.6824741 2.6853726 :EIG00676: 2.6869725 2.6875683 2.6889534 2.7176581 2.7228917 :EIG00681: 2.7252596 2.7257413 2.7315571 2.7344884 2.7356265 :EIG00686: 2.7509784 2.7553431 2.7571993 2.7595335 2.7627037 :EIG00691: 2.7661656 2.7663044 2.7665136 2.7671494 2.7686920 :EIG00696: 2.7721784 2.7774346 2.7777782 2.7914416 2.7950838 :EIG00701: 2.7967882 2.8019885 2.8071653 2.8104112 2.8157563 :EIG00706: 2.8168377 2.8196322 2.8301419 2.8309212 2.8313303 :EIG00711: 2.8339491 2.8374053 2.8401915 2.8419943 2.8434737 :EIG00716: 2.8442121 2.8481823 2.8489412 2.8502980 2.8575355 :EIG00721: 2.8603814 2.8618069 2.8703846 2.8789169 2.8874669 :EIG00726: 2.8953394 2.8986178 2.8998447 2.9091443 2.9095980 :EIG00731: 2.9170369 2.9173538 2.9177858 2.9202429 2.9244666 :EIG00736: 2.9247281 2.9279166 2.9350093 2.9439104 2.9506689 :EIG00741: 2.9519580 2.9531716 2.9534958 2.9593155 2.9643493 :EIG00746: 2.9724565 2.9772631 2.9793356 2.9902891 2.9951540 :EIG00751: 3.0067592 3.0223629 3.0271810 3.0285007 3.0307221 :EIG00756: 3.0342682 3.0355916 3.0375008 3.0451015 3.0481644 :EIG00761: 3.0499846 3.0524500 3.0558266 3.0582874 3.0626441 :EIG00766: 3.0711317 3.0720805 3.0815926 3.0826293 3.0856341 :EIG00771: 3.0921722 3.0940193 3.0980931 3.1059628 3.1083090 :EIG00776: 3.1160260 3.1169663 3.1185037 3.1225258 3.1242039 :EIG00781: 3.1252455 3.1321068 3.1329103 3.1413657 3.1447622 :EIG00786: 3.1476688 3.1493790 3.1504205 3.1568431 3.1628405 :EIG00791: 3.1640081 3.1666747 3.1677689 3.1717313 3.1722951 :EIG00796: 3.1738736 3.1760603 3.1824770 3.1856090 3.1868211 :EIG00801: 3.1894966 3.1939775 3.1950936 3.2038459 3.2055324 :EIG00806: 3.2056284 3.2193485 3.2239137 3.2262845 3.2288214 :EIG00811: 3.2307647 3.2376426 3.2433899 3.2443289 3.2455807 :EIG00816: 3.2516402 3.2528573 3.2571348 3.2588794 3.2761170 :EIG00821: 3.2783017 3.2839710 3.2912871 3.2951048 3.2982953 :EIG00826: 3.3054044 3.3128569 3.3171027 3.3300501 3.3569147 :EIG00831: 3.3658686 3.3716623 3.3738809 3.3787804 3.3799134 :EIG00836: 3.3841396 3.3875413 3.3878730 3.3882303 3.3974293 :EIG00841: 3.4015873 3.4025055 3.4110637 3.4123927 3.4145846 :EIG00846: 3.4206256 3.4317860 3.4337227 3.4355456 3.4355493 :EIG00851: 3.4454806 3.4479039 3.4494544 3.4506850 3.4563161 :EIG00856: 3.4586506 3.4588102 3.4643689 3.4668047 3.4694318 :EIG00861: 3.4719258 3.4769467 3.4806946 3.4890120 3.4955697 :EIG00866: 3.4977090 3.5012392 3.5021757 3.5031397 3.5068705 :EIG00871: 3.5083529 3.5083567 3.5135892 3.5155407 3.5206881 :EIG00876: 3.5229652 3.5234504 3.5241302 3.5260860 3.5407997 :EIG00881: 3.5473187 3.5498238 3.5523212 3.5584270 3.5587752 :EIG00886: 3.5622705 3.5663658 3.5677927 3.5759823 3.5764818 :EIG00891: 3.5782907 3.5815993 3.5864979 3.5929404 3.5934169 :EIG00896: 3.6017897 3.6024612 3.6033572 3.6070014 3.6099813 :EIG00901: 3.6100528 3.6132263 3.6136637 3.6140228 3.6205015 :EIG00906: 3.6214209 3.6247291 3.6251391 3.6269827 3.6313673 :EIG00911: 3.6350217 3.6395413 3.6439437 3.6474103 3.6511671 :EIG00916: 3.6532267 3.6590277 3.6625935 3.6688343 3.6695149 :EIG00921: 3.6907333 3.6937101 3.6986358 3.7054923 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.266549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.058614.0457 1.0352 1.0352 1.0326 0.6819 1.2634 0.7047 1.2899 1.2901 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: 2.0255 -6.1662 5.8366 -3.0929 0.3088 -0.2807 14.0008 -3.6506 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 0.2233 0.1458 0.2396 4.7498 0.4412 0.0449 0.2775 QXX QXY QYY QZZ UP TO R :VZZ001: 0.04235 -0.00261 0.03500 -0.07735 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.266558 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.058614.0457 1.0352 1.0352 1.0326 0.6818 1.2634 0.7047 1.2899 1.2901 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: 2.0255 -6.1664 5.8366 -3.0929 0.3090 -0.2805 14.0008 -3.6506 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 0.2230 0.1457 0.2393 4.7496 0.4412 0.0449 0.2770 QXX QXY QYY QZZ UP TO R :VZZ002: 0.04292 0.00171 0.03324 -0.07617 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504469 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8999 5.2137 -0.5881 0.0111 -0.3832 0.0017 -0.4980 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 0.3186 0.1672 0.3222 0.1496 0.3053 0.0123 0.3041 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09601 -3.28547 3.11493 -6.21094 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504137 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9002 5.2138 -0.5883 0.0113 -0.3780 0.0017 -0.5005 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 0.3186 0.1670 0.3222 0.1490 0.3052 0.0124 0.3042 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09777 -3.25749 3.08849 -6.18626 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504471 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8999 5.2137 -0.5881 0.0111 -0.3840 0.0017 -0.4985 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 0.3183 0.1672 0.3221 0.1496 0.3051 0.0123 0.3041 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09799 3.28522 3.11423 -6.21222 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504157 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9002 5.2138 -0.5884 0.0113 -0.3784 0.0017 -0.5013 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 0.3190 0.1670 0.3222 0.1490 0.3053 0.0124 0.3040 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10011 3.25641 3.08682 -6.18693 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481552 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6400 -0.6871 0.1400 -0.1510 0.0028 -1.1793 0.0007 -1.5802 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: 0.0328 0.2402 3.6508 0.2867 0.0110 0.3992 0.0026 0.4111 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67530 -0.04939 -3.69190 7.36720 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481439 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3120 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1378 -0.1535 0.0027 -1.1816 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 :EPH008: 0.0329 0.2385 3.6529 0.2837 0.0110 0.3986 0.0026 0.4105 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66254 -0.07830 -3.65533 7.31787 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481535 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3123 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6400 -0.6872 0.1395 -0.1515 0.0028 -1.1789 0.0007 -1.5803 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: 0.0328 0.2394 3.6513 0.2862 0.0110 0.3989 0.0026 0.4108 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67444 0.07859 -3.69069 7.36513 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481453 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7907 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6874 0.1372 -0.1541 0.0027 -1.1823 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 :EPH010: 0.0329 0.2393 3.6535 0.2841 0.0110 0.3989 0.0026 0.4106 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66001 0.05142 -3.65569 7.31570 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611756 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6320 -0.7970 0.2190 -0.1658 0.0072 -1.4447 0.0017 -2.1896 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: 0.0352 0.2786 3.6768 0.2941 0.0290 0.4473 0.0075 0.4114 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10871 8.34399 3.10804 -6.21676 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611772 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6320 -0.7970 0.2191 -0.1657 0.0072 -1.4451 0.0017 -2.1901 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: 0.0352 0.2781 3.6768 0.2941 0.0290 0.4474 0.0075 0.4115 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10909 8.34370 3.10835 -6.21745 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.043124 :SUM : SUM OF EIGENVALUES = -751.147850145 :XSUM : SUM OF EIGENVALUES = -751.634356778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3398758835 Phidc= 94.0512259417 Eimp-TrlogGimp= -43.1885901247 Tr(Sigma*G)/2-Phidc= -50.7113500582 = 17.5629948027 sum_i Sigma_oo(i)*n(i)/2= 43.5790799411 *n/2= 44.2847504665 :EORB -29.8177264745 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 17.051332586 0.000000000 0.000000000 17.051332586 :1S 001: 1S -5586.623264758 Ry :2S 001: 2S -975.815092615 Ry :2PP001: 2P* -934.595510252 Ry :2P 001: 2P -814.950878936 Ry :3S 001: 3S -227.534853527 Ry :3PP001: 3P* -209.097157729 Ry :3P 001: 3P -182.897749432 Ry :3DD001: 3D* -152.169466581 Ry :3D 001: 3D -146.508761140 Ry :4S 001: 4S -47.830422311 Ry :4PP001: 4P* -40.054228840 Ry :4P 001: 4P -33.857755257 Ry :4DD001: 4D* -21.126235213 Ry :4D 001: 4D -19.976084173 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.983485310 0.000000000 0.000000000 -16.983485310 :1S 002: 1S -5586.623325105 Ry :2S 002: 2S -975.815155508 Ry :2PP002: 2P* -934.595572594 Ry :2P 002: 2P -814.950941631 Ry :3S 002: 3S -227.534916565 Ry :3PP002: 3P* -209.097221000 Ry :3P 002: 3P -182.897812040 Ry :3DD002: 3D* -152.169530064 Ry :3D 002: 3D -146.508824506 Ry :4S 002: 4S -47.830464537 Ry :4PP002: 4P* -40.054270666 Ry :4P 002: 4P -33.857793697 Ry :4DD002: 4D* -21.126272754 Ry :4D 002: 4D -19.976120667 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.593628921 0.000000000 0.000000000 -61.593628921 :1S 003: 1S -1169.797901024 Ry :2S 003: 2S -157.408622051 Ry :2PP003: 2P* -143.146862273 Ry :2P 003: 2P -138.118854342 Ry :3S 003: 3S -23.407643027 Ry :3PP003: 3P* -18.228864669 Ry :3P 003: 3P -17.458107375 Ry :3DD003: 3D* -8.371264668 Ry :3D 003: 3D -8.236772830 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.337621854 0.000000000 0.000000000 -71.337621854 :1S 004: 1S -1169.798133424 Ry :2S 004: 2S -157.408872401 Ry :2PP004: 2P* -143.147110956 Ry :2P 004: 2P -138.119103354 Ry :3S 004: 3S -23.407897207 Ry :3PP004: 3P* -18.229119058 Ry :3P 004: 3P -17.458362004 Ry :3DD004: 3D* -8.371520649 Ry :3D 004: 3D -8.237028900 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.627947650 0.000000000 0.000000000 -61.627947650 :1S 005: 1S -1169.797955405 Ry :2S 005: 2S -157.408673781 Ry :2PP005: 2P* -143.146914439 Ry :2P 005: 2P -138.118906434 Ry :3S 005: 3S -23.407690903 Ry :3PP005: 3P* -18.228912573 Ry :3P 005: 3P -17.458155179 Ry :3DD005: 3D* -8.371312519 Ry :3D 005: 3D -8.236820644 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.490409274 0.000000000 0.000000000 -71.490409274 :1S 006: 1S -1169.798265901 Ry :2S 006: 2S -157.408999107 Ry :2PP006: 2P* -143.147238541 Ry :2P 006: 2P -138.119230789 Ry :3S 006: 3S -23.408016186 Ry :3PP006: 3P* -18.229238047 Ry :3P 006: 3P -17.458480741 Ry :3DD006: 3D* -8.371639305 Ry :3D 006: 3D -8.237147463 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.209117109 0.000000000 0.000000000 -274.209117109 :1S 007: 1S -36.558620195 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.420899190 0.000000000 0.000000000 -273.420899190 :1S 008: 1S -36.558778539 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.194231819 0.000000000 0.000000000 -274.194231819 :1S 009: 1S -36.558642807 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.402782670 0.000000000 0.000000000 -273.402782670 :1S 010: 1S -36.558816292 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.599980580 153.863140678 -153.864550331 -1.259222170 :1S 011: 1S -36.613595463 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.610301123 153.872484822 -153.869620822 1.281154858 :1S 012: 1S -36.613618037 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.016983 0.000000 5496468.677449 5504170.694432 :RTO002: 2 7702.007713 0.000000 5496468.696385 5504170.704098 :RTO003: 3 163.908490 0.000000 72195.827840 72359.736329 :RTO004: 4 163.931528 0.000000 72195.826892 72359.758420 :RTO005: 5 163.908868 0.000000 72195.828065 72359.736932 :RTO006: 6 163.932739 0.000000 72195.827395 72359.760134 :RTO007: 7 15.099945 0.000000 304.081869 319.181814 :RTO008: 8 15.100965 0.000000 304.081754 319.182719 :RTO009: 9 15.099798 0.000000 304.081865 319.181662 :RTO010: 10 15.100898 0.000000 304.081758 319.182655 :RTO011: 11 14.906823 0.000000 304.063075 318.969899 :RTO012: 12 14.906714 0.000000 304.063088 318.969802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3512312 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2665349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2665439 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042736 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039415 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042752 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039611 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815521 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814390 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815351 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814529 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6117556 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.04149 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3421078 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628844 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041891 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039951 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041686 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039152 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816276 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815890 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816326 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815883 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115035 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114933 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027214 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027493 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000723 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000496 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000960 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000455 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000872 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001750 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001132 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001629 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002676 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0003019 :DIS : CHARGE DISTANCE ( 0.0027493 for atom 2 spin 1) 0.0005294 :BIG check (qbig,qrms,qtot) 0.916D-03 0.741D-03 0.529D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.694091859804137E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89317 DISTAN 0.507D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.129D-01 % :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.202D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Bounds 0.326D-01 0.200D+00 0.141D+01 0.326D-01 :DIRM : MEMORY 8/8 RESCALE 2.024 RED 3.036 PRED 0.181 NEXT 0.071 :INFO : DMIXM and Projections 0.326D-01 0.708D-01 :DIRP : |BROYD|= 0.356D-03 |PRATT|= 0.447D-03 ANGLE= 20.8 DEGREES :DIRB : |BROYD|= 0.697D-03 |PRATT|= 0.116D-02 ANGLE= 32.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3415257 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2629309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2629365 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042010 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040050 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041640 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039195 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816251 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815918 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816341 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815892 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115135 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114972 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.57789574 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.601 0.000 0.000 -4.601 partial forces :FOR002: 2.ATOM 4.642 0.000 0.000 4.642 partial forces :FOR003: 3.ATOM 4.554 0.000 0.000 -4.554 partial forces :FOR004: 4.ATOM 4.766 0.000 0.000 -4.766 partial forces :FOR005: 5.ATOM 4.530 0.000 0.000 -4.530 partial forces :FOR006: 6.ATOM 4.725 0.000 0.000 -4.725 partial forces :FOR007: 7.ATOM 90.193 0.000 0.000 90.193 partial forces :FOR008: 8.ATOM 89.386 0.000 0.000 89.386 partial forces :FOR009: 9.ATOM 90.181 0.000 0.000 90.181 partial forces :FOR010: 10.ATOM 89.359 0.000 0.000 89.359 partial forces :FOR011: 11.ATOM 78.845 -55.748 55.754 0.476 partial forces :FOR012: 12.ATOM 78.838 -55.749 55.742 -0.522 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.601 partial forces :FCA002: 2.ATOM 0.000 0.000 4.642 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.554 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.766 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.530 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.725 partial forces :FCA007: 7.ATOM 0.000 0.000 90.193 partial forces :FCA008: 8.ATOM 0.000 0.000 89.386 partial forces :FCA009: 9.ATOM 0.000 0.000 90.181 partial forces :FCA010: 10.ATOM 0.000 0.000 89.359 partial forces :FCA011: 11.ATOM -55.748 55.754 0.476 partial forces :FCA012: 12.ATOM -55.749 55.742 -0.522 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.601499450 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.641884349 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.554198195 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.765568115 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.529773775 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.724774154 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.193428037 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.386118757 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.180891659 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.358602495 partial forces :FGL011: 11.ATOM -55.747859124 55.753706897 0.475560446 partial forces :FGL012: 12.ATOM -55.749386701 55.741988902 -0.521956801 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE152:152. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83926E-01 :EFG001: EFG = -0.55978 *10**21 V / m**2 V20 TOT/SRF= -0.48479 -0.09862 V22 TOT/SRF= 0.00343 0.00003 V22M TOT/SRF= -0.00250 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28332 -0.00250 0.00000 0.28413 0.00000 0.00000 -0.00250 0.27646 0.00000 0.00000 0.27565 0.00000 0.00000 0.00000 -0.55978 0.00000 0.00000 -0.55978 MAIN DIRECTIONS OF THE EFG 1.0000 0.3255 0.0000 -0.3255 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.0 :ETA001: ASYMM. ETA = 0.01515 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83922E-01 :EFG002: EFG = -0.55806 *10**21 V / m**2 V20 TOT/SRF= -0.48329 -0.09862 V22 TOT/SRF= 0.00505 0.00002 V22M TOT/SRF= 0.00119 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28408 0.00119 0.00000 0.28422 0.00000 0.00000 0.00119 0.27398 0.00000 0.00000 0.27384 0.00000 0.00000 0.00000 -0.55806 0.00000 0.00000 -0.55806 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1159 0.0000 0.1159 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 6.6 :ETA002: ASYMM. ETA = 0.01860 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25188E+00 :EFG003: EFG = 6.42185 *10**21 V / m**2 V20 TOT/SRF= -5.39481 -0.03090 V22 TOT/SRF= -0.01003 -0.00007 V22M TOT/SRF= -3.30714 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10467 -3.30714 0.00000 -0.19247 0.00000 0.00000 -3.30714 3.12472 0.00000 0.00000 6.42185 0.00000 0.00000 0.00000 -6.22939 0.00000 0.00000 -6.22939 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9970 0.0000 0.9970 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94006 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25160E+00 :EFG004: EFG = 6.38169 *10**21 V / m**2 V20 TOT/SRF= -5.37559 -0.03092 V22 TOT/SRF= 0.00529 0.00007 V22M TOT/SRF= -3.27809 -0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10888 -3.27809 0.00000 6.38169 0.00000 0.00000 -3.27809 3.09831 0.00000 0.00000 -0.17450 0.00000 0.00000 0.00000 -6.20719 0.00000 0.00000 -6.20719 MAIN DIRECTIONS OF THE EFG 1.0000 0.9984 0.0000 -0.9984 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94531 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25183E+00 :EFG005: EFG = 6.42202 *10**21 V / m**2 V20 TOT/SRF= -5.39549 -0.03092 V22 TOT/SRF= -0.00848 -0.00007 V22M TOT/SRF= 3.30692 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10661 3.30692 0.00000 -0.19184 0.00000 0.00000 3.30692 3.12357 0.00000 0.00000 6.42202 0.00000 0.00000 0.00000 -6.23018 0.00000 0.00000 -6.23018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94026 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25153E+00 :EFG006: EFG = 6.38108 *10**21 V / m**2 V20 TOT/SRF= -5.37614 -0.03093 V22 TOT/SRF= 0.00716 0.00008 V22M TOT/SRF= 3.27715 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11108 3.27715 0.00000 6.38108 0.00000 0.00000 3.27715 3.09676 0.00000 0.00000 -0.17324 0.00000 0.00000 0.00000 -6.20783 0.00000 0.00000 -6.20783 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94570 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69541E+00 :EFG007: EFG = 8.06070 *10**21 V / m**2 V20 TOT/SRF= 6.98077 0.56485 V22 TOT/SRF= 0.00858 -0.00002 V22M TOT/SRF= -0.05004 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02177 -0.05004 0.00000 -3.97958 0.00000 0.00000 -0.05004 -4.03893 0.00000 0.00000 -4.08111 0.00000 0.00000 0.00000 8.06070 0.00000 0.00000 8.06070 MAIN DIRECTIONS OF THE EFG 1.0000 0.8431 0.0000 -0.8431 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.1 :ETA007: ASYMM. ETA = 0.01260 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69520E+00 :EFG008: EFG = 8.01206 *10**21 V / m**2 V20 TOT/SRF= 6.93865 0.56442 V22 TOT/SRF= -0.00395 0.00007 V22M TOT/SRF= -0.07921 -0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00998 -0.07921 0.00000 -4.08534 0.00000 0.00000 -0.07921 -4.00208 0.00000 0.00000 -3.92672 0.00000 0.00000 0.00000 8.01206 0.00000 0.00000 8.01206 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9514 0.0000 0.9514 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.6 :ETA008: ASYMM. ETA = 0.01980 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69537E+00 :EFG009: EFG = 8.05953 *10**21 V / m**2 V20 TOT/SRF= 6.97976 0.56482 V22 TOT/SRF= 0.00850 -0.00002 V22M TOT/SRF= 0.07940 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02127 0.07940 0.00000 -3.94991 0.00000 0.00000 0.07940 -4.03826 0.00000 0.00000 -4.10962 0.00000 0.00000 0.00000 8.05953 0.00000 0.00000 8.05953 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8987 0.0000 0.8987 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.9 :ETA009: ASYMM. ETA = 0.01982 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69515E+00 :EFG010: EFG = 8.01072 *10**21 V / m**2 V20 TOT/SRF= 6.93748 0.56440 V22 TOT/SRF= -0.00266 0.00010 V22M TOT/SRF= 0.05191 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00801 0.05191 0.00000 -4.05734 0.00000 0.00000 0.05191 -4.00270 0.00000 0.00000 -3.95338 0.00000 0.00000 0.00000 8.01072 0.00000 0.00000 8.01072 MAIN DIRECTIONS OF THE EFG 1.0000 0.9501 0.0000 -0.9501 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.5 :ETA010: ASYMM. ETA = 0.01298 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54905E+00 :EFG011: EFG = 12.85279 *10**21 V / m**2 V20 TOT/SRF= -5.99490 -0.55150 V22 TOT/SRF= 0.00033 -0.00000 V22M TOT/SRF= 9.39155 0.95589 V21 TOT/SRF= 0.05723 0.00068 V21M TOT/SRF= -0.11721 -0.00157 3.46149 9.39155 0.05723 12.85279 0.00000 0.00000 9.39155 3.46082 -0.11721 0.00000 -5.91529 0.00000 0.05723 -0.11721 -6.92231 0.00000 0.00000 -6.93751 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0851 1.0000 -0.9995 0.0881 -0.0030 0.1732 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07953 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54904E+00 :EFG012: EFG = 12.85258 *10**21 V / m**2 V20 TOT/SRF= -5.99534 -0.55150 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39109 0.95588 V21 TOT/SRF= -0.05913 -0.00071 V21M TOT/SRF= 0.11473 0.00155 3.46176 9.39109 -0.05913 12.85258 0.00000 0.00000 9.39109 3.46106 0.11473 0.00000 -5.91469 0.00000 -0.05913 0.11473 -6.92283 0.00000 0.00000 -6.93789 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0848 1.0000 -0.9995 -0.0876 0.0028 -0.1724 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07961 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 21.757267988 0.000000000 0.000000000 -21.757267988 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 21.947856872 0.000000000 0.000000000 21.947856872 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.037509160 0.000000000 0.000000000 57.037509160 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.566068424 0.000000000 0.000000000 66.566068424 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.175325271 0.000000000 0.000000000 57.175325271 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.807190406 0.000000000 0.000000000 66.807190406 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.391981581 0.000000000 0.000000000 364.391981581 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.790145458 0.000000000 0.000000000 362.790145458 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.344217817 0.000000000 0.000000000 364.344217817 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.735698315 0.000000000 0.000000000 362.735698315 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.478974796 -209.634195270 209.643581937 1.689740251 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.487156967 -209.650336337 209.638216157 -1.785790176 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230894E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230894E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230906E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230906E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505517E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505517E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502206E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502206E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505440E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505440E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502155E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502155E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466736E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466736E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490763E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490763E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466947E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466947E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491449E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491449E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347461E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347461E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347446E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347446E-02 :DEN : DENSITY INTEGRAL = -154649.79454387 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65271 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05615 -1.05614 :VZERO:v0,v0c,v0x 0.18804 0.65271 -0.46467 v5,v5c,v5x 0.18804 0.65271 -0.46467 :VZERY:v0,v0c,v0x -1.99229 -1.05615 -0.93614 v5,v5c,v5x -1.99227 -1.05614 -0.93614 :VZERX:v0,v0c,v0x -0.09592 0.50960 -0.60552 v5,v5c,v5x -0.09592 0.50960 -0.60552 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3083 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1645 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 146 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6555 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3083 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 164 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1645 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6555 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 143 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 171 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 208 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 200 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 204 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2720267 -6.2720249 -6.2720233 -6.2720231 -6.2717168 :EIG00006: -6.2717168 -6.2717161 -6.2717160 -3.6588273 -3.6588235 :EIG00011: -3.6588214 -3.6588194 -3.6588138 -3.6588129 -3.6588022 :EIG00016: -3.6587908 -3.6587618 -3.6587554 -3.6587450 -3.6587424 :EIG00021: -3.6587378 -3.6587335 -3.6587261 -3.6587236 -3.6571127 :EIG00026: -3.6570679 -3.6570575 -3.6570346 -3.6570152 -3.6570137 :EIG00031: -3.6570115 -3.6569900 -3.6510804 -3.6510793 -3.6510610 :EIG00036: -3.6510541 -3.6510228 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-0.7857826 -0.7857545 :EIG00116: -0.7856697 -0.7846481 -0.7846323 -0.7845435 -0.7845401 :EIG00121: -0.7255312 -0.7240128 -0.7192885 -0.7192768 -0.7191403 :EIG00126: -0.7178612 -0.7178602 -0.7109244 -0.7015978 -0.6987523 :EIG00131: -0.6987511 -0.6972189 -0.6972178 -0.6971993 -0.6955490 :EIG00136: -0.6949845 -0.6135695 -0.6135683 -0.6108141 -0.6108005 :EIG00141: -0.6059478 -0.6059232 -0.6003297 -0.6003180 -0.5956656 :EIG00146: -0.5956474 -0.5937130 -0.5936646 -0.5915164 -0.5914630 :EIG00151: -0.5900265 -0.5899676 -0.5873841 -0.5873576 -0.5852635 :EIG00156: -0.5851464 -0.5817752 -0.5813856 -0.5810837 -0.5791407 :EIG00161: -0.5756621 -0.5741469 -0.5717058 -0.5707968 -0.5707326 :EIG00166: -0.5704109 -0.5698850 -0.5688508 -0.5687296 -0.5680902 :EIG00171: -0.5678462 -0.5655770 -0.5649795 -0.5635817 -0.5634924 :EIG00176: -0.5622384 -0.5621000 -0.5618240 -0.5617960 -0.5610964 :EIG00181: -0.5489598 -0.5435972 -0.5433661 -0.5421180 -0.0298311 :EIG00186: -0.0298257 -0.0298037 -0.0298014 -0.0246427 -0.0246399 :EIG00191: -0.0246150 -0.0246015 0.0719386 0.0719403 0.0734583 :EIG00196: 0.0734727 0.1554619 0.1554746 0.1564753 0.1565233 :EIG00201: 0.1584589 0.1584989 0.1594858 0.1594934 0.1845383 :EIG00206: 0.1847748 0.1867198 0.1890590 0.1927506 0.1927519 :EIG00211: 0.1962645 0.1962653 0.2041087 0.2043247 0.2049619 :EIG00216: 0.2057012 0.2083568 0.2087140 0.2092885 0.2097267 :EIG00221: 0.2447968 0.2538607 0.2641171 0.2683981 0.2893851 :EIG00226: 0.2895266 0.2898689 0.2900560 0.2905835 0.2909804 :EIG00231: 0.2916203 0.2930270 0.3314002 0.3319133 0.3356680 :EIG00236: 0.3372694 0.3497921 0.3504875 0.3515294 0.3524291 :EIG00241: 0.3586772 0.3587078 0.3616642 0.3617808 0.3617924 :EIG00246: 0.3631473 0.3637983 0.3645323 0.3654564 0.3666093 :EIG00251: 0.3753146 0.3823926 0.3827940 0.3829684 0.3838727 :EIG00256: 0.3843595 0.3904623 0.3943960 0.3956963 0.3965696 :EIG00261: 0.3982771 0.3991796 0.4003713 0.4011058 0.4019123 :EIG00266: 0.4033909 0.4136274 0.4165940 0.4171001 0.4195531 :EIG00271: 0.4216425 0.4219934 0.4229871 0.4232339 0.4258625 :EIG00276: 0.4259249 0.4259890 0.4262279 0.4299939 0.4306816 :EIG00281: 0.4375578 0.4375980 0.4448116 0.4448316 0.5123277 :EIG00286: 0.5124022 0.5194756 0.5196323 0.5288701 0.5291618 :EIG00291: 0.5345620 0.5348095 0.5453463 0.5453489 0.5458619 :EIG00296: 0.5458929 0.6130756 0.6131375 0.6133064 0.6140119 :EIG00301: 0.6152543 0.6161450 0.6164179 0.6166544 0.6869901 :EIG00306: 0.6869979 0.6879002 0.6879266 0.7261765 0.7314144 :EIG00311: 0.7342806 0.7344291 0.7960328 0.8047183 0.8080831 :EIG00316: 0.8181963 0.8195070 0.8290633 0.8374221 0.8376899 :EIG00321: 0.8398246 0.8401170 0.8429136 0.8563556 0.8762277 :EIG00326: 0.8762654 0.8927864 0.8928590 0.9194802 0.9195912 :EIG00331: 0.9196764 0.9364082 0.9431199 0.9436895 0.9458358 :EIG00336: 0.9563306 0.9648252 0.9690557 0.9873220 0.9996612 :EIG00341: 0.9997404 0.9998111 1.0000579 1.0021932 1.0113458 :EIG00346: 1.0241344 1.0257520 1.0259723 1.0268358 1.0277567 :EIG00351: 1.0387041 1.0412154 1.0424710 1.0441946 1.0494697 :EIG00356: 1.0528356 1.0536996 1.0539562 1.0556494 1.0570792 :EIG00361: 1.0572864 1.0573286 1.0573978 1.0586266 1.0638695 :EIG00366: 1.0724288 1.0780710 1.0803723 1.0914823 1.0915731 :EIG00371: 1.1145323 1.1150302 1.1248234 1.1338269 1.1438039 :EIG00376: 1.1498682 1.1626012 1.1635549 1.1811556 1.1841498 :EIG00381: 1.1860093 1.1860558 1.1888310 1.1908372 1.1958428 :EIG00386: 1.1960635 1.2008224 1.2014741 1.2040814 1.2094877 :EIG00391: 1.2104965 1.2122257 1.2132635 1.2178360 1.2199042 :EIG00396: 1.2201951 1.2284091 1.2286557 1.2287333 1.2333639 :EIG00401: 1.2335863 1.2341896 1.2363536 1.2369387 1.2401803 :EIG00406: 1.2481695 1.2504289 1.2534144 1.2842802 1.2844267 :EIG00411: 1.3133202 1.3198162 1.3202300 1.3251360 1.3279037 :EIG00416: 1.3280599 1.3316029 1.3369017 1.3645830 1.3670158 :EIG00421: 1.3710469 1.3760166 1.3787705 1.3792262 1.3793179 :EIG00426: 1.4055589 1.4064496 1.4292659 1.4650323 1.4652776 :EIG00431: 1.4765803 1.4768345 1.4773808 1.4774779 1.4883818 :EIG00436: 1.4894101 1.4985792 1.5119362 1.5141604 1.5229848 :EIG00441: 1.5233165 1.5310796 1.5418006 1.5422726 1.5438480 :EIG00446: 1.5458318 1.5466545 1.5628309 1.5775788 1.5834899 :EIG00451: 1.5911499 1.5942214 1.6023258 1.6027469 1.6041339 :EIG00456: 1.6045847 1.6086889 1.6145112 1.6148511 1.6181912 :EIG00461: 1.6231001 1.6244832 1.6256955 1.6258020 1.6406857 :EIG00466: 1.6430927 1.6598822 1.6638249 1.6740866 1.6862012 :EIG00471: 1.6960098 1.6983856 1.7067861 1.7162920 1.7209768 :EIG00476: 1.7215550 1.7223268 1.7298110 1.7306365 1.7512894 :EIG00481: 1.7597791 1.7642723 1.7700220 1.8000423 1.8145186 :EIG00486: 1.8177545 1.8356478 1.8357380 1.8420144 1.8422319 :EIG00491: 1.8622617 1.8624502 1.8734127 1.8755012 1.8895626 :EIG00496: 1.9007348 1.9007783 1.9106082 1.9152662 1.9204221 :EIG00501: 1.9365784 1.9471810 1.9521632 1.9554521 1.9579423 :EIG00506: 1.9602835 1.9622721 1.9670180 1.9751546 1.9768594 :EIG00511: 1.9769578 2.0042129 2.0173537 2.0231465 2.0246441 :EIG00516: 2.0284283 2.0358543 2.0368252 2.0369045 2.0473524 :EIG00521: 2.0562577 2.0567648 2.0572940 2.0643838 2.0669371 :EIG00526: 2.0696232 2.0722309 2.0724808 2.0786831 2.0805151 :EIG00531: 2.0814954 2.0828466 2.0860953 2.0863307 2.0873821 :EIG00536: 2.0898785 2.0968583 2.0970405 2.1090849 2.1144085 :EIG00541: 2.1200102 2.1288551 2.1349900 2.1373625 2.1386747 :EIG00546: 2.1392776 2.1412054 2.1451046 2.1463432 2.1516104 :EIG00551: 2.1528764 2.1536482 2.1566811 2.1593819 2.1616947 :EIG00556: 2.1620721 2.1634662 2.1689063 2.1693269 2.1698083 :EIG00561: 2.1715456 2.1746246 2.1816140 2.1833663 2.1934529 :EIG00566: 2.1983918 2.1984370 2.2169249 2.2197573 2.2214868 :EIG00571: 2.2308849 2.2412371 2.2482695 2.2493893 2.2892003 :EIG00576: 2.2933834 2.2985849 2.3011257 2.3028258 2.3079034 :EIG00581: 2.3123290 2.3141447 2.3164918 2.3198902 2.3238432 :EIG00586: 2.3263415 2.3443236 2.3468867 2.3549896 2.3582983 :EIG00591: 2.3590269 2.3599112 2.3632854 2.3634971 2.3643105 :EIG00596: 2.3725851 2.3759635 2.3763726 2.3798039 2.3881175 :EIG00601: 2.3906766 2.3953211 2.4036813 2.4049501 2.4084748 :EIG00606: 2.4089357 2.4094737 2.4109180 2.4114509 2.4194784 :EIG00611: 2.4261915 2.4264605 2.4359609 2.4364800 2.4398383 :EIG00616: 2.4400866 2.4420381 2.4424319 2.4483867 2.4507521 :EIG00621: 2.4528503 2.4571027 2.4607006 2.4618092 2.4647623 :EIG00626: 2.4661759 2.4693174 2.4699924 2.4863333 2.4915323 :EIG00631: 2.4936377 2.4950351 2.4980213 2.5009606 2.5183970 :EIG00636: 2.5228985 2.5264674 2.5272354 2.5304412 2.5335889 :EIG00641: 2.5359942 2.5429826 2.5447245 2.5454425 2.5498986 :EIG00646: 2.5526153 2.5588096 2.5594646 2.5612718 2.5630852 :EIG00651: 2.5678872 2.5696846 2.5801984 2.5835988 2.5863791 :EIG00656: 2.5909856 2.6051877 2.6055751 2.6061337 2.6140847 :EIG00661: 2.6185655 2.6249493 2.6377777 2.6386168 2.6473712 :EIG00666: 2.6544124 2.6556734 2.6564589 2.6586197 2.6627889 :EIG00671: 2.6745849 2.6751591 2.6752116 2.6824718 2.6853710 :EIG00676: 2.6869697 2.6875652 2.6889506 2.7176588 2.7228917 :EIG00681: 2.7252585 2.7257412 2.7315581 2.7344901 2.7356250 :EIG00686: 2.7509750 2.7553418 2.7571973 2.7595298 2.7626947 :EIG00691: 2.7661607 2.7663066 2.7665070 2.7671477 2.7686940 :EIG00696: 2.7721820 2.7774340 2.7777780 2.7914441 2.7950868 :EIG00701: 2.7967863 2.8019910 2.8071670 2.8104123 2.8157593 :EIG00706: 2.8168431 2.8196355 2.8301416 2.8309214 2.8313321 :EIG00711: 2.8339486 2.8374053 2.8401935 2.8419946 2.8434743 :EIG00716: 2.8442111 2.8481806 2.8489482 2.8502992 2.8575409 :EIG00721: 2.8603802 2.8618084 2.8703835 2.8789166 2.8874631 :EIG00726: 2.8953408 2.8986195 2.8998424 2.9091447 2.9095980 :EIG00731: 2.9170483 2.9173627 2.9177864 2.9202451 2.9244659 :EIG00736: 2.9247270 2.9279207 2.9350069 2.9439110 2.9506702 :EIG00741: 2.9519541 2.9531719 2.9534961 2.9593171 2.9643528 :EIG00746: 2.9724555 2.9772635 2.9793330 2.9902943 2.9951583 :EIG00751: 3.0067594 3.0223690 3.0271765 3.0285066 3.0307341 :EIG00756: 3.0342686 3.0355865 3.0374972 3.0451061 3.0481676 :EIG00761: 3.0499814 3.0524543 3.0558259 3.0582865 3.0626457 :EIG00766: 3.0711344 3.0720809 3.0815933 3.0826305 3.0856361 :EIG00771: 3.0921735 3.0940198 3.0980934 3.1059622 3.1083104 :EIG00776: 3.1160251 3.1169690 3.1185059 3.1225254 3.1242026 :EIG00781: 3.1252444 3.1321021 3.1329105 3.1413661 3.1447621 :EIG00786: 3.1476694 3.1493778 3.1504241 3.1568451 3.1628425 :EIG00791: 3.1640100 3.1666786 3.1677695 3.1717353 3.1722946 :EIG00796: 3.1738742 3.1760594 3.1824772 3.1856141 3.1868260 :EIG00801: 3.1894959 3.1939778 3.1950939 3.2038453 3.2055318 :EIG00806: 3.2056270 3.2193484 3.2239136 3.2262847 3.2288214 :EIG00811: 3.2307649 3.2376425 3.2433870 3.2443267 3.2455778 :EIG00816: 3.2516385 3.2528562 3.2571312 3.2588762 3.2761174 :EIG00821: 3.2783049 3.2839676 3.2912859 3.2951060 3.2983015 :EIG00826: 3.3054050 3.3128531 3.3171035 3.3300516 3.3569130 :EIG00831: 3.3658676 3.3716661 3.3738834 3.3787859 3.3799160 :EIG00836: 3.3841466 3.3875435 3.3878738 3.3882289 3.3974296 :EIG00841: 3.4015849 3.4025033 3.4110683 3.4123989 3.4145875 :EIG00846: 3.4206252 3.4317858 3.4337221 3.4355440 3.4355517 :EIG00851: 3.4454862 3.4479018 3.4494554 3.4506845 3.4563175 :EIG00856: 3.4586473 3.4588102 3.4643683 3.4668063 3.4694306 :EIG00861: 3.4719255 3.4769451 3.4806921 3.4890111 3.4955655 :EIG00866: 3.4977074 3.5012381 3.5021754 3.5031372 3.5068675 :EIG00871: 3.5083508 3.5083546 3.5135869 3.5155387 3.5206852 :EIG00876: 3.5229642 3.5234490 3.5241252 3.5260856 3.5407960 :EIG00881: 3.5473156 3.5498229 3.5523188 3.5584232 3.5587742 :EIG00886: 3.5622694 3.5663658 3.5677899 3.5759796 3.5764819 :EIG00891: 3.5782898 3.5815973 3.5864970 3.5929392 3.5934137 :EIG00896: 3.6017894 3.6024622 3.6033578 3.6070021 3.6099804 :EIG00901: 3.6100530 3.6132251 3.6136628 3.6140231 3.6204995 :EIG00906: 3.6214177 3.6247284 3.6251405 3.6269780 3.6313638 :EIG00911: 3.6350175 3.6395399 3.6439428 3.6474073 3.6511635 :EIG00916: 3.6532225 3.6590259 3.6625900 3.6688300 3.6695104 :EIG00921: 3.6907320 3.6937086 3.6986395 3.7054894 3.7087899 :EIG00926: 3.7105936 3.7130485 3.7140154 3.7168762 3.7176382 :EIG00931: 3.7234987 3.7266260 3.7326312 3.7342997 3.7432939 :EIG00936: 3.7514039 3.7517670 3.7543043 3.7611195 3.7611867 :EIG00941: 3.7632547 3.7660764 3.7670687 3.7698004 3.7760020 :EIG00946: 3.7779162 3.7796924 3.7809108 3.7884010 3.7905376 :EIG00951: 3.7970278 3.7980793 3.8015741 3.8043121 3.8063925 :EIG00956: 3.8065022 3.8072953 3.8199622 3.8203032 3.8204952 :EIG00961: 3.8231994 3.8238149 3.8277929 3.8303801 3.8415203 :EIG00966: 3.8420773 3.8433310 3.8483846 3.8505538 3.8542921 :EIG00971: 3.8559569 3.8574901 3.8624210 3.8631249 3.8694467 :EIG00976: 3.8706679 3.8737508 3.8740832 3.8784295 3.8797957 :EIG00981: 3.8839696 3.8863305 3.8897598 3.8927498 3.8932002 :EIG00986: 3.8976470 3.9059184 3.9119212 3.9136812 3.9157454 :EIG00991: 3.9162082 3.9173341 3.9199740 3.9209580 3.9232129 :EIG00996: 3.9233097 3.9346205 3.9364459 3.9400014 3.9400163 :EIG01001: 3.9401364 3.9473018 3.9501266 3.9544251 3.9572186 :EIG01006: 3.9640538 3.9665441 3.9674755 3.9732065 3.9742322 :EIG01011: 3.9764800 3.9785320 3.9810835 3.9815154 3.9824447 :EIG01016: 3.9924550 3.9943685 3.9982498 3.9991992 4.0174489 :EIG01021: 4.0186722 4.0191925 4.0219619 4.0236055 4.0264491 :EIG01026: 4.0292851 4.0339552 4.0362875 4.0458437 4.0500779 :EIG01031: 4.0511300 4.0521063 4.0579184 4.0624223 4.0631263 :EIG01036: 4.0674972 4.0743311 4.0748351 4.0821462 4.0843724 :EIG01041: 4.0863744 4.0875174 4.0878366 4.0911713 4.0946081 :EIG01046: 4.1040412 4.1075190 4.1097214 4.1106078 4.1106278 :EIG01051: 4.1177847 4.1254339 4.1288205 4.1345776 4.1443248 :EIG01056: 4.1461982 4.1493519 4.1547718 4.1594181 4.1656183 :EIG01061: 4.1704396 4.1746595 4.1802710 4.1820836 4.1839709 :EIG01066: 4.1900077 4.1920435 4.1954108 4.1978283 4.1986048 :EIG01071: 4.2051292 4.2095309 4.2141683 4.2159552 4.2200932 :EIG01076: 4.2207066 4.2212357 4.2379825 4.2496246 4.2499568 :EIG01081: 4.2590044 4.2646627 4.2660285 4.2702555 4.2728420 :EIG01086: 4.2765028 4.2771013 4.2808863 4.2854931 4.2885036 :EIG01091: 4.2905838 4.2944702 4.2981975 4.2985027 4.3021017 :EIG01096: 4.3033788 4.3051469 4.3201841 4.3251387 4.3302265 :EIG01101: 4.3304008 4.3354216 4.3404730 4.3424931 4.3453822 :EIG01106: 4.3459902 4.3521561 4.3627015 4.3663512 4.3667485 :EIG01111: 4.3680879 4.3718793 4.3758098 4.3811928 4.3829554 :EIG01116: 4.3896519 4.3974147 4.3974398 4.4002425 4.4018825 :EIG01121: 4.4040395 4.4056815 4.4085202 4.4160164 4.4206892 :EIG01126: 4.4253176 4.4269988 4.4276140 4.4287359 4.4302112 :EIG01131: 4.4345156 4.4352199 4.4412725 4.4435314 4.4450802 :EIG01136: 4.4505909 4.4509566 4.4510004 4.4530710 4.4609409 :EIG01141: 4.4630874 4.4647527 4.4653889 4.4668237 4.4713834 :EIG01146: 4.4723320 4.4741203 4.4795184 4.4885300 4.4929525 :EIG01151: 4.4947895 4.4960052 4.5011720 4.5018090 4.5057881 :EIG01156: 4.5063132 4.5149819 4.5162685 4.5195768 4.5213404 :EIG01161: 4.5225132 4.5389619 4.5394115 4.5408244 4.5444827 :EIG01166: 4.5479078 4.5531287 4.5583690 4.5598143 4.5606929 :EIG01171: 4.5643102 4.5686546 4.5733796 4.5811340 4.5828174 :EIG01176: 4.5843576 4.5884903 4.5887528 4.5906838 4.5938952 :EIG01181: 4.5992584 4.6035721 4.6047598 4.6086456 4.6087086 :EIG01186: 4.6140712 4.6144326 4.6220055 4.6249340 4.6261993 :EIG01191: 4.6267832 4.6326463 4.6346174 4.6348394 4.6356939 :EIG01196: 4.6376734 4.6470403 4.6474976 4.6492031 4.6502615 :EIG01201: 4.6533307 4.6613297 4.6672163 4.6689740 4.6775985 :EIG01206: 4.6779862 4.6785082 4.6847979 4.6905220 4.6913304 :EIG01211: 4.6920574 4.7037023 4.7094548 4.7143844 4.7201481 :EIG01216: 4.7210693 4.7244330 4.7264954 4.7286579 4.7323731 :EIG01221: 4.7363506 4.7377087 4.7409863 4.7435896 4.7443196 :EIG01226: 4.7483791 4.7576718 4.7604658 4.7624680 4.7634520 :EIG01231: 4.7720999 4.7721073 4.7751542 4.7787825 4.7789495 :EIG01236: 4.7856697 4.7864823 4.7875635 4.7975482 4.7992120 :EIG01241: 4.8088489 4.8128492 4.8152451 4.8169102 4.8354820 :EIG01246: 4.8380086 4.8389637 4.8458280 4.8464391 4.8512891 :EIG01251: 4.8541975 4.8602627 4.8742476 4.8765673 4.8846698 :EIG01256: 4.8880104 4.8893712 4.8906607 4.8930068 4.8935059 :EIG01261: 4.8979742 4.8987035 4.8995150 4.9010284 4.9096671 :EIG01266: 4.9136340 4.9173210 4.9182109 4.9201236 4.9220804 :EIG01271: 4.9226669 4.9252906 4.9279336 4.9311604 4.9317944 :EIG01276: 4.9323848 4.9345300 4.9395822 4.9489743 4.9490886 :EIG01281: 4.9514721 4.9543936 4.9546320 4.9603341 4.9609836 :EIG01286: 4.9685909 4.9730511 4.9747558 4.9748753 4.9792837 :EIG01291: 4.9828919 4.9849070 4.9920874 4.9931257 4.9961847 :EIG01296: 4.9972592 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2720267 -6.2720267 -6.2720249 -6.2720249 -6.2720233 -6.2720233 -6.2720231 -6.2720231 -6.2717168 -6.2717168 -6.2717168 -6.2717168 -6.2717161 -6.2717161 -6.2717161 -6.2717161 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.263588 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.055614.0457 1.0351 1.0352 1.0326 0.6818 1.2628 0.7045 1.2888 1.2890 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: 2.0255 -6.1663 5.8365 -3.0929 0.3632 -0.2421 14.0007 -3.6505 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 0.2149 0.1458 0.2390 4.6924 0.4420 0.0450 0.2772 QXX QXY QYY QZZ UP TO R :VZZ001: 0.02320 -0.00286 0.01595 -0.03915 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.263596 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.055614.0457 1.0351 1.0352 1.0326 0.6818 1.2628 0.7045 1.2888 1.2890 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: 2.0254 -6.1665 5.8365 -3.0929 0.3637 -0.2418 14.0007 -3.6506 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: 0.1454 0.2149 0.1458 0.2390 4.6919 0.4420 0.0450 0.2766 QXX QXY QYY QZZ UP TO R :VZZ002: 0.02407 0.00188 0.01423 -0.03831 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504432 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.9000 5.2129 -0.5882 0.0109 -0.3919 0.0016 -0.5107 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 0.3217 0.1680 0.3231 0.1499 0.3062 0.0124 0.3050 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09635 -3.28599 3.11490 -6.21125 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504111 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9133 -1.9002 5.2130 -0.5884 0.0110 -0.3872 0.0016 -0.5120 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 0.3198 0.1678 0.3229 0.1493 0.3067 0.0124 0.3055 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09784 -3.25811 3.08893 -6.18677 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504460 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1608 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.9000 5.2130 -0.5882 0.0109 -0.3914 0.0016 -0.5109 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 0.3213 0.1679 0.3231 0.1499 0.3060 0.0124 0.3052 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09839 3.28577 3.11443 -6.21281 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504175 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9133 -1.9003 5.2130 -0.5885 0.0110 -0.3872 0.0016 -0.5141 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 0.3203 0.1678 0.3231 0.1493 0.3070 0.0124 0.3054 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10030 3.25700 3.08724 -6.18754 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481548 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6401 -0.6871 0.1337 -0.1568 0.0028 -1.1582 0.0007 -1.5573 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: 0.0327 0.2380 3.6571 0.2866 0.0109 0.4058 0.0026 0.4179 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67515 -0.04953 -3.69190 7.36704 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481427 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3120 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1293 -0.1617 0.0028 -1.1612 0.0007 -1.5521 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: 0.0328 0.2381 3.6613 0.2844 0.0109 0.4054 0.0026 0.4176 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66256 -0.07821 -3.65515 7.31771 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481549 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3123 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6401 -0.6871 0.1338 -0.1567 0.0028 -1.1569 0.0007 -1.5564 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: 0.0327 0.2375 3.6571 0.2863 0.0109 0.4056 0.0026 0.4177 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67398 0.07849 -3.69049 7.36447 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481468 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7907 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6874 0.1287 -0.1625 0.0028 -1.1625 0.0007 -1.5532 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: 0.0328 0.2388 3.6620 0.2849 0.0109 0.4057 0.0026 0.4177 QXX QXY QYY QZZ UP TO R :VZZ010: -3.65984 0.05154 -3.65525 7.31510 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611772 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6320 -0.7970 0.2024 -0.1776 0.0076 -1.3633 0.0018 -2.1167 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: 0.0352 0.2739 3.6935 0.2944 0.0286 0.4450 0.0074 0.4081 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10857 8.34524 3.10790 -6.21647 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611828 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6672 3.8959 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6320 -0.7970 0.2018 -0.1782 0.0076 -1.3635 0.0018 -2.1172 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: 0.0352 0.2734 3.6941 0.2942 0.0286 0.4451 0.0074 0.4082 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10903 8.34504 3.10830 -6.21732 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.013089 :SUM : SUM OF EIGENVALUES = -751.151956559 :XSUM : SUM OF EIGENVALUES = -751.678545679 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3397114391 Phidc= 94.0640526606 Eimp-TrlogGimp= -43.1418026288 Tr(Sigma*G)/2-Phidc= -50.7243412215 = 17.5631129575 sum_i Sigma_oo(i)*n(i)/2= 43.5784974887 *n/2= 44.2910879924 :EORB -29.8253651383 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 17.144298346 0.000000000 0.000000000 17.144298346 :1S 001: 1S -5586.623212108 Ry :2S 001: 2S -975.815039897 Ry :2PP001: 2P* -934.595457462 Ry :2P 001: 2P -814.950826186 Ry :3S 001: 3S -227.534802337 Ry :3PP001: 3P* -209.097106418 Ry :3P 001: 3P -182.897698323 Ry :3DD001: 3D* -152.169415096 Ry :3D 001: 3D -146.508709719 Ry :4S 001: 4S -47.830374557 Ry :4PP001: 4P* -40.054181136 Ry :4P 001: 4P -33.857708050 Ry :4DD001: 4D* -21.126188148 Ry :4D 001: 4D -19.976037271 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.205294248 0.000000000 0.000000000 -17.205294248 :1S 002: 1S -5586.623288581 Ry :2S 002: 2S -975.815119168 Ry :2PP002: 2P* -934.595536135 Ry :2P 002: 2P -814.950905241 Ry :3S 002: 3S -227.534881092 Ry :3PP002: 3P* -209.097185511 Ry :3P 002: 3P -182.897776526 Ry :3DD002: 3D* -152.169494504 Ry :3D 002: 3D -146.508788959 Ry :4S 002: 4S -47.830426914 Ry :4PP002: 4P* -40.054233003 Ry :4P 002: 4P -33.857755693 Ry :4DD002: 4D* -21.126234687 Ry :4D 002: 4D -19.976082505 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.584711726 0.000000000 0.000000000 -61.584711726 :1S 003: 1S -1169.797889300 Ry :2S 003: 2S -157.408611571 Ry :2PP003: 2P* -143.146851587 Ry :2P 003: 2P -138.118843691 Ry :3S 003: 3S -23.407634561 Ry :3PP003: 3P* -18.228856192 Ry :3P 003: 3P -17.458098955 Ry :3DD003: 3D* -8.371256225 Ry :3D 003: 3D -8.236764408 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.319433990 0.000000000 0.000000000 -71.319433990 :1S 004: 1S -1169.798125141 Ry :2S 004: 2S -157.408864953 Ry :2PP004: 2P* -143.147103368 Ry :2P 004: 2P -138.119095791 Ry :3S 004: 3S -23.407891084 Ry :3PP004: 3P* -18.229112927 Ry :3P 004: 3P -17.458355910 Ry :3DD004: 3D* -8.371514542 Ry :3D 004: 3D -8.237022806 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.678834347 0.000000000 0.000000000 -61.678834347 :1S 005: 1S -1169.797976548 Ry :2S 005: 2S -157.408694492 Ry :2PP005: 2P* -143.146935216 Ry :2P 005: 2P -138.118927199 Ry :3S 005: 3S -23.407711024 Ry :3PP005: 3P* -18.228932695 Ry :3P 005: 3P -17.458175281 Ry :3DD005: 3D* -8.371332617 Ry :3D 005: 3D -8.236840736 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.505577625 0.000000000 0.000000000 -71.505577625 :1S 006: 1S -1169.798272081 Ry :2S 006: 2S -157.409005902 Ry :2PP006: 2P* -143.147245223 Ry :2P 006: 2P -138.119237490 Ry :3S 006: 3S -23.408024290 Ry :3PP006: 3P* -18.229246141 Ry :3P 006: 3P -17.458488870 Ry :3DD006: 3D* -8.371647393 Ry :3D 006: 3D -8.237155564 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.202495246 0.000000000 0.000000000 -274.202495246 :1S 007: 1S -36.558634286 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.411610276 0.000000000 0.000000000 -273.411610276 :1S 008: 1S -36.558781361 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.181723847 0.000000000 0.000000000 -274.181723847 :1S 009: 1S -36.558659599 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.390053804 0.000000000 0.000000000 -273.390053804 :1S 010: 1S -36.558834129 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.619683580 153.876855797 -153.878852260 -1.240467166 :1S 011: 1S -36.613567118 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.630578302 153.887149104 -153.883724293 1.270177315 :1S 012: 1S -36.613601481 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.000311 0.000000 5496468.673610 5504170.673921 :RTO002: 2 7702.022843 0.000000 5496468.697977 5504170.720820 :RTO003: 3 163.908376 0.000000 72195.827722 72359.736098 :RTO004: 4 163.931466 0.000000 72195.826815 72359.758281 :RTO005: 5 163.909029 0.000000 72195.828103 72359.737132 :RTO006: 6 163.932690 0.000000 72195.827326 72359.760016 :RTO007: 7 15.099661 0.000000 304.081873 319.181534 :RTO008: 8 15.100775 0.000000 304.081751 319.182526 :RTO009: 9 15.099718 0.000000 304.081864 319.181581 :RTO010: 10 15.100831 0.000000 304.081758 319.182589 :RTO011: 11 14.906733 0.000000 304.063064 318.969797 :RTO012: 12 14.906874 0.000000 304.063086 318.969960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3440638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2635739 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2635820 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042360 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039157 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042638 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039791 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815477 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814268 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815486 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814684 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6117717 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6118279 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01103 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3415257 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2629309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2629365 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042010 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040050 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041640 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039195 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816251 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815918 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816341 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815892 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115135 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114972 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004793 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005168 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000263 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000839 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000887 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000488 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000785 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001894 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000948 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001416 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002815 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0003729 :DIS : CHARGE DISTANCE ( 0.0005168 for atom 2 spin 1) 0.0002184 :BIG check (qbig,qrms,qtot) 0.172D-03 0.191D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.157866727648671E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89245 DISTAN 0.253D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.485D-02 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.198D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Bounds 0.653D-01 0.200D+00 0.219D+00 0.653D-01 :DIRM : MEMORY 8/8 RESCALE 1.977 RED 0.395 PRED 0.071 NEXT 0.456 :INFO : DMIXM and Projections 0.653D-01 0.456D+00 :DIRP : |BROYD|= 0.173D-02 |PRATT|= 0.435D-03 ANGLE= 154.9 DEGREES :DIRB : |BROYD|= 0.349D-02 |PRATT|= 0.912D-03 ANGLE= 133.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3426365 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2629264 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2629249 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041167 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039016 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042421 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039218 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816505 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815669 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816275 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815646 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114631 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114858 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.59773699 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.613 0.000 0.000 -4.613 partial forces :FOR002: 2.ATOM 4.743 0.000 0.000 4.743 partial forces :FOR003: 3.ATOM 4.547 0.000 0.000 -4.547 partial forces :FOR004: 4.ATOM 4.753 0.000 0.000 -4.753 partial forces :FOR005: 5.ATOM 4.504 0.000 0.000 -4.504 partial forces :FOR006: 6.ATOM 4.698 0.000 0.000 -4.698 partial forces :FOR007: 7.ATOM 90.189 0.000 0.000 90.189 partial forces :FOR008: 8.ATOM 89.379 0.000 0.000 89.379 partial forces :FOR009: 9.ATOM 90.162 0.000 0.000 90.162 partial forces :FOR010: 10.ATOM 89.346 0.000 0.000 89.346 partial forces :FOR011: 11.ATOM 78.859 -55.757 55.765 0.449 partial forces :FOR012: 12.ATOM 78.857 -55.763 55.754 -0.516 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.613 partial forces :FCA002: 2.ATOM 0.000 0.000 4.743 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.547 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.753 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.504 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.698 partial forces :FCA007: 7.ATOM 0.000 0.000 90.189 partial forces :FCA008: 8.ATOM 0.000 0.000 89.379 partial forces :FCA009: 9.ATOM 0.000 0.000 90.162 partial forces :FCA010: 10.ATOM 0.000 0.000 89.346 partial forces :FCA011: 11.ATOM -55.757 55.765 0.449 partial forces :FCA012: 12.ATOM -55.763 55.754 -0.516 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.612969642 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.742562624 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.547202566 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.753365566 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.503509076 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.698387219 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.189486335 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.378535182 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.162493970 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.345644511 partial forces :FGL011: 11.ATOM -55.757339473 55.764729677 0.449273085 partial forces :FGL012: 12.ATOM -55.763187233 55.754491864 -0.515612861 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE153:153. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83936E-01 :EFG001: EFG = -0.65145 *10**21 V / m**2 V20 TOT/SRF= -0.56417 -0.09896 V22 TOT/SRF= 0.00350 0.00002 V22M TOT/SRF= -0.00260 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.32922 -0.00260 0.00000 0.33008 0.00000 0.00000 -0.00260 0.32223 0.00000 0.00000 0.32137 0.00000 0.00000 0.00000 -0.65145 0.00000 0.00000 -0.65145 MAIN DIRECTIONS OF THE EFG 1.0000 0.3309 0.0000 -0.3309 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.3 :ETA001: ASYMM. ETA = 0.01337 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83940E-01 :EFG002: EFG = -0.64904 *10**21 V / m**2 V20 TOT/SRF= -0.56209 -0.09895 V22 TOT/SRF= 0.00567 0.00003 V22M TOT/SRF= 0.00066 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.33019 0.00066 0.00000 0.33023 0.00000 0.00000 0.00066 0.31885 0.00000 0.00000 0.31882 0.00000 0.00000 0.00000 -0.64904 0.00000 0.00000 -0.64904 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0581 0.0000 0.0581 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 3.3 :ETA002: ASYMM. ETA = 0.01758 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25183E+00 :EFG003: EFG = 6.42210 *10**21 V / m**2 V20 TOT/SRF= -5.39219 -0.03088 V22 TOT/SRF= -0.01071 -0.00008 V22M TOT/SRF= -3.30890 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10247 -3.30890 0.00000 -0.19574 0.00000 0.00000 -3.30890 3.12390 0.00000 0.00000 6.42210 0.00000 0.00000 0.00000 -6.22637 0.00000 0.00000 -6.22637 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9968 0.0000 0.9968 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93904 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25153E+00 :EFG004: EFG = 6.38080 *10**21 V / m**2 V20 TOT/SRF= -5.37370 -0.03088 V22 TOT/SRF= 0.00599 0.00008 V22M TOT/SRF= -3.27828 -0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10849 -3.27828 0.00000 6.38080 0.00000 0.00000 -3.27828 3.09652 0.00000 0.00000 -0.17578 0.00000 0.00000 0.00000 -6.20502 0.00000 0.00000 -6.20502 MAIN DIRECTIONS OF THE EFG 1.0000 0.9982 0.0000 -0.9982 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 44.9 :ETA004: ASYMM. ETA = 0.94490 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25192E+00 :EFG005: EFG = 6.42178 *10**21 V / m**2 V20 TOT/SRF= -5.39215 -0.03087 V22 TOT/SRF= -0.00894 -0.00007 V22M TOT/SRF= 3.30861 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10422 3.30861 0.00000 -0.19546 0.00000 0.00000 3.30861 3.12210 0.00000 0.00000 6.42178 0.00000 0.00000 0.00000 -6.22632 0.00000 0.00000 -6.22632 MAIN DIRECTIONS OF THE EFG 1.0000 0.9973 0.0000 -0.9973 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.93913 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25159E+00 :EFG006: EFG = 6.38009 *10**21 V / m**2 V20 TOT/SRF= -5.37399 -0.03087 V22 TOT/SRF= 0.00764 0.00009 V22M TOT/SRF= 3.27741 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11031 3.27741 0.00000 6.38009 0.00000 0.00000 3.27741 3.09504 0.00000 0.00000 -0.17474 0.00000 0.00000 0.00000 -6.20535 0.00000 0.00000 -6.20535 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9977 0.0000 0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94522 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69542E+00 :EFG007: EFG = 8.06496 *10**21 V / m**2 V20 TOT/SRF= 6.98446 0.56485 V22 TOT/SRF= 0.00973 -0.00001 V22M TOT/SRF= -0.05027 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02275 -0.05027 0.00000 -3.98127 0.00000 0.00000 -0.05027 -4.04221 0.00000 0.00000 -4.08369 0.00000 0.00000 0.00000 8.06496 0.00000 0.00000 8.06496 MAIN DIRECTIONS OF THE EFG 1.0000 0.8251 0.0000 -0.8251 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 39.5 :ETA007: ASYMM. ETA = 0.01270 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69518E+00 :EFG008: EFG = 8.01711 *10**21 V / m**2 V20 TOT/SRF= 6.94302 0.56444 V22 TOT/SRF= -0.00500 0.00007 V22M TOT/SRF= -0.07984 -0.00104 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01355 -0.07984 0.00000 -4.08855 0.00000 0.00000 -0.07984 -4.00356 0.00000 0.00000 -3.92856 0.00000 0.00000 0.00000 8.01711 0.00000 0.00000 8.01711 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9394 0.0000 0.9394 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.2 :ETA008: ASYMM. ETA = 0.01996 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69547E+00 :EFG009: EFG = 8.06485 *10**21 V / m**2 V20 TOT/SRF= 6.98436 0.56485 V22 TOT/SRF= 0.00979 -0.00002 V22M TOT/SRF= 0.07995 0.00104 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02263 0.07995 0.00000 -3.95188 0.00000 0.00000 0.07995 -4.04222 0.00000 0.00000 -4.11297 0.00000 0.00000 0.00000 8.06485 0.00000 0.00000 8.06485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8850 0.0000 0.8850 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.5 :ETA009: ASYMM. ETA = 0.01997 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69523E+00 :EFG010: EFG = 8.01675 *10**21 V / m**2 V20 TOT/SRF= 6.94271 0.56445 V22 TOT/SRF= -0.00387 0.00011 V22M TOT/SRF= 0.05197 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01225 0.05197 0.00000 -4.06049 0.00000 0.00000 0.05197 -4.00450 0.00000 0.00000 -3.95626 0.00000 0.00000 0.00000 8.01675 0.00000 0.00000 8.01675 MAIN DIRECTIONS OF THE EFG 1.0000 0.9282 0.0000 -0.9282 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 42.9 :ETA010: ASYMM. ETA = 0.01300 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54900E+00 :EFG011: EFG = 12.85649 *10**21 V / m**2 V20 TOT/SRF= -6.00318 -0.55166 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.39045 0.95587 V21 TOT/SRF= 0.05756 0.00071 V21M TOT/SRF= -0.12218 -0.00163 3.46628 9.39045 0.05756 12.85649 0.00000 0.00000 9.39045 3.46560 -0.12218 0.00000 -5.90872 0.00000 0.05756 -0.12218 -6.93188 0.00000 0.00000 -6.94777 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0862 1.0000 -0.9994 0.0895 -0.0033 0.1756 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.08082 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54901E+00 :EFG012: EFG = 12.85605 *10**21 V / m**2 V20 TOT/SRF= -6.00349 -0.55165 V22 TOT/SRF= 0.00034 -0.00000 V22M TOT/SRF= 9.38984 0.95586 V21 TOT/SRF= -0.05939 -0.00072 V21M TOT/SRF= 0.11962 0.00160 3.46646 9.38984 -0.05939 12.85605 0.00000 0.00000 9.38984 3.46577 0.11962 0.00000 -5.90808 0.00000 -0.05939 0.11962 -6.93223 0.00000 0.00000 -6.94796 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0859 1.0000 -0.9995 -0.0889 0.0030 -0.1747 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.08089 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.403743620 0.000000000 0.000000000 -20.403743620 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 18.896680012 0.000000000 0.000000000 18.896680012 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 58.185036820 0.000000000 0.000000000 58.185036820 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 67.796308436 0.000000000 0.000000000 67.796308436 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.661601208 0.000000000 0.000000000 57.661601208 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 67.669614940 0.000000000 0.000000000 67.669614940 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.199032872 0.000000000 0.000000000 364.199032872 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.648414252 0.000000000 0.000000000 362.648414252 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.330124675 0.000000000 0.000000000 364.330124675 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.682394991 0.000000000 0.000000000 362.682394991 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.099659275 -209.370701668 209.366413394 2.149987919 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.077168997 -209.353637894 209.353137804 -2.001997350 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230539E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230539E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230548E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230548E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505092E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505092E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501638E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3501638E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505167E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505167E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501645E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501645E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7468765E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7468765E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7492195E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7492195E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7468385E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7468385E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7492375E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7492375E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347798E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347798E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347812E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347812E-02 :DEN : DENSITY INTEGRAL = -154649.80607470 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65267 0.65267 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05617 -1.05615 :VZERO:v0,v0c,v0x 0.18799 0.65267 -0.46468 v5,v5c,v5x 0.18799 0.65267 -0.46468 :VZERY:v0,v0c,v0x -1.99231 -1.05617 -0.93614 v5,v5c,v5x -1.99229 -1.05615 -0.93614 :VZERX:v0,v0c,v0x -0.09592 0.50961 -0.60553 v5,v5c,v5x -0.09592 0.50961 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3083 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1645 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 147 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6555 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3083 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 155 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1645 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6554 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 150 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0003: E( 1)= -0.5741 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 170 LOCAL ORBITAL :E1_0004: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0005: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 200 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 207 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 200 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 202 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2720161 -6.2720143 -6.2720126 -6.2720124 -6.2717062 :EIG00006: -6.2717061 -6.2717054 -6.2717054 -3.6588076 -3.6588034 :EIG00011: -3.6588006 -3.6587982 -3.6587931 -3.6587919 -3.6587818 :EIG00016: -3.6587706 -3.6587416 -3.6587360 -3.6587256 -3.6587232 :EIG00021: -3.6587188 -3.6587140 -3.6587065 -3.6587039 -3.6570594 :EIG00026: -3.6570137 -3.6570030 -3.6569801 -3.6569643 -3.6569620 :EIG00031: -3.6569609 -3.6569395 -3.6510400 -3.6510386 -3.6510200 :EIG00036: -3.6510134 -3.6509839 -3.6509782 -3.6509593 -3.6509565 :EIG00041: -3.6501350 -3.6501282 -3.6501174 -3.6501154 -3.6501106 :EIG00046: -3.6501071 -3.6501052 -3.6500949 -3.6500895 -3.6500703 :EIG00051: -3.6500631 -3.6500603 -3.6500533 -3.6500512 -3.6500469 :EIG00056: -3.6500455 -3.6408901 -3.6408865 -3.6408808 -3.6408765 :EIG00061: -3.6408410 -3.6408394 -3.6408364 -3.6408270 -3.1011447 :EIG00066: -3.1011386 -3.1011181 -3.1011151 -3.1011054 -3.1010994 :EIG00071: -3.1010991 -3.1010962 -3.0997059 -3.0996969 -3.0996817 :EIG00076: -3.0996807 -3.0996795 -3.0996728 -3.0996615 -3.0996480 :EIG00081: -3.0896380 -3.0896188 -3.0896143 -3.0896114 -3.0895513 :EIG00086: -3.0895513 -3.0895378 -3.0895378 -1.9095077 -1.9092078 :EIG00091: -1.9086909 -1.9082292 -1.9053521 -1.9049039 -1.9045005 :EIG00096: -1.9044154 -1.9043275 -1.9043087 -1.9041889 -1.9039676 :EIG00101: -1.9032185 -1.9032161 -1.9032093 -1.9032088 -0.8799112 :EIG00106: -0.8790641 -0.8778824 -0.8770615 -0.8159553 -0.8159535 :EIG00111: -0.8158656 -0.8158625 -0.7858570 -0.7858249 -0.7857986 :EIG00116: -0.7857132 -0.7846913 -0.7846753 -0.7845875 -0.7845840 :EIG00121: -0.7254995 -0.7239817 -0.7192604 -0.7192449 -0.7191056 :EIG00126: -0.7178300 -0.7178290 -0.7108945 -0.7015678 -0.6987221 :EIG00131: -0.6987202 -0.6971894 -0.6971885 -0.6971683 -0.6955178 :EIG00136: -0.6949532 -0.6135670 -0.6135654 -0.6108120 -0.6107978 :EIG00141: -0.6059459 -0.6059212 -0.6003292 -0.6003147 -0.5956645 :EIG00146: -0.5956451 -0.5937121 -0.5936603 -0.5915194 -0.5914569 :EIG00151: -0.5900233 -0.5899646 -0.5873887 -0.5873496 -0.5852622 :EIG00156: -0.5851435 -0.5817745 -0.5813836 -0.5810820 -0.5791386 :EIG00161: -0.5756620 -0.5741448 -0.5717076 -0.5708009 -0.5707336 :EIG00166: -0.5704115 -0.5698861 -0.5688537 -0.5687317 -0.5680917 :EIG00171: -0.5678473 -0.5655785 -0.5649814 -0.5635841 -0.5634945 :EIG00176: -0.5622386 -0.5621014 -0.5618240 -0.5617966 -0.5610926 :EIG00181: -0.5489616 -0.5436020 -0.5433685 -0.5421214 -0.0298732 :EIG00186: -0.0298679 -0.0298460 -0.0298437 -0.0246894 -0.0246866 :EIG00191: -0.0246618 -0.0246484 0.0718921 0.0718937 0.0734102 :EIG00196: 0.0734245 0.1554601 0.1554729 0.1564734 0.1565214 :EIG00201: 0.1584567 0.1584967 0.1594832 0.1594909 0.1845710 :EIG00206: 0.1848075 0.1867532 0.1890925 0.1927849 0.1927862 :EIG00211: 0.1962971 0.1962978 0.2040614 0.2042765 0.2049134 :EIG00216: 0.2056535 0.2083088 0.2086657 0.2092397 0.2096775 :EIG00221: 0.2447910 0.2538566 0.2641148 0.2683971 0.2894105 :EIG00226: 0.2895430 0.2898868 0.2900814 0.2905969 0.2910057 :EIG00231: 0.2916460 0.2930358 0.3313890 0.3319021 0.3356497 :EIG00236: 0.3372508 0.3497508 0.3504462 0.3514872 0.3523847 :EIG00241: 0.3587040 0.3587332 0.3616348 0.3618013 0.3618085 :EIG00246: 0.3631194 0.3638081 0.3645016 0.3654252 0.3665928 :EIG00251: 0.3752755 0.3823469 0.3827832 0.3829697 0.3838670 :EIG00256: 0.3843471 0.3904235 0.3944032 0.3957041 0.3965801 :EIG00261: 0.3982920 0.3991751 0.4003595 0.4011029 0.4018895 :EIG00266: 0.4033677 0.4136300 0.4166214 0.4171238 0.4195703 :EIG00271: 0.4216604 0.4220057 0.4230005 0.4232484 0.4258784 :EIG00276: 0.4259487 0.4260140 0.4262547 0.4300206 0.4307106 :EIG00281: 0.4375784 0.4376201 0.4448306 0.4448515 0.5123542 :EIG00286: 0.5124291 0.5195025 0.5196595 0.5288979 0.5291897 :EIG00291: 0.5345902 0.5348380 0.5452979 0.5453006 0.5458137 :EIG00296: 0.5458447 0.6130799 0.6131427 0.6133104 0.6140166 :EIG00301: 0.6152605 0.6161508 0.6164252 0.6166615 0.6869540 :EIG00306: 0.6869618 0.6878637 0.6878900 0.7261954 0.7314317 :EIG00311: 0.7342954 0.7344423 0.7960468 0.8047315 0.8080914 :EIG00316: 0.8182062 0.8195190 0.8290803 0.8374508 0.8377016 :EIG00321: 0.8398526 0.8401449 0.8429359 0.8563675 0.8762349 :EIG00326: 0.8762727 0.8927944 0.8928671 0.9194921 0.9196012 :EIG00331: 0.9196863 0.9364186 0.9431326 0.9437022 0.9458468 :EIG00336: 0.9563395 0.9648349 0.9690636 0.9873293 0.9996739 :EIG00341: 0.9997530 0.9998237 1.0000705 1.0021883 1.0113442 :EIG00346: 1.0241215 1.0257109 1.0259309 1.0267940 1.0277126 :EIG00351: 1.0387026 1.0412159 1.0424728 1.0441975 1.0494654 :EIG00356: 1.0528408 1.0537042 1.0539617 1.0556482 1.0570880 :EIG00361: 1.0572946 1.0573375 1.0574051 1.0586399 1.0638794 :EIG00366: 1.0724369 1.0780592 1.0803789 1.0914782 1.0915693 :EIG00371: 1.1145281 1.1150265 1.1248335 1.1338361 1.1438124 :EIG00376: 1.1498764 1.1626002 1.1635536 1.1811563 1.1841497 :EIG00381: 1.1860011 1.1860600 1.1888299 1.1908362 1.1958390 :EIG00386: 1.1960591 1.2008186 1.2014694 1.2040892 1.2094951 :EIG00391: 1.2105033 1.2122307 1.2132705 1.2178411 1.2199103 :EIG00396: 1.2202020 1.2284155 1.2286608 1.2287383 1.2333687 :EIG00401: 1.2335907 1.2341898 1.2363588 1.2369458 1.2401828 :EIG00406: 1.2481706 1.2504301 1.2534153 1.2842845 1.2844307 :EIG00411: 1.3133154 1.3198185 1.3202327 1.3251385 1.3279068 :EIG00416: 1.3280639 1.3315947 1.3369040 1.3645852 1.3670184 :EIG00421: 1.3710381 1.3760207 1.3787692 1.3792307 1.3793166 :EIG00426: 1.4055657 1.4064564 1.4292580 1.4650460 1.4652913 :EIG00431: 1.4765602 1.4768142 1.4773602 1.4774572 1.4883958 :EIG00436: 1.4894229 1.4985711 1.5119508 1.5141749 1.5229997 :EIG00441: 1.5233313 1.5310771 1.5417939 1.5422798 1.5438449 :EIG00446: 1.5458400 1.5466605 1.5628377 1.5775875 1.5834958 :EIG00451: 1.5911510 1.5942246 1.6023114 1.6027369 1.6041220 :EIG00456: 1.6045718 1.6086775 1.6145009 1.6148411 1.6181834 :EIG00461: 1.6230940 1.6244777 1.6256915 1.6257973 1.6406802 :EIG00466: 1.6430879 1.6598766 1.6638185 1.6740857 1.6861975 :EIG00471: 1.6960012 1.6983797 1.7067872 1.7162939 1.7209721 :EIG00476: 1.7215505 1.7223298 1.7298129 1.7306407 1.7512979 :EIG00481: 1.7597844 1.7642688 1.7700261 1.8000346 1.8145254 :EIG00486: 1.8177600 1.8356538 1.8357441 1.8420216 1.8422387 :EIG00491: 1.8622699 1.8624578 1.8734218 1.8755103 1.8895594 :EIG00496: 1.9007423 1.9007856 1.9106139 1.9152704 1.9204253 :EIG00501: 1.9365839 1.9471904 1.9521717 1.9554593 1.9579498 :EIG00506: 1.9602925 1.9622789 1.9670228 1.9751666 1.9768729 :EIG00511: 1.9769729 2.0042205 2.0173621 2.0231547 2.0246521 :EIG00516: 2.0284363 2.0358608 2.0368279 2.0369163 2.0473642 :EIG00521: 2.0562738 2.0567780 2.0573033 2.0643952 2.0669492 :EIG00526: 2.0696376 2.0722463 2.0724897 2.0786979 2.0805299 :EIG00531: 2.0815087 2.0828617 2.0861061 2.0863401 2.0873932 :EIG00536: 2.0898818 2.0968687 2.0970529 2.1090907 2.1144168 :EIG00541: 2.1200119 2.1288541 2.1349998 2.1373696 2.1386841 :EIG00546: 2.1392860 2.1412121 2.1451132 2.1463427 2.1516127 :EIG00551: 2.1528887 2.1536435 2.1566919 2.1593826 2.1616827 :EIG00556: 2.1620852 2.1634715 2.1689046 2.1693223 2.1698202 :EIG00561: 2.1715489 2.1746186 2.1816127 2.1833664 2.1934592 :EIG00566: 2.1983930 2.1984361 2.2169316 2.2197595 2.2214889 :EIG00571: 2.2308950 2.2412441 2.2482776 2.2493977 2.2892128 :EIG00576: 2.2933958 2.2985947 2.3011317 2.3028343 2.3079148 :EIG00581: 2.3123351 2.3141517 2.3164975 2.3199003 2.3238525 :EIG00586: 2.3263524 2.3443349 2.3468960 2.3549924 2.3582979 :EIG00591: 2.3590338 2.3599179 2.3632884 2.3635057 2.3643128 :EIG00596: 2.3725952 2.3759700 2.3763770 2.3798126 2.3881271 :EIG00601: 2.3906784 2.3953229 2.4036914 2.4049583 2.4084812 :EIG00606: 2.4089483 2.4094812 2.4109247 2.4114637 2.4194806 :EIG00611: 2.4261996 2.4264717 2.4359715 2.4364893 2.4398426 :EIG00616: 2.4400967 2.4420434 2.4424386 2.4483959 2.4507584 :EIG00621: 2.4528562 2.4571048 2.4607047 2.4618152 2.4647688 :EIG00626: 2.4661850 2.4693216 2.4700032 2.4863409 2.4915412 :EIG00631: 2.4936458 2.4950397 2.4980260 2.5009647 2.5183993 :EIG00636: 2.5229041 2.5264645 2.5272377 2.5304473 2.5335955 :EIG00641: 2.5359943 2.5429838 2.5447310 2.5454488 2.5499013 :EIG00646: 2.5526163 2.5588133 2.5594655 2.5612754 2.5630871 :EIG00651: 2.5678892 2.5696886 2.5802039 2.5836009 2.5863823 :EIG00656: 2.5909896 2.6051930 2.6055810 2.6061359 2.6140893 :EIG00661: 2.6185708 2.6249388 2.6377808 2.6386203 2.6473619 :EIG00666: 2.6544149 2.6556768 2.6564530 2.6586200 2.6627945 :EIG00671: 2.6745861 2.6751533 2.6752139 2.6824728 2.6853697 :EIG00676: 2.6869703 2.6875769 2.6889610 2.7176556 2.7228997 :EIG00681: 2.7252648 2.7257444 2.7315516 2.7344826 2.7356313 :EIG00686: 2.7509831 2.7553459 2.7572000 2.7595454 2.7627144 :EIG00691: 2.7661683 2.7663026 2.7665210 2.7671560 2.7686928 :EIG00696: 2.7721750 2.7774400 2.7777790 2.7914427 2.7950807 :EIG00701: 2.7967912 2.8019828 2.8071624 2.8104123 2.8157525 :EIG00706: 2.8168382 2.8196362 2.8301439 2.8309218 2.8313333 :EIG00711: 2.8339503 2.8374079 2.8401940 2.8420033 2.8434735 :EIG00716: 2.8442136 2.8481878 2.8489409 2.8502988 2.8575372 :EIG00721: 2.8603799 2.8618132 2.8703881 2.8789163 2.8874698 :EIG00726: 2.8953338 2.8986165 2.8998488 2.9091506 2.9096018 :EIG00731: 2.9170248 2.9173443 2.9177840 2.9202391 2.9244664 :EIG00736: 2.9247340 2.9279126 2.9350113 2.9439162 2.9506678 :EIG00741: 2.9519606 2.9531757 2.9534985 2.9593230 2.9643522 :EIG00746: 2.9724564 2.9772688 2.9793419 2.9902809 2.9951483 :EIG00751: 3.0067601 3.0223558 3.0271859 3.0284935 3.0307067 :EIG00756: 3.0342680 3.0356052 3.0375095 3.0450934 3.0481588 :EIG00761: 3.0500024 3.0524448 3.0558317 3.0582902 3.0626413 :EIG00766: 3.0711298 3.0720835 3.0815906 3.0826308 3.0856340 :EIG00771: 3.0921732 3.0940246 3.0981080 3.1059644 3.1083101 :EIG00776: 3.1160335 3.1169683 3.1185043 3.1225287 3.1242046 :EIG00781: 3.1252451 3.1321138 3.1329079 3.1413657 3.1447615 :EIG00786: 3.1476671 3.1493806 3.1504181 3.1568416 3.1628456 :EIG00791: 3.1640128 3.1666786 3.1677709 3.1717358 3.1722966 :EIG00796: 3.1738765 3.1760645 3.1824774 3.1856114 3.1868234 :EIG00801: 3.1895034 3.1939789 3.1950938 3.2038492 3.2055375 :EIG00806: 3.2056327 3.2193488 3.2239130 3.2262872 3.2288222 :EIG00811: 3.2307648 3.2376452 3.2433925 3.2443296 3.2455826 :EIG00816: 3.2516443 3.2528577 3.2571380 3.2588823 3.2761158 :EIG00821: 3.2782998 3.2839761 3.2912891 3.2951016 3.2982841 :EIG00826: 3.3054000 3.3128643 3.3170994 3.3300571 3.3569167 :EIG00831: 3.3658691 3.3716592 3.3738786 3.3787778 3.3799152 :EIG00836: 3.3841367 3.3875408 3.3878698 3.3882343 3.3974265 :EIG00841: 3.4015910 3.4025107 3.4110602 3.4123874 3.4145814 :EIG00846: 3.4206238 3.4317885 3.4337268 3.4355475 3.4355513 :EIG00851: 3.4454774 3.4479136 3.4494542 3.4506895 3.4563170 :EIG00856: 3.4586539 3.4588124 3.4643699 3.4668042 3.4694363 :EIG00861: 3.4719263 3.4769545 3.4806994 3.4890141 3.4955752 :EIG00866: 3.4977115 3.5012424 3.5021766 3.5031440 3.5068744 :EIG00871: 3.5083564 3.5083617 3.5136010 3.5155425 3.5206921 :EIG00876: 3.5229678 3.5234537 3.5241361 3.5260901 3.5408042 :EIG00881: 3.5473253 3.5498269 3.5523273 3.5584306 3.5587793 :EIG00886: 3.5622752 3.5663665 3.5677980 3.5759877 3.5764855 :EIG00891: 3.5782931 3.5816033 3.5865015 3.5929442 3.5934253 :EIG00896: 3.6017940 3.6024649 3.6033626 3.6070034 3.6099851 :EIG00901: 3.6100561 3.6132275 3.6136679 3.6140249 3.6205072 :EIG00906: 3.6214274 3.6247340 3.6251428 3.6269869 3.6313735 :EIG00911: 3.6350278 3.6395451 3.6439480 3.6474131 3.6511731 :EIG00916: 3.6532300 3.6590294 3.6625988 3.6688392 3.6695167 :EIG00921: 3.6907387 3.6937144 3.6986346 3.7054974 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1.2094920 1.2105313 1.2105313 1.2122167 1.2122167 1.2132658 1.2132658 1.2178930 1.2178930 1.2197539 1.2197539 1.2203337 1.2203337 1.2284326 1.2284326 1.2284809 1.2284810 1.2287112 1.2287112 1.2329327 1.2329327 1.2336295 1.2336295 1.2345459 1.2345459 1.2363708 1.2363708 1.2370847 1.2370847 1.2401995 1.2401995 1.2483777 1.2483777 1.2503643 1.2503643 1.2536397 1.2536397 1.2840330 1.2840330 1.2844208 1.2844208 1.3132923 1.3132923 1.3198370 1.3198370 1.3201336 1.3201336 1.3251568 1.3251568 1.3273993 1.3273993 1.3283011 1.3283011 1.3316051 1.3316051 1.3369568 1.3369568 1.3645221 1.3645221 1.3669219 1.3669219 1.3710419 1.3710419 1.3759359 1.3759359 1.3787968 1.3787968 1.3790837 1.3790837 1.3793474 1.3793474 1.4054285 1.4054285 1.4063358 1.4063358 1.4292439 1.4292439 1.4638622 1.4638622 1.4640969 1.4640969 1.4765217 1.4765217 1.4767846 1.4767846 1.4774208 1.4774208 1.4775288 1.4775288 1.4868721 1.4868721 1.4886154 1.4886154 1.4982169 1.4982169 ******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.263603 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.055614.0457 1.0351 1.0352 1.0326 0.6818 1.2631 0.7046 1.2887 1.2889 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: 2.0247 -6.1687 5.8349 -3.0938 0.3729 -0.2363 14.0005 -3.6506 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: 0.1461 0.2234 0.1475 0.2522 4.6828 0.4369 0.0452 0.2760 QXX QXY QYY QZZ UP TO R :VZZ001: 0.00268 -0.00129 -0.00459 0.00192 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.263586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.055614.0457 1.0351 1.0352 1.0326 0.6818 1.2631 0.7046 1.2887 1.2889 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: 2.0247 -6.1687 5.8349 -3.0938 0.3725 -0.2365 14.0005 -3.6506 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: 0.1461 0.2236 0.1475 0.2518 4.6831 0.4368 0.0452 0.2756 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00241 0.00064 -0.00696 0.00455 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504480 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1608 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9135 -1.8998 5.2128 -0.5883 0.0117 -0.3671 0.0016 -0.5131 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: 0.0325 0.3127 0.1682 0.3248 0.1491 0.3048 0.0124 0.3082 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09576 -3.28549 3.11603 -6.21178 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504202 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9002 5.2130 -0.5885 0.0120 -0.3565 0.0017 -0.5089 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: 0.0327 0.3076 0.1678 0.3243 0.1483 0.3051 0.0124 0.3085 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09841 -3.25743 3.08776 -6.18617 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504357 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9135 -1.8997 5.2126 -0.5881 0.0116 -0.3676 0.0016 -0.5121 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: 0.0325 0.3123 0.1683 0.3249 0.1491 0.3047 0.0124 0.3083 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09707 3.28500 3.11387 -6.21094 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504087 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9135 -1.9001 5.2129 -0.5885 0.0120 -0.3566 0.0017 -0.5082 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: 0.0327 0.3085 0.1679 0.3247 0.1483 0.3057 0.0124 0.3085 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09970 3.25648 3.08582 -6.18552 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481447 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3125 1.1949 0.0105 0.0010 0.0004 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: 1.6395 -0.6873 0.1309 -0.1602 0.0028 -1.1615 0.0007 -1.5527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0333 0.2553 3.6598 0.2877 0.0109 0.4019 0.0026 0.4136 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67403 -0.04949 -3.69029 7.36432 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481504 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7907 0.0137 0.0033 1.3121 1.3121 1.1956 0.0105 0.0010 0.0004 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: 1.6396 -0.6875 0.1402 -0.1505 0.0028 -1.1600 0.0007 -1.5488 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: 0.0333 0.2544 3.6505 0.2846 0.0109 0.4014 0.0026 0.4133 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66072 -0.07821 -3.65385 7.31457 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481449 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3125 1.1948 0.0105 0.0010 0.0004 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: 1.6395 -0.6873 0.1303 -0.1609 0.0028 -1.1622 0.0007 -1.5529 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: 0.0333 0.2553 3.6604 0.2877 0.0109 0.4015 0.0026 0.4134 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67547 0.07843 -3.69103 7.36650 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481438 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7907 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6396 -0.6875 0.1402 -0.1506 0.0028 -1.1599 0.0007 -1.5479 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: 0.0333 0.2558 3.6505 0.2852 0.0109 0.4018 0.0026 0.4135 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66001 0.05157 -3.65633 7.31635 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611899 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8960 0.0362 0.0092 1.3000 1.3000 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6318 -0.7971 0.1942 -0.1842 0.0076 -1.3722 0.0018 -2.0995 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: 0.0353 0.2730 3.7018 0.2956 0.0286 0.4440 0.0074 0.4078 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10653 8.34806 3.10586 -6.21240 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611825 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8959 0.0362 0.0092 1.3000 1.3000 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6318 -0.7971 0.1943 -0.1841 0.0076 -1.3723 0.0018 -2.0995 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: 0.0353 0.2724 3.7016 0.2954 0.0286 0.4440 0.0074 0.4078 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10653 8.34732 3.10576 -6.21229 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.013493 :SUM : SUM OF EIGENVALUES = -751.149502446 :XSUM : SUM OF EIGENVALUES = -751.678996559 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3376342051 Phidc= 94.0447075949 Eimp-TrlogGimp= -43.128001278 Tr(Sigma*G)/2-Phidc= -50.7070733898 = 17.5627213269 sum_i Sigma_oo(i)*n(i)/2= 43.5774457769 *n/2= 44.2809917362 :EORB -29.8152118397 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.025261690 0.000000000 0.000000000 16.025261690 :1S 001: 1S -5586.623222440 Ry :2S 001: 2S -975.815056991 Ry :2PP001: 2P* -934.595472981 Ry :2P 001: 2P -814.950842709 Ry :3S 001: 3S -227.534827408 Ry :3PP001: 3P* -209.097131146 Ry :3P 001: 3P -182.897723213 Ry :3DD001: 3D* -152.169439467 Ry :3D 001: 3D -146.508734252 Ry :4S 001: 4S -47.830388457 Ry :4PP001: 4P* -40.054194715 Ry :4P 001: 4P -33.857719372 Ry :4DD001: 4D* -21.126198933 Ry :4D 001: 4D -19.976047394 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 15.100225019 0.000000000 0.000000000 -15.100225019 :1S 002: 1S -5586.623146064 Ry :2S 002: 2S -975.814978996 Ry :2PP002: 2P* -934.595395290 Ry :2P 002: 2P -814.950764824 Ry :3S 002: 3S -227.534752016 Ry :3PP002: 3P* -209.097055291 Ry :3P 002: 3P -182.897648392 Ry :3DD002: 3D* -152.169363150 Ry :3D 002: 3D -146.508658166 Ry :4S 002: 4S -47.830339534 Ry :4PP002: 4P* -40.054146221 Ry :4P 002: 4P -33.857674877 Ry :4DD002: 4D* -21.126155413 Ry :4D 002: 4D -19.976005104 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 62.480247905 0.000000000 0.000000000 -62.480247905 :1S 003: 1S -1169.798030064 Ry :2S 003: 2S -157.408743695 Ry :2PP003: 2P* -143.146985129 Ry :2P 003: 2P -138.118976991 Ry :3S 003: 3S -23.407752984 Ry :3PP003: 3P* -18.228974683 Ry :3P 003: 3P -17.458217052 Ry :3DD003: 3D* -8.371374457 Ry :3D 003: 3D -8.236882496 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 72.343486970 0.000000000 0.000000000 -72.343486970 :1S 004: 1S -1169.798284724 Ry :2S 004: 2S -157.409016667 Ry :2PP004: 2P* -143.147256375 Ry :2P 004: 2P -138.119248578 Ry :3S 004: 3S -23.408031206 Ry :3PP004: 3P* -18.229253106 Ry :3P 004: 3P -17.458495760 Ry :3DD004: 3D* -8.371654435 Ry :3D 004: 3D -8.237162577 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 62.077702401 0.000000000 0.000000000 -62.077702401 :1S 005: 1S -1169.797805538 Ry :2S 005: 2S -157.408530068 Ry :2PP005: 2P* -143.146769792 Ry :2P 005: 2P -138.118761947 Ry :3S 005: 3S -23.407555372 Ry :3PP005: 3P* -18.228777031 Ry :3P 005: 3P -17.458019898 Ry :3DD005: 3D* -8.371177318 Ry :3D 005: 3D -8.236685540 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 72.281919111 0.000000000 0.000000000 -72.281919111 :1S 006: 1S -1169.798231127 Ry :2S 006: 2S -157.408962998 Ry :2PP006: 2P* -143.147202765 Ry :2P 006: 2P -138.119194956 Ry :3S 006: 3S -23.407974635 Ry :3PP006: 3P* -18.229196558 Ry :3P 006: 3P -17.458439119 Ry :3DD006: 3D* -8.371598007 Ry :3D 006: 3D -8.237106119 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.182979044 0.000000000 0.000000000 -274.182979044 :1S 007: 1S -36.558584182 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.417609584 0.000000000 0.000000000 -273.417609584 :1S 008: 1S -36.558838942 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.223938383 0.000000000 0.000000000 -274.223938383 :1S 009: 1S -36.558564937 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.440298213 0.000000000 0.000000000 -273.440298213 :1S 010: 1S -36.558778630 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.432883315 153.745980690 -153.743771190 -1.443948944 :1S 011: 1S -36.613686796 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.443761665 153.752434293 -153.753144948 1.396013776 :1S 012: 1S -36.613647134 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980429 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7701.994834 0.000000 5496468.678296 5504170.673129 :RTO002: 2 7701.983366 0.000000 5496468.653054 5504170.636420 :RTO003: 3 163.909862 0.000000 72195.828532 72359.738394 :RTO004: 4 163.933129 0.000000 72195.827504 72359.760634 :RTO005: 5 163.907381 0.000000 72195.827530 72359.734911 :RTO006: 6 163.932587 0.000000 72195.827641 72359.760227 :RTO007: 7 15.099613 0.000000 304.081827 319.181440 :RTO008: 8 15.100834 0.000000 304.081782 319.182616 :RTO009: 9 15.099803 0.000000 304.081856 319.181660 :RTO010: 10 15.100884 0.000000 304.081770 319.182654 :RTO011: 11 14.906735 0.000000 304.063129 318.969864 :RTO012: 12 14.906640 0.000000 304.063088 318.969728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3438475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2635898 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2635727 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042846 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040067 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041615 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038912 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814470 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815041 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4814494 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814380 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6118995 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6118246 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01102 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3426365 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2629264 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2629249 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041167 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039016 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042421 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039218 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816505 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815669 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816275 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815646 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114631 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114858 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004660 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001652 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000934 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000743 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000369 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0002465 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000698 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0002009 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001424 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0005161 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0003914 :DIS : CHARGE DISTANCE ( 0.0005161 for atom 11 spin 1) 0.0002699 :BIG check (qbig,qrms,qtot) 0.172D-03 0.227D-03 0.270D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.828053942325663E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89457 DISTAN 0.337D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.627D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.198D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Bounds 0.502D-01 0.200D+00 0.264D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 1.982 RED 1.301 PRED 0.456 NEXT 0.379 :INFO : DMIXM and Projections 0.502D-01 0.379D+00 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.446D-03 ANGLE= 53.3 DEGREES :DIRB : |BROYD|= 0.336D-02 |PRATT|= 0.913D-03 ANGLE= 74.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3441979 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2626617 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2626694 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041948 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040003 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041542 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038998 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816296 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815846 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816348 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815823 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114910 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114785 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.58758337 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.378 0.000 0.000 -4.378 partial forces :FOR002: 2.ATOM 3.796 0.000 0.000 3.796 partial forces :FOR003: 3.ATOM 4.295 0.000 0.000 -4.295 partial forces :FOR004: 4.ATOM 4.547 0.000 0.000 -4.547 partial forces :FOR005: 5.ATOM 4.416 0.000 0.000 -4.416 partial forces :FOR006: 6.ATOM 4.612 0.000 0.000 -4.612 partial forces :FOR007: 7.ATOM 90.016 0.000 0.000 90.016 partial forces :FOR008: 8.ATOM 89.231 0.000 0.000 89.231 partial forces :FOR009: 9.ATOM 90.106 0.000 0.000 90.106 partial forces :FOR010: 10.ATOM 89.242 0.000 0.000 89.242 partial forces :FOR011: 11.ATOM 78.667 -55.625 55.623 0.706 partial forces :FOR012: 12.ATOM 78.633 -55.601 55.600 -0.606 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.378 partial forces :FCA002: 2.ATOM 0.000 0.000 3.796 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.295 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.547 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.416 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.612 partial forces :FCA007: 7.ATOM 0.000 0.000 90.016 partial forces :FCA008: 8.ATOM 0.000 0.000 89.231 partial forces :FCA009: 9.ATOM 0.000 0.000 90.106 partial forces :FCA010: 10.ATOM 0.000 0.000 89.242 partial forces :FCA011: 11.ATOM -55.625 55.623 0.706 partial forces :FCA012: 12.ATOM -55.601 55.600 -0.606 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.378481930 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 3.796454993 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.295211085 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.547178534 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.416101193 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.612304171 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.016053828 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.230804668 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.106186292 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.242096778 partial forces :FGL011: 11.ATOM -55.624720978 55.622642204 0.706038975 partial forces :FGL012: 12.ATOM -55.601203601 55.599992856 -0.605983574 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84041E-01 :EFG001: EFG = -0.59507 *10**21 V / m**2 V20 TOT/SRF= -0.51535 -0.09881 V22 TOT/SRF= 0.00344 0.00003 V22M TOT/SRF= -0.00268 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30097 -0.00268 0.00000 0.30190 0.00000 0.00000 -0.00268 0.29410 0.00000 0.00000 0.29318 0.00000 0.00000 0.00000 -0.59507 0.00000 0.00000 -0.59507 MAIN DIRECTIONS OF THE EFG 1.0000 0.3435 0.0000 -0.3435 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 19.0 :ETA001: ASYMM. ETA = 0.01465 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84037E-01 :EFG002: EFG = -0.59332 *10**21 V / m**2 V20 TOT/SRF= -0.51383 -0.09881 V22 TOT/SRF= 0.00521 0.00002 V22M TOT/SRF= 0.00117 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30187 0.00117 0.00000 0.30200 0.00000 0.00000 0.00117 0.29145 0.00000 0.00000 0.29132 0.00000 0.00000 0.00000 -0.59332 0.00000 0.00000 -0.59332 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1105 0.0000 0.1105 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 6.3 :ETA002: ASYMM. ETA = 0.01800 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25192E+00 :EFG003: EFG = 6.42189 *10**21 V / m**2 V20 TOT/SRF= -5.39435 -0.03089 V22 TOT/SRF= -0.01006 -0.00007 V22M TOT/SRF= -3.30745 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10437 -3.30745 0.00000 -0.19304 0.00000 0.00000 -3.30745 3.12448 0.00000 0.00000 6.42189 0.00000 0.00000 0.00000 -6.22885 0.00000 0.00000 -6.22885 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9970 0.0000 0.9970 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93988 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25165E+00 :EFG004: EFG = 6.38170 *10**21 V / m**2 V20 TOT/SRF= -5.37540 -0.03091 V22 TOT/SRF= 0.00533 0.00007 V22M TOT/SRF= -3.27821 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10882 -3.27821 0.00000 6.38170 0.00000 0.00000 -3.27821 3.09816 0.00000 0.00000 -0.17473 0.00000 0.00000 0.00000 -6.20697 0.00000 0.00000 -6.20697 MAIN DIRECTIONS OF THE EFG 1.0000 0.9984 0.0000 -0.9984 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94524 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25187E+00 :EFG005: EFG = 6.42214 *10**21 V / m**2 V20 TOT/SRF= -5.39510 -0.03091 V22 TOT/SRF= -0.00850 -0.00007 V22M TOT/SRF= 3.30727 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10636 3.30727 0.00000 -0.19242 0.00000 0.00000 3.30727 3.12336 0.00000 0.00000 6.42214 0.00000 0.00000 0.00000 -6.22972 0.00000 0.00000 -6.22972 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94008 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25157E+00 :EFG006: EFG = 6.38118 *10**21 V / m**2 V20 TOT/SRF= -5.37605 -0.03091 V22 TOT/SRF= 0.00719 0.00008 V22M TOT/SRF= 3.27731 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11105 3.27731 0.00000 6.38118 0.00000 0.00000 3.27731 3.09667 0.00000 0.00000 -0.17345 0.00000 0.00000 0.00000 -6.20773 0.00000 0.00000 -6.20773 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94564 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69546E+00 :EFG007: EFG = 8.06184 *10**21 V / m**2 V20 TOT/SRF= 6.98176 0.56491 V22 TOT/SRF= 0.00893 -0.00001 V22M TOT/SRF= -0.05016 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02199 -0.05016 0.00000 -3.97997 0.00000 0.00000 -0.05016 -4.03985 0.00000 0.00000 -4.08187 0.00000 0.00000 0.00000 8.06184 0.00000 0.00000 8.06184 MAIN DIRECTIONS OF THE EFG 1.0000 0.8377 0.0000 -0.8377 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.0 :ETA007: ASYMM. ETA = 0.01264 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69525E+00 :EFG008: EFG = 8.01363 *10**21 V / m**2 V20 TOT/SRF= 6.94001 0.56449 V22 TOT/SRF= -0.00428 0.00007 V22M TOT/SRF= -0.07934 -0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01109 -0.07934 0.00000 -4.08627 0.00000 0.00000 -0.07934 -4.00253 0.00000 0.00000 -3.92735 0.00000 0.00000 0.00000 8.01363 0.00000 0.00000 8.01363 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9475 0.0000 0.9475 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.5 :ETA008: ASYMM. ETA = 0.01983 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69542E+00 :EFG009: EFG = 8.06049 *10**21 V / m**2 V20 TOT/SRF= 6.98059 0.56488 V22 TOT/SRF= 0.00890 -0.00002 V22M TOT/SRF= 0.07951 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02134 0.07951 0.00000 -3.95024 0.00000 0.00000 0.07951 -4.03915 0.00000 0.00000 -4.11025 0.00000 0.00000 0.00000 8.06049 0.00000 0.00000 8.06049 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8943 0.0000 0.8943 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.8 :ETA009: ASYMM. ETA = 0.01985 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69520E+00 :EFG010: EFG = 8.01213 *10**21 V / m**2 V20 TOT/SRF= 6.93871 0.56447 V22 TOT/SRF= -0.00305 0.00010 V22M TOT/SRF= 0.05198 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00911 0.05198 0.00000 -4.05813 0.00000 0.00000 0.05198 -4.00301 0.00000 0.00000 -3.95400 0.00000 0.00000 0.00000 8.01213 0.00000 0.00000 8.01213 MAIN DIRECTIONS OF THE EFG 1.0000 0.9430 0.0000 -0.9430 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.3 :ETA010: ASYMM. ETA = 0.01300 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54900E+00 :EFG011: EFG = 12.85352 *10**21 V / m**2 V20 TOT/SRF= -5.99476 -0.55163 V22 TOT/SRF= 0.00033 -0.00000 V22M TOT/SRF= 9.39235 0.95603 V21 TOT/SRF= 0.05691 0.00068 V21M TOT/SRF= -0.11813 -0.00157 3.46141 9.39235 0.05691 12.85352 0.00000 0.00000 9.39235 3.46074 -0.11813 0.00000 -5.91605 0.00000 0.05691 -0.11813 -6.92215 0.00000 0.00000 -6.93747 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0854 1.0000 -0.9995 0.0885 -0.0031 0.1739 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07947 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54899E+00 :EFG012: EFG = 12.85335 *10**21 V / m**2 V20 TOT/SRF= -5.99525 -0.55163 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39191 0.95602 V21 TOT/SRF= -0.05880 -0.00071 V21M TOT/SRF= 0.11564 0.00156 3.46171 9.39191 -0.05880 12.85335 0.00000 0.00000 9.39191 3.46101 0.11564 0.00000 -6.93790 0.00000 -0.05880 0.11564 -6.92272 0.00000 0.00000 -5.91544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0851 1.0000 1.0000 -0.0880 -0.9995 0.0029 1.0000 -0.1731 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07955 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.864692085 0.000000000 0.000000000 -20.864692085 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.944260093 0.000000000 0.000000000 20.944260093 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.678055099 0.000000000 0.000000000 56.678055099 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.172981123 0.000000000 0.000000000 66.172981123 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.736785367 0.000000000 0.000000000 56.736785367 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.421819757 0.000000000 0.000000000 66.421819757 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.590232085 0.000000000 0.000000000 364.590232085 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 363.013548139 0.000000000 0.000000000 363.013548139 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.554938442 0.000000000 0.000000000 364.554938442 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.947003420 0.000000000 0.000000000 362.947003420 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.492295804 -209.643166106 209.652785674 1.770264147 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.488378473 -209.651662604 209.637953620 -1.862079101 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230718E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230718E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230733E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230733E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505411E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505411E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502079E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502079E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505348E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505348E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502011E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502011E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467014E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467014E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490774E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490774E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467307E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467307E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491530E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491530E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347504E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347504E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347491E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347491E-02 :DEN : DENSITY INTEGRAL = -154649.65357995 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65279 0.65279 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05619 -1.05617 :VZERO:v0,v0c,v0x 0.18812 0.65279 -0.46468 v5,v5c,v5x 0.18812 0.65279 -0.46468 :VZERY:v0,v0c,v0x -1.99233 -1.05619 -0.93615 v5,v5c,v5x -1.99232 -1.05617 -0.93615 :VZERX:v0,v0c,v0x -0.09591 0.50962 -0.60553 v5,v5c,v5x -0.09591 0.50962 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3085 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1647 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 152 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6557 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 141 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3085 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 155 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1647 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 151 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0003: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 177 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 168 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6345 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 199 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 203 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7350 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 199 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2722600 -6.2722582 -6.2722566 -6.2722564 -6.2719500 :EIG00006: -6.2719499 -6.2719492 -6.2719492 -3.6591042 -3.6590994 :EIG00011: -3.6590970 -3.6590946 -3.6590899 -3.6590890 -3.6590798 :EIG00016: -3.6590676 -3.6590306 -3.6590227 -3.6590137 -3.6590117 :EIG00021: -3.6590071 -3.6590014 -3.6589954 -3.6589931 -3.6573717 :EIG00026: -3.6573290 -3.6573192 -3.6572964 -3.6572670 -3.6572664 :EIG00031: -3.6572621 -3.6572405 -3.6513478 -3.6513474 -3.6513304 :EIG00036: -3.6513223 -3.6512820 -3.6512749 -3.6512589 -3.6512547 :EIG00041: -3.6504398 -3.6504303 -3.6504185 -3.6504182 -3.6504128 :EIG00046: -3.6504096 -3.6504081 -3.6503989 -3.6503792 -3.6503628 :EIG00051: -3.6503536 -3.6503518 -3.6503453 -3.6503426 -3.6503396 :EIG00056: -3.6503354 -3.6411921 -3.6411879 -3.6411838 -3.6411797 :EIG00061: -3.6411310 -3.6411286 -3.6411255 -3.6411181 -3.1013508 :EIG00066: -3.1013451 -3.1013242 -3.1013214 -3.1013116 -3.1013063 :EIG00071: -3.1013048 -3.1013024 -3.0999124 -3.0999033 -3.0998887 :EIG00076: -3.0998868 -3.0998860 -3.0998791 -3.0998680 -3.0998544 :EIG00081: -3.0898874 -3.0898683 -3.0898638 -3.0898609 -3.0898005 :EIG00086: -3.0898004 -3.0897870 -3.0897869 -1.9094663 -1.9091659 :EIG00091: -1.9086501 -1.9081876 -1.9053090 -1.9048580 -1.9044390 :EIG00096: -1.9043595 -1.9042888 -1.9042733 -1.9041671 -1.9039410 :EIG00101: -1.9031803 -1.9031776 -1.9031752 -1.9031741 -0.8799226 :EIG00106: -0.8790757 -0.8778943 -0.8770736 -0.8159693 -0.8159675 :EIG00111: -0.8158796 -0.8158766 -0.7858669 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-0.0247588 :EIG00191: -0.0247341 -0.0247207 0.0718562 0.0718579 0.0733745 :EIG00196: 0.0733888 0.1553956 0.1554083 0.1564084 0.1564563 :EIG00201: 0.1583910 0.1584310 0.1594170 0.1594247 0.1845302 :EIG00206: 0.1847642 0.1867060 0.1890423 0.1927414 0.1927427 :EIG00211: 0.1962526 0.1962534 0.2040388 0.2042544 0.2048917 :EIG00216: 0.2056317 0.2082884 0.2086452 0.2092191 0.2096569 :EIG00221: 0.2447721 0.2538341 0.2640823 0.2683542 0.2893233 :EIG00226: 0.2894745 0.2898145 0.2899946 0.2905372 0.2909197 :EIG00231: 0.2915601 0.2929852 0.3313714 0.3318849 0.3356295 :EIG00236: 0.3372312 0.3497008 0.3503954 0.3514339 0.3523266 :EIG00241: 0.3587068 0.3587358 0.3616351 0.3618024 0.3618091 :EIG00246: 0.3631146 0.3638117 0.3644971 0.3654254 0.3665928 :EIG00251: 0.3752731 0.3823393 0.3827479 0.3829393 0.3838368 :EIG00256: 0.3843096 0.3904289 0.3944136 0.3957135 0.3965825 :EIG00261: 0.3983014 0.3991548 0.4003385 0.4010907 0.4018924 :EIG00266: 0.4033400 0.4136341 0.4166304 0.4171300 0.4195785 :EIG00271: 0.4216684 0.4220113 0.4230023 0.4232544 0.4258909 :EIG00276: 0.4259539 0.4260204 0.4262616 0.4300289 0.4307199 :EIG00281: 0.4375856 0.4376258 0.4448364 0.4448564 0.5122972 :EIG00286: 0.5123727 0.5194445 0.5196022 0.5288378 0.5291305 :EIG00291: 0.5345287 0.5347771 0.5451786 0.5451813 0.5456947 :EIG00296: 0.5457256 0.6129711 0.6130331 0.6132017 0.6139072 :EIG00301: 0.6151499 0.6160404 0.6163136 0.6165500 0.6868330 :EIG00306: 0.6868410 0.6877434 0.6877695 0.7260964 0.7313236 :EIG00311: 0.7341814 0.7343273 0.7960761 0.8047608 0.8080971 :EIG00316: 0.8182223 0.8195470 0.8290650 0.8373557 0.8377270 :EIG00321: 0.8397575 0.8400510 0.8428851 0.8563993 0.8762594 :EIG00326: 0.8762971 0.8928188 0.8928914 0.9195137 0.9196256 :EIG00331: 0.9197107 0.9364407 0.9431583 0.9437278 0.9458513 :EIG00336: 0.9563612 0.9648439 0.9690845 0.9873408 0.9996900 :EIG00341: 0.9997690 0.9998397 1.0000866 1.0021966 1.0113611 :EIG00346: 1.0241306 1.0256165 1.0258365 1.0266996 1.0276120 :EIG00351: 1.0387232 1.0412376 1.0424985 1.0442223 1.0494813 :EIG00356: 1.0528662 1.0537312 1.0539879 1.0556684 1.0571054 :EIG00361: 1.0573129 1.0573550 1.0574239 1.0586648 1.0639027 :EIG00366: 1.0724573 1.0780621 1.0803973 1.0914928 1.0915833 :EIG00371: 1.1145445 1.1150423 1.1248560 1.1338576 1.1438331 :EIG00376: 1.1498969 1.1626201 1.1635733 1.1811807 1.1841726 :EIG00381: 1.1860284 1.1860792 1.1888539 1.1908605 1.1958671 :EIG00386: 1.1960873 1.2008441 1.2014952 1.2041183 1.2095227 :EIG00391: 1.2105310 1.2122609 1.2132986 1.2178578 1.2199399 :EIG00396: 1.2202291 1.2284332 1.2286914 1.2287688 1.2333965 :EIG00401: 1.2336186 1.2342148 1.2363735 1.2369507 1.2402050 :EIG00406: 1.2481896 1.2504514 1.2534389 1.2843031 1.2844483 :EIG00411: 1.3132964 1.3198368 1.3202509 1.3251574 1.3279234 :EIG00416: 1.3280826 1.3315849 1.3369225 1.3646072 1.3670397 :EIG00421: 1.3710401 1.3760415 1.3787927 1.3792516 1.3793401 :EIG00426: 1.4055847 1.4064756 1.4292692 1.4650605 1.4653058 :EIG00431: 1.4765142 1.4767679 1.4773131 1.4774101 1.4884100 :EIG00436: 1.4894366 1.4985690 1.5119651 1.5141896 1.5230139 :EIG00441: 1.5233456 1.5310691 1.5417893 1.5422752 1.5438364 :EIG00446: 1.5458301 1.5466694 1.5628194 1.5775780 1.5835011 :EIG00451: 1.5911638 1.5942336 1.6023085 1.6027452 1.6041252 :EIG00456: 1.6045647 1.6086592 1.6144808 1.6148272 1.6181658 :EIG00461: 1.6230717 1.6244574 1.6256768 1.6257834 1.6406838 :EIG00466: 1.6430927 1.6598772 1.6638197 1.6740995 1.6862104 :EIG00471: 1.6960144 1.6983913 1.7067933 1.7163083 1.7209888 :EIG00476: 1.7215674 1.7223418 1.7298170 1.7306575 1.7512942 :EIG00481: 1.7597917 1.7642834 1.7700348 1.8000592 1.8145264 :EIG00486: 1.8177640 1.8356466 1.8357378 1.8420163 1.8422343 :EIG00491: 1.8622687 1.8624579 1.8734191 1.8755047 1.8895676 :EIG00496: 1.9007511 1.9007944 1.9106147 1.9152707 1.9204263 :EIG00501: 1.9365802 1.9471877 1.9521697 1.9554524 1.9579447 :EIG00506: 1.9602842 1.9622722 1.9670185 1.9751603 1.9768658 :EIG00511: 1.9769653 2.0042302 2.0173716 2.0231533 2.0246519 :EIG00516: 2.0284334 2.0358662 2.0368342 2.0369276 2.0473783 :EIG00521: 2.0562681 2.0567737 2.0573178 2.0644047 2.0669614 :EIG00526: 2.0696522 2.0722496 2.0724890 2.0787104 2.0805348 :EIG00531: 2.0815186 2.0828755 2.0861029 2.0863505 2.0874042 :EIG00536: 2.0898911 2.0968729 2.0970709 2.1091037 2.1144307 :EIG00541: 2.1200014 2.1288478 2.1349812 2.1373769 2.1386895 :EIG00546: 2.1392933 2.1412162 2.1451190 2.1463424 2.1516158 :EIG00551: 2.1528962 2.1536354 2.1567068 2.1593962 2.1616669 :EIG00556: 2.1620961 2.1634826 2.1689158 2.1693349 2.1698371 :EIG00561: 2.1715583 2.1746318 2.1816211 2.1833719 2.1934740 :EIG00566: 2.1983971 2.1984395 2.2169436 2.2197668 2.2214960 :EIG00571: 2.2308844 2.2412602 2.2482910 2.2494106 2.2892325 :EIG00576: 2.2933963 2.2986018 2.3011386 2.3028443 2.3079164 :EIG00581: 2.3123435 2.3141615 2.3165063 2.3199026 2.3238575 :EIG00586: 2.3263611 2.3443386 2.3468980 2.3550007 2.3583204 :EIG00591: 2.3590506 2.3599315 2.3632985 2.3635223 2.3643240 :EIG00596: 2.3726086 2.3759768 2.3763951 2.3798260 2.3881418 :EIG00601: 2.3906956 2.3953248 2.4036999 2.4049697 2.4084864 :EIG00606: 2.4089646 2.4094887 2.4109336 2.4114820 2.4194964 :EIG00611: 2.4262004 2.4264855 2.4359786 2.4364936 2.4398546 :EIG00616: 2.4401135 2.4420491 2.4424459 2.4484058 2.4507638 :EIG00621: 2.4528626 2.4571066 2.4607078 2.4618225 2.4647730 :EIG00626: 2.4662013 2.4693277 2.4700177 2.4863521 2.4915544 :EIG00631: 2.4936476 2.4950421 2.4980291 2.5009663 2.5184030 :EIG00636: 2.5229186 2.5264595 2.5272406 2.5304560 2.5336105 :EIG00641: 2.5360088 2.5429996 2.5447460 2.5454648 2.5499167 :EIG00646: 2.5526293 2.5588265 2.5594759 2.5612873 2.5631090 :EIG00651: 2.5679124 2.5696959 2.5802201 2.5836160 2.5863957 :EIG00656: 2.5910069 2.6052083 2.6055934 2.6061487 2.6141058 :EIG00661: 2.6185918 2.6249408 2.6377903 2.6386379 2.6473667 :EIG00666: 2.6544247 2.6556858 2.6564603 2.6586206 2.6628117 :EIG00671: 2.6745952 2.6751620 2.6752206 2.6824849 2.6853812 :EIG00676: 2.6869863 2.6875746 2.6889593 2.7176567 2.7228853 :EIG00681: 2.7252602 2.7257400 2.7315575 2.7344855 2.7356291 :EIG00686: 2.7509899 2.7553462 2.7572078 2.7595401 2.7627362 :EIG00691: 2.7661835 2.7662961 2.7665394 2.7671515 2.7686821 :EIG00696: 2.7721647 2.7774320 2.7777789 2.7914301 2.7950729 :EIG00701: 2.7967945 2.8019821 2.8071609 2.8104056 2.8157462 :EIG00706: 2.8168140 2.8196145 2.8301421 2.8309198 2.8313202 :EIG00711: 2.8339511 2.8374029 2.8401807 2.8419863 2.8434715 :EIG00716: 2.8442154 2.8481852 2.8489112 2.8502925 2.8575103 :EIG00721: 2.8603871 2.8617953 2.8703866 2.8789183 2.8874814 :EIG00726: 2.8953371 2.8986116 2.8998515 2.9091382 2.9095951 :EIG00731: 2.9169965 2.9173220 2.9177844 2.9202358 2.9244694 :EIG00736: 2.9247284 2.9279025 2.9350184 2.9439034 2.9506643 :EIG00741: 2.9519730 2.9531676 2.9534923 2.9593034 2.9643320 :EIG00746: 2.9724606 2.9772568 2.9793420 2.9902722 2.9951390 :EIG00751: 3.0067580 3.0223418 3.0271968 3.0284803 3.0306816 :EIG00756: 3.0342668 3.0356036 3.0375098 3.0450871 3.0481545 :EIG00761: 3.0499849 3.0524356 3.0558259 3.0582890 3.0626387 :EIG00766: 3.0711217 3.0720762 3.0815914 3.0826225 3.0856250 :EIG00771: 3.0921658 3.0940132 3.0980800 3.1059639 3.1083021 :EIG00776: 3.1160241 3.1169530 3.1184935 3.1225254 3.1242086 :EIG00781: 3.1252506 3.1321218 3.1329112 3.1413637 3.1447631 :EIG00786: 3.1476673 3.1493826 3.1504065 3.1568352 3.1628280 :EIG00791: 3.1639964 3.1666550 3.1677651 3.1717104 3.1722961 :EIG00796: 3.1738690 3.1760611 3.1824761 3.1855852 3.1867984 :EIG00801: 3.1894941 3.1939755 3.1950922 3.2038461 3.2055313 :EIG00806: 3.2056315 3.2193486 3.2239141 3.2262822 3.2288207 :EIG00811: 3.2307635 3.2376413 3.2434004 3.2443375 3.2455921 :EIG00816: 3.2516446 3.2528621 3.2571481 3.2588912 3.2761157 :EIG00821: 3.2782896 3.2839820 3.2912916 3.2951016 3.2982763 :EIG00826: 3.3054048 3.3128689 3.3171015 3.3300375 3.3569202 :EIG00831: 3.3658721 3.3716480 3.3738715 3.3787584 3.3799007 :EIG00836: 3.3841118 3.3875315 3.3878717 3.3882328 3.3974298 :EIG00841: 3.4015948 3.4025110 3.4110464 3.4123694 3.4145745 :EIG00846: 3.4206282 3.4317846 3.4337218 3.4355373 3.4355515 :EIG00851: 3.4454587 3.4479059 3.4494499 3.4506835 3.4563092 :EIG00856: 3.4586627 3.4588082 3.4643703 3.4667978 3.4694333 :EIG00861: 3.4719268 3.4769477 3.4807021 3.4890149 3.4955839 :EIG00866: 3.4977142 3.5012413 3.5021762 3.5031475 3.5068809 :EIG00871: 3.5083568 3.5083650 3.5135914 3.5155480 3.5206979 :EIG00876: 3.5229674 3.5234542 3.5241477 3.5260850 3.5408126 :EIG00881: 3.5473274 3.5498261 3.5523274 3.5584406 3.5587768 :EIG00886: 3.5622720 3.5663656 3.5678011 3.5759904 3.5764790 :EIG00891: 3.5782930 3.5816053 3.5864990 3.5929427 3.5934247 :EIG00896: 3.6017878 3.6024544 3.6033513 3.6069974 3.6099827 :EIG00901: 3.6100496 3.6132312 3.6136646 3.6140201 3.6205064 :EIG00906: 3.6214299 3.6247288 3.6251308 3.6270006 3.6313784 :EIG00911: 3.6350358 3.6395450 3.6439448 3.6474221 3.6511782 :EIG00916: 3.6532428 3.6590343 3.6626047 3.6688494 3.6695332 :EIG00921: 3.6907354 3.6937136 3.6986210 3.7055010 3.7087709 :EIG00926: 3.7105935 3.7130663 3.7140000 3.7168898 3.7176630 :EIG00931: 3.7235031 3.7266391 3.7326569 3.7343049 3.7433075 :EIG00936: 3.7514339 3.7517794 3.7543262 3.7611269 3.7612000 :EIG00941: 3.7632692 3.7660884 3.7670812 3.7698333 3.7760173 :EIG00946: 3.7779263 3.7797102 3.7809250 3.7884294 3.7905543 :EIG00951: 3.7970442 3.7980908 3.8015881 3.8043217 3.8064083 :EIG00956: 3.8065193 3.8073068 3.8199801 3.8203220 3.8205123 :EIG00961: 3.8232178 3.8238268 3.8278104 3.8304038 3.8415517 :EIG00966: 3.8420912 3.8433587 3.8483950 3.8505855 3.8543175 :EIG00971: 3.8559560 3.8575108 3.8624291 3.8631420 3.8694642 :EIG00976: 3.8706857 3.8737541 3.8740990 3.8784368 3.8798107 :EIG00981: 3.8839810 3.8863378 3.8897731 3.8927615 3.8932237 :EIG00986: 3.8976672 3.9059259 3.9119297 3.9137015 3.9157525 :EIG00991: 3.9162260 3.9173501 3.9199860 3.9209719 3.9232302 :EIG00996: 3.9233238 3.9346368 3.9364618 3.9400180 3.9400319 :EIG01001: 3.9401470 3.9473083 3.9501446 3.9544338 3.9572364 :EIG01006: 3.9640736 3.9665621 3.9674889 3.9732191 3.9742400 :EIG01011: 3.9764966 3.9785431 3.9811071 3.9815212 3.9824516 :EIG01016: 3.9924734 3.9943857 3.9982559 3.9992205 4.0174648 :EIG01021: 4.0186925 4.0192037 4.0219543 4.0236038 4.0264702 :EIG01026: 4.0292851 4.0339655 4.0363078 4.0458401 4.0500725 :EIG01031: 4.0511435 4.0521253 4.0579225 4.0624261 4.0631437 :EIG01036: 4.0675072 4.0743409 4.0748478 4.0821591 4.0843783 :EIG01041: 4.0863853 4.0875229 4.0878566 4.0911746 4.0946120 :EIG01046: 4.1040434 4.1075237 4.1097359 4.1106059 4.1106310 :EIG01051: 4.1177666 4.1254373 4.1288115 4.1345851 4.1443014 :EIG01056: 4.1461981 4.1493601 4.1547757 4.1593964 4.1656045 :EIG01061: 4.1704480 4.1746587 4.1802756 4.1820816 4.1839732 :EIG01066: 4.1900029 4.1920410 4.1954163 4.1978338 4.1985942 :EIG01071: 4.2051263 4.2095270 4.2141764 4.2159678 4.2200784 :EIG01076: 4.2207119 4.2212469 4.2379876 4.2496291 4.2499605 :EIG01081: 4.2590092 4.2646652 4.2660331 4.2702517 4.2728487 :EIG01086: 4.2765049 4.2770966 4.2808871 4.2854941 4.2885042 :EIG01091: 4.2905929 4.2944795 4.2982066 4.2984985 4.3020933 :EIG01096: 4.3033760 4.3051491 4.3201860 4.3251413 4.3302277 :EIG01101: 4.3303983 4.3354207 4.3404690 4.3425035 4.3453841 :EIG01106: 4.3459944 4.3521621 4.3626960 4.3663625 4.3667542 :EIG01111: 4.3680914 4.3718783 4.3758060 4.3812004 4.3829557 :EIG01116: 4.3896487 4.3974124 4.3974360 4.4002548 4.4018824 :EIG01121: 4.4040530 4.4056820 4.4085242 4.4160263 4.4206974 :EIG01126: 4.4253287 4.4270031 4.4276182 4.4287370 4.4302182 :EIG01131: 4.4345244 4.4352408 4.4412773 4.4435407 4.4450843 :EIG01136: 4.4505988 4.4509697 4.4510089 4.4530660 4.4609578 :EIG01141: 4.4630944 4.4647573 4.4654104 4.4668401 4.4714013 :EIG01146: 4.4723377 4.4741311 4.4795178 4.4885450 4.4929644 :EIG01151: 4.4948071 4.4960150 4.5011761 4.5018171 4.5058130 :EIG01156: 4.5063261 4.5149880 4.5162788 4.5195842 4.5213450 :EIG01161: 4.5225189 4.5389691 4.5394193 4.5408347 4.5444937 :EIG01166: 4.5479174 4.5531381 4.5583709 4.5598216 4.5606918 :EIG01171: 4.5643194 4.5686591 4.5734025 4.5811444 4.5828349 :EIG01176: 4.5843680 4.5885006 4.5887713 4.5906981 4.5938898 :EIG01181: 4.5992666 4.6035781 4.6047463 4.6086475 4.6087117 :EIG01186: 4.6140850 4.6144436 4.6220129 4.6249516 4.6262026 :EIG01191: 4.6267892 4.6326477 4.6346309 4.6348473 4.6356878 :EIG01196: 4.6376826 4.6470533 4.6475060 4.6492108 4.6502661 :EIG01201: 4.6533358 4.6613458 4.6672306 4.6689866 4.6776115 :EIG01206: 4.6779924 4.6785153 4.6847958 4.6905289 4.6913262 :EIG01211: 4.6920559 4.7037116 4.7094635 4.7143869 4.7201532 :EIG01216: 4.7210734 4.7244338 4.7265025 4.7286640 4.7323739 :EIG01221: 4.7363504 4.7377139 4.7409831 4.7435912 4.7443289 :EIG01226: 4.7483832 4.7576838 4.7604662 4.7624682 4.7634483 :EIG01231: 4.7720941 4.7721173 4.7751487 4.7787819 4.7789524 :EIG01236: 4.7856680 4.7864895 4.7875710 4.7975570 4.7992144 :EIG01241: 4.8088504 4.8128505 4.8152531 4.8169151 4.8354883 :EIG01246: 4.8380077 4.8389706 4.8458291 4.8464483 4.8512957 :EIG01251: 4.8541990 4.8602682 4.8742498 4.8765840 4.8846764 :EIG01256: 4.8880082 4.8893765 4.8906710 4.8930102 4.8935143 :EIG01261: 4.8979790 4.8987133 4.8995182 4.9010452 4.9096692 :EIG01266: 4.9136518 4.9173275 4.9182251 4.9201387 4.9220817 :EIG01271: 4.9226869 4.9252943 4.9279576 4.9311732 4.9318079 :EIG01276: 4.9323818 4.9345243 4.9395989 4.9489949 4.9491034 :EIG01281: 4.9514945 4.9543943 4.9546411 4.9603488 4.9610114 :EIG01286: 4.9686007 4.9730524 4.9747713 4.9748791 4.9792963 :EIG01291: 4.9829008 4.9849237 4.9920957 4.9931391 4.9961896 :EIG01296: 4.9972641 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2722600 -6.2722600 -6.2722582 -6.2722582 -6.2722566 -6.2722566 -6.2722564 -6.2722564 -6.2719500 -6.2719500 -6.2719499 -6.2719499 -6.2719492 -6.2719492 -6.2719492 -6.2719492 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.260810 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.052814.0457 1.0352 1.0352 1.0326 0.6820 1.2614 0.7044 1.2881 1.2883 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 -6.1712 5.8344 -3.0943 0.4047 -0.2175 14.0006 -3.6508 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: 0.1469 0.2286 0.1480 0.2533 4.6481 0.4197 0.0451 0.2805 QXX QXY QYY QZZ UP TO R :VZZ001: 0.06812 -0.00265 0.06092 -0.12904 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.260822 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.052814.0457 1.0352 1.0352 1.0326 0.6820 1.2614 0.7044 1.2881 1.2883 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: 2.0239 -6.1712 5.8344 -3.0943 0.4037 -0.2181 14.0006 -3.6509 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: 0.1469 0.2287 0.1480 0.2530 4.6492 0.4196 0.0451 0.2800 QXX QXY QYY QZZ UP TO R :VZZ002: 0.06891 0.00177 0.05923 -0.12815 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9131 -1.9001 5.2136 -0.5880 0.0109 -0.3913 0.0016 -0.5210 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: 0.0328 0.3216 0.1672 0.3252 0.1498 0.3107 0.0124 0.3102 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09573 -3.28594 3.11464 -6.21037 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504034 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1603 0.0140 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9131 -1.9004 5.2139 -0.5883 0.0112 -0.3821 0.0016 -0.5166 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 0.3228 0.1668 0.3265 0.1491 0.3111 0.0124 0.3110 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09731 -3.25808 3.08804 -6.18535 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504422 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9131 -1.9002 5.2136 -0.5881 0.0109 -0.3917 0.0016 -0.5201 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 0.3212 0.1672 0.3251 0.1498 0.3108 0.0124 0.3103 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09781 3.28571 3.11414 -6.21195 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504156 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9131 -1.9005 5.2140 -0.5884 0.0112 -0.3813 0.0016 -0.5172 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 0.3234 0.1668 0.3266 0.1491 0.3116 0.0124 0.3110 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09978 3.25698 3.08639 -6.18618 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481348 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7906 0.0137 0.0033 1.3123 1.3125 1.1948 0.0105 0.0010 0.0004 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: 1.6389 -0.6875 0.0926 -0.2189 0.0031 -1.0653 0.0008 -1.4156 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: 0.0339 0.2565 3.6980 0.2942 0.0107 0.3707 0.0025 0.3821 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67668 -0.04955 -3.69346 7.37014 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481281 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7905 0.0137 0.0033 1.3121 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6391 -0.6877 0.1003 -0.2037 0.0031 -1.0642 0.0008 -1.4143 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: 0.0338 0.2577 3.6902 0.2923 0.0106 0.3710 0.0025 0.3820 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66416 -0.07820 -3.65677 7.32093 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481349 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7906 0.0137 0.0033 1.3123 1.3125 1.1948 0.0105 0.0010 0.0004 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: 1.6389 -0.6876 0.0925 -0.2191 0.0031 -1.0661 0.0008 -1.4168 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: 0.0339 0.2565 3.6981 0.2938 0.0107 0.3704 0.0025 0.3818 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67551 0.07847 -3.69194 7.36745 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481303 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7905 0.0137 0.0033 1.3121 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6391 -0.6877 0.1003 -0.2037 0.0031 -1.0634 0.0008 -1.4131 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: 0.0338 0.2584 3.6902 0.2929 0.0106 0.3714 0.0025 0.3822 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66129 0.05157 -3.65682 7.31811 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611688 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6319 -0.7971 0.2148 -0.1696 0.0073 -1.4206 0.0018 -2.0852 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: 0.0353 0.2748 3.6810 0.2998 0.0289 0.4379 0.0074 0.4018 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10891 8.34924 3.10823 -6.21715 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611720 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3867 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6319 -0.7971 0.2149 -0.1695 0.0073 -1.4208 0.0018 -2.0853 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: 0.0353 0.2741 3.6810 0.2996 0.0289 0.4379 0.0074 0.4019 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10932 8.34897 3.10859 -6.21791 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 599.976587 :SUM : SUM OF EIGENVALUES = -751.218407513 :XSUM : SUM OF EIGENVALUES = -751.767837218 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3498729779 Phidc= 94.0669733597 Eimp-TrlogGimp= -43.1168465798 Tr(Sigma*G)/2-Phidc= -50.7171003819 = 17.5650336853 sum_i Sigma_oo(i)*n(i)/2= 43.5902013243 *n/2= 44.2973071242 :EORB -29.8211076028 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.475620137 0.000000000 0.000000000 16.475620137 :1S 001: 1S -5586.623505039 Ry :2S 001: 2S -975.815330282 Ry :2PP001: 2P* -934.595748932 Ry :2P 001: 2P -814.951117000 Ry :3S 001: 3S -227.535081191 Ry :3PP001: 3P* -209.097386035 Ry :3P 001: 3P -182.897976865 Ry :3DD001: 3D* -152.169695785 Ry :3D 001: 3D -146.508990008 Ry :4S 001: 4S -47.830641857 Ry :4PP001: 4P* -40.054448341 Ry :4P 001: 4P -33.857973873 Ry :4DD001: 4D* -21.126453514 Ry :4D 001: 4D -19.976302141 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.463924154 0.000000000 0.000000000 -16.463924154 :1S 002: 1S -5586.623602946 Ry :2S 002: 2S -975.815431211 Ry :2PP002: 2P* -934.595849204 Ry :2P 002: 2P -814.951217689 Ry :3S 002: 3S -227.535181000 Ry :3PP002: 3P* -209.097486297 Ry :3P 002: 3P -182.898075981 Ry :3DD002: 3D* -152.169796460 Ry :3D 002: 3D -146.509090460 Ry :4S 002: 4S -47.830708576 Ry :4PP002: 4P* -40.054514451 Ry :4P 002: 4P -33.858034707 Ry :4DD002: 4D* -21.126512960 Ry :4D 002: 4D -19.976359955 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.347533724 0.000000000 0.000000000 -61.347533724 :1S 003: 1S -1169.797856565 Ry :2S 003: 2S -157.408577494 Ry :2PP003: 2P* -143.146817760 Ry :2P 003: 2P -138.118809821 Ry :3S 003: 3S -23.407597539 Ry :3PP003: 3P* -18.228819195 Ry :3P 003: 3P -17.458061881 Ry :3DD003: 3D* -8.371219252 Ry :3D 003: 3D -8.236727408 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.060377402 0.000000000 0.000000000 -71.060377402 :1S 004: 1S -1169.798087210 Ry :2S 004: 2S -157.408826269 Ry :2PP004: 2P* -143.147064830 Ry :2P 004: 2P -138.119057228 Ry :3S 004: 3S -23.407850740 Ry :3PP004: 3P* -18.229072599 Ry :3P 004: 3P -17.458315542 Ry :3DD004: 3D* -8.371474234 Ry :3D 004: 3D -8.236982483 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.372812636 0.000000000 0.000000000 -61.372812636 :1S 005: 1S -1169.797940900 Ry :2S 005: 2S -157.408658234 Ry :2PP005: 2P* -143.146899059 Ry :2P 005: 2P -138.118891026 Ry :3S 005: 3S -23.407673929 Ry :3PP005: 3P* -18.228895605 Ry :3P 005: 3P -17.458138170 Ry :3DD005: 3D* -8.371295507 Ry :3D 005: 3D -8.236803617 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.252870522 0.000000000 0.000000000 -71.252870522 :1S 006: 1S -1169.798262334 Ry :2S 006: 2S -157.408993308 Ry :2PP006: 2P* -143.147233136 Ry :2P 006: 2P -138.119225316 Ry :3S 006: 3S -23.408006114 Ry :3PP006: 3P* -18.229228007 Ry :3P 006: 3P -17.458470586 Ry :3DD006: 3D* -8.371629262 Ry :3D 006: 3D -8.237137378 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.263176666 0.000000000 0.000000000 -274.263176666 :1S 007: 1S -36.558568185 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.483066181 0.000000000 0.000000000 -273.483066181 :1S 008: 1S -36.558740415 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.241089241 0.000000000 0.000000000 -274.241089241 :1S 009: 1S -36.558604503 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.456281810 0.000000000 0.000000000 -273.456281810 :1S 010: 1S -36.558796142 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.608567553 153.868911881 -153.870808623 -1.273138754 :1S 011: 1S -36.613651987 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.618813984 153.878759219 -153.875188431 1.304624956 :1S 012: 1S -36.613677927 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.058308 0.000000 5496468.690204 5504170.748511 :RTO002: 2 7702.073390 0.000000 5496468.721226 5504170.794617 :RTO003: 3 163.908255 0.000000 72195.827876 72359.736130 :RTO004: 4 163.931236 0.000000 72195.826899 72359.758135 :RTO005: 5 163.908852 0.000000 72195.828152 72359.737003 :RTO006: 6 163.932625 0.000000 72195.827629 72359.760255 :RTO007: 7 15.099674 0.000000 304.081860 319.181535 :RTO008: 8 15.100954 0.000000 304.081753 319.182707 :RTO009: 9 15.099609 0.000000 304.081858 319.181468 :RTO010: 10 15.100758 0.000000 304.081762 319.182520 :RTO011: 11 14.906494 0.000000 304.063086 318.969580 :RTO012: 12 14.906478 0.000000 304.063103 318.969582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3343717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2607968 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2608088 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041754 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038382 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042261 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039605 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4813475 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4812814 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4813486 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4813026 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116882 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117199 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.97398 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3441979 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2626617 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2626694 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041948 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040003 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041542 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038998 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816296 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815846 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816348 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815823 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114910 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114785 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013696 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013431 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000118 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001276 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000792 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000762 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0003166 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0003393 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0003235 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0003162 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002423 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002954 :DIS : CHARGE DISTANCE ( 0.0013696 for atom 1 spin 1) 0.0003842 :BIG check (qbig,qrms,qtot) 0.457D-03 0.397D-03 0.384D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.871957002387461E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89499 DISTAN 0.339D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.767D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.197D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Bounds 0.427D-01 0.200D+00 0.399D+00 0.427D-01 :DIRM : MEMORY 8/8 RESCALE 1.974 RED 1.176 PRED 0.379 NEXT 0.250 :INFO : DMIXM and Projections 0.427D-01 0.250D+00 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.380D-03 ANGLE= 116.8 DEGREES :DIRB : |BROYD|= 0.213D-02 |PRATT|= 0.912D-03 ANGLE= 121.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3420358 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628474 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042336 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040243 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041318 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039189 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816348 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4816092 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816465 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815989 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115123 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.61078251 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.389 0.000 0.000 -4.389 partial forces :FOR002: 2.ATOM 4.480 0.000 0.000 4.480 partial forces :FOR003: 3.ATOM 4.669 0.000 0.000 -4.669 partial forces :FOR004: 4.ATOM 4.887 0.000 0.000 -4.887 partial forces :FOR005: 5.ATOM 4.636 0.000 0.000 -4.636 partial forces :FOR006: 6.ATOM 4.831 0.000 0.000 -4.831 partial forces :FOR007: 7.ATOM 90.327 0.000 0.000 90.327 partial forces :FOR008: 8.ATOM 89.530 0.000 0.000 89.530 partial forces :FOR009: 9.ATOM 90.314 0.000 0.000 90.314 partial forces :FOR010: 10.ATOM 89.491 0.000 0.000 89.491 partial forces :FOR011: 11.ATOM 78.884 -55.774 55.782 0.497 partial forces :FOR012: 12.ATOM 78.870 -55.773 55.763 -0.557 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.389 partial forces :FCA002: 2.ATOM 0.000 0.000 4.480 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.669 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.887 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.636 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.831 partial forces :FCA007: 7.ATOM 0.000 0.000 90.327 partial forces :FCA008: 8.ATOM 0.000 0.000 89.530 partial forces :FCA009: 9.ATOM 0.000 0.000 90.314 partial forces :FCA010: 10.ATOM 0.000 0.000 89.491 partial forces :FCA011: 11.ATOM -55.774 55.782 0.497 partial forces :FCA012: 12.ATOM -55.773 55.763 -0.557 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.389071948 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.480335939 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.669478625 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.887396279 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.636027269 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.831050765 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.327055419 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.530481958 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.313849201 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.490721610 partial forces :FGL011: 11.ATOM -55.774254225 55.781977051 0.497125393 partial forces :FGL012: 12.ATOM -55.772903385 55.762765189 -0.557454145 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83971E-01 :EFG001: EFG = -0.56410 *10**21 V / m**2 V20 TOT/SRF= -0.48852 -0.09866 V22 TOT/SRF= 0.00343 0.00003 V22M TOT/SRF= -0.00254 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28548 -0.00254 0.00000 0.28632 0.00000 0.00000 -0.00254 0.27862 0.00000 0.00000 0.27778 0.00000 0.00000 0.00000 -0.56410 0.00000 0.00000 -0.56410 MAIN DIRECTIONS OF THE EFG 1.0000 0.3293 0.0000 -0.3293 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.2 :ETA001: ASYMM. ETA = 0.01513 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83966E-01 :EFG002: EFG = -0.56231 *10**21 V / m**2 V20 TOT/SRF= -0.48698 -0.09866 V22 TOT/SRF= 0.00509 0.00002 V22M TOT/SRF= 0.00116 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28625 0.00116 0.00000 0.28638 0.00000 0.00000 0.00116 0.27607 0.00000 0.00000 0.27594 0.00000 0.00000 0.00000 -0.56231 0.00000 0.00000 -0.56231 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1129 0.0000 0.1129 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 6.4 :ETA002: ASYMM. ETA = 0.01857 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25192E+00 :EFG003: EFG = 6.42190 *10**21 V / m**2 V20 TOT/SRF= -5.39494 -0.03090 V22 TOT/SRF= -0.01002 -0.00007 V22M TOT/SRF= -3.30712 -0.02599 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10475 -3.30712 0.00000 -0.19237 0.00000 0.00000 -3.30712 3.12479 0.00000 0.00000 6.42190 0.00000 0.00000 0.00000 -6.22953 0.00000 0.00000 -6.22953 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9970 0.0000 0.9970 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94009 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25165E+00 :EFG004: EFG = 6.38182 *10**21 V / m**2 V20 TOT/SRF= -5.37578 -0.03092 V22 TOT/SRF= 0.00529 0.00007 V22M TOT/SRF= -3.27811 -0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10900 -3.27811 0.00000 6.38182 0.00000 0.00000 -3.27811 3.09842 0.00000 0.00000 -0.17440 0.00000 0.00000 0.00000 -6.20742 0.00000 0.00000 -6.20742 MAIN DIRECTIONS OF THE EFG 1.0000 0.9984 0.0000 -0.9984 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94534 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25180E+00 :EFG005: EFG = 6.42213 *10**21 V / m**2 V20 TOT/SRF= -5.39565 -0.03092 V22 TOT/SRF= -0.00846 -0.00007 V22M TOT/SRF= 3.30694 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10672 3.30694 0.00000 -0.19177 0.00000 0.00000 3.30694 3.12364 0.00000 0.00000 6.42213 0.00000 0.00000 0.00000 -6.23036 0.00000 0.00000 -6.23036 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94028 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25152E+00 :EFG006: EFG = 6.38123 *10**21 V / m**2 V20 TOT/SRF= -5.37635 -0.03093 V22 TOT/SRF= 0.00714 0.00008 V22M TOT/SRF= 3.27718 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11118 3.27718 0.00000 6.38123 0.00000 0.00000 3.27718 3.09689 0.00000 0.00000 -0.17315 0.00000 0.00000 0.00000 -6.20808 0.00000 0.00000 -6.20808 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94573 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69545E+00 :EFG007: EFG = 8.06032 *10**21 V / m**2 V20 TOT/SRF= 6.98044 0.56487 V22 TOT/SRF= 0.00868 -0.00002 V22M TOT/SRF= -0.05011 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02148 -0.05011 0.00000 -3.97931 0.00000 0.00000 -0.05011 -4.03884 0.00000 0.00000 -4.08101 0.00000 0.00000 0.00000 8.06032 0.00000 0.00000 8.06032 MAIN DIRECTIONS OF THE EFG 1.0000 0.8417 0.0000 -0.8417 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.1 :ETA007: ASYMM. ETA = 0.01262 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69525E+00 :EFG008: EFG = 8.01187 *10**21 V / m**2 V20 TOT/SRF= 6.93848 0.56445 V22 TOT/SRF= -0.00405 0.00007 V22M TOT/SRF= -0.07922 -0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00998 -0.07922 0.00000 -4.08526 0.00000 0.00000 -0.07922 -4.00189 0.00000 0.00000 -3.92661 0.00000 0.00000 0.00000 8.01187 0.00000 0.00000 8.01187 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9502 0.0000 0.9502 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.5 :ETA008: ASYMM. ETA = 0.01980 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69535E+00 :EFG009: EFG = 8.05921 *10**21 V / m**2 V20 TOT/SRF= 6.97948 0.56483 V22 TOT/SRF= 0.00862 -0.00001 V22M TOT/SRF= 0.07940 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02098 0.07940 0.00000 -3.94973 0.00000 0.00000 0.07940 -4.03822 0.00000 0.00000 -4.10947 0.00000 0.00000 0.00000 8.05921 0.00000 0.00000 8.05921 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8973 0.0000 0.8973 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.9 :ETA009: ASYMM. ETA = 0.01982 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69514E+00 :EFG010: EFG = 8.01057 *10**21 V / m**2 V20 TOT/SRF= 6.93736 0.56441 V22 TOT/SRF= -0.00279 0.00010 V22M TOT/SRF= 0.05196 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00807 0.05196 0.00000 -4.05733 0.00000 0.00000 0.05196 -4.00250 0.00000 0.00000 -3.95325 0.00000 0.00000 0.00000 8.01057 0.00000 0.00000 8.01057 MAIN DIRECTIONS OF THE EFG 1.0000 0.9478 0.0000 -0.9478 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.5 :ETA010: ASYMM. ETA = 0.01299 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54903E+00 :EFG011: EFG = 12.85207 *10**21 V / m**2 V20 TOT/SRF= -5.99333 -0.55152 V22 TOT/SRF= 0.00033 -0.00000 V22M TOT/SRF= 9.39172 0.95593 V21 TOT/SRF= 0.05696 0.00068 V21M TOT/SRF= -0.11728 -0.00156 3.46058 9.39172 0.05696 12.85207 0.00000 0.00000 9.39172 3.45992 -0.11728 0.00000 -5.91636 0.00000 0.05696 -0.11728 -6.92050 0.00000 0.00000 -6.93571 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0852 1.0000 -0.9995 0.0883 -0.0031 0.1735 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07931 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54901E+00 :EFG012: EFG = 12.85186 *10**21 V / m**2 V20 TOT/SRF= -5.99378 -0.55152 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39127 0.95592 V21 TOT/SRF= -0.05885 -0.00071 V21M TOT/SRF= 0.11480 0.00155 3.46086 9.39127 -0.05885 12.85186 0.00000 0.00000 9.39127 3.46016 0.11480 0.00000 -6.93610 0.00000 -0.05885 0.11480 -6.92102 0.00000 0.00000 -5.91576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0849 1.0000 1.0000 -0.0878 -0.9995 0.0028 1.0000 -0.1727 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07939 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.674852333 0.000000000 0.000000000 -20.674852333 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.370705136 0.000000000 0.000000000 22.370705136 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.491978169 0.000000000 0.000000000 56.491978169 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 65.970612973 0.000000000 0.000000000 65.970612973 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.015184210 0.000000000 0.000000000 57.015184210 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.633526943 0.000000000 0.000000000 66.633526943 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.561997187 0.000000000 0.000000000 364.561997187 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.963964495 0.000000000 0.000000000 362.963964495 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.419739873 0.000000000 0.000000000 364.419739873 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.832185117 0.000000000 0.000000000 362.832185117 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.514423790 -209.657849286 209.670689434 1.609888392 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.541581359 -209.690369860 209.674345363 -1.878073375 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230876E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230876E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230891E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230891E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505488E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505488E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502173E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502173E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505361E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505361E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502099E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502099E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466798E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466798E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490748E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490748E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466973E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466973E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491390E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491390E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347484E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347484E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347465E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347465E-02 :DEN : DENSITY INTEGRAL = -154649.73049768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65278 0.65278 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05615 -1.05614 :VZERO:v0,v0c,v0x 0.18811 0.65278 -0.46467 v5,v5c,v5x 0.18811 0.65278 -0.46467 :VZERY:v0,v0c,v0x -1.99229 -1.05615 -0.93614 v5,v5c,v5x -1.99228 -1.05614 -0.93614 :VZERX:v0,v0c,v0x -0.09592 0.50961 -0.60552 v5,v5c,v5x -0.09592 0.50961 -0.60552 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 150 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 156 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 147 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 144 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 169 LOCAL ORBITAL :E1_0003: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 175 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9609 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0005: E( 1)= -0.5741 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9612 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 176 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6345 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 198 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 206 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 199 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2721219 -6.2721201 -6.2721185 -6.2721183 -6.2718116 :EIG00006: -6.2718116 -6.2718109 -6.2718108 -3.6589598 -3.6589537 :EIG00011: -3.6589507 -3.6589478 -3.6589445 -3.6589433 -3.6589364 :EIG00016: -3.6589232 -3.6588691 -3.6588592 -3.6588522 -3.6588507 :EIG00021: -3.6588462 -3.6588389 -3.6588349 -3.6588328 -3.6572383 :EIG00026: -3.6571991 -3.6571900 -3.6571674 -3.6571207 -3.6571166 :EIG00031: -3.6571117 -3.6570899 -3.6512108 -3.6512085 -3.6511948 :EIG00036: -3.6511852 -3.6511260 -3.6511177 -3.6511050 -3.6510990 :EIG00041: -3.6503012 -3.6502900 -3.6502790 -3.6502777 -3.6502737 :EIG00046: -3.6502695 -3.6502685 -3.6502596 -3.6502202 -3.6502039 :EIG00051: -3.6501949 -3.6501929 -3.6501873 -3.6501843 -3.6501815 :EIG00056: -3.6501762 -3.6410512 -3.6410462 -3.6410437 -3.6410398 :EIG00061: -3.6409701 -3.6409670 -3.6409637 -3.6409582 -3.1012107 :EIG00066: -3.1012050 -3.1011840 -3.1011812 -3.1011715 -3.1011663 :EIG00071: -3.1011645 -3.1011622 -3.0997721 -3.0997629 -3.0997486 :EIG00076: -3.0997464 -3.0997457 -3.0997388 -3.0997278 -3.0997141 :EIG00081: -3.0897828 -3.0897637 -3.0897594 -3.0897563 -3.0896954 :EIG00086: -3.0896952 -3.0896818 -3.0896818 -1.9094935 -1.9091980 :EIG00091: -1.9086649 -1.9082072 -1.9053350 -1.9048872 -1.9044531 :EIG00096: -1.9043813 -1.9043177 -1.9043033 -1.9041968 -1.9039678 :EIG00101: -1.9031999 -1.9031977 -1.9031948 -1.9031940 -0.8798919 :EIG00106: -0.8790445 -0.8778622 -0.8770410 -0.8159339 -0.8159321 :EIG00111: -0.8158441 -0.8158411 -0.7858373 -0.7858057 -0.7857765 :EIG00116: -0.7856921 -0.7846711 -0.7846553 -0.7845661 -0.7845626 :EIG00121: -0.7255136 -0.7239952 -0.7192709 -0.7192596 -0.7191230 :EIG00126: -0.7178449 -0.7178440 -0.7109067 -0.7015810 -0.6987330 :EIG00131: -0.6987318 -0.6972006 -0.6971994 -0.6971800 -0.6955327 :EIG00136: -0.6949648 -0.6135566 -0.6135555 -0.6108018 -0.6107878 :EIG00141: -0.6059349 -0.6059103 -0.6003202 -0.6003025 -0.5956568 :EIG00146: -0.5956313 -0.5937058 -0.5936468 -0.5915293 -0.5914227 :EIG00151: -0.5900137 -0.5899537 -0.5873869 -0.5873294 -0.5852545 :EIG00156: -0.5851302 -0.5817640 -0.5813709 -0.5810706 -0.5791277 :EIG00161: -0.5756499 -0.5741341 -0.5716946 -0.5707937 -0.5707150 :EIG00166: -0.5704008 -0.5698733 -0.5688410 -0.5687192 -0.5680791 :EIG00171: -0.5678347 -0.5655659 -0.5649691 -0.5635727 -0.5634816 :EIG00176: -0.5622269 -0.5620883 -0.5618103 -0.5617817 -0.5610845 :EIG00181: -0.5489499 -0.5435866 -0.5433560 -0.5421068 -0.0298702 :EIG00186: -0.0298649 -0.0298423 -0.0298400 -0.0246884 -0.0246857 :EIG00191: -0.0246602 -0.0246469 0.0719064 0.0719081 0.0734256 :EIG00196: 0.0734399 0.1554324 0.1554452 0.1564456 0.1564936 :EIG00201: 0.1584288 0.1584688 0.1594553 0.1594630 0.1845350 :EIG00206: 0.1847704 0.1867142 0.1890523 0.1927470 0.1927483 :EIG00211: 0.1962599 0.1962607 0.2040810 0.2042969 0.2049340 :EIG00216: 0.2056737 0.2083297 0.2086867 0.2092609 0.2096990 :EIG00221: 0.2447845 0.2538477 0.2641007 0.2683779 0.2893590 :EIG00226: 0.2895042 0.2898455 0.2900301 0.2905633 0.2909548 :EIG00231: 0.2915949 0.2930084 0.3313859 0.3318993 0.3356490 :EIG00236: 0.3372506 0.3497570 0.3504521 0.3514928 0.3523898 :EIG00241: 0.3586910 0.3587209 0.3616526 0.3617905 0.3618001 :EIG00246: 0.3631343 0.3638042 0.3645184 0.3654440 0.3666026 :EIG00251: 0.3752977 0.3823713 0.3827769 0.3829581 0.3838597 :EIG00256: 0.3843410 0.3904491 0.3944032 0.3957035 0.3965751 :EIG00261: 0.3982870 0.3991707 0.4003591 0.4011005 0.4019049 :EIG00266: 0.4033716 0.4136308 0.4166093 0.4171129 0.4195642 :EIG00271: 0.4216539 0.4220015 0.4229940 0.4232431 0.4258758 :EIG00276: 0.4259364 0.4260023 0.4262422 0.4300089 0.4306981 :EIG00281: 0.4375686 0.4376100 0.4448217 0.4448417 0.5123157 :EIG00286: 0.5123905 0.5194635 0.5196205 0.5288575 0.5291497 :EIG00291: 0.5345491 0.5347970 0.5452831 0.5452857 0.5457989 :EIG00296: 0.5458299 0.6130313 0.6130935 0.6132621 0.6139677 :EIG00301: 0.6152103 0.6161009 0.6163740 0.6166105 0.6869291 :EIG00306: 0.6869370 0.6878393 0.6878656 0.7261430 0.7313768 :EIG00311: 0.7342398 0.7343873 0.7960458 0.8047309 0.8080861 :EIG00316: 0.8182039 0.8195191 0.8290610 0.8373942 0.8377021 :EIG00321: 0.8397965 0.8400893 0.8428999 0.8563705 0.8762377 :EIG00326: 0.8762754 0.8927968 0.8928693 0.9194891 0.9196028 :EIG00331: 0.9196878 0.9364169 0.9431332 0.9437027 0.9458387 :EIG00336: 0.9563388 0.9648295 0.9690632 0.9873266 0.9996695 :EIG00341: 0.9997486 0.9998194 1.0000662 1.0021921 1.0113492 :EIG00346: 1.0241309 1.0256998 1.0259199 1.0267833 1.0277011 :EIG00351: 1.0387089 1.0412227 1.0424784 1.0442048 1.0494721 :EIG00356: 1.0528433 1.0537093 1.0539689 1.0556556 1.0570871 :EIG00361: 1.0572945 1.0573365 1.0574059 1.0586379 1.0638792 :EIG00366: 1.0724375 1.0780658 1.0803796 1.0914835 1.0915751 :EIG00371: 1.1145339 1.1150334 1.1248327 1.1338354 1.1438125 :EIG00376: 1.1498765 1.1626061 1.1635601 1.1811629 1.1841567 :EIG00381: 1.1859888 1.1860886 1.1888377 1.1908442 1.1958503 :EIG00386: 1.1960708 1.2008289 1.2014805 1.2040940 1.2094982 :EIG00391: 1.2105068 1.2122363 1.2132744 1.2178432 1.2199159 :EIG00396: 1.2202067 1.2284160 1.2286676 1.2287451 1.2333745 :EIG00401: 1.2335969 1.2341973 1.2363586 1.2369429 1.2401876 :EIG00406: 1.2481759 1.2504353 1.2534222 1.2842867 1.2844331 :EIG00411: 1.3133087 1.3198217 1.3202358 1.3251419 1.3279090 :EIG00416: 1.3280663 1.3315936 1.3369074 1.3645903 1.3670229 :EIG00421: 1.3710420 1.3760241 1.3787773 1.3792339 1.3793247 :EIG00426: 1.4055663 1.4064572 1.4292652 1.4650404 1.4652857 :EIG00431: 1.4765535 1.4768075 1.4773533 1.4774503 1.4883895 :EIG00436: 1.4894176 1.4985728 1.5119443 1.5141688 1.5229930 :EIG00441: 1.5233247 1.5310723 1.5417936 1.5422707 1.5438405 :EIG00446: 1.5458284 1.5466570 1.5628236 1.5775751 1.5834907 :EIG00451: 1.5911525 1.5942231 1.6023166 1.6027439 1.6041283 :EIG00456: 1.6045745 1.6086750 1.6144970 1.6148395 1.6181789 :EIG00461: 1.6230872 1.6244714 1.6256862 1.6257932 1.6406831 :EIG00466: 1.6430909 1.6598780 1.6638207 1.6740892 1.6862024 :EIG00471: 1.6960097 1.6983858 1.7067866 1.7162962 1.7209793 :EIG00476: 1.7215561 1.7223311 1.7298108 1.7306417 1.7512884 :EIG00481: 1.7597816 1.7642750 1.7700246 1.8000480 1.8145190 :EIG00486: 1.8177556 1.8356442 1.8357348 1.8420117 1.8422296 :EIG00491: 1.8622610 1.8624498 1.8734121 1.8754995 1.8895618 :EIG00496: 1.9007374 1.9007811 1.9106073 1.9152647 1.9204205 :EIG00501: 1.9365757 1.9471803 1.9521626 1.9554487 1.9579397 :EIG00506: 1.9602802 1.9622686 1.9670148 1.9751529 1.9768579 :EIG00511: 1.9769566 2.0042158 2.0173570 2.0231460 2.0246436 :EIG00516: 2.0284272 2.0358558 2.0368261 2.0369102 2.0473595 :EIG00521: 2.0562584 2.0567652 2.0572998 2.0643893 2.0669435 :EIG00526: 2.0696319 2.0722348 2.0724808 2.0786905 2.0805196 :EIG00531: 2.0815016 2.0828547 2.0860953 2.0863350 2.0873878 :EIG00536: 2.0898813 2.0968602 2.0970503 2.1090901 2.1144149 :EIG00541: 2.1200035 2.1288494 2.1349830 2.1373657 2.1386776 :EIG00546: 2.1392813 2.1412072 2.1451073 2.1463406 2.1516097 :EIG00551: 2.1528814 2.1536408 2.1566884 2.1593848 2.1616816 :EIG00556: 2.1620786 2.1634699 2.1689076 2.1693272 2.1698161 :EIG00561: 2.1715479 2.1746246 2.1816144 2.1833664 2.1934578 :EIG00566: 2.1983914 2.1984361 2.2169285 2.2197586 2.2214880 :EIG00571: 2.2308811 2.2412422 2.2482753 2.2493951 2.2892113 :EIG00576: 2.2933852 2.2985882 2.3011274 2.3028299 2.3079050 :EIG00581: 2.3123317 2.3141481 2.3164944 2.3198917 2.3238455 :EIG00586: 2.3263459 2.3443260 2.3468878 2.3549911 2.3583058 :EIG00591: 2.3590328 2.3599173 2.3632878 2.3635035 2.3643141 :EIG00596: 2.3725913 2.3759658 2.3763796 2.3798097 2.3881243 :EIG00601: 2.3906825 2.3953201 2.4036856 2.4049547 2.4084764 :EIG00606: 2.4089443 2.4094764 2.4109210 2.4114603 2.4194833 :EIG00611: 2.4261920 2.4264674 2.4359648 2.4364824 2.4398423 :EIG00616: 2.4400938 2.4420396 2.4424345 2.4483909 2.4507535 :EIG00621: 2.4528524 2.4571018 2.4607005 2.4618115 2.4647638 :EIG00626: 2.4661822 2.4693188 2.4699990 2.4863373 2.4915379 :EIG00631: 2.4936388 2.4950348 2.4980214 2.5009602 2.5183967 :EIG00636: 2.5229033 2.5264620 2.5272348 2.5304441 2.5335941 :EIG00641: 2.5359976 2.5429867 2.5447307 2.5454489 2.5499032 :EIG00646: 2.5526180 2.5588131 2.5594663 2.5612751 2.5630929 :EIG00651: 2.5678955 2.5696858 2.5802042 2.5836032 2.5863825 :EIG00656: 2.5909911 2.6051928 2.6055794 2.6061366 2.6140901 :EIG00661: 2.6185728 2.6249434 2.6377795 2.6386221 2.6473669 :EIG00666: 2.6544141 2.6556751 2.6564568 2.6586174 2.6627949 :EIG00671: 2.6745861 2.6751580 2.6752119 2.6824741 2.6853720 :EIG00676: 2.6869736 2.6875654 2.6889506 2.7176551 2.7228861 :EIG00681: 2.7252561 2.7257377 2.7315554 2.7344860 2.7356237 :EIG00686: 2.7509778 2.7553402 2.7571983 2.7595308 2.7627080 :EIG00691: 2.7661643 2.7663000 2.7665192 2.7671466 2.7686867 :EIG00696: 2.7721731 2.7774302 2.7777758 2.7914361 2.7950791 :EIG00701: 2.7967865 2.8019852 2.8071623 2.8104073 2.8157520 :EIG00706: 2.8168298 2.8196250 2.8301391 2.8309181 2.8313247 :EIG00711: 2.8339469 2.8374015 2.8401862 2.8419883 2.8434707 :EIG00716: 2.8442102 2.8481800 2.8489321 2.8502942 2.8575267 :EIG00721: 2.8603812 2.8618006 2.8703825 2.8789156 2.8874687 :EIG00726: 2.8953369 2.8986136 2.8998435 2.9091391 2.9095942 :EIG00731: 2.9170270 2.9173454 2.9177830 2.9202389 2.9244643 :EIG00736: 2.9247248 2.9279112 2.9350081 2.9439050 2.9506654 :EIG00741: 2.9519582 2.9531672 2.9534916 2.9593087 2.9643425 :EIG00746: 2.9724544 2.9772579 2.9793332 2.9902834 2.9951486 :EIG00751: 3.0067561 3.0223562 3.0271813 3.0284945 3.0307122 :EIG00756: 3.0342651 3.0355900 3.0374994 3.0450963 3.0481600 :EIG00761: 3.0499796 3.0524444 3.0558231 3.0582843 3.0626402 :EIG00766: 3.0711270 3.0720762 3.0815899 3.0826245 3.0856291 :EIG00771: 3.0921678 3.0940143 3.0980849 3.1059602 3.1083044 :EIG00776: 3.1160217 3.1169604 3.1184988 3.1225224 3.1242024 :EIG00781: 3.1252438 3.1321071 3.1329082 3.1413626 3.1447597 :EIG00786: 3.1476657 3.1493770 3.1504147 3.1568385 3.1628340 :EIG00791: 3.1640020 3.1666671 3.1677650 3.1717231 3.1722924 :EIG00796: 3.1738696 3.1760573 3.1824740 3.1856005 3.1868131 :EIG00801: 3.1894920 3.1939742 3.1950905 3.2038424 3.2055280 :EIG00806: 3.2056253 3.2193455 3.2239108 3.2262807 3.2288187 :EIG00811: 3.2307614 3.2376399 3.2433897 3.2443280 3.2455808 :EIG00816: 3.2516380 3.2528559 3.2571352 3.2588795 3.2761138 :EIG00821: 3.2782959 3.2839703 3.2912852 3.2951014 3.2982895 :EIG00826: 3.3054020 3.3128562 3.3170997 3.3300435 3.3569132 :EIG00831: 3.3658666 3.3716565 3.3738760 3.3787728 3.3799073 :EIG00836: 3.3841308 3.3875358 3.3878703 3.3882271 3.3974268 :EIG00841: 3.4015859 3.4025030 3.4110573 3.4123851 3.4145802 :EIG00846: 3.4206236 3.4317818 3.4337183 3.4355432 3.4355442 :EIG00851: 3.4454735 3.4479000 3.4494504 3.4506813 3.4563118 :EIG00856: 3.4586500 3.4588064 3.4643663 3.4668004 3.4694286 :EIG00861: 3.4719229 3.4769430 3.4806929 3.4890097 3.4955696 :EIG00866: 3.4977069 3.5012363 3.5021730 3.5031381 3.5068697 :EIG00871: 3.5083484 3.5083572 3.5135850 3.5155393 3.5206868 :EIG00876: 3.5229626 3.5234482 3.5241306 3.5260823 3.5407994 :EIG00881: 3.5473169 3.5498213 3.5523189 3.5584271 3.5587721 :EIG00886: 3.5622676 3.5663629 3.5677911 3.5759808 3.5764779 :EIG00891: 3.5782884 3.5815973 3.5864947 3.5929375 3.5934147 :EIG00896: 3.6017859 3.6024564 3.6033524 3.6069974 3.6099784 :EIG00901: 3.6100487 3.6132246 3.6136605 3.6140191 3.6204991 :EIG00906: 3.6214192 3.6247257 3.6251338 3.6269836 3.6313664 :EIG00911: 3.6350214 3.6395389 3.6439405 3.6474100 3.6511660 :EIG00916: 3.6532273 3.6590257 3.6625929 3.6688346 3.6695162 :EIG00921: 3.6907303 3.6937081 3.6986302 3.7054911 3.7087805 :EIG00926: 3.7105912 3.7130530 3.7140071 3.7168786 3.7176456 :EIG00931: 3.7234976 3.7266286 3.7326389 3.7342983 3.7432960 :EIG00936: 3.7514118 3.7517689 3.7543096 3.7611184 3.7611893 :EIG00941: 3.7632576 3.7660777 3.7670702 3.7698093 3.7760055 :EIG00946: 3.7779169 3.7796961 3.7809128 3.7884085 3.7905412 :EIG00951: 3.7970318 3.7980812 3.8015771 3.8043135 3.8063951 :EIG00956: 3.8065065 3.8072974 3.8199670 3.8203084 3.8204995 :EIG00961: 3.8232036 3.8238169 3.8277963 3.8303871 3.8415306 :EIG00966: 3.8420802 3.8433397 3.8483859 3.8505646 3.8542999 :EIG00971: 3.8559537 3.8574958 3.8624215 3.8631290 3.8694512 :EIG00976: 3.8706711 3.8737489 3.8740864 3.8784295 3.8797985 :EIG00981: 3.8839715 3.8863301 3.8897623 3.8927519 3.8932068 :EIG00986: 3.8976518 3.9059185 3.9119215 3.9136859 3.9157452 :EIG00991: 3.9162115 3.9173372 3.9199758 3.9209604 3.9232168 :EIG00996: 3.9233122 3.9346238 3.9364488 3.9400048 3.9400195 :EIG01001: 3.9401377 3.9473013 3.9501307 3.9544254 3.9572224 :EIG01006: 3.9640587 3.9665475 3.9674775 3.9732083 3.9742322 :EIG01011: 3.9764836 3.9785331 3.9810896 3.9815146 3.9824443 :EIG01016: 3.9924589 3.9943723 3.9982490 3.9992044 4.0174517 :EIG01021: 4.0186769 4.0191938 4.0219563 4.0236018 4.0264541 :EIG01026: 4.0292822 4.0339562 4.0362923 4.0458395 4.0500728 :EIG01031: 4.0511319 4.0521105 4.0579170 4.0624207 4.0631297 :EIG01036: 4.0674982 4.0743320 4.0748369 4.0821481 4.0843719 :EIG01041: 4.0863758 4.0875165 4.0878410 4.0911694 4.0946066 :EIG01046: 4.1040389 4.1075179 4.1097245 4.1106065 4.1106241 :EIG01051: 4.1177751 4.1254322 4.1288143 4.1345776 4.1443131 :EIG01056: 4.1461953 4.1493520 4.1547705 4.1594073 4.1656106 :EIG01061: 4.1704398 4.1746564 4.1802694 4.1820801 4.1839689 :EIG01066: 4.1900028 4.1920395 4.1954103 4.1978275 4.1985978 :EIG01071: 4.2051253 4.2095264 4.2141684 4.2159571 4.2200848 :EIG01076: 4.2207058 4.2212372 4.2379816 4.2496233 4.2499553 :EIG01081: 4.2590031 4.2646606 4.2660274 4.2702509 4.2728417 :EIG01086: 4.2765006 4.2770964 4.2808838 4.2854904 4.2885009 :EIG01091: 4.2905847 4.2944707 4.2981981 4.2984980 4.3020956 :EIG01096: 4.3033752 4.3051448 4.3201820 4.3251364 4.3302239 :EIG01101: 4.3303969 4.3354182 4.3404683 4.3424942 4.3453800 :EIG01106: 4.3459890 4.3521551 4.3626962 4.3663519 4.3667481 :EIG01111: 4.3680867 4.3718762 4.3758049 4.3811929 4.3829527 :EIG01116: 4.3896477 4.3974108 4.3974360 4.4002448 4.4018799 :EIG01121: 4.4040423 4.4056785 4.4085188 4.4160170 4.4206896 :EIG01126: 4.4253191 4.4269976 4.4276127 4.4287333 4.4302109 :EIG01131: 4.4345161 4.4352255 4.4412712 4.4435319 4.4450784 :EIG01136: 4.4505908 4.4509585 4.4510007 4.4530663 4.4609452 :EIG01141: 4.4630873 4.4647519 4.4653944 4.4668276 4.4713873 :EIG01146: 4.4723312 4.4741213 4.4795154 4.4885328 4.4929543 :EIG01151: 4.4947944 4.4960053 4.5011703 4.5018091 4.5057952 :EIG01156: 4.5063156 4.5149811 4.5162697 4.5195770 4.5213393 :EIG01161: 4.5225127 4.5389616 4.5394117 4.5408255 4.5444840 :EIG01166: 4.5479085 4.5531293 4.5583668 4.5598142 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.260943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.053014.0457 1.0352 1.0352 1.0326 0.6819 1.2615 0.7044 1.2882 1.2883 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 -6.1657 5.8369 -3.0928 0.1977 -0.4250 14.0010 -3.6506 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: 0.1451 0.2176 0.1455 0.2383 4.8552 0.4499 0.0446 0.2741 QXX QXY QYY QZZ UP TO R :VZZ001: 0.05952 -0.00303 0.05219 -0.11171 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.260968 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.053014.0457 1.0352 1.0352 1.0326 0.6819 1.2616 0.7044 1.2882 1.2883 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 -6.1660 5.8369 -3.0928 0.1971 -0.4262 14.0010 -3.6506 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: 0.1452 0.2171 0.1455 0.2381 4.8558 0.4498 0.0446 0.2735 QXX QXY QYY QZZ UP TO R :VZZ002: 0.06051 0.00207 0.05066 -0.11117 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504393 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8996 5.2158 -0.5878 0.0118 -0.3634 0.0017 -0.4935 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: 0.0324 0.3149 0.1651 0.3176 0.1489 0.3024 0.0123 0.3015 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09627 -3.28573 3.11458 -6.21085 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504066 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1603 0.0140 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9137 -1.8998 5.2160 -0.5881 0.0120 -0.3568 0.0017 -0.4907 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: 0.0325 0.3148 0.1648 0.3173 0.1482 0.3019 0.0123 0.3015 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09736 -3.25810 3.08871 -6.18607 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504494 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1608 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8998 5.2158 -0.5880 0.0117 -0.3648 0.0017 -0.4934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0324 0.3148 0.1651 0.3174 0.1490 0.3029 0.0123 0.3016 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09885 3.28560 3.11485 -6.21370 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504119 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9137 -1.9000 5.2160 -0.5882 0.0121 -0.3559 0.0017 -0.4920 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0325 0.3151 0.1648 0.3176 0.1483 0.3020 0.0123 0.3013 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10054 3.25704 3.08752 -6.18806 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481429 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6401 -0.6871 0.1414 -0.1495 0.0027 -1.2135 0.0007 -1.6356 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: 0.0327 0.2394 3.6493 0.2848 0.0110 0.4028 0.0026 0.4146 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67636 -0.04953 -3.69330 7.36966 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481281 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7905 0.0137 0.0033 1.3121 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6401 -0.6872 0.1415 -0.1497 0.0027 -1.2176 0.0007 -1.6335 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: 0.0327 0.2331 3.6490 0.2809 0.0110 0.4021 0.0026 0.4144 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66411 -0.07822 -3.65660 7.32071 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481489 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3123 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6400 -0.6872 0.1406 -0.1503 0.0027 -1.2159 0.0007 -1.6378 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: 0.0327 0.2384 3.6501 0.2845 0.0110 0.4022 0.0026 0.4142 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67367 0.07851 -3.69069 7.36436 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481418 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3120 1.1955 0.0105 0.0010 0.0004 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: 1.6402 -0.6873 0.1414 -0.1499 0.0027 -1.2162 0.0007 -1.6317 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: 0.0327 0.2349 3.6493 0.2817 0.0110 0.4028 0.0026 0.4148 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66019 0.05153 -3.65517 7.31536 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611716 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2581 -0.1445 0.0064 -1.6097 0.0016 -2.3826 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: 0.0351 0.2720 3.6377 0.2897 0.0297 0.4580 0.0076 0.4204 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10799 8.34819 3.10729 -6.21528 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611806 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8959 0.0362 0.0092 1.2999 1.3000 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2583 -0.1444 0.0064 -1.6098 0.0016 -2.3829 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: 0.0350 0.2717 3.6376 0.2892 0.0297 0.4580 0.0076 0.4205 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10849 8.34809 3.10779 -6.21629 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 599.983319 :SUM : SUM OF EIGENVALUES = -751.185999887 :XSUM : SUM OF EIGENVALUES = -751.735723995 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.338529524 Phidc= 94.02622651 Eimp-TrlogGimp= -43.0741334688 Tr(Sigma*G)/2-Phidc= -50.687696986 = 17.5629445845 sum_i Sigma_oo(i)*n(i)/2= 43.5782281092 *n/2= 44.2728526994 :EORB -29.8038187234 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.438121751 0.000000000 0.000000000 16.438121751 :1S 001: 1S -5586.623328384 Ry :2S 001: 2S -975.815153710 Ry :2PP001: 2P* -934.595572005 Ry :2P 001: 2P -814.950940273 Ry :3S 001: 3S -227.534910044 Ry :3PP001: 3P* -209.097214513 Ry :3P 001: 3P -182.897805908 Ry :3DD001: 3D* -152.169523680 Ry :3D 001: 3D -146.508818105 Ry :4S 001: 4S -47.830478151 Ry :4PP001: 4P* -40.054284719 Ry :4P 001: 4P -33.857811236 Ry :4DD001: 4D* -21.126291175 Ry :4D 001: 4D -19.976140141 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.399119605 0.000000000 0.000000000 -17.399119605 :1S 002: 1S -5586.623472438 Ry :2S 002: 2S -975.815300372 Ry :2PP002: 2P* -934.595718151 Ry :2P 002: 2P -814.951086744 Ry :3S 002: 3S -227.535051936 Ry :3PP002: 3P* -209.097357258 Ry :3P 002: 3P -182.897946756 Ry :3DD002: 3D* -152.169667248 Ry :3D 002: 3D -146.508961252 Ry :4S 002: 4S -47.830571778 Ry :4PP002: 4P* -40.054377539 Ry :4P 002: 4P -33.857896694 Ry :4DD002: 4D* -21.126374778 Ry :4D 002: 4D -19.976221474 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.179350998 0.000000000 0.000000000 -61.179350998 :1S 003: 1S -1169.797808030 Ry :2S 003: 2S -157.408533181 Ry :2PP003: 2P* -143.146772734 Ry :2P 003: 2P -138.118764917 Ry :3S 003: 3S -23.407560494 Ry :3PP003: 3P* -18.228782108 Ry :3P 003: 3P -17.458024998 Ry :3DD003: 3D* -8.371182249 Ry :3D 003: 3D -8.236690479 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 70.871686704 0.000000000 0.000000000 -70.871686704 :1S 004: 1S -1169.798060827 Ry :2S 004: 2S -157.408802371 Ry :2PP004: 2P* -143.147040501 Ry :2P 004: 2P -138.119032972 Ry :3S 004: 3S -23.407831296 Ry :3PP004: 3P* -18.229053127 Ry :3P 004: 3P -17.458296191 Ry :3DD004: 3D* -8.371454796 Ry :3D 004: 3D -8.236963090 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.555830635 0.000000000 0.000000000 -61.555830635 :1S 005: 1S -1169.798041765 Ry :2S 005: 2S -157.408756170 Ry :2PP005: 2P* -143.146997473 Ry :2P 005: 2P -138.118989358 Ry :3S 005: 3S -23.407767178 Ry :3PP005: 3P* -18.228988878 Ry :3P 005: 3P -17.458231308 Ry :3DD005: 3D* -8.371388700 Ry :3D 005: 3D -8.236896761 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.370114520 0.000000000 0.000000000 -71.370114520 :1S 006: 1S -1169.798292091 Ry :2S 006: 2S -157.409025185 Ry :2PP006: 2P* -143.147264638 Ry :2P 006: 2P -138.119256883 Ry :3S 006: 3S -23.408042079 Ry :3PP006: 3P* -18.229263943 Ry :3P 006: 3P -17.458506635 Ry :3DD006: 3D* -8.371665212 Ry :3D 006: 3D -8.237173369 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.239614800 0.000000000 0.000000000 -274.239614800 :1S 007: 1S -36.558574689 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.450362630 0.000000000 0.000000000 -273.450362630 :1S 008: 1S -36.558705955 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.196050265 0.000000000 0.000000000 -274.196050265 :1S 009: 1S -36.558657800 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.411183877 0.000000000 0.000000000 -273.411183877 :1S 010: 1S -36.558835336 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.630198808 153.883965195 -153.886765849 -1.221468644 :1S 011: 1S -36.613593237 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.646710075 153.898915166 -153.894580864 1.293173626 :1S 012: 1S -36.613638071 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.022819 0.000000 5496468.681106 5504170.703925 :RTO002: 2 7702.056785 0.000000 5496468.727796 5504170.784581 :RTO003: 3 163.907855 0.000000 72195.827459 72359.735314 :RTO004: 4 163.931074 0.000000 72195.826650 72359.757723 :RTO005: 5 163.909646 0.000000 72195.828430 72359.738077 :RTO006: 6 163.932842 0.000000 72195.827404 72359.760246 :RTO007: 7 15.099606 0.000000 304.081864 319.181470 :RTO008: 8 15.100683 0.000000 304.081732 319.182415 :RTO009: 9 15.099655 0.000000 304.081851 319.181506 :RTO010: 10 15.100784 0.000000 304.081749 319.182533 :RTO011: 11 14.906436 0.000000 304.063064 318.969500 :RTO012: 12 14.906784 0.000000 304.063094 318.969878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3374135 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2609291 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2609542 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041974 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038708 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042982 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039237 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814285 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4812814 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4814888 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814176 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6117156 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6118061 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.98075 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3420358 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628474 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042336 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040243 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041318 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039189 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816348 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4816092 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816465 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815989 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115123 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013748 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000416 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001385 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0001556 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000152 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0002294 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0003834 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001849 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0002159 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002334 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0003736 :DIS : CHARGE DISTANCE ( 0.0014367 for atom 1 spin 1) 0.0003850 :BIG check (qbig,qrms,qtot) 0.479D-03 0.408D-03 0.385D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.118360784311289E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89219 DISTAN 0.304D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.764D-02 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.201D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Bounds 0.436D-01 0.200D+00 0.394D+00 0.436D-01 :DIRM : MEMORY 8/8 RESCALE 2.006 RED 0.979 PRED 0.250 NEXT 0.254 :INFO : DMIXM and Projections 0.436D-01 0.254D+00 :DIRP : |BROYD|= 0.367D-03 |PRATT|= 0.354D-03 ANGLE= 157.2 DEGREES :DIRB : |BROYD|= 0.753D-03 |PRATT|= 0.915D-03 ANGLE= 152.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3413954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628943 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628981 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042459 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040179 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041299 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039250 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816485 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4816217 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816583 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4816074 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115108 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114913 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.58897947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.237 0.000 0.000 -4.237 partial forces :FOR002: 2.ATOM 4.972 0.000 0.000 4.972 partial forces :FOR003: 3.ATOM 4.687 0.000 0.000 -4.687 partial forces :FOR004: 4.ATOM 4.901 0.000 0.000 -4.901 partial forces :FOR005: 5.ATOM 4.541 0.000 0.000 -4.541 partial forces :FOR006: 6.ATOM 4.737 0.000 0.000 -4.737 partial forces :FOR007: 7.ATOM 90.322 0.000 0.000 90.322 partial forces :FOR008: 8.ATOM 89.514 0.000 0.000 89.514 partial forces :FOR009: 9.ATOM 90.224 0.000 0.000 90.224 partial forces :FOR010: 10.ATOM 89.421 0.000 0.000 89.421 partial forces :FOR011: 11.ATOM 78.884 -55.774 55.784 0.388 partial forces :FOR012: 12.ATOM 78.895 -55.791 55.780 -0.585 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.237 partial forces :FCA002: 2.ATOM 0.000 0.000 4.972 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.687 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.901 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.541 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.737 partial forces :FCA007: 7.ATOM 0.000 0.000 90.322 partial forces :FCA008: 8.ATOM 0.000 0.000 89.514 partial forces :FCA009: 9.ATOM 0.000 0.000 90.224 partial forces :FCA010: 10.ATOM 0.000 0.000 89.421 partial forces :FCA011: 11.ATOM -55.774 55.784 0.388 partial forces :FCA012: 12.ATOM -55.791 55.780 -0.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.236730582 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.971585531 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.687372829 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.901073731 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.540646425 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.736587577 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.322382387 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.513601865 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.223689608 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.421001240 partial forces :FGL011: 11.ATOM -55.773884091 55.783923585 0.388419748 partial forces :FGL012: 12.ATOM -55.791454694 55.779764499 -0.584899749 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83959E-01 :EFG001: EFG = -0.57570 *10**21 V / m**2 V20 TOT/SRF= -0.49857 -0.09869 V22 TOT/SRF= 0.00345 0.00002 V22M TOT/SRF= -0.00251 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.29130 -0.00251 0.00000 0.29211 0.00000 0.00000 -0.00251 0.28440 0.00000 0.00000 0.28358 0.00000 0.00000 0.00000 -0.57570 0.00000 0.00000 -0.57570 MAIN DIRECTIONS OF THE EFG 1.0000 0.3248 0.0000 -0.3248 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.0 :ETA001: ASYMM. ETA = 0.01482 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83955E-01 :EFG002: EFG = -0.57367 *10**21 V / m**2 V20 TOT/SRF= -0.49682 -0.09870 V22 TOT/SRF= 0.00521 0.00003 V22M TOT/SRF= 0.00101 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.29205 0.00101 0.00000 0.29214 0.00000 0.00000 0.00101 0.28163 0.00000 0.00000 0.28153 0.00000 0.00000 0.00000 -0.57367 0.00000 0.00000 -0.57367 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0958 0.0000 0.0958 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 5.5 :ETA002: ASYMM. ETA = 0.01850 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25193E+00 :EFG003: EFG = 6.42199 *10**21 V / m**2 V20 TOT/SRF= -5.39458 -0.03089 V22 TOT/SRF= -0.01018 -0.00007 V22M TOT/SRF= -3.30741 -0.02599 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10438 -3.30741 0.00000 -0.19287 0.00000 0.00000 -3.30741 3.12474 0.00000 0.00000 6.42199 0.00000 0.00000 0.00000 -6.22912 0.00000 0.00000 -6.22912 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9969 0.0000 0.9969 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.93994 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25164E+00 :EFG004: EFG = 6.38168 *10**21 V / m**2 V20 TOT/SRF= -5.37555 -0.03091 V22 TOT/SRF= 0.00545 0.00007 V22M TOT/SRF= -3.27811 -0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10903 -3.27811 0.00000 6.38168 0.00000 0.00000 -3.27811 3.09812 0.00000 0.00000 -0.17453 0.00000 0.00000 0.00000 -6.20715 0.00000 0.00000 -6.20715 MAIN DIRECTIONS OF THE EFG 1.0000 0.9983 0.0000 -0.9983 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94530 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25178E+00 :EFG005: EFG = 6.42211 *10**21 V / m**2 V20 TOT/SRF= -5.39511 -0.03092 V22 TOT/SRF= -0.00855 -0.00007 V22M TOT/SRF= 3.30723 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10632 3.30723 0.00000 -0.19237 0.00000 0.00000 3.30723 3.12342 0.00000 0.00000 6.42211 0.00000 0.00000 0.00000 -6.22974 0.00000 0.00000 -6.22974 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94009 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25150E+00 :EFG006: EFG = 6.38107 *10**21 V / m**2 V20 TOT/SRF= -5.37604 -0.03093 V22 TOT/SRF= 0.00724 0.00008 V22M TOT/SRF= 3.27720 0.02602 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11110 3.27720 0.00000 6.38107 0.00000 0.00000 3.27720 3.09662 0.00000 0.00000 -0.17335 0.00000 0.00000 0.00000 -6.20772 0.00000 0.00000 -6.20772 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94567 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69547E+00 :EFG007: EFG = 8.06057 *10**21 V / m**2 V20 TOT/SRF= 6.98065 0.56486 V22 TOT/SRF= 0.00891 -0.00002 V22M TOT/SRF= -0.05018 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02137 -0.05018 0.00000 -3.97932 0.00000 0.00000 -0.05018 -4.03919 0.00000 0.00000 -4.08125 0.00000 0.00000 0.00000 8.06057 0.00000 0.00000 8.06057 MAIN DIRECTIONS OF THE EFG 1.0000 0.8381 0.0000 -0.8381 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.0 :ETA007: ASYMM. ETA = 0.01264 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69527E+00 :EFG008: EFG = 8.01231 *10**21 V / m**2 V20 TOT/SRF= 6.93886 0.56444 V22 TOT/SRF= -0.00426 0.00007 V22M TOT/SRF= -0.07935 -0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01042 -0.07935 0.00000 -4.08561 0.00000 0.00000 -0.07935 -4.00189 0.00000 0.00000 -3.92669 0.00000 0.00000 0.00000 8.01231 0.00000 0.00000 8.01231 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9477 0.0000 0.9477 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.5 :ETA008: ASYMM. ETA = 0.01983 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69534E+00 :EFG009: EFG = 8.05981 *10**21 V / m**2 V20 TOT/SRF= 6.98000 0.56482 V22 TOT/SRF= 0.00890 -0.00001 V22M TOT/SRF= 0.07950 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02101 0.07950 0.00000 -3.94991 0.00000 0.00000 0.07950 -4.03880 0.00000 0.00000 -4.10991 0.00000 0.00000 0.00000 8.05981 0.00000 0.00000 8.05981 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8943 0.0000 0.8943 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.8 :ETA009: ASYMM. ETA = 0.01985 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69512E+00 :EFG010: EFG = 8.01134 *10**21 V / m**2 V20 TOT/SRF= 6.93803 0.56440 V22 TOT/SRF= -0.00305 0.00009 V22M TOT/SRF= 0.05199 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00872 0.05199 0.00000 -4.05775 0.00000 0.00000 0.05199 -4.00262 0.00000 0.00000 -3.95359 0.00000 0.00000 0.00000 8.01134 0.00000 0.00000 8.01134 MAIN DIRECTIONS OF THE EFG 1.0000 0.9430 0.0000 -0.9430 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.3 :ETA010: ASYMM. ETA = 0.01300 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54902E+00 :EFG011: EFG = 12.85203 *10**21 V / m**2 V20 TOT/SRF= -5.99412 -0.55152 V22 TOT/SRF= 0.00033 -0.00000 V22M TOT/SRF= 9.39123 0.95590 V21 TOT/SRF= 0.05694 0.00068 V21M TOT/SRF= -0.11822 -0.00157 3.46104 9.39123 0.05694 12.85203 0.00000 0.00000 9.39123 3.46037 -0.11822 0.00000 -5.91528 0.00000 0.05694 -0.11822 -6.92141 0.00000 0.00000 -6.93675 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0855 1.0000 -0.9995 0.0886 -0.0031 0.1740 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07948 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54901E+00 :EFG012: EFG = 12.85174 *10**21 V / m**2 V20 TOT/SRF= -5.99451 -0.55152 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39073 0.95589 V21 TOT/SRF= -0.05882 -0.00071 V21M TOT/SRF= 0.11572 0.00156 3.46128 9.39073 -0.05882 12.85174 0.00000 0.00000 9.39073 3.46058 0.11572 0.00000 -5.91468 0.00000 -0.05882 0.11572 -6.92186 0.00000 0.00000 -6.93707 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0852 1.0000 -0.9995 -0.0881 0.0029 -0.1732 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07955 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 19.824571032 0.000000000 0.000000000 -19.824571032 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.335028184 0.000000000 0.000000000 22.335028184 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.495425796 0.000000000 0.000000000 56.495425796 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 65.970257762 0.000000000 0.000000000 65.970257762 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.196960959 0.000000000 0.000000000 57.196960959 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.875983859 0.000000000 0.000000000 66.875983859 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.568293425 0.000000000 0.000000000 364.568293425 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.975466427 0.000000000 0.000000000 362.975466427 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.386570247 0.000000000 0.000000000 364.386570247 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.804760897 0.000000000 0.000000000 362.804760897 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.438906384 -209.604517541 209.617094846 1.626343387 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.477156146 -209.644383965 209.628298909 -1.978050749 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230855E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230855E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230871E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230871E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505393E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505393E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502047E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502047E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505257E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505257E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501971E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3501971E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467234E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7467234E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491081E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7491081E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467217E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467217E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491549E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491549E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347577E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347577E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347562E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347562E-02 :DEN : DENSITY INTEGRAL = -154649.74492701 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65279 0.65279 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05614 -1.05614 :VZERO:v0,v0c,v0x 0.18812 0.65279 -0.46468 v5,v5c,v5x 0.18812 0.65279 -0.46468 :VZERY:v0,v0c,v0x -1.99228 -1.05614 -0.93614 v5,v5c,v5x -1.99227 -1.05614 -0.93614 :VZERX:v0,v0c,v0x -0.09592 0.50960 -0.60552 v5,v5c,v5x -0.09592 0.50960 -0.60552 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 158 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1645 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 144 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6555 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 144 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 156 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 145 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 154 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 151 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 175 LOCAL ORBITAL :E1_0003: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 177 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 181 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9609 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 167 LOCAL ORBITAL :E1_0005: E( 1)= -0.5741 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9612 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 172 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6345 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 195 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 206 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 204 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2720899 -6.2720881 -6.2720864 -6.2720862 -6.2717794 :EIG00006: -6.2717794 -6.2717787 -6.2717786 -3.6589287 -3.6589225 :EIG00011: -3.6589195 -3.6589166 -3.6589134 -3.6589121 -3.6589054 :EIG00016: -3.6588921 -3.6588363 -3.6588263 -3.6588194 -3.6588180 :EIG00021: -3.6588135 -3.6588060 -3.6588022 -3.6588001 -3.6572036 :EIG00026: -3.6571646 -3.6571556 -3.6571330 -3.6570846 -3.6570802 :EIG00031: -3.6570752 -3.6570534 -3.6511769 -3.6511744 -3.6511610 :EIG00036: -3.6511513 -3.6510903 -3.6510819 -3.6510695 -3.6510633 :EIG00041: -3.6502694 -3.6502581 -3.6502472 -3.6502457 -3.6502418 :EIG00046: -3.6502377 -3.6502367 -3.6502278 -3.6501865 -3.6501702 :EIG00051: -3.6501612 -3.6501592 -3.6501537 -3.6501506 -3.6501478 :EIG00056: -3.6501425 -3.6410193 -3.6410142 -3.6410119 -3.6410080 :EIG00061: -3.6409363 -3.6409331 -3.6409298 -3.6409244 -3.1011846 :EIG00066: -3.1011788 -3.1011579 -3.1011551 -3.1011454 -3.1011401 :EIG00071: -3.1011384 -3.1011361 -3.0997459 -3.0997368 -3.0997223 :EIG00076: -3.0997202 -3.0997195 -3.0997126 -3.0997016 -3.0996879 :EIG00081: -3.0897472 -3.0897281 -3.0897237 -3.0897207 -3.0896594 :EIG00086: -3.0896591 -3.0896458 -3.0896457 -1.9095026 -1.9092091 :EIG00091: -1.9086689 -1.9082131 -1.9053442 -1.9048985 -1.9044618 :EIG00096: -1.9043915 -1.9043269 -1.9043121 -1.9042020 -1.9039732 :EIG00101: -1.9032052 -1.9032032 -1.9031992 -1.9031986 -0.8798966 :EIG00106: -0.8790493 -0.8778672 -0.8770460 -0.8159386 -0.8159368 :EIG00111: -0.8158489 -0.8158458 -0.7858423 -0.7858104 -0.7857829 :EIG00116: -0.7856979 -0.7846763 -0.7846604 -0.7845720 -0.7845685 :EIG00121: -0.7255094 -0.7239913 -0.7192665 -0.7192549 -0.7191187 :EIG00126: -0.7178402 -0.7178393 -0.7109028 -0.7015766 -0.6987293 :EIG00131: -0.6987280 -0.6971966 -0.6971956 -0.6971758 -0.6955288 :EIG00136: -0.6949596 -0.6135637 -0.6135626 -0.6108090 -0.6107949 :EIG00141: -0.6059417 -0.6059171 -0.6003282 -0.6003084 -0.5956652 :EIG00146: -0.5956372 -0.5937149 -0.5936518 -0.5915441 -0.5914215 :EIG00151: -0.5900208 -0.5899603 -0.5873985 -0.5873320 -0.5852629 :EIG00156: -0.5851356 -0.5817718 -0.5813772 -0.5810772 -0.5791347 :EIG00161: -0.5756556 -0.5741395 -0.5717011 -0.5708032 -0.5707191 :EIG00166: -0.5704078 -0.5698792 -0.5688472 -0.5687251 -0.5680857 :EIG00171: -0.5678409 -0.5655724 -0.5649758 -0.5635798 -0.5634880 :EIG00176: -0.5622318 -0.5620934 -0.5618157 -0.5617867 -0.5610899 :EIG00181: -0.5489550 -0.5435929 -0.5433616 -0.5421125 -0.0298671 :EIG00186: -0.0298618 -0.0298398 -0.0298375 -0.0246830 -0.0246802 :EIG00191: -0.0246553 -0.0246418 0.0719056 0.0719073 0.0734246 :EIG00196: 0.0734389 0.1554382 0.1554509 0.1564514 0.1564993 :EIG00201: 0.1584346 0.1584746 0.1594611 0.1594688 0.1845449 :EIG00206: 0.1847806 0.1867250 0.1890637 0.1927576 0.1927590 :EIG00211: 0.1962705 0.1962713 0.2040781 0.2042938 0.2049309 :EIG00216: 0.2056707 0.2083264 0.2086834 0.2092576 0.2096956 :EIG00221: 0.2447843 0.2538482 0.2641026 0.2683813 0.2893728 :EIG00226: 0.2895140 0.2898561 0.2900438 0.2905716 0.2909684 :EIG00231: 0.2916086 0.2930147 0.3313845 0.3318978 0.3356462 :EIG00236: 0.3372478 0.3497594 0.3504547 0.3514956 0.3523930 :EIG00241: 0.3586961 0.3587259 0.3616490 0.3617943 0.3618033 :EIG00246: 0.3631317 0.3638057 0.3645154 0.3654402 0.3666006 :EIG00251: 0.3752929 0.3823666 0.3827811 0.3829635 0.3838640 :EIG00256: 0.3843456 0.3904436 0.3944033 0.3957038 0.3965765 :EIG00261: 0.3982880 0.3991739 0.4003613 0.4011025 0.4019023 :EIG00266: 0.4033732 0.4136316 0.4166127 0.4171161 0.4195666 :EIG00271: 0.4216564 0.4220036 0.4229966 0.4232455 0.4258785 :EIG00276: 0.4259388 0.4260057 0.4262457 0.4300125 0.4307020 :EIG00281: 0.4375706 0.4376129 0.4448239 0.4448440 0.5123271 :EIG00286: 0.5124019 0.5194751 0.5196321 0.5288697 0.5291619 :EIG00291: 0.5345616 0.5348096 0.5452957 0.5452983 0.5458115 :EIG00296: 0.5458424 0.6130444 0.6131068 0.6132750 0.6139809 :EIG00301: 0.6152239 0.6161144 0.6163881 0.6166245 0.6869419 :EIG00306: 0.6869498 0.6878520 0.6878784 0.7261574 0.7313925 :EIG00311: 0.7342561 0.7344036 0.7960393 0.8047243 0.8080837 :EIG00316: 0.8182002 0.8195128 0.8290623 0.8374096 0.8376975 :EIG00321: 0.8398119 0.8401045 0.8429076 0.8563651 0.8762325 :EIG00326: 0.8762702 0.8927918 0.8928644 0.9194833 0.9195985 :EIG00331: 0.9196834 0.9364109 0.9431291 0.9436987 0.9458363 :EIG00336: 0.9563329 0.9648263 0.9690572 0.9873229 0.9996657 :EIG00341: 0.9997449 0.9998156 1.0000624 1.0021876 1.0113439 :EIG00346: 1.0241257 1.0257087 1.0259288 1.0267921 1.0277106 :EIG00351: 1.0387032 1.0412177 1.0424722 1.0442000 1.0494670 :EIG00356: 1.0528370 1.0537035 1.0539647 1.0556508 1.0570832 :EIG00361: 1.0572905 1.0573325 1.0574018 1.0586323 1.0638737 :EIG00366: 1.0724327 1.0780620 1.0803750 1.0914781 1.0915701 :EIG00371: 1.1145282 1.1150284 1.1248271 1.1338299 1.1438074 :EIG00376: 1.1498714 1.1626006 1.1635548 1.1811569 1.1841509 :EIG00381: 1.1859742 1.1860913 1.1888317 1.1908381 1.1958436 :EIG00386: 1.1960641 1.2008226 1.2014741 1.2040887 1.2094919 :EIG00391: 1.2105004 1.2122294 1.2132681 1.2178399 1.2199100 :EIG00396: 1.2202015 1.2284114 1.2286614 1.2287389 1.2333687 :EIG00401: 1.2335911 1.2341913 1.2363547 1.2369417 1.2401822 :EIG00406: 1.2481715 1.2504299 1.2534169 1.2842821 1.2844287 :EIG00411: 1.3133084 1.3198167 1.3202309 1.3251369 1.3279045 :EIG00416: 1.3280615 1.3315915 1.3369025 1.3645851 1.3670178 :EIG00421: 1.3710382 1.3760193 1.3787718 1.3792292 1.3793192 :EIG00426: 1.4055616 1.4064525 1.4292604 1.4650369 1.4652824 :EIG00431: 1.4765567 1.4768107 1.4773564 1.4774535 1.4883859 :EIG00436: 1.4894143 1.4985695 1.5119408 1.5141653 1.5229895 :EIG00441: 1.5233213 1.5310699 1.5417907 1.5422691 1.5438383 :EIG00446: 1.5458279 1.5466530 1.5628241 1.5775740 1.5834871 :EIG00451: 1.5911477 1.5942189 1.6023126 1.6027390 1.6041239 :EIG00456: 1.6045711 1.6086737 1.6144961 1.6148376 1.6181778 :EIG00461: 1.6230877 1.6244717 1.6256857 1.6257929 1.6406799 :EIG00466: 1.6430876 1.6598748 1.6638175 1.6740845 1.6861976 :EIG00471: 1.6960046 1.6983812 1.7067833 1.7162920 1.7209740 :EIG00476: 1.7215499 1.7223273 1.7298077 1.7306365 1.7512870 :EIG00481: 1.7597787 1.7642706 1.7700213 1.8000423 1.8145168 :EIG00486: 1.8177529 1.8356426 1.8357332 1.8420098 1.8422277 :EIG00491: 1.8622585 1.8624471 1.8734103 1.8754982 1.8895573 :EIG00496: 1.9007332 1.9007771 1.9106043 1.9152617 1.9204174 :EIG00501: 1.9365733 1.9471784 1.9521606 1.9554469 1.9579376 :EIG00506: 1.9602788 1.9622668 1.9670125 1.9751512 1.9768564 :EIG00511: 1.9769553 2.0042114 2.0173529 2.0231439 2.0246410 :EIG00516: 2.0284255 2.0358526 2.0368227 2.0369065 2.0473558 :EIG00521: 2.0562578 2.0567642 2.0572951 2.0643864 2.0669401 :EIG00526: 2.0696289 2.0722327 2.0724786 2.0786873 2.0805176 :EIG00531: 2.0814988 2.0828513 2.0860940 2.0863310 2.0873846 :EIG00536: 2.0898782 2.0968571 2.0970469 2.1090866 2.1144115 :EIG00541: 2.1200017 2.1288471 2.1349832 2.1373629 2.1386750 :EIG00546: 2.1392787 2.1412049 2.1451045 2.1463379 2.1516065 :EIG00551: 2.1528790 2.1536388 2.1566848 2.1593800 2.1616798 :EIG00556: 2.1620757 2.1634661 2.1689031 2.1693218 2.1698115 :EIG00561: 2.1715442 2.1746190 2.1816104 2.1833634 2.1934530 :EIG00566: 2.1983883 2.1984332 2.2169238 2.2197552 2.2214847 :EIG00571: 2.2308801 2.2412368 2.2482716 2.2493915 2.2892084 :EIG00576: 2.2933833 2.2985849 2.3011237 2.3028263 2.3079027 :EIG00581: 2.3123281 2.3141443 2.3164907 2.3198892 2.3238425 :EIG00586: 2.3263426 2.3443234 2.3468852 2.3549873 2.3583013 :EIG00591: 2.3590281 2.3599138 2.3632839 2.3634990 2.3643104 :EIG00596: 2.3725875 2.3759625 2.3763754 2.3798058 2.3881204 :EIG00601: 2.3906786 2.3953172 2.4036826 2.4049510 2.4084734 :EIG00606: 2.4089406 2.4094728 2.4109173 2.4114563 2.4194790 :EIG00611: 2.4261898 2.4264638 2.4359619 2.4364798 2.4398386 :EIG00616: 2.4400892 2.4420364 2.4424314 2.4483873 2.4507502 :EIG00621: 2.4528493 2.4570992 2.4606974 2.4618081 2.4647612 :EIG00626: 2.4661773 2.4693156 2.4699948 2.4863332 2.4915340 :EIG00631: 2.4936366 2.4950318 2.4980183 2.5009576 2.5183935 :EIG00636: 2.5228986 2.5264599 2.5272318 2.5304404 2.5335894 :EIG00641: 2.5359931 2.5429819 2.5447269 2.5454448 2.5498986 :EIG00646: 2.5526133 2.5588084 2.5594620 2.5612709 2.5630881 :EIG00651: 2.5678907 2.5696820 2.5801997 2.5835988 2.5863778 :EIG00656: 2.5909862 2.6051882 2.6055754 2.6061319 2.6140852 :EIG00661: 2.6185672 2.6249390 2.6377752 2.6386168 2.6473623 :EIG00666: 2.6544097 2.6556709 2.6564523 2.6586145 2.6627899 :EIG00671: 2.6745819 2.6751533 2.6752080 2.6824695 2.6853671 :EIG00676: 2.6869685 2.6875636 2.6889485 2.7176515 2.7228860 :EIG00681: 2.7252543 2.7257356 2.7315510 2.7344820 2.7356218 :EIG00686: 2.7509747 2.7553373 2.7571943 2.7595304 2.7627044 :EIG00691: 2.7661588 2.7662977 2.7665166 2.7671456 2.7686853 :EIG00696: 2.7721712 2.7774289 2.7777733 2.7914350 2.7950770 :EIG00701: 2.7967836 2.8019818 2.8071594 2.8104056 2.8157496 :EIG00706: 2.8168305 2.8196257 2.8301367 2.8309156 2.8313239 :EIG00711: 2.8339442 2.8373995 2.8401856 2.8419887 2.8434681 :EIG00716: 2.8442076 2.8481787 2.8489334 2.8502923 2.8575277 :EIG00721: 2.8603782 2.8618010 2.8703809 2.8789134 2.8874661 :EIG00726: 2.8953328 2.8986110 2.8998413 2.9091383 2.9095929 :EIG00731: 2.9170267 2.9173446 2.9177799 2.9202358 2.9244607 :EIG00736: 2.9247237 2.9279091 2.9350043 2.9439044 2.9506630 :EIG00741: 2.9519539 2.9531657 2.9534896 2.9593091 2.9643431 :EIG00746: 2.9724507 2.9772572 2.9793309 2.9902806 2.9951463 :EIG00751: 3.0067536 3.0223541 3.0271778 3.0284926 3.0307107 :EIG00756: 3.0342623 3.0355893 3.0374980 3.0450930 3.0481569 :EIG00761: 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0.9995567 0.9996610 0.9996610 0.9997353 0.9997353 0.9999595 0.9999595 1.0021868 1.0021868 1.0113453 1.0113454 1.0241675 1.0241675 1.0289177 1.0289177 1.0291465 1.0291465 1.0300185 1.0300185 1.0310658 1.0310658 1.0387408 1.0387408 1.0411631 1.0411631 1.0423235 1.0423235 1.0440048 1.0440048 1.0495327 1.0495327 1.0525241 1.0525241 1.0539034 1.0539034 1.0548268 1.0548268 1.0556234 1.0556234 1.0571822 1.0571822 1.0574725 1.0574725 1.0575953 1.0575953 1.0577176 1.0577176 1.0588853 1.0588853 1.0641481 1.0641481 1.0727510 1.0727510 1.0782201 1.0782201 1.0807861 1.0807861 1.0914754 1.0914754 1.0916661 1.0916661 1.1144428 1.1144428 1.1150107 1.1150107 1.1248313 1.1248313 1.1338399 1.1338399 1.1437920 1.1437920 1.1498022 1.1498022 1.1616365 1.1616365 1.1642993 1.1642993 1.1808808 1.1808808 1.1847873 1.1847873 1.1854465 1.1854465 1.1862351 1.1862351 1.1887716 1.1887716 1.1913323 1.1913323 1.1958584 1.1958584 1.1961182 1.1961182 1.2008529 1.2008529 1.2016747 1.2016747 1.2041968 1.2041968 1.2094887 1.2094887 1.2105284 1.2105284 1.2122153 1.2122153 1.2132635 1.2132635 1.2178918 1.2178918 1.2197534 1.2197534 1.2203334 1.2203334 1.2284286 1.2284286 1.2284816 1.2284816 1.2287118 1.2287118 1.2329335 1.2329335 1.2336298 1.2336298 1.2345468 1.2345468 1.2363668 1.2363668 1.2370805 1.2370805 1.2401989 1.2401989 1.2483787 1.2483787 1.2503641 1.2503641 1.2536413 1.2536413 1.2840307 1.2840307 1.2844187 1.2844187 1.3132853 1.3132853 1.3198352 1.3198352 1.3201318 1.3201318 1.3251552 1.3251552 1.3273970 1.3273970 1.3282988 1.3282988 1.3316020 1.3316020 1.3369553 1.3369553 1.3645220 1.3645220 1.3669213 1.3669213 1.3710420 1.3710420 1.3759345 1.3759345 1.3787993 1.3787993 1.3790823 1.3790823 1.3793500 1.3793500 1.4054243 1.4054243 1.4063319 1.4063319 1.4292463 1.4292463 1.4638532 1.4638532 1.4640881 1.4640881 1.4765182 1.4765182 1.4767810 1.4767810 1.4774170 1.4774170 1.4775250 1.4775250 1.4868625 1.4868625 1.4886067 1.4886067 1.4982150 1.4982150 ******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.264015 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.056014.0457 1.0352 1.0352 1.0326 0.6818 1.2628 0.7045 1.2890 1.2892 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: 2.0254 -6.1666 5.8366 -3.0929 0.2210 -0.3827 14.0010 -3.6505 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 0.2175 0.1457 0.2378 4.8350 0.4458 0.0447 0.2737 QXX QXY QYY QZZ UP TO R :VZZ001: 0.03304 -0.00286 0.02580 -0.05884 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.264047 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.056114.0457 1.0352 1.0352 1.0326 0.6818 1.2628 0.7046 1.2890 1.2892 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: 2.0254 -6.1667 5.8366 -3.0929 0.2213 -0.3821 14.0010 -3.6506 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: 0.1455 0.2174 0.1457 0.2377 4.8347 0.4457 0.0447 0.2733 QXX QXY QYY QZZ UP TO R :VZZ002: 0.03393 0.00193 0.02418 -0.05811 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504357 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8996 5.2152 -0.5878 0.0117 -0.3659 0.0017 -0.4947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0324 0.3159 0.1656 0.3201 0.1490 0.3044 0.0123 0.3032 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09622 -3.28496 3.11448 -6.21070 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504111 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9137 -1.8998 5.2155 -0.5881 0.0120 -0.3577 0.0017 -0.4913 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: 0.0325 0.3153 0.1653 0.3206 0.1483 0.3036 0.0123 0.3035 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09728 -3.25741 3.08868 -6.18596 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504539 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3810 0.1608 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9136 -1.8998 5.2153 -0.5880 0.0117 -0.3667 0.0017 -0.4944 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: 0.0324 0.3157 0.1656 0.3199 0.1491 0.3045 0.0123 0.3032 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09902 3.28479 3.11492 -6.21394 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504219 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9137 -1.9000 5.2156 -0.5883 0.0120 -0.3572 0.0017 -0.4926 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: 0.0325 0.3153 0.1653 0.3211 0.1483 0.3038 0.0123 0.3033 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10069 3.25637 3.08776 -6.18845 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481439 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6401 -0.6870 0.1369 -0.1541 0.0027 -1.1984 0.0007 -1.6113 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0327 0.2409 3.6538 0.2860 0.0110 0.4025 0.0026 0.4141 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67668 -0.04949 -3.69343 7.37011 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481278 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7905 0.0137 0.0033 1.3121 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6402 -0.6872 0.1418 -0.1495 0.0027 -1.1976 0.0007 -1.6079 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: 0.0327 0.2364 3.6487 0.2830 0.0110 0.4021 0.0026 0.4136 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66424 -0.07825 -3.65695 7.32119 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481529 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3123 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6401 -0.6872 0.1361 -0.1548 0.0027 -1.1982 0.0007 -1.6104 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: 0.0327 0.2410 3.6547 0.2859 0.0110 0.4023 0.0026 0.4139 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67340 0.07853 -3.69040 7.36380 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481449 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7907 0.0137 0.0033 1.3121 1.3120 1.1955 0.0105 0.0010 0.0004 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: 1.6402 -0.6873 0.1414 -0.1499 0.0027 -1.1980 0.0007 -1.6083 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: 0.0326 0.2377 3.6493 0.2834 0.0110 0.4025 0.0026 0.4138 QXX QXY QYY QZZ UP TO R :VZZ010: -3.65990 0.05149 -3.65487 7.31477 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611748 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.3000 1.3000 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6320 -0.7970 0.2518 -0.1474 0.0065 -1.5817 0.0016 -2.3448 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: 0.0352 0.2720 3.6441 0.2906 0.0296 0.4520 0.0076 0.4159 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10607 8.34888 3.10534 -6.21141 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611812 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8959 0.0362 0.0092 1.3000 1.3000 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6320 -0.7970 0.2525 -0.1470 0.0065 -1.5816 0.0016 -2.3448 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: 0.0352 0.2717 3.6434 0.2904 0.0296 0.4521 0.0076 0.4162 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10651 8.34875 3.10583 -6.21234 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.016185 :SUM : SUM OF EIGENVALUES = -751.165463633 :XSUM : SUM OF EIGENVALUES = -751.696686739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3392084082 Phidc= 94.0795915406 Eimp-TrlogGimp= -43.149156081 Tr(Sigma*G)/2-Phidc= -50.7403831323 = 17.5629412716 sum_i Sigma_oo(i)*n(i)/2= 43.5793262721 *n/2= 44.2979716108 :EORB -29.8347976087 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 15.858050574 0.000000000 0.000000000 15.858050574 :1S 001: 1S -5586.623292759 Ry :2S 001: 2S -975.815118791 Ry :2PP001: 2P* -934.595536815 Ry :2P 001: 2P -814.950905247 Ry :3S 001: 3S -227.534877282 Ry :3PP001: 3P* -209.097181647 Ry :3P 001: 3P -182.897773137 Ry :3DD001: 3D* -152.169490637 Ry :3D 001: 3D -146.508785118 Ry :4S 001: 4S -47.830444168 Ry :4PP001: 4P* -40.054250686 Ry :4P 001: 4P -33.857776893 Ry :4DD001: 4D* -21.126256758 Ry :4D 001: 4D -19.976105640 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.313655139 0.000000000 0.000000000 -17.313655139 :1S 002: 1S -5586.623445038 Ry :2S 002: 2S -975.815272298 Ry :2PP002: 2P* -934.595690131 Ry :2P 002: 2P -814.951058676 Ry :3S 002: 3S -227.535023455 Ry :3PP002: 3P* -209.097328854 Ry :3P 002: 3P -182.897918197 Ry :3DD002: 3D* -152.169638860 Ry :3D 002: 3D -146.508932832 Ry :4S 002: 4S -47.830539997 Ry :4PP002: 4P* -40.054345727 Ry :4P 002: 4P -33.857864484 Ry :4DD002: 4D* -21.126342521 Ry :4D 002: 4D -19.976189109 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.179251512 0.000000000 0.000000000 -61.179251512 :1S 003: 1S -1169.797787919 Ry :2S 003: 2S -157.408514148 Ry :2PP003: 2P* -143.146753520 Ry :2P 003: 2P -138.118745734 Ry :3S 003: 3S -23.407543299 Ry :3PP003: 3P* -18.228764904 Ry :3P 003: 3P -17.458007846 Ry :3DD003: 3D* -8.371165071 Ry :3D 003: 3D -8.236673320 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 70.879755177 0.000000000 0.000000000 -70.879755177 :1S 004: 1S -1169.798064268 Ry :2S 004: 2S -157.408805747 Ry :2PP004: 2P* -143.147043877 Ry :2P 004: 2P -138.119036348 Ry :3S 004: 3S -23.407835086 Ry :3PP004: 3P* -18.229056912 Ry :3P 004: 3P -17.458299988 Ry :3DD004: 3D* -8.371458549 Ry :3D 004: 3D -8.236966846 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.686806713 0.000000000 0.000000000 -61.686806713 :1S 005: 1S -1169.798070022 Ry :2S 005: 2S -157.408783437 Ry :2PP005: 2P* -143.147024921 Ry :2P 005: 2P -138.119016775 Ry :3S 005: 3S -23.407792509 Ry :3PP005: 3P* -18.229014227 Ry :3P 005: 3P -17.458256609 Ry :3DD005: 3D* -8.371414066 Ry :3D 005: 3D -8.236922110 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.562895129 0.000000000 0.000000000 -71.562895129 :1S 006: 1S -1169.798310035 Ry :2S 006: 2S -157.409042877 Ry :2PP006: 2P* -143.147282398 Ry :2P 006: 2P -138.119274631 Ry :3S 006: 3S -23.408058610 Ry :3PP006: 3P* -18.229280490 Ry :3P 006: 3P -17.458523155 Ry :3DD006: 3D* -8.371681812 Ry :3D 006: 3D -8.237189960 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.238417430 0.000000000 0.000000000 -274.238417430 :1S 007: 1S -36.558541850 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.452356535 0.000000000 0.000000000 -273.452356535 :1S 008: 1S -36.558676543 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.191266536 0.000000000 0.000000000 -274.191266536 :1S 009: 1S -36.558653096 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.411018828 0.000000000 0.000000000 -273.411018828 :1S 010: 1S -36.558835608 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.594150646 153.858533124 -153.861040986 -1.243481943 :1S 011: 1S -36.613605034 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.615339783 153.876429464 -153.872387666 1.329991934 :1S 012: 1S -36.613643209 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7701.992023 0.000000 5496468.681294 5504170.673318 :RTO002: 2 7702.054571 0.000000 5496468.731282 5504170.785853 :RTO003: 3 163.907528 0.000000 72195.827353 72359.734881 :RTO004: 4 163.931073 0.000000 72195.826633 72359.757706 :RTO005: 5 163.909770 0.000000 72195.828532 72359.738302 :RTO006: 6 163.932943 0.000000 72195.827455 72359.760398 :RTO007: 7 15.099832 0.000000 304.081850 319.181682 :RTO008: 8 15.100662 0.000000 304.081724 319.182386 :RTO009: 9 15.099808 0.000000 304.081838 319.181645 :RTO010: 10 15.100688 0.000000 304.081741 319.182429 :RTO011: 11 14.906442 0.000000 304.063069 318.969512 :RTO012: 12 14.906619 0.000000 304.063092 318.969710 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3449851 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2640018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2640338 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041614 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039156 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5043431 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040231 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814388 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4812785 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815287 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814490 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6117478 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6118121 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01416 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3413954 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628943 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628981 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042459 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040179 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041299 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039250 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816485 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4816217 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816583 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4816074 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115108 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114913 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008365 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010591 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000841 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001018 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0001960 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000850 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0002423 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0004105 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001630 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001990 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002658 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0003720 :DIS : CHARGE DISTANCE ( 0.0010591 for atom 2 spin 1) 0.0003324 :BIG check (qbig,qrms,qtot) 0.353D-03 0.304D-03 0.332D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.492239965135370E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89109 DISTAN 0.272D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.602D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.199D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Bounds 0.542D-01 0.200D+00 0.427D+00 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 1.995 RED 0.805 PRED 0.254 NEXT 0.234 :INFO : DMIXM and Projections 0.542D-01 0.234D+00 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.392D-03 ANGLE= 83.6 DEGREES :DIRB : |BROYD|= 0.233D-02 |PRATT|= 0.914D-03 ANGLE= 85.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3435114 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2627453 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2627554 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041954 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040216 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041463 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038867 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816054 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815755 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816123 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815762 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115105 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114905 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.60508609 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 3.967 0.000 0.000 -3.967 partial forces :FOR002: 2.ATOM 5.021 0.000 0.000 5.021 partial forces :FOR003: 3.ATOM 4.684 0.000 0.000 -4.684 partial forces :FOR004: 4.ATOM 4.909 0.000 0.000 -4.909 partial forces :FOR005: 5.ATOM 4.490 0.000 0.000 -4.490 partial forces :FOR006: 6.ATOM 4.687 0.000 0.000 -4.687 partial forces :FOR007: 7.ATOM 90.330 0.000 0.000 90.330 partial forces :FOR008: 8.ATOM 89.523 0.000 0.000 89.523 partial forces :FOR009: 9.ATOM 90.195 0.000 0.000 90.195 partial forces :FOR010: 10.ATOM 89.394 0.000 0.000 89.394 partial forces :FOR011: 11.ATOM 78.845 -55.746 55.756 0.383 partial forces :FOR012: 12.ATOM 78.862 -55.768 55.756 -0.648 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -3.967 partial forces :FCA002: 2.ATOM 0.000 0.000 5.021 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.684 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.909 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.490 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.687 partial forces :FCA007: 7.ATOM 0.000 0.000 90.330 partial forces :FCA008: 8.ATOM 0.000 0.000 89.523 partial forces :FCA009: 9.ATOM 0.000 0.000 90.195 partial forces :FCA010: 10.ATOM 0.000 0.000 89.394 partial forces :FCA011: 11.ATOM -55.746 55.756 0.383 partial forces :FCA012: 12.ATOM -55.768 55.756 -0.648 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -3.966520458 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 5.021373045 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.683825716 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.909497415 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.489845754 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.686911270 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.329875995 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.523109892 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.195303711 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.393742069 partial forces :FGL011: 11.ATOM -55.745984417 55.756053860 0.382861444 partial forces :FGL012: 12.ATOM -55.767954501 55.755911243 -0.648058815 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83981E-01 :EFG001: EFG = -0.54382 *10**21 V / m**2 V20 TOT/SRF= -0.47097 -0.09860 V22 TOT/SRF= 0.00340 0.00003 V22M TOT/SRF= -0.00262 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27531 -0.00262 0.00000 0.27621 0.00000 0.00000 -0.00262 0.26851 0.00000 0.00000 0.26762 0.00000 0.00000 0.00000 -0.54382 0.00000 0.00000 -0.54382 MAIN DIRECTIONS OF THE EFG 1.0000 0.3408 0.0000 -0.3408 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.8 :ETA001: ASYMM. ETA = 0.01579 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83976E-01 :EFG002: EFG = -0.54262 *10**21 V / m**2 V20 TOT/SRF= -0.46993 -0.09861 V22 TOT/SRF= 0.00481 0.00002 V22M TOT/SRF= 0.00154 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27612 0.00154 0.00000 0.27636 0.00000 0.00000 0.00154 0.26650 0.00000 0.00000 0.26626 0.00000 0.00000 0.00000 -0.54262 0.00000 0.00000 -0.54262 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1561 0.0000 0.1561 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 8.9 :ETA002: ASYMM. ETA = 0.01862 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25190E+00 :EFG003: EFG = 6.42174 *10**21 V / m**2 V20 TOT/SRF= -5.39571 -0.03091 V22 TOT/SRF= -0.00966 -0.00007 V22M TOT/SRF= -3.30651 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10555 -3.30651 0.00000 -0.19131 0.00000 0.00000 -3.30651 3.12487 0.00000 0.00000 6.42174 0.00000 0.00000 0.00000 -6.23043 0.00000 0.00000 -6.23043 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9971 0.0000 0.9971 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94042 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25164E+00 :EFG004: EFG = 6.38208 *10**21 V / m**2 V20 TOT/SRF= -5.37623 -0.03093 V22 TOT/SRF= 0.00491 0.00007 V22M TOT/SRF= -3.27810 -0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10888 -3.27810 0.00000 6.38208 0.00000 0.00000 -3.27810 3.09906 0.00000 0.00000 -0.17414 0.00000 0.00000 0.00000 -6.20794 0.00000 0.00000 -6.20794 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 = 0.94543 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25185E+00 :EFG005: EFG = 6.42215 *10**21 V / m**2 V20 TOT/SRF= -5.39677 -0.03092 V22 TOT/SRF= -0.00827 -0.00007 V22M TOT/SRF= 3.30632 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10756 3.30632 0.00000 -0.19050 0.00000 0.00000 3.30632 3.12409 0.00000 0.00000 6.42215 0.00000 0.00000 0.00000 -6.23165 0.00000 0.00000 -6.23165 MAIN DIRECTIONS OF THE EFG 1.0000 0.9975 0.0000 -0.9975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94067 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25155E+00 :EFG006: EFG = 6.38150 *10**21 V / m**2 V20 TOT/SRF= -5.37692 -0.03094 V22 TOT/SRF= 0.00693 0.00008 V22M TOT/SRF= 3.27712 0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11129 3.27712 0.00000 6.38150 0.00000 0.00000 3.27712 3.09744 0.00000 0.00000 -0.17277 0.00000 0.00000 0.00000 -6.20873 0.00000 0.00000 -6.20873 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9979 0.0000 0.9979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94585 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69542E+00 :EFG007: EFG = 8.05992 *10**21 V / m**2 V20 TOT/SRF= 6.98010 0.56488 V22 TOT/SRF= 0.00813 -0.00002 V22M TOT/SRF= -0.04990 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02184 -0.04990 0.00000 -3.97941 0.00000 0.00000 -0.04990 -4.03809 0.00000 0.00000 -4.08052 0.00000 0.00000 0.00000 8.05992 0.00000 0.00000 8.05992 MAIN DIRECTIONS OF THE EFG 1.0000 0.8503 0.0000 -0.8503 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.4 :ETA007: ASYMM. ETA = 0.01254 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69522E+00 :EFG008: EFG = 8.01092 *10**21 V / m**2 V20 TOT/SRF= 6.93766 0.56445 V22 TOT/SRF= -0.00353 0.00008 V22M TOT/SRF= -0.07895 -0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00899 -0.07895 0.00000 -4.08449 0.00000 0.00000 -0.07895 -4.00193 0.00000 0.00000 -3.92643 0.00000 0.00000 0.00000 8.01092 0.00000 0.00000 8.01092 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9563 0.0000 0.9563 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.7 :ETA008: ASYMM. ETA = 0.01973 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69538E+00 :EFG009: EFG = 8.05809 *10**21 V / m**2 V20 TOT/SRF= 6.97851 0.56485 V22 TOT/SRF= 0.00795 -0.00003 V22M TOT/SRF= 0.07920 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02110 0.07920 0.00000 -3.94945 0.00000 0.00000 0.07920 -4.03699 0.00000 0.00000 -4.10864 0.00000 0.00000 0.00000 8.05809 0.00000 0.00000 8.05809 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9047 0.0000 0.9047 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.1 :ETA009: ASYMM. ETA = 0.01976 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69517E+00 :EFG010: EFG = 8.00900 *10**21 V / m**2 V20 TOT/SRF= 6.93600 0.56443 V22 TOT/SRF= -0.00213 0.00011 V22M TOT/SRF= 0.05185 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00663 0.05185 0.00000 -4.05640 0.00000 0.00000 0.05185 -4.00237 0.00000 0.00000 -3.95260 0.00000 0.00000 0.00000 8.00900 0.00000 0.00000 8.00900 MAIN DIRECTIONS OF THE EFG 1.0000 0.9598 0.0000 -0.9598 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.8 :ETA010: ASYMM. ETA = 0.01296 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54905E+00 :EFG011: EFG = 12.85256 *10**21 V / m**2 V20 TOT/SRF= -5.99284 -0.55154 V22 TOT/SRF= 0.00033 -0.00000 V22M TOT/SRF= 9.39251 0.95599 V21 TOT/SRF= 0.05718 0.00068 V21M TOT/SRF= -0.11525 -0.00155 3.46029 9.39251 0.05718 12.85256 0.00000 0.00000 9.39251 3.45964 -0.11525 0.00000 -6.93485 0.00000 0.05718 -0.11525 -6.91993 0.00000 0.00000 -5.91771 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0845 1.0000 1.0000 0.0875 -0.9995 -0.0029 1.0000 0.1720 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07914 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54903E+00 :EFG012: EFG = 12.85255 *10**21 V / m**2 V20 TOT/SRF= -5.99343 -0.55154 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39217 0.95598 V21 TOT/SRF= -0.05911 -0.00070 V21M TOT/SRF= 0.11281 0.00154 3.46066 9.39217 -0.05911 12.85255 0.00000 0.00000 9.39217 3.45995 0.11281 0.00000 -5.91714 0.00000 -0.05911 0.11281 -6.92061 0.00000 0.00000 -6.93541 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0843 1.0000 -0.9995 -0.0870 0.0027 -0.1713 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07923 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 22.663140798 0.000000000 0.000000000 -22.663140798 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.624350920 0.000000000 0.000000000 22.624350920 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.629269392 0.000000000 0.000000000 56.629269392 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.139822861 0.000000000 0.000000000 66.139822861 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.763096489 0.000000000 0.000000000 56.763096489 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.280991755 0.000000000 0.000000000 66.280991755 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.470428916 0.000000000 0.000000000 364.470428916 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.852505430 0.000000000 0.000000000 362.852505430 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.426095230 0.000000000 0.000000000 364.426095230 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.808043743 0.000000000 0.000000000 362.808043743 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.641058549 -209.749475585 209.758341281 1.585361864 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.639918873 -209.758507326 209.747096304 -1.663029118 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230917E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230917E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230930E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230930E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505733E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505733E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502468E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502468E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505637E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505637E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502400E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502400E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466018E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466018E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490223E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490223E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466553E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466553E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491195E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491195E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347282E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347282E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347261E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347261E-02 :DEN : DENSITY INTEGRAL = -154649.71638145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65275 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05618 -1.05616 :VZERO:v0,v0c,v0x 0.18809 0.65275 -0.46467 v5,v5c,v5x 0.18809 0.65275 -0.46467 :VZERY:v0,v0c,v0x -1.99233 -1.05618 -0.93615 v5,v5c,v5x -1.99230 -1.05616 -0.93615 :VZERX:v0,v0c,v0x -0.09591 0.50962 -0.60553 v5,v5c,v5x -0.09591 0.50962 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 160 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 159 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 147 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6557 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 148 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 177 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 171 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 168 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 207 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 204 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2721631 -6.2721613 -6.2721597 -6.2721595 -6.2718532 :EIG00006: -6.2718531 -6.2718524 -6.2718524 -3.6589859 -3.6589809 :EIG00011: -3.6589784 -3.6589759 -3.6589713 -3.6589706 -3.6589616 :EIG00016: -3.6589493 -3.6589104 -3.6589022 -3.6588935 -3.6588916 :EIG00021: -3.6588868 -3.6588810 -3.6588753 -3.6588730 -3.6572715 :EIG00026: -3.6572292 -3.6572195 -3.6571968 -3.6571654 -3.6571643 :EIG00031: -3.6571600 -3.6571383 -3.6512413 -3.6512407 -3.6512242 :EIG00036: -3.6512159 -3.6511733 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-0.0246845 :EIG00191: -0.0246589 -0.0246456 0.0719167 0.0719183 0.0734363 :EIG00196: 0.0734506 0.1554311 0.1554438 0.1564444 0.1564923 :EIG00201: 0.1584276 0.1584676 0.1594542 0.1594618 0.1845177 :EIG00206: 0.1847529 0.1866958 0.1890331 0.1927284 0.1927297 :EIG00211: 0.1962415 0.1962424 0.2040951 0.2043114 0.2049487 :EIG00216: 0.2056880 0.2083445 0.2087017 0.2092760 0.2097142 :EIG00221: 0.2447908 0.2538526 0.2641036 0.2683790 0.2893400 :EIG00226: 0.2894922 0.2898324 0.2900112 0.2905540 0.2909360 :EIG00231: 0.2915759 0.2930027 0.3313953 0.3319086 0.3356626 :EIG00236: 0.3372643 0.3497613 0.3504562 0.3514966 0.3523933 :EIG00241: 0.3586781 0.3587087 0.3616640 0.3617818 0.3617931 :EIG00246: 0.3631439 0.3638012 0.3645291 0.3654559 0.3666098 :EIG00251: 0.3753130 0.3823868 0.3827731 0.3829500 0.3838543 :EIG00256: 0.3843366 0.3904646 0.3944022 0.3957019 0.3965714 :EIG00261: 0.3982833 0.3991669 0.4003583 0.4010984 0.4019133 :EIG00266: 0.4033737 0.4136298 0.4165994 0.4171039 0.4195575 :EIG00271: 0.4216468 0.4219961 0.4229887 0.4232369 0.4258676 :EIG00276: 0.4259298 0.4259930 0.4262323 0.4299987 0.4306870 :EIG00281: 0.4375627 0.4376029 0.4448160 0.4448360 0.5122968 :EIG00286: 0.5123716 0.5194440 0.5196010 0.5288372 0.5291293 :EIG00291: 0.5345282 0.5347761 0.5452723 0.5452749 0.5457880 :EIG00296: 0.5458190 0.6130186 0.6130801 0.6132496 0.6139546 :EIG00301: 0.6151961 0.6160870 0.6163590 0.6165956 0.6869178 :EIG00306: 0.6869257 0.6878282 0.6878545 0.7261241 0.7313566 :EIG00311: 0.7342192 0.7343670 0.7960562 0.8047415 0.8080910 :EIG00316: 0.8182101 0.8195293 0.8290603 0.8373722 0.8377089 :EIG00321: 0.8397746 0.8400677 0.8428896 0.8563780 0.8762458 :EIG00326: 0.8762835 0.8928042 0.8928768 0.9194994 0.9196087 :EIG00331: 0.9196940 0.9364275 0.9431379 0.9437076 0.9458442 :EIG00336: 0.9563495 0.9648358 0.9690740 0.9873337 0.9996756 :EIG00341: 0.9997548 0.9998255 1.0000724 1.0022021 1.0113596 :EIG00346: 1.0241427 1.0256944 1.0259146 1.0267782 1.0276951 :EIG00351: 1.0387186 1.0412309 1.0424883 1.0442120 1.0494817 :EIG00356: 1.0528528 1.0537179 1.0539746 1.0556640 1.0570931 :EIG00361: 1.0573005 1.0573426 1.0574121 1.0586467 1.0638876 :EIG00366: 1.0724449 1.0780756 1.0803868 1.0914942 1.0915850 :EIG00371: 1.1145449 1.1150430 1.1248417 1.1338442 1.1438206 :EIG00376: 1.1498846 1.1626159 1.1635696 1.1811727 1.1841664 :EIG00381: 1.1860207 1.1860772 1.1888478 1.1908543 1.1958613 :EIG00386: 1.1960820 1.2008393 1.2014910 1.2041009 1.2095079 :EIG00391: 1.2105167 1.2122470 1.2132840 1.2178481 1.2199243 :EIG00396: 1.2202141 1.2284233 1.2286764 1.2287539 1.2333829 :EIG00401: 1.2336053 1.2342070 1.2363648 1.2369449 1.2401963 :EIG00406: 1.2481828 1.2504443 1.2534307 1.2842947 1.2844407 :EIG00411: 1.3133132 1.3198311 1.3202446 1.3251511 1.3279170 :EIG00416: 1.3280750 1.3316008 1.3369164 1.3645993 1.3670318 :EIG00421: 1.3710513 1.3760324 1.3787871 1.3792421 1.3793345 :EIG00426: 1.4055746 1.4064654 1.4292754 1.4650459 1.4652912 :EIG00431: 1.4765553 1.4768093 1.4773552 1.4774523 1.4883957 :EIG00436: 1.4894236 1.4985820 1.5119504 1.5141748 1.5229991 :EIG00441: 1.5233309 1.5310809 1.5418023 1.5422758 1.5438485 :EIG00446: 1.5458318 1.5466658 1.5628261 1.5775799 1.5834991 :EIG00451: 1.5911624 1.5942322 1.6023282 1.6027555 1.6041396 :EIG00456: 1.6045851 1.6086826 1.6145040 1.6148474 1.6181857 :EIG00461: 1.6230910 1.6244752 1.6256907 1.6257974 1.6406910 :EIG00466: 1.6430988 1.6598864 1.6638292 1.6740985 1.6862122 :EIG00471: 1.6960204 1.6983954 1.7067938 1.7163040 1.7209898 :EIG00476: 1.7215684 1.7223387 1.7298178 1.7306514 1.7512927 :EIG00481: 1.7597876 1.7642832 1.7700312 1.8000578 1.8145241 :EIG00486: 1.8177614 1.8356494 1.8357401 1.8420174 1.8422354 :EIG00491: 1.8622675 1.8624566 1.8734168 1.8755035 1.8895721 :EIG00496: 1.9007464 1.9007898 1.9106150 1.9152726 1.9204287 :EIG00501: 1.9365827 1.9471856 1.9521679 1.9554549 1.9579461 :EIG00506: 1.9602858 1.9622749 1.9670216 1.9751586 1.9768633 :EIG00511: 1.9769618 2.0042251 2.0173654 2.0231514 2.0246504 :EIG00516: 2.0284322 2.0358630 2.0368340 2.0369169 2.0473661 :EIG00521: 2.0562609 2.0567685 2.0573082 2.0643947 2.0669496 :EIG00526: 2.0696369 2.0722396 2.0724865 2.0786963 2.0805239 :EIG00531: 2.0815070 2.0828607 2.0860993 2.0863427 2.0873940 :EIG00536: 2.0898878 2.0968672 2.0970555 2.1090964 2.1144207 :EIG00541: 2.1200104 2.1288566 2.1349859 2.1373712 2.1386830 :EIG00546: 2.1392865 2.1412123 2.1451131 2.1463475 2.1516171 :EIG00551: 2.1528858 2.1536476 2.1566947 2.1593944 2.1616891 :EIG00556: 2.1620839 2.1634775 2.1689172 2.1693388 2.1698242 :EIG00561: 2.1715557 2.1746367 2.1816231 2.1833732 2.1934672 :EIG00566: 2.1983985 2.1984432 2.2169383 2.2197661 2.2214953 :EIG00571: 2.2308854 2.2412530 2.2482819 2.2494015 2.2892147 :EIG00576: 2.2933898 2.2985951 2.3011356 2.3028373 2.3079107 :EIG00581: 2.3123390 2.3141560 2.3165023 2.3198977 2.3238522 :EIG00586: 2.3263525 2.3443319 2.3468941 2.3549990 2.3583127 :EIG00591: 2.3590408 2.3599238 2.3632956 2.3635111 2.3643215 :EIG00596: 2.3725981 2.3759727 2.3763863 2.3798166 2.3881309 :EIG00601: 2.3906888 2.3953268 2.4036915 2.4049619 2.4084828 :EIG00606: 2.4089500 2.4094837 2.4109289 2.4114664 2.4194912 :EIG00611: 2.4261974 2.4264736 2.4359705 2.4364878 2.4398492 :EIG00616: 2.4401021 2.4420466 2.4424412 2.4483981 2.4507607 :EIG00621: 2.4528589 2.4571080 2.4607079 2.4618187 2.4647696 :EIG00626: 2.4661914 2.4693257 2.4700066 2.4863456 2.4915452 :EIG00631: 2.4936438 2.4950419 2.4980285 2.5009663 2.5184038 :EIG00636: 2.5229122 2.5264683 2.5272417 2.5304515 2.5336031 :EIG00641: 2.5360066 2.5429959 2.5447372 2.5454560 2.5499119 :EIG00646: 2.5526278 2.5588226 2.5594753 2.5612836 2.5631005 :EIG00651: 2.5679031 2.5696946 2.5802126 2.5836116 2.5863920 :EIG00656: 2.5910005 2.6052016 2.6055874 2.6061464 2.6140992 :EIG00661: 2.6185828 2.6249548 2.6377888 2.6386320 2.6473783 :EIG00666: 2.6544237 2.6556841 2.6564675 2.6586249 2.6628039 :EIG00671: 2.6745950 2.6751680 2.6752208 2.6824836 2.6853823 :EIG00676: 2.6869839 2.6875705 2.6889561 2.7176644 2.7228893 :EIG00681: 2.7252616 2.7257442 2.7315655 2.7344955 2.7356292 :EIG00686: 2.7509844 2.7553481 2.7572073 2.7595327 2.7627124 :EIG00691: 2.7661744 2.7663074 2.7665231 2.7671500 2.7686929 :EIG00696: 2.7721803 2.7774356 2.7777827 2.7914416 2.7950866 :EIG00701: 2.7967937 2.8019943 2.8071700 2.8104129 2.8157596 :EIG00706: 2.8168329 2.8196276 2.8301456 2.8309253 2.8313296 :EIG00711: 2.8339540 2.8374077 2.8401904 2.8419908 2.8434778 :EIG00716: 2.8442168 2.8481837 2.8489345 2.8503000 2.8575300 :EIG00721: 2.8603874 2.8618035 2.8703868 2.8789208 2.8874726 :EIG00726: 2.8953469 2.8986215 2.8998487 2.9091434 2.9095993 :EIG00731: 2.9170340 2.9173523 2.9177913 2.9202478 2.9244730 :EIG00736: 2.9247293 2.9279190 2.9350169 2.9439094 2.9506724 :EIG00741: 2.9519671 2.9531728 2.9534982 2.9593117 2.9643456 :EIG00746: 2.9724634 2.9772625 2.9793394 2.9902932 2.9951571 :EIG00751: 3.0067632 3.0223649 3.0271885 3.0285021 3.0307221 :EIG00756: 3.0342728 3.0355924 3.0375033 3.0451068 3.0481695 :EIG00761: 3.0499783 3.0524534 3.0558282 3.0582916 3.0626494 :EIG00766: 3.0711342 3.0720822 3.0815985 3.0826312 3.0856360 :EIG00771: 3.0921742 3.0940190 3.0980842 3.1059667 3.1083109 :EIG00776: 3.1160257 3.1169646 3.1185039 3.1225291 3.1242094 :EIG00781: 3.1252528 3.1321122 3.1329165 3.1413696 3.1447681 :EIG00786: 3.1476745 3.1493839 3.1504221 3.1568463 3.1628374 :EIG00791: 3.1640061 3.1666696 3.1677713 3.1717255 3.1722993 :EIG00796: 3.1738747 3.1760628 3.1824811 3.1856032 3.1868158 :EIG00801: 3.1894967 3.1939807 3.1950979 3.2038491 3.2055347 :EIG00806: 3.2056328 3.2193536 3.2239194 3.2262871 3.2288247 :EIG00811: 3.2307695 3.2376441 3.2433964 3.2443363 3.2455879 :EIG00816: 3.2516442 3.2528632 3.2571419 3.2588861 3.2761225 :EIG00821: 3.2783044 3.2839763 3.2912927 3.2951111 3.2983005 :EIG00826: 3.3054130 3.3128612 3.3171100 3.3300457 3.3569197 :EIG00831: 3.3658744 3.3716642 3.3738843 3.3787790 3.3799127 :EIG00836: 3.3841363 3.3875433 3.3878802 3.3882342 3.3974368 :EIG00841: 3.4015924 3.4025096 3.4110646 3.4123927 3.4145875 :EIG00846: 3.4206328 3.4317901 3.4337260 3.4355483 3.4355520 :EIG00851: 3.4454791 3.4479040 3.4494580 3.4506864 3.4563175 :EIG00856: 3.4586582 3.4588136 3.4643736 3.4668075 3.4694350 :EIG00861: 3.4719315 3.4769473 3.4806994 3.4890166 3.4955764 :EIG00866: 3.4977146 3.5012431 3.5021802 3.5031450 3.5068769 :EIG00871: 3.5083565 3.5083624 3.5135885 3.5155471 3.5206943 :EIG00876: 3.5229694 3.5234545 3.5241383 3.5260886 3.5408062 :EIG00881: 3.5473230 3.5498276 3.5523248 3.5584344 3.5587784 :EIG00886: 3.5622729 3.5663703 3.5677977 3.5759866 3.5764836 :EIG00891: 3.5782946 3.5816041 3.5865013 3.5929441 3.5934198 :EIG00896: 3.6017913 3.6024613 3.6033567 3.6070039 3.6099843 :EIG00901: 3.6100547 3.6132324 3.6136664 3.6140256 3.6205046 :EIG00906: 3.6214254 3.6247307 3.6251387 3.6269919 3.6313724 :EIG00911: 3.6350282 3.6395451 3.6439466 3.6474179 3.6511725 :EIG00916: 3.6532355 3.6590352 3.6625986 3.6688415 3.6695254 :EIG00921: 3.6907356 3.6937129 3.6986352 3.7054968 3.7087845 :EIG00926: 3.7105966 3.7130588 3.7140120 3.7168839 3.7176526 :EIG00931: 3.7235033 3.7266356 3.7326454 3.7343031 3.7433019 :EIG00936: 3.7514207 3.7517754 3.7543171 3.7611250 3.7611949 :EIG00941: 3.7632648 3.7660859 3.7670757 3.7698181 3.7760119 :EIG00946: 3.7779230 3.7797035 3.7809193 3.7884172 3.7905481 :EIG00951: 3.7970379 3.7980883 3.8015820 3.8043198 3.8064022 :EIG00956: 3.8065131 3.8073039 3.8199733 3.8203142 3.8205045 :EIG00961: 3.8232110 3.8238229 3.8278031 3.8303922 3.8415357 :EIG00966: 3.8420859 3.8433454 3.8483921 3.8505692 3.8543043 :EIG00971: 3.8559565 3.8575017 3.8624246 3.8631353 3.8694565 :EIG00976: 3.8706789 3.8737547 3.8740931 3.8784379 3.8798076 :EIG00981: 3.8839782 3.8863369 3.8897687 3.8927571 3.8932135 :EIG00986: 3.8976602 3.9059271 3.9119286 3.9136937 3.9157554 :EIG00991: 3.9162208 3.9173462 3.9199848 3.9209681 3.9232231 :EIG00996: 3.9233202 3.9346332 3.9364571 3.9400124 3.9400263 :EIG01001: 3.9401465 3.9473111 3.9501388 3.9544345 3.9572300 :EIG01006: 3.9640670 3.9665551 3.9674858 3.9732160 3.9742382 :EIG01011: 3.9764915 3.9785414 3.9810966 3.9815226 3.9824526 :EIG01016: 3.9924667 3.9943805 3.9982558 3.9992126 4.0174596 :EIG01021: 4.0186859 4.0192028 4.0219623 4.0236076 4.0264613 :EIG01026: 4.0292895 4.0339638 4.0363004 4.0458459 4.0500776 :EIG01031: 4.0511394 4.0521174 4.0579235 4.0624281 4.0631382 :EIG01036: 4.0675061 4.0743381 4.0748452 4.0821559 4.0843789 :EIG01041: 4.0863812 4.0875264 4.0878498 4.0911762 4.0946139 :EIG01046: 4.1040475 4.1075256 4.1097315 4.1106138 4.1106310 :EIG01051: 4.1177815 4.1254386 4.1288207 4.1345856 4.1443182 :EIG01056: 4.1462029 4.1493591 4.1547773 4.1594142 4.1656182 :EIG01061: 4.1704465 4.1746641 4.1802778 4.1820885 4.1839756 :EIG01066: 4.1900091 4.1920463 4.1954167 4.1978333 4.1986032 :EIG01071: 4.2051325 4.2095350 4.2141767 4.2159649 4.2200899 :EIG01076: 4.2207138 4.2212438 4.2379882 4.2496295 4.2499622 :EIG01081: 4.2590100 4.2646689 4.2660346 4.2702586 4.2728493 :EIG01086: 4.2765082 4.2771021 4.2808894 4.2854978 4.2885081 :EIG01091: 4.2905910 4.2944788 4.2982056 4.2985037 4.3021016 :EIG01096: 4.3033798 4.3051519 4.3201886 4.3251450 4.3302306 :EIG01101: 4.3304049 4.3354272 4.3404717 4.3425018 4.3453871 :EIG01106: 4.3459972 4.3521638 4.3626996 4.3663620 4.3667560 :EIG01111: 4.3680935 4.3718825 4.3758087 4.3812011 4.3829602 :EIG01116: 4.3896561 4.3974181 4.3974390 4.4002513 4.4018820 :EIG01121: 4.4040473 4.4056842 4.4085252 4.4160262 4.4206970 :EIG01126: 4.4253245 4.4270050 4.4276183 4.4287415 4.4302168 :EIG01131: 4.4345222 4.4352308 4.4412787 4.4435376 4.4450855 :EIG01136: 4.4505969 4.4509670 4.4510083 4.4530756 4.4609507 :EIG01141: 4.4630948 4.4647585 4.4654026 4.4668352 4.4713945 :EIG01146: 4.4723383 4.4741273 4.4795242 4.4885405 4.4929602 :EIG01151: 4.4947991 4.4960132 4.5011756 4.5018164 4.5058010 :EIG01156: 4.5063217 4.5149889 4.5162769 4.5195832 4.5213460 :EIG01161: 4.5225178 4.5389684 4.5394163 4.5408313 4.5444898 :EIG01166: 4.5479172 4.5531362 4.5583726 4.5598232 4.5606984 :EIG01171: 4.5643150 4.5686612 4.5733895 4.5811405 4.5828271 :EIG01176: 4.5843639 4.5884970 4.5887620 4.5906912 4.5938965 :EIG01181: 4.5992646 4.6035765 4.6047573 4.6086524 4.6087125 :EIG01186: 4.6140809 4.6144410 4.6220114 4.6249427 4.6262034 :EIG01191: 4.6267909 4.6326495 4.6346247 4.6348475 4.6356974 :EIG01196: 4.6376792 4.6470510 4.6475035 4.6492082 4.6502658 :EIG01201: 4.6533355 4.6613395 4.6672255 4.6689821 4.6776086 :EIG01206: 4.6779967 4.6785121 4.6847996 4.6905258 4.6913312 :EIG01211: 4.6920622 4.7037089 4.7094628 4.7143888 4.7201540 :EIG01216: 4.7210761 4.7244376 4.7265026 4.7286637 4.7323752 :EIG01221: 4.7363575 4.7377152 4.7409916 4.7435924 4.7443284 :EIG01226: 4.7483846 4.7576805 4.7604705 4.7624734 4.7634570 :EIG01231: 4.7721032 4.7721135 4.7751588 4.7787862 4.7789534 :EIG01236: 4.7856747 4.7864897 4.7875694 4.7975557 4.7992162 :EIG01241: 4.8088510 4.8128536 4.8152534 4.8169155 4.8354907 :EIG01246: 4.8380123 4.8389704 4.8458331 4.8464460 4.8512955 :EIG01251: 4.8542024 4.8602690 4.8742544 4.8765779 4.8846755 :EIG01256: 4.8880148 4.8893777 4.8906680 4.8930110 4.8935136 :EIG01261: 4.8979816 4.8987113 4.8995216 4.9010386 4.9096728 :EIG01266: 4.9136456 4.9173276 4.9182207 4.9201342 4.9220837 :EIG01271: 4.9226774 4.9252968 4.9279456 4.9311687 4.9318032 :EIG01276: 4.9323887 4.9345314 4.9395917 4.9489847 4.9490968 :EIG01281: 4.9514856 4.9543971 4.9546404 4.9603434 4.9609985 :EIG01286: 4.9685994 4.9730548 4.9747647 4.9748813 4.9792921 :EIG01291: 4.9829012 4.9849175 4.9920957 4.9931347 4.9961922 :EIG01296: 4.9972667 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2721631 -6.2721631 -6.2721613 -6.2721613 -6.2721597 -6.2721597 -6.2721595 -6.2721595 -6.2718532 -6.2718532 -6.2718531 -6.2718531 -6.2718524 -6.2718524 -6.2718524 -6.2718524 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.265120 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.057114.0457 1.0352 1.0352 1.0326 0.6819 1.2631 0.7046 1.2893 1.2895 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: 2.0256 -6.1660 5.8367 -3.0929 0.2731 -0.3141 14.0010 -3.6506 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: 0.1452 0.2163 0.1456 0.2386 4.7840 0.4440 0.0447 0.2753 QXX QXY QYY QZZ UP TO R :VZZ001: 0.03531 -0.00316 0.02793 -0.06323 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.265131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.057114.0457 1.0352 1.0352 1.0326 0.6819 1.2631 0.7046 1.2893 1.2895 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 -6.1660 5.8367 -3.0929 0.2740 -0.3132 14.0010 -3.6507 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: 0.1452 0.2160 0.1456 0.2386 4.7832 0.4441 0.0447 0.2748 QXX QXY QYY QZZ UP TO R :VZZ002: 0.03620 0.00203 0.02616 -0.06237 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504337 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8998 5.2141 -0.5880 0.0113 -0.3775 0.0017 -0.4989 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: 0.0325 0.3193 0.1668 0.3209 0.1494 0.3047 0.0123 0.3033 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09678 -3.28480 3.11504 -6.21182 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504046 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1603 0.0141 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9135 -1.9000 5.2143 -0.5882 0.0116 -0.3700 0.0017 -0.4973 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: 0.0327 0.3184 0.1664 0.3211 0.1487 0.3044 0.0124 0.3034 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09787 -3.25734 3.08928 -6.18715 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504468 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8999 5.2142 -0.5881 0.0113 -0.3777 0.0017 -0.4981 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: 0.0325 0.3192 0.1667 0.3210 0.1494 0.3047 0.0123 0.3033 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09885 3.28459 3.11459 -6.21344 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504191 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9135 -1.9002 5.2144 -0.5884 0.0116 -0.3697 0.0017 -0.4988 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: 0.0327 0.3189 0.1664 0.3212 0.1487 0.3043 0.0124 0.3030 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10033 3.25622 3.08759 -6.18792 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481557 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6400 -0.6871 0.1331 -0.1577 0.0027 -1.1880 0.0007 -1.5949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0328 0.2370 3.6577 0.2864 0.0110 0.3993 0.0026 0.4110 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67631 -0.04968 -3.69364 7.36995 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481414 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3122 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6401 -0.6873 0.1356 -0.1554 0.0027 -1.1875 0.0007 -1.5878 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0328 0.2333 3.6551 0.2829 0.0110 0.3988 0.0026 0.4109 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66452 -0.07813 -3.65662 7.32114 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481547 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3123 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6400 -0.6872 0.1337 -0.1571 0.0027 -1.1861 0.0007 -1.5929 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: 0.0327 0.2368 3.6572 0.2861 0.0110 0.3992 0.0026 0.4109 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67514 0.07838 -3.69197 7.36711 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481456 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7907 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6401 -0.6873 0.1350 -0.1560 0.0027 -1.1895 0.0007 -1.5900 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0328 0.2337 3.6557 0.2831 0.0110 0.3990 0.0026 0.4109 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66156 0.05167 -3.65670 7.31826 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611658 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8957 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2380 -0.1546 0.0069 -1.4978 0.0017 -2.2525 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: 0.0351 0.2734 3.6577 0.2926 0.0293 0.4516 0.0075 0.4146 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10562 8.34789 3.10497 -6.21058 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611713 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2380 -0.1546 0.0069 -1.4978 0.0017 -2.2530 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: 0.0351 0.2730 3.6578 0.2923 0.0293 0.4517 0.0075 0.4148 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10613 8.34771 3.10538 -6.21151 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.024545 :SUM : SUM OF EIGENVALUES = -751.174191508 :XSUM : SUM OF EIGENVALUES = -751.692336353 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3428638455 Phidc= 94.0625871222 Eimp-TrlogGimp= -43.1532140036 Tr(Sigma*G)/2-Phidc= -50.7197232767 = 17.5635761608 sum_i Sigma_oo(i)*n(i)/2= 43.5836966352 *n/2= 44.2915660269 :EORB -29.8226498366 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 17.812139863 0.000000000 0.000000000 17.812139863 :1S 001: 1S -5586.623373372 Ry :2S 001: 2S -975.815198172 Ry :2PP001: 2P* -934.595616811 Ry :2P 001: 2P -814.950984881 Ry :3S 001: 3S -227.534951470 Ry :3PP001: 3P* -209.097256071 Ry :3P 001: 3P -182.897847370 Ry :3DD001: 3D* -152.169565513 Ry :3D 001: 3D -146.508859864 Ry :4S 001: 4S -47.830522602 Ry :4PP001: 4P* -40.054329272 Ry :4P 001: 4P -33.857856459 Ry :4DD001: 4D* -21.126336580 Ry :4D 001: 4D -19.976185738 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.725631276 0.000000000 0.000000000 -17.725631276 :1S 002: 1S -5586.623468036 Ry :2S 002: 2S -975.815298219 Ry :2PP002: 2P* -934.595715654 Ry :2P 002: 2P -814.951084496 Ry :3S 002: 3S -227.535054161 Ry :3PP002: 3P* -209.097358975 Ry :3P 002: 3P -182.897949418 Ry :3DD002: 3D* -152.169668578 Ry :3D 002: 3D -146.508962819 Ry :4S 002: 4S -47.830592725 Ry :4PP002: 4P* -40.054398709 Ry :4P 002: 4P -33.857920341 Ry :4DD002: 4D* -21.126398927 Ry :4D 002: 4D -19.976246361 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.289808883 0.000000000 0.000000000 -61.289808883 :1S 003: 1S -1169.797867118 Ry :2S 003: 2S -157.408589135 Ry :2PP003: 2P* -143.146829204 Ry :2P 003: 2P -138.118821299 Ry :3S 003: 3S -23.407611370 Ry :3PP003: 3P* -18.228833007 Ry :3P 003: 3P -17.458075751 Ry :3DD003: 3D* -8.371233050 Ry :3D 003: 3D -8.236741226 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 70.987102965 0.000000000 0.000000000 -70.987102965 :1S 004: 1S -1169.798080888 Ry :2S 004: 2S -157.408820981 Ry :2PP004: 2P* -143.147059375 Ry :2P 004: 2P -138.119051800 Ry :3S 004: 3S -23.407846377 Ry :3PP004: 3P* -18.229068231 Ry :3P 004: 3P -17.458311196 Ry :3DD004: 3D* -8.371469925 Ry :3D 004: 3D -8.236978185 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.383425011 0.000000000 0.000000000 -61.383425011 :1S 005: 1S -1169.797963021 Ry :2S 005: 2S -157.408680765 Ry :2PP005: 2P* -143.146921485 Ry :2P 005: 2P -138.118913469 Ry :3S 005: 3S -23.407697772 Ry :3PP005: 3P* -18.228919422 Ry :3P 005: 3P -17.458162007 Ry :3DD005: 3D* -8.371319245 Ry :3D 005: 3D -8.236827362 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.091055774 0.000000000 0.000000000 -71.091055774 :1S 006: 1S -1169.798277463 Ry :2S 006: 2S -157.409009563 Ry :2PP006: 2P* -143.147249119 Ry :2P 006: 2P -138.119241345 Ry :3S 006: 3S -23.408026652 Ry :3PP006: 3P* -18.229248492 Ry :3P 006: 3P -17.458491174 Ry :3DD006: 3D* -8.371649586 Ry :3D 006: 3D -8.237157738 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.224879517 0.000000000 0.000000000 -274.224879517 :1S 007: 1S -36.558644978 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.426752291 0.000000000 0.000000000 -273.426752291 :1S 008: 1S -36.558785449 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.194101273 0.000000000 0.000000000 -274.194101273 :1S 009: 1S -36.558679799 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.393908424 0.000000000 0.000000000 -273.393908424 :1S 010: 1S -36.558840472 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.695574341 153.930542613 -153.932989239 -1.177269095 :1S 011: 1S -36.613569619 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.699834429 153.936623525 -153.932649459 1.213786926 :1S 012: 1S -36.613610339 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.032912 0.000000 5496468.679136 5504170.712048 :RTO002: 2 7702.051118 0.000000 5496468.707596 5504170.758714 :RTO003: 3 163.908083 0.000000 72195.827760 72359.735843 :RTO004: 4 163.930954 0.000000 72195.826840 72359.757794 :RTO005: 5 163.908969 0.000000 72195.828101 72359.737070 :RTO006: 6 163.932972 0.000000 72195.827436 72359.760408 :RTO007: 7 15.099980 0.000000 304.081894 319.181874 :RTO008: 8 15.100877 0.000000 304.081758 319.182635 :RTO009: 9 15.099877 0.000000 304.081888 319.181764 :RTO010: 10 15.101018 0.000000 304.081770 319.182788 :RTO011: 11 14.906810 0.000000 304.063060 318.969869 :RTO012: 12 14.906798 0.000000 304.063094 318.969892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3457017 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2651065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2651178 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041415 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038501 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042721 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039954 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815568 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814140 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815470 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814557 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116583 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117129 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.02250 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3435114 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2627453 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2627554 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041954 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040216 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041463 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038867 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816054 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815755 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816123 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815762 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115105 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114905 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017827 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018235 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000408 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001397 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0001134 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000971 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000581 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001757 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000652 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001303 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001506 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002436 :DIS : CHARGE DISTANCE ( 0.0018235 for atom 2 spin 1) 0.0003725 :BIG check (qbig,qrms,qtot) 0.608D-03 0.492D-03 0.372D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.832285002537496E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89500 DISTAN 0.337D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.883D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.203D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Bounds 0.380D-01 0.200D+00 0.568D+00 0.380D-01 :DIRM : MEMORY 8/8 RESCALE 2.028 RED 1.427 PRED 0.234 NEXT 0.176 :INFO : DMIXM and Projections 0.380D-01 0.176D+00 :DIRP : |BROYD|= 0.679D-03 |PRATT|= 0.346D-03 ANGLE= 19.5 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.917D-03 ANGLE= 24.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3420642 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628602 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628698 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042057 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040381 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041482 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039079 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816037 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815846 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816228 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815893 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115270 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114998 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.59023881 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.851 0.000 0.000 -4.851 partial forces :FOR002: 2.ATOM 4.899 0.000 0.000 4.899 partial forces :FOR003: 3.ATOM 4.661 0.000 0.000 -4.661 partial forces :FOR004: 4.ATOM 4.847 0.000 0.000 -4.847 partial forces :FOR005: 5.ATOM 4.620 0.000 0.000 -4.620 partial forces :FOR006: 6.ATOM 4.810 0.000 0.000 -4.810 partial forces :FOR007: 7.ATOM 90.246 0.000 0.000 90.246 partial forces :FOR008: 8.ATOM 89.426 0.000 0.000 89.426 partial forces :FOR009: 9.ATOM 90.232 0.000 0.000 90.232 partial forces :FOR010: 10.ATOM 89.414 0.000 0.000 89.414 partial forces :FOR011: 11.ATOM 78.945 -55.819 55.825 0.408 partial forces :FOR012: 12.ATOM 78.940 -55.822 55.814 -0.449 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.851 partial forces :FCA002: 2.ATOM 0.000 0.000 4.899 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.661 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.847 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.620 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.810 partial forces :FCA007: 7.ATOM 0.000 0.000 90.246 partial forces :FCA008: 8.ATOM 0.000 0.000 89.426 partial forces :FCA009: 9.ATOM 0.000 0.000 90.232 partial forces :FCA010: 10.ATOM 0.000 0.000 89.414 partial forces :FCA011: 11.ATOM -55.819 55.825 0.408 partial forces :FCA012: 12.ATOM -55.822 55.814 -0.449 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.851000935 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.898719644 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.660539491 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.847280104 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.620328522 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.810064019 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.245549399 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.425753139 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.231993957 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.414135319 partial forces :FGL011: 11.ATOM -55.818932972 55.825352042 0.408092769 partial forces :FGL012: 12.ATOM -55.821883801 55.814446845 -0.449242192 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83942E-01 :EFG001: EFG = -0.52786 *10**21 V / m**2 V20 TOT/SRF= -0.45714 -0.09852 V22 TOT/SRF= 0.00339 0.00003 V22M TOT/SRF= -0.00251 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26731 -0.00251 0.00000 0.26814 0.00000 0.00000 -0.00251 0.26054 0.00000 0.00000 0.25972 0.00000 0.00000 0.00000 -0.52786 0.00000 0.00000 -0.52786 MAIN DIRECTIONS OF THE EFG 1.0000 0.3299 0.0000 -0.3299 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.3 :ETA001: ASYMM. ETA = 0.01596 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83936E-01 :EFG002: EFG = -0.52662 *10**21 V / m**2 V20 TOT/SRF= -0.45606 -0.09852 V22 TOT/SRF= 0.00474 0.00002 V22M TOT/SRF= 0.00152 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26805 0.00152 0.00000 0.26828 0.00000 0.00000 0.00152 0.25857 0.00000 0.00000 0.25833 0.00000 0.00000 0.00000 -0.52662 0.00000 0.00000 -0.52662 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1564 0.0000 0.1564 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 8.9 :ETA002: ASYMM. ETA = 0.01889 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25188E+00 :EFG003: EFG = 6.42169 *10**21 V / m**2 V20 TOT/SRF= -5.39591 -0.03091 V22 TOT/SRF= -0.00964 -0.00007 V22M TOT/SRF= -3.30635 -0.02599 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10569 -3.30635 0.00000 -0.19103 0.00000 0.00000 -3.30635 3.12497 0.00000 0.00000 6.42169 0.00000 0.00000 0.00000 -6.23066 0.00000 0.00000 -6.23066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9971 0.0000 0.9971 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94050 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25162E+00 :EFG004: EFG = 6.38209 *10**21 V / m**2 V20 TOT/SRF= -5.37636 -0.03094 V22 TOT/SRF= 0.00489 0.00007 V22M TOT/SRF= -3.27805 -0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10894 -3.27805 0.00000 6.38209 0.00000 0.00000 -3.27805 3.09915 0.00000 0.00000 -0.17401 0.00000 0.00000 0.00000 -6.20809 0.00000 0.00000 -6.20809 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 = 0.94547 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25184E+00 :EFG005: EFG = 6.42210 *10**21 V / m**2 V20 TOT/SRF= -5.39699 -0.03093 V22 TOT/SRF= -0.00825 -0.00007 V22M TOT/SRF= 3.30614 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10771 3.30614 0.00000 -0.19019 0.00000 0.00000 3.30614 3.12420 0.00000 0.00000 6.42210 0.00000 0.00000 0.00000 -6.23191 0.00000 0.00000 -6.23191 MAIN DIRECTIONS OF THE EFG 1.0000 0.9975 0.0000 -0.9975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94077 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25154E+00 :EFG006: EFG = 6.38153 *10**21 V / m**2 V20 TOT/SRF= -5.37708 -0.03094 V22 TOT/SRF= 0.00691 0.00008 V22M TOT/SRF= 3.27706 0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11137 3.27706 0.00000 6.38153 0.00000 0.00000 3.27706 3.09755 0.00000 0.00000 -0.17261 0.00000 0.00000 0.00000 -6.20891 0.00000 0.00000 -6.20891 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9979 0.0000 0.9979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94590 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69539E+00 :EFG007: EFG = 8.05931 *10**21 V / m**2 V20 TOT/SRF= 6.97957 0.56486 V22 TOT/SRF= 0.00798 -0.00002 V22M TOT/SRF= -0.04987 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02168 -0.04987 0.00000 -3.97915 0.00000 0.00000 -0.04987 -4.03763 0.00000 0.00000 -4.08016 0.00000 0.00000 0.00000 8.05931 0.00000 0.00000 8.05931 MAIN DIRECTIONS OF THE EFG 1.0000 0.8528 0.0000 -0.8528 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.5 :ETA007: ASYMM. ETA = 0.01253 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69520E+00 :EFG008: EFG = 8.01019 *10**21 V / m**2 V20 TOT/SRF= 6.93703 0.56442 V22 TOT/SRF= -0.00339 0.00008 V22M TOT/SRF= -0.07889 -0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00849 -0.07889 0.00000 -4.08406 0.00000 0.00000 -0.07889 -4.00170 0.00000 0.00000 -3.92613 0.00000 0.00000 0.00000 8.01019 0.00000 0.00000 8.01019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9579 0.0000 0.9579 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.8 :ETA008: ASYMM. ETA = 0.01972 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69536E+00 :EFG009: EFG = 8.05743 *10**21 V / m**2 V20 TOT/SRF= 6.97794 0.56482 V22 TOT/SRF= 0.00780 -0.00003 V22M TOT/SRF= 0.07915 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02092 0.07915 0.00000 -3.94919 0.00000 0.00000 0.07915 -4.03651 0.00000 0.00000 -4.10824 0.00000 0.00000 0.00000 8.05743 0.00000 0.00000 8.05743 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9063 0.0000 0.9063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.2 :ETA009: ASYMM. ETA = 0.01974 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69515E+00 :EFG010: EFG = 8.00819 *10**21 V / m**2 V20 TOT/SRF= 6.93530 0.56440 V22 TOT/SRF= -0.00199 0.00011 V22M TOT/SRF= 0.05185 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00609 0.05185 0.00000 -4.05598 0.00000 0.00000 0.05185 -4.00210 0.00000 0.00000 -3.95221 0.00000 0.00000 0.00000 8.00819 0.00000 0.00000 8.00819 MAIN DIRECTIONS OF THE EFG 1.0000 0.9623 0.0000 -0.9623 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.9 :ETA010: ASYMM. ETA = 0.01296 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54906E+00 :EFG011: EFG = 12.85195 *10**21 V / m**2 V20 TOT/SRF= -5.99222 -0.55149 V22 TOT/SRF= 0.00033 -0.00000 V22M TOT/SRF= 9.39226 0.95593 V21 TOT/SRF= 0.05721 0.00067 V21M TOT/SRF= -0.11476 -0.00154 3.45994 9.39226 0.05721 12.85195 0.00000 0.00000 9.39226 3.45928 -0.11476 0.00000 -5.91789 0.00000 0.05721 -0.11476 -6.91921 0.00000 0.00000 -6.93406 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0844 1.0000 -0.9995 0.0873 -0.0029 0.1717 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07907 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54904E+00 :EFG012: EFG = 12.85191 *10**21 V / m**2 V20 TOT/SRF= -5.99277 -0.55148 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39191 0.95592 V21 TOT/SRF= -0.05915 -0.00070 V21M TOT/SRF= 0.11232 0.00153 3.46028 9.39191 -0.05915 12.85191 0.00000 0.00000 9.39191 3.45958 0.11232 0.00000 -5.91732 0.00000 -0.05915 0.11232 -6.91986 0.00000 0.00000 -6.93459 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0842 1.0000 -0.9996 -0.0869 0.0027 -0.1710 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07915 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 23.263365585 0.000000000 0.000000000 -23.263365585 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.821262621 0.000000000 0.000000000 22.821262621 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.676547403 0.000000000 0.000000000 56.676547403 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.194998643 0.000000000 0.000000000 66.194998643 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.748342377 0.000000000 0.000000000 56.748342377 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.214441709 0.000000000 0.000000000 66.214441709 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.438647492 0.000000000 0.000000000 364.438647492 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.815510993 0.000000000 0.000000000 362.815510993 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.397934013 0.000000000 0.000000000 364.397934013 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.787502314 0.000000000 0.000000000 362.787502314 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.653016683 -209.756504609 209.768463510 1.553318304 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.653188428 -209.769267298 209.755568336 -1.603201220 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1231024E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1231024E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1231035E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1231035E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505745E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505745E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502508E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502508E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505642E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505642E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502442E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502442E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465671E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465671E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7489996E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7489996E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466269E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466269E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491026E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491026E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347272E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347272E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347248E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347248E-02 :DEN : DENSITY INTEGRAL = -154649.76723534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65272 0.65272 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05616 -1.05614 :VZERO:v0,v0c,v0x 0.18805 0.65272 -0.46467 v5,v5c,v5x 0.18805 0.65272 -0.46467 :VZERY:v0,v0c,v0x -1.99230 -1.05616 -0.93614 v5,v5c,v5x -1.99228 -1.05614 -0.93614 :VZERX:v0,v0c,v0x -0.09591 0.50961 -0.60552 v5,v5c,v5x -0.09591 0.50961 -0.60552 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3083 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1645 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6555 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 148 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 160 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1645 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 144 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 149 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 169 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 183 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 170 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 169 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 197 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7348 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 202 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 203 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2720777 -6.2720759 -6.2720743 -6.2720741 -6.2717678 :EIG00006: -6.2717678 -6.2717671 -6.2717670 -3.6588880 -3.6588833 :EIG00011: -3.6588808 -3.6588784 -3.6588736 -3.6588729 -3.6588635 :EIG00016: -3.6588514 -3.6588147 -3.6588067 -3.6587977 -3.6587957 :EIG00021: -3.6587910 -3.6587854 -3.6587794 -3.6587771 -3.6571813 :EIG00026: -3.6571385 -3.6571287 -3.6571060 -3.6570768 -3.6570762 :EIG00031: -3.6570719 -3.6570503 -3.6511470 -3.6511466 -3.6511296 :EIG00036: -3.6511216 -3.6510813 -3.6510743 -3.6510582 -3.6510540 :EIG00041: -3.6502302 -3.6502210 -3.6502092 -3.6502090 -3.6502036 :EIG00046: -3.6502002 -3.6501988 -3.6501895 -3.6501699 -3.6501537 :EIG00051: -3.6501445 -3.6501427 -3.6501362 -3.6501335 -3.6501306 :EIG00056: -3.6501263 -3.6409801 -3.6409759 -3.6409717 -3.6409676 :EIG00061: -3.6409191 -3.6409168 -3.6409136 -3.6409062 -3.1011578 :EIG00066: -3.1011523 -3.1011311 -3.1011284 -3.1011187 -3.1011137 :EIG00071: -3.1011116 -3.1011095 -3.0997194 -3.0997102 -3.0996960 :EIG00076: -3.0996936 -3.0996929 -3.0996860 -3.0996751 -3.0996614 :EIG00081: -3.0897645 -3.0897454 -3.0897409 -3.0897380 -3.0896778 :EIG00086: -3.0896778 -3.0896643 -3.0896643 -1.9094941 -1.9091940 :EIG00091: -1.9086769 -1.9082147 -1.9053354 -1.9048831 -1.9044569 :EIG00096: -1.9043803 -1.9043179 -1.9043042 -1.9042040 -1.9039759 :EIG00101: -1.9032086 -1.9032063 -1.9032041 -1.9032032 -0.8798572 :EIG00106: -0.8790091 -0.8778260 -0.8770042 -0.8158956 -0.8158938 :EIG00111: -0.8158056 -0.8158026 -0.7858020 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-0.0246419 :EIG00191: -0.0246153 -0.0246021 0.0719459 0.0719476 0.0734661 :EIG00196: 0.0734804 0.1554530 0.1554657 0.1564664 0.1565144 :EIG00201: 0.1584500 0.1584900 0.1594769 0.1594845 0.1845199 :EIG00206: 0.1847559 0.1867000 0.1890384 0.1927310 0.1927323 :EIG00211: 0.1962452 0.1962460 0.2041194 0.2043360 0.2049732 :EIG00216: 0.2057123 0.2083683 0.2087257 0.2093002 0.2097386 :EIG00221: 0.2447978 0.2538603 0.2641142 0.2683928 0.2893610 :EIG00226: 0.2895095 0.2898506 0.2900320 0.2905692 0.2909566 :EIG00231: 0.2915964 0.2930162 0.3314037 0.3319168 0.3356741 :EIG00236: 0.3372757 0.3497942 0.3504895 0.3515312 0.3524304 :EIG00241: 0.3586673 0.3586984 0.3616738 0.3617736 0.3617865 :EIG00246: 0.3631552 0.3637957 0.3645412 0.3654664 0.3666149 :EIG00251: 0.3753272 0.3824054 0.3827898 0.3829605 0.3838672 :EIG00256: 0.3843546 0.3904759 0.3943954 0.3956952 0.3965662 :EIG00261: 0.3982739 0.3991758 0.4003700 0.4011036 0.4019200 :EIG00266: 0.4033920 0.4136268 0.4165858 0.4170926 0.4195479 :EIG00271: 0.4216371 0.4219893 0.4229826 0.4232292 0.4258572 :EIG00276: 0.4259191 0.4259808 0.4262195 0.4299856 0.4306727 :EIG00281: 0.4375519 0.4375920 0.4448062 0.4448263 0.5123075 :EIG00286: 0.5123820 0.5194550 0.5196116 0.5288486 0.5291403 :EIG00291: 0.5345400 0.5347875 0.5453342 0.5453368 0.5458498 :EIG00296: 0.5458808 0.6130552 0.6131169 0.6132863 0.6139914 :EIG00301: 0.6152328 0.6161238 0.6163957 0.6166324 0.6869756 :EIG00306: 0.6869835 0.6878859 0.6879123 0.7261523 0.7313887 :EIG00311: 0.7342544 0.7344032 0.7960386 0.8047242 0.8080845 :EIG00316: 0.8181993 0.8195129 0.8290581 0.8373953 0.8376942 :EIG00321: 0.8397981 0.8400907 0.8428987 0.8563610 0.8762331 :EIG00326: 0.8762708 0.8927913 0.8928639 0.9194850 0.9195953 :EIG00331: 0.9196805 0.9364136 0.9431232 0.9436929 0.9458364 :EIG00336: 0.9563363 0.9648270 0.9690615 0.9873251 0.9996635 :EIG00341: 0.9997427 0.9998134 1.0000602 1.0021991 1.0113524 :EIG00346: 1.0241425 1.0257444 1.0259647 1.0268283 1.0277485 :EIG00351: 1.0387107 1.0412219 1.0424776 1.0442011 1.0494763 :EIG00356: 1.0528412 1.0537058 1.0539623 1.0556561 1.0570825 :EIG00361: 1.0572900 1.0573320 1.0574017 1.0586311 1.0638742 :EIG00366: 1.0724334 1.0780772 1.0803767 1.0914890 1.0915798 :EIG00371: 1.1145392 1.1150373 1.1248282 1.1338316 1.1438086 :EIG00376: 1.1498729 1.1626079 1.1635618 1.1811627 1.1841571 :EIG00381: 1.1860150 1.1860655 1.1888385 1.1908449 1.1958517 :EIG00386: 1.1960726 1.2008306 1.2014826 1.2040867 1.2094940 :EIG00391: 1.2105030 1.2122332 1.2132701 1.2178393 1.2199105 :EIG00396: 1.2202008 1.2284134 1.2286626 1.2287401 1.2333703 :EIG00401: 1.2335927 1.2341970 1.2363567 1.2369394 1.2401865 :EIG00406: 1.2481748 1.2504352 1.2534210 1.2842851 1.2844315 :EIG00411: 1.3133202 1.3198220 1.3202355 1.3251417 1.3279086 :EIG00416: 1.3280652 1.3316057 1.3369073 1.3645892 1.3670218 :EIG00421: 1.3710523 1.3760221 1.3787779 1.3792315 1.3793252 :EIG00426: 1.4055636 1.4064544 1.4292729 1.4650339 1.4652792 :EIG00431: 1.4765784 1.4768326 1.4773789 1.4774760 1.4883835 :EIG00436: 1.4894119 1.4985839 1.5119378 1.5141621 1.5229864 :EIG00441: 1.5233182 1.5310826 1.5418046 1.5422727 1.5438507 :EIG00446: 1.5458302 1.5466582 1.5628281 1.5775779 1.5834929 :EIG00451: 1.5911554 1.5942258 1.6023322 1.6027542 1.6041408 :EIG00456: 1.6045900 1.6086911 1.6145128 1.6148540 1.6181928 :EIG00461: 1.6230994 1.6244827 1.6256959 1.6258024 1.6406902 :EIG00466: 1.6430973 1.6598865 1.6638294 1.6740923 1.6862074 :EIG00471: 1.6960174 1.6983920 1.7067897 1.7162967 1.7209841 :EIG00476: 1.7215625 1.7223316 1.7298140 1.7306421 1.7512892 :EIG00481: 1.7597816 1.7642781 1.7700251 1.8000508 1.8145196 :EIG00486: 1.8177564 1.8356478 1.8357381 1.8420145 1.8422323 :EIG00491: 1.8622626 1.8624514 1.8734126 1.8755004 1.8895683 :EIG00496: 1.9007380 1.9007815 1.9106102 1.9152686 1.9204249 :EIG00501: 1.9365796 1.9471810 1.9521635 1.9554522 1.9579426 :EIG00506: 1.9602828 1.9622723 1.9670192 1.9751537 1.9768580 :EIG00511: 1.9769560 2.0042166 2.0173569 2.0231470 2.0246452 :EIG00516: 2.0284284 2.0358566 2.0368285 2.0369066 2.0473548 :EIG00521: 2.0562549 2.0567631 2.0572977 2.0643851 2.0669389 :EIG00526: 2.0696245 2.0722305 2.0724812 2.0786844 2.0805147 :EIG00531: 2.0814964 2.0828481 2.0860944 2.0863336 2.0873839 :EIG00536: 2.0898816 2.0968598 2.0970429 2.1090881 2.1144112 :EIG00541: 2.1200111 2.1288572 2.1349867 2.1373643 2.1386759 :EIG00546: 2.1392791 2.1412067 2.1451062 2.1463459 2.1516133 :EIG00551: 2.1528770 2.1536505 2.1566836 2.1593874 2.1616975 :EIG00556: 2.1620734 2.1634698 2.1689119 2.1693339 2.1698117 :EIG00561: 2.1715493 2.1746320 2.1816187 2.1833696 2.1934574 :EIG00566: 2.1983948 2.1984404 2.2169292 2.2197608 2.2214902 :EIG00571: 2.2308832 2.2412423 2.2482724 2.2493920 2.2892020 :EIG00576: 2.2933830 2.2985868 2.3011289 2.3028286 2.3079037 :EIG00581: 2.3123319 2.3141479 2.3164951 2.3198910 2.3238448 :EIG00586: 2.3263434 2.3443244 2.3468878 2.3549932 2.3583040 :EIG00591: 2.3590307 2.3599147 2.3632891 2.3635003 2.3643149 :EIG00596: 2.3725877 2.3759659 2.3763770 2.3798068 2.3881204 :EIG00601: 2.3906811 2.3953239 2.4036829 2.4049529 2.4084769 :EIG00606: 2.4089378 2.4094762 2.4109211 2.4114534 2.4194833 :EIG00611: 2.4261922 2.4264627 2.4359622 2.4364810 2.4398419 :EIG00616: 2.4400903 2.4420406 2.4424342 2.4483892 2.4507545 :EIG00621: 2.4528526 2.4571050 2.4607032 2.4618119 2.4647639 :EIG00626: 2.4661801 2.4693202 2.4699954 2.4863366 2.4915353 :EIG00631: 2.4936384 2.4950373 2.4980237 2.5009625 2.5183999 :EIG00636: 2.5229031 2.5264697 2.5272380 2.5304442 2.5335933 :EIG00641: 2.5359997 2.5429880 2.5447279 2.5454463 2.5499037 :EIG00646: 2.5526208 2.5588145 2.5594694 2.5612761 2.5630907 :EIG00651: 2.5678929 2.5696883 2.5802030 2.5836038 2.5863840 :EIG00656: 2.5909910 2.6051923 2.6055789 2.6061388 2.6140898 :EIG00661: 2.6185715 2.6249556 2.6377821 2.6386225 2.6473778 :EIG00666: 2.6544170 2.6556775 2.6564649 2.6586225 2.6627939 :EIG00671: 2.6745894 2.6751653 2.6752154 2.6824770 2.6853767 :EIG00676: 2.6869759 2.6875650 2.6889507 2.7176630 2.7228896 :EIG00681: 2.7252588 2.7257425 2.7315639 2.7344955 2.7356257 :EIG00686: 2.7509770 2.7553441 2.7572013 2.7595271 2.7626957 :EIG00691: 2.7661643 2.7663093 2.7665094 2.7671469 2.7686950 :EIG00696: 2.7721846 2.7774339 2.7777804 2.7914447 2.7950895 :EIG00701: 2.7967885 2.8019957 2.8071705 2.8104135 2.8157624 :EIG00706: 2.8168418 2.8196333 2.8301434 2.8309237 2.8313319 :EIG00711: 2.8339510 2.8374065 2.8401932 2.8419915 2.8434769 :EIG00716: 2.8442134 2.8481804 2.8489464 2.8503006 2.8575390 :EIG00721: 2.8603837 2.8618061 2.8703842 2.8789190 2.8874650 :EIG00726: 2.8953464 2.8986223 2.8998436 2.9091435 2.9095982 :EIG00731: 2.9170512 2.9173655 2.9177900 2.9202491 2.9244697 :EIG00736: 2.9247266 2.9279235 2.9350104 2.9439100 2.9506728 :EIG00741: 2.9519580 2.9531722 2.9534973 2.9593144 2.9643510 :EIG00746: 2.9724595 2.9772626 2.9793338 2.9902992 2.9951621 :EIG00751: 3.0067616 3.0223726 3.0271790 3.0285100 3.0307391 :EIG00756: 3.0342713 3.0355838 3.0374966 3.0451114 3.0481721 :EIG00761: 3.0499746 3.0524580 3.0558260 3.0582885 3.0626496 :EIG00766: 3.0711368 3.0720818 3.0815972 3.0826318 3.0856379 :EIG00771: 3.0921750 3.0940191 3.0980866 3.1059643 3.1083118 :EIG00776: 3.1160238 3.1169686 3.1185066 3.1225268 3.1242055 :EIG00781: 3.1252487 3.1321030 3.1329147 3.1413688 3.1447657 :EIG00786: 3.1476732 3.1493803 3.1504263 3.1568478 3.1628407 :EIG00791: 3.1640087 3.1666762 3.1677710 3.1717326 3.1722968 :EIG00796: 3.1738747 3.1760600 3.1824798 3.1856119 3.1868241 :EIG00801: 3.1894950 3.1939795 3.1950966 3.2038468 3.2055324 :EIG00806: 3.2056287 3.2193515 3.2239173 3.2262860 3.2288233 :EIG00811: 3.2307680 3.2376432 3.2433896 3.2443307 3.2455808 :EIG00816: 3.2516397 3.2528595 3.2571337 3.2588787 3.2761211 :EIG00821: 3.2783076 3.2839693 3.2912884 3.2951106 3.2983079 :EIG00826: 3.3054108 3.3128536 3.3171084 3.3300487 3.3569153 :EIG00831: 3.3658709 3.3716687 3.3738865 3.3787870 3.3799163 :EIG00836: 3.3841469 3.3875455 3.3878785 3.3882306 3.3974344 :EIG00841: 3.4015870 3.4025046 3.4110706 3.4124013 3.4145904 :EIG00846: 3.4206296 3.4317881 3.4337235 3.4355471 3.4355516 :EIG00851: 3.4454872 3.4479001 3.4494579 3.4506848 3.4563187 :EIG00856: 3.4586505 3.4588120 3.4643709 3.4668085 3.4694316 :EIG00861: 3.4719288 3.4769441 3.4806936 3.4890133 3.4955676 :EIG00866: 3.4977100 3.5012398 3.5021779 3.5031392 3.5068699 :EIG00871: 3.5083523 3.5083564 3.5135843 3.5155419 3.5206876 :EIG00876: 3.5229662 3.5234508 3.5241278 3.5260865 3.5407983 :EIG00881: 3.5473166 3.5498244 3.5523196 3.5584261 3.5587754 :EIG00886: 3.5622700 3.5663684 3.5677915 3.5759807 3.5764825 :EIG00891: 3.5782917 3.5815990 3.5864984 3.5929407 3.5934135 :EIG00896: 3.6017898 3.6024622 3.6033570 3.6070034 3.6099816 :EIG00901: 3.6100538 3.6132282 3.6136637 3.6140245 3.6205001 :EIG00906: 3.6214187 3.6247285 3.6251403 3.6269814 3.6313649 :EIG00911: 3.6350193 3.6395412 3.6439437 3.6474105 3.6511649 :EIG00916: 3.6532261 3.6590296 3.6625915 3.6688324 3.6695152 :EIG00921: 3.6907323 3.6937092 3.6986404 3.7054907 3.7087899 :EIG00926: 3.7105948 3.7130506 3.7140157 3.7168769 3.7176421 :EIG00931: 3.7234998 3.7266291 3.7326345 3.7342989 3.7432947 :EIG00936: 3.7514074 3.7517690 3.7543068 3.7611201 3.7611877 :EIG00941: 3.7632577 3.7660793 3.7670690 3.7698037 3.7760047 :EIG00946: 3.7779172 3.7796951 3.7809118 3.7884045 3.7905402 :EIG00951: 3.7970303 3.7980824 3.8015752 3.8043147 3.8063946 :EIG00956: 3.8065049 3.8072981 3.8199655 3.8203060 3.8204966 :EIG00961: 3.8232023 3.8238168 3.8277944 3.8303822 3.8415231 :EIG00966: 3.8420792 3.8433339 3.8483864 3.8505567 3.8542936 :EIG00971: 3.8559548 3.8574925 3.8624197 3.8631274 3.8694487 :EIG00976: 3.8706699 3.8737512 3.8740855 3.8784331 3.8798001 :EIG00981: 3.8839724 3.8863320 3.8897621 3.8927512 3.8932035 :EIG00986: 3.8976510 3.9059224 3.9119235 3.9136843 3.9157507 :EIG00991: 3.9162118 3.9173381 3.9199784 3.9209611 3.9232151 :EIG00996: 3.9233128 3.9346253 3.9364492 3.9400045 3.9400186 :EIG01001: 3.9401407 3.9473067 3.9501304 3.9544293 3.9572214 :EIG01006: 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.264310 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.056314.0457 1.0352 1.0352 1.0326 0.6819 1.2635 0.7047 1.2887 1.2889 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 -6.1649 5.8367 -3.0929 0.3564 -0.2462 14.0008 -3.6506 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: 0.1449 0.2132 0.1456 0.2419 4.6999 0.4438 0.0449 0.2745 QXX QXY QYY QZZ UP TO R :VZZ001: -0.01219 -0.00339 -0.01947 0.03166 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.264309 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.056314.0457 1.0352 1.0352 1.0326 0.6819 1.2635 0.7047 1.2888 1.2889 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: 2.0259 -6.1650 5.8367 -3.0929 0.3564 -0.2462 14.0008 -3.6506 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: 0.1449 0.2126 0.1456 0.2418 4.6999 0.4437 0.0449 0.2742 QXX QXY QYY QZZ UP TO R :VZZ002: -0.01089 0.00229 -0.02111 0.03200 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504354 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.8999 5.2129 -0.5882 0.0107 -0.3984 0.0016 -0.5135 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 0.3201 0.1679 0.3227 0.1500 0.3064 0.0124 0.3043 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09728 -3.28498 3.11526 -6.21253 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504097 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9001 5.2131 -0.5884 0.0109 -0.3905 0.0016 -0.5136 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0328 0.3177 0.1677 0.3229 0.1493 0.3055 0.0124 0.3048 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09805 -3.25744 3.08976 -6.18781 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504456 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1608 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.9000 5.2130 -0.5882 0.0107 -0.3989 0.0016 -0.5134 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 0.3198 0.1679 0.3226 0.1501 0.3065 0.0124 0.3046 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09916 3.28481 3.11485 -6.21401 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504221 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9003 5.2132 -0.5885 0.0109 -0.3902 0.0016 -0.5144 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 0.3183 0.1677 0.3231 0.1494 0.3056 0.0124 0.3046 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10043 3.25627 3.08778 -6.18821 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481579 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7909 0.0137 0.0033 1.3124 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6400 -0.6872 0.1255 -0.1659 0.0028 -1.1618 0.0007 -1.5618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0328 0.2399 3.6654 0.2867 0.0109 0.4099 0.0026 0.4220 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67514 -0.04967 -3.69260 7.36775 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481416 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3122 1.3120 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1261 -0.1654 0.0028 -1.1645 0.0007 -1.5584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0328 0.2349 3.6646 0.2831 0.0109 0.4090 0.0026 0.4217 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66354 -0.07816 -3.65550 7.31904 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481541 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3123 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6400 -0.6872 0.1252 -0.1662 0.0028 -1.1618 0.0007 -1.5617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0328 0.2393 3.6656 0.2869 0.0109 0.4095 0.0026 0.4216 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67412 0.07842 -3.69119 7.36531 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481422 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3120 1.1955 0.0105 0.0010 0.0004 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: 1.6401 -0.6874 0.1260 -0.1655 0.0028 -1.1647 0.0007 -1.5581 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: 0.0328 0.2364 3.6647 0.2833 0.0109 0.4095 0.0026 0.4219 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66089 0.05163 -3.65584 7.31673 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611635 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8957 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6320 -0.7969 0.2108 -0.1714 0.0076 -1.3741 0.0018 -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 :EPH011: 0.0351 0.2717 3.6849 0.2937 0.0287 0.4448 0.0074 0.4084 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10559 8.34620 3.10496 -6.21055 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611738 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6672 3.8958 0.0362 0.0092 1.2999 1.2999 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2107 -0.1714 0.0076 -1.3743 0.0018 -2.1213 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: 0.0351 0.2718 3.6851 0.2935 0.0287 0.4449 0.0074 0.4086 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10622 8.34613 3.10545 -6.21167 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.017273 :SUM : SUM OF EIGENVALUES = -751.159548696 :XSUM : SUM OF EIGENVALUES = -751.690542725 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3407548342 Phidc= 94.0302945112 Eimp-TrlogGimp= -43.0972786326 Tr(Sigma*G)/2-Phidc= -50.689539677 = 17.5631267477 sum_i Sigma_oo(i)*n(i)/2= 43.5805561543 *n/2= 44.2752273625 :EORB -29.8049022058 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 18.224447339 0.000000000 0.000000000 18.224447339 :1S 001: 1S -5586.623273110 Ry :2S 001: 2S -975.815097996 Ry :2PP001: 2P* -934.595516383 Ry :2P 001: 2P -814.950884595 Ry :3S 001: 3S -227.534854638 Ry :3PP001: 3P* -209.097159036 Ry :3P 001: 3P -182.897750608 Ry :3DD001: 3D* -152.169468128 Ry :3D 001: 3D -146.508762590 Ry :4S 001: 4S -47.830428061 Ry :4PP001: 4P* -40.054234741 Ry :4P 001: 4P -33.857762168 Ry :4DD001: 4D* -21.126242373 Ry :4D 001: 4D -19.976091627 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.890222437 0.000000000 0.000000000 -17.890222437 :1S 002: 1S -5586.623364945 Ry :2S 002: 2S -975.815195533 Ry :2PP002: 2P* -934.595612672 Ry :2P 002: 2P -814.950981686 Ry :3S 002: 3S -227.534954836 Ry :3PP002: 3P* -209.097259453 Ry :3P 002: 3P -182.897850151 Ry :3DD002: 3D* -152.169568727 Ry :3D 002: 3D -146.508863077 Ry :4S 002: 4S -47.830495249 Ry :4PP002: 4P* -40.054301245 Ry :4P 002: 4P -33.857823087 Ry :4DD002: 4D* -21.126301782 Ry :4D 002: 4D -19.976149309 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.308007891 0.000000000 0.000000000 -61.308007891 :1S 003: 1S -1169.797880352 Ry :2S 003: 2S -157.408603315 Ry :2PP003: 2P* -143.146843221 Ry :2P 003: 2P -138.118835343 Ry :3S 003: 3S -23.407627287 Ry :3PP003: 3P* -18.228848914 Ry :3P 003: 3P -17.458091706 Ry :3DD003: 3D* -8.371248973 Ry :3D 003: 3D -8.236757167 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.006287167 0.000000000 0.000000000 -71.006287167 :1S 004: 1S -1169.798082057 Ry :2S 004: 2S -157.408823810 Ry :2PP004: 2P* -143.147061920 Ry :2P 004: 2P -138.119054393 Ry :3S 004: 3S -23.407852160 Ry :3PP004: 3P* -18.229073996 Ry :3P 004: 3P -17.458317044 Ry :3DD004: 3D* -8.371475720 Ry :3D 004: 3D -8.236984009 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.356452349 0.000000000 0.000000000 -61.356452349 :1S 005: 1S -1169.797981312 Ry :2S 005: 2S -157.408698935 Ry :2PP005: 2P* -143.146939667 Ry :2P 005: 2P -138.118931649 Ry :3S 005: 3S -23.407715876 Ry :3PP005: 3P* -18.228937525 Ry :3P 005: 3P -17.458180107 Ry :3DD005: 3D* -8.371337336 Ry :3D 005: 3D -8.236845452 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.015554161 0.000000000 0.000000000 -71.015554161 :1S 006: 1S -1169.798263976 Ry :2S 006: 2S -157.408998201 Ry :2PP006: 2P* -143.147237390 Ry :2P 006: 2P -138.119229679 Ry :3S 006: 3S -23.408019138 Ry :3PP006: 3P* -18.229240953 Ry :3P 006: 3P -17.458483742 Ry :3DD006: 3D* -8.371642078 Ry :3D 006: 3D -8.237150268 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.209326825 0.000000000 0.000000000 -274.209326825 :1S 007: 1S -36.558683269 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.407121327 0.000000000 0.000000000 -273.407121327 :1S 008: 1S -36.558799048 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.178267335 0.000000000 0.000000000 -274.178267335 :1S 009: 1S -36.558684425 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.377199163 0.000000000 0.000000000 -273.377199163 :1S 010: 1S -36.558837435 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.701686096 153.934583287 -153.937709600 -1.161791812 :1S 011: 1S -36.613529248 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.706204258 153.941491940 -153.936962579 1.191630562 :1S 012: 1S -36.613584896 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.023901 0.000000 5496468.675771 5504170.699672 :RTO002: 2 7702.049217 0.000000 5496468.704279 5504170.753496 :RTO003: 3 163.908016 0.000000 72195.827662 72359.735678 :RTO004: 4 163.930770 0.000000 72195.826673 72359.757443 :RTO005: 5 163.909132 0.000000 72195.828109 72359.737241 :RTO006: 6 163.932753 0.000000 72195.827220 72359.759973 :RTO007: 7 15.099786 0.000000 304.081902 319.181688 :RTO008: 8 15.100824 0.000000 304.081754 319.182578 :RTO009: 9 15.099885 0.000000 304.081882 319.181767 :RTO010: 10 15.100839 0.000000 304.081762 319.182602 :RTO011: 11 14.906588 0.000000 304.063043 318.969631 :RTO012: 12 14.906886 0.000000 304.063086 318.969972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3446326 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2642962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2642949 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041582 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039015 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042603 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040252 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815794 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814160 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815412 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814220 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116345 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117380 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01519 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3420642 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2628602 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2628698 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042057 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040381 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041482 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039079 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816037 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815846 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816228 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815893 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115270 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114998 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000440 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001229 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000996 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000932 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000377 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001845 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000831 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001870 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000976 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002589 :DIS : CHARGE DISTANCE ( 0.0011416 for atom 2 spin 1) 0.0002707 :BIG check (qbig,qrms,qtot) 0.381D-03 0.313D-03 0.271D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.991054045613990E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89340 DISTAN 0.298D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.665D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.204D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Bounds 0.491D-01 0.200D+00 0.639D+00 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 2.041 RED 0.773 PRED 0.176 NEXT 0.156 :INFO : DMIXM and Projections 0.491D-01 0.156D+00 :DIRP : |BROYD|= 0.112D-02 |PRATT|= 0.398D-03 ANGLE= 153.3 DEGREES :DIRB : |BROYD|= 0.202D-02 |PRATT|= 0.917D-03 ANGLE= 144.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3438163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2627466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2627563 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041799 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039843 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041611 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038759 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816157 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815698 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816124 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815717 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114993 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114868 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.57523036 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.039 0.000 0.000 -5.039 partial forces :FOR002: 2.ATOM 4.931 0.000 0.000 4.931 partial forces :FOR003: 3.ATOM 4.631 0.000 0.000 -4.631 partial forces :FOR004: 4.ATOM 4.811 0.000 0.000 -4.811 partial forces :FOR005: 5.ATOM 4.608 0.000 0.000 -4.608 partial forces :FOR006: 6.ATOM 4.801 0.000 0.000 -4.801 partial forces :FOR007: 7.ATOM 90.229 0.000 0.000 90.229 partial forces :FOR008: 8.ATOM 89.408 0.000 0.000 89.408 partial forces :FOR009: 9.ATOM 90.220 0.000 0.000 90.220 partial forces :FOR010: 10.ATOM 89.410 0.000 0.000 89.410 partial forces :FOR011: 11.ATOM 78.951 -55.822 55.831 0.392 partial forces :FOR012: 12.ATOM 78.947 -55.828 55.819 -0.412 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.039 partial forces :FCA002: 2.ATOM 0.000 0.000 4.931 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.631 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.811 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.608 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.801 partial forces :FCA007: 7.ATOM 0.000 0.000 90.229 partial forces :FCA008: 8.ATOM 0.000 0.000 89.408 partial forces :FCA009: 9.ATOM 0.000 0.000 90.220 partial forces :FCA010: 10.ATOM 0.000 0.000 89.410 partial forces :FCA011: 11.ATOM -55.822 55.831 0.392 partial forces :FCA012: 12.ATOM -55.828 55.819 -0.412 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.038918246 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.931040184 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.631460488 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.811288524 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.608109972 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.801112452 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.229320667 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.408389666 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.219666678 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.410303151 partial forces :FGL011: 11.ATOM -55.821921322 55.830753910 0.391526492 partial forces :FGL012: 12.ATOM -55.827775358 55.818605757 -0.411570658 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83980E-01 :EFG001: EFG = -0.56947 *10**21 V / m**2 V20 TOT/SRF= -0.49318 -0.09870 V22 TOT/SRF= 0.00344 0.00003 V22M TOT/SRF= -0.00267 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28818 -0.00267 0.00000 0.28909 0.00000 0.00000 -0.00267 0.28130 0.00000 0.00000 0.28038 0.00000 0.00000 0.00000 -0.56947 0.00000 0.00000 -0.56947 MAIN DIRECTIONS OF THE EFG 1.0000 0.3423 0.0000 -0.3423 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.9 :ETA001: ASYMM. ETA = 0.01529 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83977E-01 :EFG002: EFG = -0.56802 *10**21 V / m**2 V20 TOT/SRF= -0.49192 -0.09870 V22 TOT/SRF= 0.00500 0.00002 V22M TOT/SRF= 0.00137 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28901 0.00137 0.00000 0.28920 0.00000 0.00000 0.00137 0.27901 0.00000 0.00000 0.27882 0.00000 0.00000 0.00000 -0.56802 0.00000 0.00000 -0.56802 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1340 0.0000 0.1340 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 7.6 :ETA002: ASYMM. ETA = 0.01826 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25190E+00 :EFG003: EFG = 6.42183 *10**21 V / m**2 V20 TOT/SRF= -5.39499 -0.03090 V22 TOT/SRF= -0.00987 -0.00007 V22M TOT/SRF= -3.30702 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10492 -3.30702 0.00000 -0.19224 0.00000 0.00000 -3.30702 3.12467 0.00000 0.00000 6.42183 0.00000 0.00000 0.00000 -6.22959 0.00000 0.00000 -6.22959 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9970 0.0000 0.9970 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94013 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25162E+00 :EFG004: EFG = 6.38183 *10**21 V / m**2 V20 TOT/SRF= -5.37571 -0.03091 V22 TOT/SRF= 0.00513 0.00007 V22M TOT/SRF= -3.27816 -0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10879 -3.27816 0.00000 6.38183 0.00000 0.00000 -3.27816 3.09854 0.00000 0.00000 -0.17450 0.00000 0.00000 0.00000 -6.20733 0.00000 0.00000 -6.20733 MAIN DIRECTIONS OF THE EFG 1.0000 0.9984 0.0000 -0.9984 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94531 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25187E+00 :EFG005: EFG = 6.42211 *10**21 V / m**2 V20 TOT/SRF= -5.39584 -0.03091 V22 TOT/SRF= -0.00840 -0.00007 V22M TOT/SRF= 3.30681 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10689 3.30681 0.00000 -0.19153 0.00000 0.00000 3.30681 3.12369 0.00000 0.00000 6.42211 0.00000 0.00000 0.00000 -6.23058 0.00000 0.00000 -6.23058 MAIN DIRECTIONS OF THE EFG 1.0000 0.9975 0.0000 -0.9975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94035 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25155E+00 :EFG006: EFG = 6.38124 *10**21 V / m**2 V20 TOT/SRF= -5.37633 -0.03092 V22 TOT/SRF= 0.00707 0.00008 V22M TOT/SRF= 3.27721 0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11110 3.27721 0.00000 6.38124 0.00000 0.00000 3.27721 3.09696 0.00000 0.00000 -0.17319 0.00000 0.00000 0.00000 -6.20806 0.00000 0.00000 -6.20806 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94572 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69543E+00 :EFG007: EFG = 8.06109 *10**21 V / m**2 V20 TOT/SRF= 6.98111 0.56488 V22 TOT/SRF= 0.00850 -0.00002 V22M TOT/SRF= -0.04999 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02205 -0.04999 0.00000 -3.97984 0.00000 0.00000 -0.04999 -4.03905 0.00000 0.00000 -4.08125 0.00000 0.00000 0.00000 8.06109 0.00000 0.00000 8.06109 MAIN DIRECTIONS OF THE EFG 1.0000 0.8443 0.0000 -0.8443 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.2 :ETA007: ASYMM. ETA = 0.01258 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69522E+00 :EFG008: EFG = 8.01237 *10**21 V / m**2 V20 TOT/SRF= 6.93891 0.56446 V22 TOT/SRF= -0.00387 0.00008 V22M TOT/SRF= -0.07915 -0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01005 -0.07915 0.00000 -4.08542 0.00000 0.00000 -0.07915 -4.00231 0.00000 0.00000 -3.92694 0.00000 0.00000 0.00000 8.01237 0.00000 0.00000 8.01237 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9523 0.0000 0.9523 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.6 :ETA008: ASYMM. ETA = 0.01978 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69540E+00 :EFG009: EFG = 8.05958 *10**21 V / m**2 V20 TOT/SRF= 6.97980 0.56485 V22 TOT/SRF= 0.00837 -0.00003 V22M TOT/SRF= 0.07936 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02142 0.07936 0.00000 -3.94999 0.00000 0.00000 0.07936 -4.03815 0.00000 0.00000 -4.10959 0.00000 0.00000 0.00000 8.05958 0.00000 0.00000 8.05958 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9001 0.0000 0.9001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.0 :ETA009: ASYMM. ETA = 0.01980 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69518E+00 :EFG010: EFG = 8.01072 *10**21 V / m**2 V20 TOT/SRF= 6.93749 0.56444 V22 TOT/SRF= -0.00252 0.00011 V22M TOT/SRF= 0.05189 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00788 0.05189 0.00000 -4.05731 0.00000 0.00000 0.05189 -4.00284 0.00000 0.00000 -3.95342 0.00000 0.00000 0.00000 8.01072 0.00000 0.00000 8.01072 MAIN DIRECTIONS OF THE EFG 1.0000 0.9526 0.0000 -0.9526 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.6 :ETA010: ASYMM. ETA = 0.01297 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54904E+00 :EFG011: EFG = 12.85346 *10**21 V / m**2 V20 TOT/SRF= -5.99468 -0.55158 V22 TOT/SRF= 0.00033 -0.00000 V22M TOT/SRF= 9.39234 0.95598 V21 TOT/SRF= 0.05721 0.00068 V21M TOT/SRF= -0.11678 -0.00157 3.46136 9.39234 0.05721 12.85346 0.00000 0.00000 9.39234 3.46070 -0.11678 0.00000 -5.91627 0.00000 0.05721 -0.11678 -6.92206 0.00000 0.00000 -6.93720 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0850 1.0000 -0.9995 0.0880 -0.0030 0.1729 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07943 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54903E+00 :EFG012: EFG = 12.85338 *10**21 V / m**2 V20 TOT/SRF= -5.99522 -0.55158 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39196 0.95597 V21 TOT/SRF= -0.05912 -0.00071 V21M TOT/SRF= 0.11432 0.00155 3.46170 9.39196 -0.05912 12.85338 0.00000 0.00000 9.39196 3.46099 0.11432 0.00000 -5.91568 0.00000 -0.05912 0.11432 -6.92269 0.00000 0.00000 -6.93770 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0847 1.0000 -0.9995 -0.0875 0.0028 -0.1722 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07951 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 21.975621145 0.000000000 0.000000000 -21.975621145 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 21.794150160 0.000000000 0.000000000 21.794150160 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.970620538 0.000000000 0.000000000 56.970620538 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.505427009 0.000000000 0.000000000 66.505427009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.011937653 0.000000000 0.000000000 57.011937653 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.633898768 0.000000000 0.000000000 66.633898768 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.409556737 0.000000000 0.000000000 364.409556737 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.801430446 0.000000000 0.000000000 362.801430446 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.392502293 0.000000000 0.000000000 364.392502293 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.765064607 0.000000000 0.000000000 362.765064607 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.546624098 -209.683522156 209.689790069 1.706675452 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.542523114 -209.688360552 209.678752577 -1.755044508 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230790E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230790E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230806E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230806E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505605E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505605E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502286E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502286E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505542E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505542E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502232E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502232E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466827E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466827E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490837E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490837E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467190E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467190E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491668E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491668E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347380E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347380E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347365E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347365E-02 :DEN : DENSITY INTEGRAL = -154649.72143756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65274 0.65274 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05618 -1.05616 :VZERO:v0,v0c,v0x 0.18807 0.65274 -0.46467 v5,v5c,v5x 0.18807 0.65274 -0.46467 :VZERY:v0,v0c,v0x -1.99233 -1.05618 -0.93615 v5,v5c,v5x -1.99231 -1.05616 -0.93615 :VZERX:v0,v0c,v0x -0.09591 0.50962 -0.60553 v5,v5c,v5x -0.09591 0.50962 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 159 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3084 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 158 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 142 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 146 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 170 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 172 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 173 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 172 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 209 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 198 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 205 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 201 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2721539 -6.2721521 -6.2721505 -6.2721503 -6.2718438 :EIG00006: -6.2718438 -6.2718431 -6.2718430 -3.6589728 -3.6589679 :EIG00011: -3.6589653 -3.6589629 -3.6589583 -3.6589575 -3.6589486 :EIG00016: -3.6589362 -3.6588974 -3.6588892 -3.6588805 -3.6588786 :EIG00021: -3.6588739 -3.6588681 -3.6588623 -3.6588601 -3.6572495 :EIG00026: -3.6572072 -3.6571975 -3.6571748 -3.6571435 -3.6571424 :EIG00031: -3.6571381 -3.6571164 -3.6512228 -3.6512223 -3.6512057 :EIG00036: -3.6511974 -3.6511550 -3.6511477 -3.6511322 -3.6511277 :EIG00041: -3.6503111 -3.6503014 -3.6502897 -3.6502894 -3.6502841 :EIG00046: -3.6502807 -3.6502794 -3.6502702 -3.6502483 -3.6502319 :EIG00051: -3.6502227 -3.6502209 -3.6502145 -3.6502118 -3.6502089 :EIG00056: -3.6502045 -3.6410629 -3.6410585 -3.6410547 -3.6410506 :EIG00061: -3.6409995 -3.6409970 -3.6409939 -3.6409867 -3.1012436 :EIG00066: -3.1012379 -3.1012170 -3.1012142 -3.1012044 -3.1011991 :EIG00071: -3.1011976 -3.1011953 -3.0998051 -3.0997960 -3.0997815 :EIG00076: -3.0997795 -3.0997787 -3.0997718 -3.0997608 -3.0997472 :EIG00081: -3.0898069 -3.0897877 -3.0897833 -3.0897803 -3.0897198 :EIG00086: -3.0897197 -3.0897062 -3.0897062 -1.9094859 -1.9091848 :EIG00091: -1.9086717 -1.9082087 -1.9053293 -1.9048790 -1.9044652 :EIG00096: -1.9043835 -1.9043073 -1.9042906 -1.9041810 -1.9039566 :EIG00101: -1.9032005 -1.9031978 -1.9031946 -1.9031936 -0.8798839 :EIG00106: -0.8790363 -0.8778540 -0.8770327 -0.8159262 -0.8159244 :EIG00111: -0.8158364 -0.8158334 -0.7858276 -0.7857957 -0.7857681 :EIG00116: -0.7856832 -0.7846615 -0.7846456 -0.7845571 -0.7845537 :EIG00121: -0.7255160 -0.7239975 -0.7192747 -0.7192626 -0.7191245 :EIG00126: -0.7178478 -0.7178468 -0.7109092 -0.7015839 -0.6987359 :EIG00131: -0.6987346 -0.6972034 -0.6972024 -0.6971833 -0.6955344 :EIG00136: -0.6949693 -0.6135503 -0.6135490 -0.6107950 -0.6107814 :EIG00141: -0.6059291 -0.6059045 -0.6003108 -0.6002996 -0.5956466 :EIG00146: -0.5956291 -0.5936935 -0.5936461 -0.5914945 -0.5914477 :EIG00151: -0.5900069 -0.5899483 -0.5873631 -0.5873411 -0.5852442 :EIG00156: -0.5851278 -0.5817565 -0.5813671 -0.5810650 -0.5791215 :EIG00161: -0.5756458 -0.5741301 -0.5716895 -0.5707802 -0.5707172 :EIG00166: -0.5703939 -0.5698690 -0.5688361 -0.5687147 -0.5680737 :EIG00171: -0.5678300 -0.5655606 -0.5649632 -0.5635657 -0.5634764 :EIG00176: -0.5622236 -0.5620854 -0.5618076 -0.5617802 -0.5610788 :EIG00181: -0.5489462 -0.5435824 -0.5433517 -0.5421034 -0.0298720 :EIG00186: -0.0298666 -0.0298448 -0.0298425 -0.0246954 -0.0246926 :EIG00191: -0.0246679 -0.0246544 0.0719070 0.0719087 0.0734262 :EIG00196: 0.0734405 0.1554333 0.1554460 0.1564465 0.1564944 :EIG00201: 0.1584296 0.1584697 0.1594561 0.1594638 0.1845288 :EIG00206: 0.1847641 0.1867073 0.1890448 0.1927401 0.1927414 :EIG00211: 0.1962528 0.1962536 0.2040855 0.2043015 0.2049388 :EIG00216: 0.2056783 0.2083347 0.2086917 0.2092659 0.2097040 :EIG00221: 0.2447910 0.2538533 0.2641050 0.2683810 0.2893501 :EIG00226: 0.2894995 0.2898402 0.2900213 0.2905603 0.2909460 :EIG00231: 0.2915861 0.2930076 0.3313941 0.3319074 0.3356595 :EIG00236: 0.3372611 0.3497534 0.3504483 0.3514885 0.3523847 :EIG00241: 0.3586869 0.3587171 0.3616584 0.3617889 0.3617991 :EIG00246: 0.3631389 0.3638053 0.3645233 0.3654500 0.3666075 :EIG00251: 0.3753052 0.3823777 0.3827722 0.3829523 0.3838549 :EIG00256: 0.3843356 0.3904567 0.3944055 0.3957054 0.3965756 :EIG00261: 0.3982884 0.3991677 0.4003573 0.4010994 0.4019095 :EIG00266: 0.4033699 0.4136324 0.4166082 0.4171117 0.4195636 :EIG00271: 0.4216531 0.4220011 0.4229940 0.4232424 0.4258735 :EIG00276: 0.4259375 0.4260013 0.4262411 0.4300074 0.4306962 :EIG00281: 0.4375699 0.4376101 0.4448227 0.4448428 0.5123064 :EIG00286: 0.5123814 0.5194539 0.5196110 0.5288475 0.5291396 :EIG00291: 0.5345387 0.5347866 0.5452640 0.5452667 0.5457798 :EIG00296: 0.5458108 0.6130236 0.6130852 0.6132543 0.6139596 :EIG00301: 0.6152015 0.6160924 0.6163648 0.6166013 0.6869122 :EIG00306: 0.6869201 0.6878224 0.6878487 0.7261326 0.7313650 :EIG00311: 0.7342272 0.7343747 0.7960580 0.8047431 0.8080927 :EIG00316: 0.8182119 0.8195306 0.8290648 0.8373835 0.8377107 :EIG00321: 0.8397858 0.8400788 0.8428972 0.8563795 0.8762463 :EIG00326: 0.8762840 0.8928050 0.8928775 0.9195010 0.9196099 :EIG00331: 0.9196952 0.9364287 0.9431398 0.9437094 0.9458470 :EIG00336: 0.9563503 0.9648380 0.9690747 0.9873351 0.9996778 :EIG00341: 0.9997570 0.9998277 1.0000745 1.0022005 1.0113585 :EIG00346: 1.0241392 1.0256875 1.0259077 1.0267711 1.0276878 :EIG00351: 1.0387172 1.0412295 1.0424875 1.0442108 1.0494799 :EIG00356: 1.0528530 1.0537175 1.0539737 1.0556624 1.0570940 :EIG00361: 1.0573012 1.0573436 1.0574125 1.0586484 1.0638884 :EIG00366: 1.0724451 1.0780729 1.0803868 1.0914923 1.0915829 :EIG00371: 1.1145431 1.1150408 1.1248424 1.1338448 1.1438208 :EIG00376: 1.1498848 1.1626145 1.1635680 1.1811713 1.1841645 :EIG00381: 1.1860275 1.1860664 1.1888460 1.1908523 1.1958588 :EIG00386: 1.1960794 1.2008369 1.2014884 1.2041014 1.2095076 :EIG00391: 1.2105162 1.2122460 1.2132835 1.2178486 1.2199239 :EIG00396: 1.2202140 1.2284232 1.2286756 1.2287531 1.2333822 :EIG00401: 1.2336045 1.2342052 1.2363654 1.2369460 1.2401952 :EIG00406: 1.2481820 1.2504430 1.2534294 1.2842949 1.2844407 :EIG00411: 1.3133127 1.3198309 1.3202444 1.3251508 1.3279169 :EIG00416: 1.3280750 1.3315991 1.3369161 1.3645989 1.3670315 :EIG00421: 1.3710490 1.3760326 1.3787859 1.3792423 1.3793333 :EIG00426: 1.4055754 1.4064662 1.4292728 1.4650488 1.4652941 :EIG00431: 1.4765526 1.4768066 1.4773524 1.4774494 1.4883988 :EIG00436: 1.4894263 1.4985802 1.5119537 1.5141780 1.5230026 :EIG00441: 1.5233343 1.5310807 1.5418010 1.5422778 1.5438482 :EIG00446: 1.5458343 1.5466668 1.5628286 1.5775823 1.5835001 :EIG00451: 1.5911620 1.5942324 1.6023250 1.6027528 1.6041368 :EIG00456: 1.6045824 1.6086807 1.6145024 1.6148456 1.6181845 :EIG00461: 1.6230909 1.6244751 1.6256908 1.6257973 1.6406899 :EIG00466: 1.6430977 1.6598851 1.6638277 1.6740975 1.6862106 :EIG00471: 1.6960177 1.6983936 1.7067938 1.7163039 1.7209880 :EIG00476: 1.7215668 1.7223383 1.7298179 1.7306513 1.7512949 :EIG00481: 1.7597884 1.7642817 1.7700317 1.8000549 1.8145254 :EIG00486: 1.8177624 1.8356509 1.8357416 1.8420192 1.8422371 :EIG00491: 1.8622696 1.8624585 1.8734189 1.8755057 1.8895708 :EIG00496: 1.9007479 1.9007913 1.9106163 1.9152736 1.9204293 :EIG00501: 1.9365842 1.9471879 1.9521698 1.9554569 1.9579482 :EIG00506: 1.9602886 1.9622770 1.9670229 1.9751619 1.9768671 :EIG00511: 1.9769660 2.0042262 2.0173667 2.0231533 2.0246524 :EIG00516: 2.0284342 2.0358645 2.0368346 2.0369191 2.0473684 :EIG00521: 2.0562653 2.0567720 2.0573094 2.0643975 2.0669520 :EIG00526: 2.0696402 2.0722434 2.0724889 2.0786996 2.0805276 :EIG00531: 2.0815102 2.0828641 2.0861023 2.0863442 2.0873965 :EIG00536: 2.0898886 2.0968693 2.0970580 2.1090973 2.1144222 :EIG00541: 2.1200110 2.1288564 2.1349892 2.1373728 2.1386849 :EIG00546: 2.1392885 2.1412140 2.1451148 2.1463474 2.1516174 :EIG00551: 2.1528885 2.1536467 2.1566968 2.1593940 2.1616866 :EIG00556: 2.1620866 2.1634783 2.1689164 2.1693372 2.1698263 :EIG00561: 2.1715561 2.1746349 2.1816225 2.1833731 2.1934682 :EIG00566: 2.1983989 2.1984429 2.2169395 2.2197664 2.2214956 :EIG00571: 2.2308884 2.2412540 2.2482833 2.2494030 2.2892174 :EIG00576: 2.2933929 2.2985972 2.3011366 2.3028388 2.3079136 :EIG00581: 2.3123399 2.3141571 2.3165031 2.3199000 2.3238542 :EIG00586: 2.3263547 2.3443344 2.3468962 2.3549992 2.3583119 :EIG00591: 2.3590421 2.3599247 2.3632959 2.3635127 2.3643213 :EIG00596: 2.3726001 2.3759739 2.3763865 2.3798181 2.3881326 :EIG00601: 2.3906884 2.3953266 2.4036935 2.4049634 2.4084836 :EIG00606: 2.4089524 2.4094850 2.4109302 2.4114688 2.4194909 :EIG00611: 2.4261993 2.4264758 2.4359727 2.4364898 2.4398497 :EIG00616: 2.4401037 2.4420477 2.4424425 2.4483997 2.4507620 :EIG00621: 2.4528600 2.4571082 2.4607087 2.4618198 2.4647711 :EIG00626: 2.4661929 2.4693264 2.4700085 2.4863469 2.4915466 :EIG00631: 2.4936454 2.4950427 2.4980294 2.5009670 2.5184040 :EIG00636: 2.5229128 2.5264675 2.5272421 2.5304525 2.5336038 :EIG00641: 2.5360060 2.5429956 2.5447383 2.5454570 2.5499119 :EIG00646: 2.5526274 2.5588229 2.5594751 2.5612840 2.5631002 :EIG00651: 2.5679028 2.5696953 2.5802132 2.5836113 2.5863922 :EIG00656: 2.5910007 2.6052021 2.6055883 2.6061465 2.6140997 :EIG00661: 2.6185830 2.6249525 2.6377891 2.6386320 2.6473761 :EIG00666: 2.6544240 2.6556846 2.6564660 2.6586252 2.6628042 :EIG00671: 2.6745949 2.6751660 2.6752212 2.6824832 2.6853817 :EIG00676: 2.6869833 2.6875733 2.6889586 2.7176636 2.7228919 :EIG00681: 2.7252634 2.7257452 2.7315636 2.7344935 2.7356309 :EIG00686: 2.7509862 2.7553492 2.7572079 2.7595367 2.7627165 :EIG00691: 2.7661763 2.7663068 2.7665254 2.7671522 2.7686934 :EIG00696: 2.7721792 2.7774376 2.7777831 2.7914417 2.7950859 :EIG00701: 2.7967949 2.8019925 2.8071689 2.8104132 2.8157584 :EIG00706: 2.8168325 2.8196287 2.8301462 2.8309256 2.8313304 :EIG00711: 2.8339545 2.8374085 2.8401910 2.8419938 2.8434777 :EIG00716: 2.8442174 2.8481855 2.8489339 2.8503000 2.8575305 :EIG00721: 2.8603870 2.8618058 2.8703879 2.8789206 2.8874738 :EIG00726: 2.8953451 2.8986210 2.8998503 2.9091456 2.9096009 :EIG00731: 2.9170294 2.9173487 2.9177911 2.9202466 2.9244730 :EIG00736: 2.9247318 2.9279176 2.9350179 2.9439111 2.9506718 :EIG00741: 2.9519683 2.9531740 2.9534991 2.9593141 2.9643467 :EIG00746: 2.9724635 2.9772645 2.9793418 2.9902904 2.9951553 :EIG00751: 3.0067636 3.0223624 3.0271907 3.0284994 3.0307165 :EIG00756: 3.0342730 3.0355976 3.0375067 3.0451042 3.0481676 :EIG00761: 3.0499847 3.0524516 3.0558301 3.0582925 3.0626487 :EIG00766: 3.0711334 3.0720830 3.0815979 3.0826319 3.0856361 :EIG00771: 3.0921746 3.0940209 3.0980895 3.1059671 3.1083114 :EIG00776: 3.1160283 3.1169649 3.1185039 3.1225302 3.1242097 :EIG00781: 3.1252526 3.1321151 3.1329156 3.1413694 3.1447681 :EIG00786: 3.1476738 3.1493845 3.1504216 3.1568459 3.1628390 :EIG00791: 3.1640077 3.1666708 3.1677717 3.1717267 3.1722999 :EIG00796: 3.1738755 3.1760646 3.1824810 3.1856034 3.1868161 :EIG00801: 3.1894991 3.1939813 3.1950979 3.2038501 3.2055365 :EIG00806: 3.2056343 3.2193536 3.2239189 3.2262877 3.2288247 :EIG00811: 3.2307694 3.2376444 3.2433978 3.2443364 3.2455891 :EIG00816: 3.2516460 3.2528631 3.2571436 3.2588877 3.2761219 :EIG00821: 3.2783036 3.2839779 3.2912935 3.2951100 3.2982967 :EIG00826: 3.3054118 3.3128638 3.3171093 3.3300480 3.3569204 :EIG00831: 3.3658744 3.3716630 3.3738835 3.3787780 3.3799130 :EIG00836: 3.3841351 3.3875431 3.3878794 3.3882354 3.3974363 :EIG00841: 3.4015936 3.4025113 3.4110632 3.4123907 3.4145862 :EIG00846: 3.4206324 3.4317910 3.4337275 3.4355489 3.4355527 :EIG00851: 3.4454778 3.4479072 3.4494580 3.4506878 3.4563176 :EIG00856: 3.4586594 3.4588145 3.4643739 3.4668073 3.4694367 :EIG00861: 3.4719316 3.4769500 3.4807013 3.4890173 3.4955784 :EIG00866: 3.4977154 3.5012441 3.5021805 3.5031464 3.5068784 :EIG00871: 3.5083583 3.5083636 3.5135926 3.5155476 3.5206958 :EIG00876: 3.5229703 3.5234554 3.5241405 3.5260898 3.5408078 :EIG00881: 3.5473252 3.5498285 3.5523269 3.5584358 3.5587797 :EIG00886: 3.5622744 3.5663705 3.5677994 3.5759886 3.5764846 :EIG00891: 3.5782952 3.5816056 3.5865027 3.5929454 3.5934228 :EIG00896: 3.6017926 3.6024624 3.6033583 3.6070045 3.6099855 :EIG00901: 3.6100558 3.6132327 3.6136678 3.6140263 3.6205066 :EIG00906: 3.6214279 3.6247323 3.6251394 3.6269938 3.6313747 :EIG00911: 3.6350305 3.6395464 3.6439480 3.6474190 3.6511748 :EIG00916: 3.6532369 3.6590362 3.6626006 3.6688436 3.6695263 :EIG00921: 3.6907374 3.6937146 3.6986343 3.7054987 3.7087840 :EIG00926: 3.7105976 3.7130605 3.7140121 3.7168864 3.7176537 :EIG00931: 3.7235047 3.7266363 3.7326471 3.7343060 3.7433042 :EIG00936: 3.7514231 3.7517769 3.7543194 3.7611273 3.7611973 :EIG00941: 3.7632658 3.7660871 3.7670783 3.7698209 3.7760133 :EIG00946: 3.7779251 3.7797050 3.7809219 3.7884195 3.7905495 :EIG00951: 3.7970394 3.7980891 3.8015839 3.8043206 3.8064041 :EIG00956: 3.8065145 3.8073048 3.8199740 3.8203154 3.8205064 :EIG00961: 3.8232125 3.8238244 3.8278056 3.8303941 3.8415378 :EIG00966: 3.8420875 3.8433474 3.8483936 3.8505710 3.8543067 :EIG00971: 3.8559595 3.8575035 3.8624278 3.8631367 3.8694581 :EIG00976: 3.8706813 3.8737567 3.8740946 3.8784383 3.8798080 :EIG00981: 3.8839788 3.8863385 3.8897700 3.8927587 3.8932147 :EIG00986: 3.8976611 3.9059271 3.9119297 3.9136951 3.9157549 :EIG00991: 3.9162223 3.9173472 3.9199850 3.9209692 3.9232249 :EIG00996: 3.9233213 3.9346336 3.9364581 3.9400135 3.9400279 :EIG01001: 3.9401467 3.9473107 3.9501397 3.9544345 3.9572315 :EIG01006: 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4.2808909 4.2854986 4.2885091 :EIG01091: 4.2905925 4.2944798 4.2982067 4.2985048 4.3021022 :EIG01096: 4.3033805 4.3051527 4.3201900 4.3251455 4.3302321 :EIG01101: 4.3304051 4.3354269 4.3404748 4.3425030 4.3453880 :EIG01106: 4.3459974 4.3521648 4.3627024 4.3663627 4.3667563 :EIG01111: 4.3680943 4.3718835 4.3758118 4.3812017 4.3829605 :EIG01116: 4.3896560 4.3974190 4.3974401 4.4002525 4.4018851 :EIG01121: 4.4040497 4.4056861 4.4085267 4.4160266 4.4206980 :EIG01126: 4.4253266 4.4270059 4.4276198 4.4287418 4.4302188 :EIG01131: 4.4345240 4.4352332 4.4412799 4.4435397 4.4450869 :EIG01136: 4.4505991 4.4509683 4.4510094 4.4530750 4.4609527 :EIG01141: 4.4630955 4.4647594 4.4654037 4.4668360 4.4713966 :EIG01146: 4.4723394 4.4741295 4.4795239 4.4885421 4.4929622 :EIG01151: 4.4948011 4.4960152 4.5011784 4.5018177 4.5058037 :EIG01156: 4.5063235 4.5149901 4.5162781 4.5195843 4.5213472 :EIG01161: 4.5225194 4.5389697 4.5394183 4.5408328 4.5444915 :EIG01166: 4.5479177 4.5531376 4.5583742 4.5598233 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.263500 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.055514.0457 1.0352 1.0352 1.0326 0.6819 1.2627 0.7046 1.2887 1.2889 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: 2.0256 -6.1661 5.8368 -3.0928 0.2026 -0.4155 14.0012 -3.6506 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: 0.1452 0.2162 0.1455 0.2406 4.8529 0.4470 0.0445 0.2745 QXX QXY QYY QZZ UP TO R :VZZ001: 0.02819 -0.00280 0.02073 -0.04892 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.263514 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.055514.0457 1.0352 1.0352 1.0326 0.6819 1.2627 0.7046 1.2888 1.2889 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: 2.0255 -6.1663 5.8369 -3.0929 0.2027 -0.4152 14.0012 -3.6506 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 0.2160 0.1455 0.2408 4.8528 0.4469 0.0445 0.2740 QXX QXY QYY QZZ UP TO R :VZZ002: 0.02865 0.00180 0.01869 -0.04734 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504354 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8998 5.2154 -0.5879 0.0117 -0.3658 0.0017 -0.4915 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: 0.0325 0.3193 0.1654 0.3186 0.1490 0.3035 0.0123 0.3021 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09662 -3.28513 3.11549 -6.21211 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504064 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0140 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9135 -1.9000 5.2157 -0.5881 0.0120 -0.3592 0.0017 -0.4886 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 0.3177 0.1651 0.3185 0.1483 0.3023 0.0123 0.3021 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09801 -3.25750 3.08880 -6.18681 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504419 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8998 5.2155 -0.5879 0.0117 -0.3665 0.0017 -0.4916 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: 0.0325 0.3192 0.1654 0.3185 0.1490 0.3036 0.0123 0.3021 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09868 3.28489 3.11468 -6.21336 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504190 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9136 -1.9001 5.2158 -0.5882 0.0120 -0.3591 0.0017 -0.4906 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 0.3177 0.1651 0.3187 0.1483 0.3025 0.0123 0.3018 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10022 3.25640 3.08723 -6.18744 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481445 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3125 1.1948 0.0105 0.0010 0.0004 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: 1.6400 -0.6871 0.1339 -0.1566 0.0027 -1.2156 0.0007 -1.6368 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: 0.0328 0.2376 3.6568 0.2840 0.0110 0.3999 0.0026 0.4117 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67495 -0.04963 -3.69220 7.36715 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481370 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3120 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1356 -0.1552 0.0027 -1.2177 0.0007 -1.6310 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: 0.0328 0.2324 3.6550 0.2808 0.0110 0.3992 0.0026 0.4113 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66296 -0.07817 -3.65518 7.31814 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481442 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3125 1.1949 0.0105 0.0010 0.0004 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: 1.6400 -0.6872 0.1332 -0.1573 0.0027 -1.2156 0.0007 -1.6366 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: 0.0328 0.2369 3.6575 0.2837 0.0110 0.3995 0.0026 0.4114 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67418 0.07842 -3.69093 7.36511 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481366 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3120 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1348 -0.1561 0.0027 -1.2178 0.0007 -1.6314 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: 0.0328 0.2334 3.6558 0.2810 0.0110 0.3996 0.0026 0.4116 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66027 0.05163 -3.65556 7.31583 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611677 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2652 -0.1412 0.0065 -1.6022 0.0016 -2.3643 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: 0.0350 0.2738 3.6306 0.2923 0.0297 0.4545 0.0076 0.4187 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10551 8.34809 3.10481 -6.21032 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611712 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2653 -0.1411 0.0065 -1.6023 0.0016 -2.3642 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: 0.0350 0.2730 3.6305 0.2918 0.0297 0.4544 0.0076 0.4188 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10589 8.34782 3.10517 -6.21106 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.006816 :SUM : SUM OF EIGENVALUES = -751.180395607 :XSUM : SUM OF EIGENVALUES = -751.708611914 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3428040344 Phidc= 94.0584574345 Eimp-TrlogGimp= -43.1338211178 Tr(Sigma*G)/2-Phidc= -50.7156534001 = 17.5636385134 sum_i Sigma_oo(i)*n(i)/2= 43.5823599857 *n/2= 44.2897786998 :EORB -29.8202567931 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 17.294188887 0.000000000 0.000000000 17.294188887 :1S 001: 1S -5586.623346314 Ry :2S 001: 2S -975.815173288 Ry :2PP001: 2P* -934.595591418 Ry :2P 001: 2P -814.950959816 Ry :3S 001: 3S -227.534930355 Ry :3PP001: 3P* -209.097234686 Ry :3P 001: 3P -182.897826361 Ry :3DD001: 3D* -152.169543862 Ry :3D 001: 3D -146.508838344 Ry :4S 001: 4S -47.830505387 Ry :4PP001: 4P* -40.054312073 Ry :4P 001: 4P -33.857839652 Ry :4DD001: 4D* -21.126319886 Ry :4D 001: 4D -19.976169178 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.130145986 0.000000000 0.000000000 -17.130145986 :1S 002: 1S -5586.623442785 Ry :2S 002: 2S -975.815273427 Ry :2PP002: 2P* -934.595690713 Ry :2P 002: 2P -814.951059645 Ry :3S 002: 3S -227.535031121 Ry :3PP002: 3P* -209.097335775 Ry :3P 002: 3P -182.897926491 Ry :3DD002: 3D* -152.169645214 Ry :3D 002: 3D -146.508939534 Ry :4S 002: 4S -47.830574714 Ry :4PP002: 4P* -40.054380770 Ry :4P 002: 4P -33.857903127 Ry :4DD002: 4D* -21.126381921 Ry :4D 002: 4D -19.976229590 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.556798658 0.000000000 0.000000000 -61.556798658 :1S 003: 1S -1169.797888487 Ry :2S 003: 2S -157.408608955 Ry :2PP003: 2P* -143.146849280 Ry :2P 003: 2P -138.118841331 Ry :3S 003: 3S -23.407628671 Ry :3PP003: 3P* -18.228850320 Ry :3P 003: 3P -17.458092991 Ry :3DD003: 3D* -8.371250318 Ry :3D 003: 3D -8.236758468 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.290437466 0.000000000 0.000000000 -71.290437466 :1S 004: 1S -1169.798131424 Ry :2S 004: 2S -157.408868653 Ry :2PP004: 2P* -143.147107515 Ry :2P 004: 2P -138.119099861 Ry :3S 004: 3S -23.407889846 Ry :3PP004: 3P* -18.229111719 Ry :3P 004: 3P -17.458354564 Ry :3DD004: 3D* -8.371513305 Ry :3D 004: 3D -8.237021519 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.578949929 0.000000000 0.000000000 -61.578949929 :1S 005: 1S -1169.797931496 Ry :2S 005: 2S -157.408650360 Ry :2PP005: 2P* -143.146890922 Ry :2P 005: 2P -138.118882933 Ry :3S 005: 3S -23.407668602 Ry :3PP005: 3P* -18.228890257 Ry :3P 005: 3P -17.458132886 Ry :3DD005: 3D* -8.371290166 Ry :3D 005: 3D -8.236798300 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.392466635 0.000000000 0.000000000 -71.392466635 :1S 006: 1S -1169.798288843 Ry :2S 006: 2S -157.409019270 Ry :2PP006: 2P* -143.147259138 Ry :2P 006: 2P -138.119251312 Ry :3S 006: 3S -23.408032619 Ry :3PP006: 3P* -18.229254489 Ry :3P 006: 3P -17.458497071 Ry :3DD006: 3D* -8.371655608 Ry :3D 006: 3D -8.237163724 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.217899694 0.000000000 0.000000000 -274.217899694 :1S 007: 1S -36.558617137 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.426528746 0.000000000 0.000000000 -273.426528746 :1S 008: 1S -36.558793194 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.199062225 0.000000000 0.000000000 -274.199062225 :1S 009: 1S -36.558655849 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.402092113 0.000000000 0.000000000 -273.402092113 :1S 010: 1S -36.558827382 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.653195901 153.900801956 -153.902351006 -1.234179093 :1S 011: 1S -36.613596005 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.659003108 153.907136379 -153.904032736 1.258456790 :1S 012: 1S -36.613622483 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.025370 0.000000 5496468.673005 5504170.698375 :RTO002: 2 7702.070515 0.000000 5496468.701924 5504170.772439 :RTO003: 3 163.908271 0.000000 72195.827907 72359.736178 :RTO004: 4 163.931487 0.000000 72195.827092 72359.758579 :RTO005: 5 163.908711 0.000000 72195.828010 72359.736721 :RTO006: 6 163.933123 0.000000 72195.827632 72359.760755 :RTO007: 7 15.099996 0.000000 304.081875 319.181870 :RTO008: 8 15.101047 0.000000 304.081764 319.182810 :RTO009: 9 15.099800 0.000000 304.081882 319.181682 :RTO010: 10 15.100870 0.000000 304.081768 319.182638 :RTO011: 11 14.906730 0.000000 304.063074 318.969804 :RTO012: 12 14.906742 0.000000 304.063095 318.969837 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3418989 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2634862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2635005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041587 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038685 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042232 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039942 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814452 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4813696 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4814419 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4813661 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116769 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117122 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00443 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3438163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2627466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2627563 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041799 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039843 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041611 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038759 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816157 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815698 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816124 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815717 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114993 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114868 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006321 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000117 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000882 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000594 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0001139 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001860 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0002148 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001802 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0002255 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001961 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002537 :DIS : CHARGE DISTANCE ( 0.0006321 for atom 2 spin 1) 0.0002270 :BIG check (qbig,qrms,qtot) 0.211D-03 0.199D-03 0.227D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.914002946925286E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89522 DISTAN 0.238D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.501D-02 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.206D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Bounds 0.645D-01 0.200D+00 0.303D+00 0.645D-01 :DIRM : MEMORY 8/8 RESCALE 2.056 RED 0.762 PRED 0.156 NEXT 0.330 :INFO : DMIXM and Projections 0.645D-01 0.330D+00 :DIRP : |BROYD|= 0.121D-02 |PRATT|= 0.421D-03 ANGLE= 66.8 DEGREES :DIRB : |BROYD|= 0.261D-02 |PRATT|= 0.919D-03 ANGLE= 80.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3458639 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2625481 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2625642 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041810 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040038 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041415 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038436 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815807 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815412 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815770 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815464 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115105 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114928 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.59622470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.681 0.000 0.000 -4.681 partial forces :FOR002: 2.ATOM 4.664 0.000 0.000 4.664 partial forces :FOR003: 3.ATOM 4.586 0.000 0.000 -4.586 partial forces :FOR004: 4.ATOM 4.785 0.000 0.000 -4.785 partial forces :FOR005: 5.ATOM 4.567 0.000 0.000 -4.567 partial forces :FOR006: 6.ATOM 4.759 0.000 0.000 -4.759 partial forces :FOR007: 7.ATOM 90.192 0.000 0.000 90.192 partial forces :FOR008: 8.ATOM 89.375 0.000 0.000 89.375 partial forces :FOR009: 9.ATOM 90.193 0.000 0.000 90.193 partial forces :FOR010: 10.ATOM 89.363 0.000 0.000 89.363 partial forces :FOR011: 11.ATOM 78.893 -55.783 55.787 0.472 partial forces :FOR012: 12.ATOM 78.884 -55.781 55.775 -0.497 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.681 partial forces :FCA002: 2.ATOM 0.000 0.000 4.664 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.586 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.785 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.567 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.759 partial forces :FCA007: 7.ATOM 0.000 0.000 90.192 partial forces :FCA008: 8.ATOM 0.000 0.000 89.375 partial forces :FCA009: 9.ATOM 0.000 0.000 90.193 partial forces :FCA010: 10.ATOM 0.000 0.000 89.363 partial forces :FCA011: 11.ATOM -55.783 55.787 0.472 partial forces :FCA012: 12.ATOM -55.781 55.775 -0.497 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.681432258 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.664004174 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.586178120 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.785010457 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.567012276 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.758567867 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.191657043 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.374901700 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.193440068 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.362972494 partial forces :FGL011: 11.ATOM -55.782720200 55.787439063 0.472496359 partial forces :FGL012: 12.ATOM -55.781224173 55.774719841 -0.496587718 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84025E-01 :EFG001: EFG = -0.52632 *10**21 V / m**2 V20 TOT/SRF= -0.45580 -0.09857 V22 TOT/SRF= 0.00341 0.00003 V22M TOT/SRF= -0.00282 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26657 -0.00282 0.00000 0.26759 0.00000 0.00000 -0.00282 0.25974 0.00000 0.00000 0.25873 0.00000 0.00000 0.00000 -0.52632 0.00000 0.00000 -0.52632 MAIN DIRECTIONS OF THE EFG 1.0000 0.3595 0.0000 -0.3595 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 19.8 :ETA001: ASYMM. ETA = 0.01682 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84019E-01 :EFG002: EFG = -0.52561 *10**21 V / m**2 V20 TOT/SRF= -0.45519 -0.09857 V22 TOT/SRF= 0.00462 0.00002 V22M TOT/SRF= 0.00190 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26743 0.00190 0.00000 0.26781 0.00000 0.00000 0.00190 0.25818 0.00000 0.00000 0.25781 0.00000 0.00000 0.00000 -0.52561 0.00000 0.00000 -0.52561 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1979 0.0000 0.1979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 11.2 :ETA002: ASYMM. ETA = 0.01903 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25192E+00 :EFG003: EFG = 6.42169 *10**21 V / m**2 V20 TOT/SRF= -5.39655 -0.03091 V22 TOT/SRF= -0.00932 -0.00007 V22M TOT/SRF= -3.30598 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10637 -3.30598 0.00000 -0.19029 0.00000 0.00000 -3.30598 3.12502 0.00000 0.00000 6.42169 0.00000 0.00000 0.00000 -6.23140 0.00000 0.00000 -6.23140 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9972 0.0000 0.9972 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94073 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25165E+00 :EFG004: EFG = 6.38242 *10**21 V / m**2 V20 TOT/SRF= -5.37672 -0.03093 V22 TOT/SRF= 0.00456 0.00007 V22M TOT/SRF= -3.27817 -0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10881 -3.27817 0.00000 6.38242 0.00000 0.00000 -3.27817 3.09969 0.00000 0.00000 -0.17392 0.00000 0.00000 0.00000 -6.20850 0.00000 0.00000 -6.20850 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 = 0.94550 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25189E+00 :EFG005: EFG = 6.42232 *10**21 V / m**2 V20 TOT/SRF= -5.39794 -0.03093 V22 TOT/SRF= -0.00808 -0.00007 V22M TOT/SRF= 3.30581 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10843 3.30581 0.00000 -0.18932 0.00000 0.00000 3.30581 3.12458 0.00000 0.00000 6.42232 0.00000 0.00000 0.00000 -6.23301 0.00000 0.00000 -6.23301 MAIN DIRECTIONS OF THE EFG 1.0000 0.9976 0.0000 -0.9976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94104 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25158E+00 :EFG006: EFG = 6.38185 *10**21 V / m**2 V20 TOT/SRF= -5.37750 -0.03094 V22 TOT/SRF= 0.00671 0.00008 V22M TOT/SRF= 3.27714 0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11142 3.27714 0.00000 6.38185 0.00000 0.00000 3.27714 3.09799 0.00000 0.00000 -0.17244 0.00000 0.00000 0.00000 -6.20941 0.00000 0.00000 -6.20941 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9980 0.0000 0.9980 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94596 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69543E+00 :EFG007: EFG = 8.05958 *10**21 V / m**2 V20 TOT/SRF= 6.97981 0.56492 V22 TOT/SRF= 0.00778 -0.00003 V22M TOT/SRF= -0.04979 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02202 -0.04979 0.00000 -3.97940 0.00000 0.00000 -0.04979 -4.03757 0.00000 0.00000 -4.08019 0.00000 0.00000 0.00000 8.05958 0.00000 0.00000 8.05958 MAIN DIRECTIONS OF THE EFG 1.0000 0.8559 0.0000 -0.8559 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.6 :ETA007: ASYMM. ETA = 0.01251 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69522E+00 :EFG008: EFG = 8.01027 *10**21 V / m**2 V20 TOT/SRF= 6.93710 0.56448 V22 TOT/SRF= -0.00320 0.00008 V22M TOT/SRF= -0.07871 -0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00833 -0.07871 0.00000 -4.08391 0.00000 0.00000 -0.07871 -4.00194 0.00000 0.00000 -3.92637 0.00000 0.00000 0.00000 8.01027 0.00000 0.00000 8.01027 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9602 0.0000 0.9602 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.8 :ETA008: ASYMM. ETA = 0.01967 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69540E+00 :EFG009: EFG = 8.05712 *10**21 V / m**2 V20 TOT/SRF= 6.97767 0.56487 V22 TOT/SRF= 0.00749 -0.00004 V22M TOT/SRF= 0.07900 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02108 0.07900 0.00000 -3.94921 0.00000 0.00000 0.07900 -4.03605 0.00000 0.00000 -4.10792 0.00000 0.00000 0.00000 8.05712 0.00000 0.00000 8.05712 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9097 0.0000 0.9097 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.3 :ETA009: ASYMM. ETA = 0.01970 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69519E+00 :EFG010: EFG = 8.00779 *10**21 V / m**2 V20 TOT/SRF= 6.93495 0.56446 V22 TOT/SRF= -0.00167 0.00012 V22M TOT/SRF= 0.05182 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00556 0.05182 0.00000 -4.05574 0.00000 0.00000 0.05182 -4.00223 0.00000 0.00000 -3.95205 0.00000 0.00000 0.00000 8.00779 0.00000 0.00000 8.00779 MAIN DIRECTIONS OF THE EFG 1.0000 0.9684 0.0000 -0.9684 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.1 :ETA010: ASYMM. ETA = 0.01295 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54907E+00 :EFG011: EFG = 12.85300 *10**21 V / m**2 V20 TOT/SRF= -5.99123 -0.55158 V22 TOT/SRF= 0.00032 -0.00000 V22M TOT/SRF= 9.39388 0.95609 V21 TOT/SRF= 0.05717 0.00068 V21M TOT/SRF= -0.11363 -0.00154 3.45936 9.39388 0.05717 12.85300 0.00000 0.00000 9.39388 3.45872 -0.11363 0.00000 -5.92022 0.00000 0.05717 -0.11363 -6.91808 0.00000 0.00000 -6.93278 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0842 1.0000 -0.9995 0.0870 -0.0029 0.1711 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07878 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54905E+00 :EFG012: EFG = 12.85320 *10**21 V / m**2 V20 TOT/SRF= -5.99198 -0.55158 V22 TOT/SRF= 0.00036 -0.00000 V22M TOT/SRF= 9.39366 0.95608 V21 TOT/SRF= -0.05914 -0.00070 V21M TOT/SRF= 0.11124 0.00153 3.45983 9.39366 -0.05914 12.85320 0.00000 0.00000 9.39366 3.45911 0.11124 0.00000 -5.91967 0.00000 -0.05914 0.11124 -6.91894 0.00000 0.00000 -6.93354 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0839 1.0000 -0.9996 -0.0866 0.0026 -0.1705 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07888 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 23.554422654 0.000000000 0.000000000 -23.554422654 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.849838151 0.000000000 0.000000000 22.849838151 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.679406768 0.000000000 0.000000000 56.679406768 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.173054357 0.000000000 0.000000000 66.173054357 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.664865755 0.000000000 0.000000000 56.664865755 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.108766030 0.000000000 0.000000000 66.108766030 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.445560471 0.000000000 0.000000000 364.445560471 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.802960645 0.000000000 0.000000000 362.802960645 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.437763323 0.000000000 0.000000000 364.437763323 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.803019274 0.000000000 0.000000000 362.803019274 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.818835081 -209.876871649 209.882649203 1.546987180 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.817058347 -209.882863560 209.874169040 -1.543657957 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230841E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230841E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230858E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230858E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505984E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505984E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502724E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502724E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505890E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505890E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502666E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502666E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465766E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465766E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490079E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490079E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466600E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466600E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491327E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491327E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347078E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347078E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347054E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347054E-02 :DEN : DENSITY INTEGRAL = -154649.65062323 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65276 0.65276 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05622 -1.05619 :VZERO:v0,v0c,v0x 0.18810 0.65276 -0.46466 v5,v5c,v5x 0.18810 0.65276 -0.46466 :VZERY:v0,v0c,v0x -1.99237 -1.05622 -0.93616 v5,v5c,v5x -1.99234 -1.05619 -0.93616 :VZERX:v0,v0c,v0x -0.09590 0.50963 -0.60553 v5,v5c,v5x -0.09590 0.50963 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3085 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1647 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6557 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 146 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 158 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1647 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 154 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 144 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0003: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 178 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 181 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 200 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 207 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 204 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 202 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2722839 -6.2722821 -6.2722805 -6.2722803 -6.2719737 :EIG00006: -6.2719737 -6.2719730 -6.2719729 -3.6591235 -3.6591174 :EIG00011: -3.6591143 -3.6591114 -3.6591080 -3.6591070 -3.6591000 :EIG00016: -3.6590868 -3.6590331 -3.6590231 -3.6590162 -3.6590148 :EIG00021: -3.6590101 -3.6590029 -3.6589989 -3.6589966 -3.6574106 :EIG00026: -3.6573713 -3.6573622 -3.6573396 -3.6572933 -3.6572892 :EIG00031: -3.6572843 -3.6572625 -3.6513840 -3.6513817 -3.6513680 :EIG00036: -3.6513585 -3.6512996 -3.6512913 -3.6512785 -3.6512725 :EIG00041: -3.6504665 -3.6504555 -3.6504445 -3.6504434 -3.6504393 :EIG00046: -3.6504350 -3.6504340 -3.6504250 -3.6503860 -3.6503698 :EIG00051: -3.6503608 -3.6503588 -3.6503531 -3.6503503 -3.6503476 :EIG00056: -3.6503420 -3.6412183 -3.6412133 -3.6412108 -3.6412069 :EIG00061: -3.6411375 -3.6411344 -3.6411311 -3.6411256 -3.1013488 :EIG00066: -3.1013434 -3.1013223 -3.1013196 -3.1013097 -3.1013047 :EIG00071: -3.1013029 -3.1013007 -3.0999106 -3.0999015 -3.0998871 :EIG00076: -3.0998851 -3.0998842 -3.0998773 -3.0998664 -3.0998527 :EIG00081: -3.0899477 -3.0899286 -3.0899242 -3.0899212 -3.0898606 :EIG00086: -3.0898604 -3.0898470 -3.0898470 -1.9094630 -1.9091626 :EIG00091: -1.9086470 -1.9081846 -1.9053064 -1.9048569 -1.9044387 :EIG00096: -1.9043586 -1.9042845 -1.9042683 -1.9041591 -1.9039342 :EIG00101: -1.9031766 -1.9031741 -1.9031707 -1.9031698 -0.8798628 :EIG00106: -0.8790149 -0.8778321 -0.8770105 -0.8159046 -0.8159028 :EIG00111: -0.8158147 -0.8158117 -0.7858042 -0.7857727 -0.7857428 :EIG00116: -0.7856587 -0.7846377 -0.7846220 -0.7845323 -0.7845289 :EIG00121: -0.7255281 -0.7240091 -0.7192875 -0.7192762 -0.7191364 :EIG00126: -0.7178616 -0.7178606 -0.7109201 -0.7015965 -0.6987462 :EIG00131: -0.6987449 -0.6972139 -0.6972129 -0.6971946 -0.6955473 :EIG00136: -0.6949816 -0.6135285 -0.6135273 -0.6107733 -0.6107596 :EIG00141: -0.6059073 -0.6058827 -0.6002894 -0.6002774 -0.5956252 :EIG00146: -0.5956068 -0.5936726 -0.5936239 -0.5914773 -0.5914216 :EIG00151: -0.5899848 -0.5899260 -0.5873437 -0.5873164 -0.5852225 :EIG00156: -0.5851053 -0.5817346 -0.5813446 -0.5810438 -0.5790992 :EIG00161: -0.5756273 -0.5741125 -0.5716685 -0.5707584 -0.5706945 :EIG00166: -0.5703722 -0.5698483 -0.5688162 -0.5686956 -0.5680533 :EIG00171: -0.5678100 -0.5655392 -0.5649413 -0.5635439 -0.5634545 :EIG00176: -0.5622059 -0.5620672 -0.5617893 -0.5617621 -0.5610605 :EIG00181: -0.5489288 -0.5435608 -0.5433332 -0.5420833 -0.0298800 :EIG00186: -0.0298747 -0.0298521 -0.0298498 -0.0247131 -0.0247104 :EIG00191: -0.0246849 -0.0246716 0.0719109 0.0719126 0.0734308 :EIG00196: 0.0734451 0.1554122 0.1554249 0.1564253 0.1564733 :EIG00201: 0.1584084 0.1584484 0.1594348 0.1594424 0.1844937 :EIG00206: 0.1847280 0.1866688 0.1890044 0.1927025 0.1927038 :EIG00211: 0.1962153 0.1962161 0.2040999 0.2043167 0.2049542 :EIG00216: 0.2056932 0.2083507 0.2087078 0.2092822 0.2097205 :EIG00221: 0.2447944 0.2538538 0.2640996 0.2683700 0.2892984 :EIG00226: 0.2894631 0.2898010 0.2899698 0.2905302 0.2908950 :EIG00231: 0.2915348 0.2929852 0.3314023 0.3319157 0.3356726 :EIG00236: 0.3372745 0.3497453 0.3504398 0.3514788 0.3523732 :EIG00241: 0.3586717 0.3587027 0.3616757 0.3617787 0.3617911 :EIG00246: 0.3631522 0.3638034 0.3645382 0.3654681 0.3666186 :EIG00251: 0.3753270 0.3823969 0.3827587 0.3829331 0.3838396 :EIG00256: 0.3843193 0.3904811 0.3944086 0.3957075 0.3965726 :EIG00261: 0.3982875 0.3991577 0.4003513 0.4010944 0.4019235 :EIG00266: 0.4033659 0.4136339 0.4165991 0.4171030 0.4195588 :EIG00271: 0.4216478 0.4219974 0.4229891 0.4232376 0.4258675 :EIG00276: 0.4259310 0.4259933 0.4262319 0.4299980 0.4306859 :EIG00281: 0.4375650 0.4376051 0.4448186 0.4448386 0.5122646 :EIG00286: 0.5123398 0.5194112 0.5195685 0.5288031 0.5290953 :EIG00291: 0.5344931 0.5347411 0.5452150 0.5452177 0.5457309 :EIG00296: 0.5457619 0.6129740 0.6130345 0.6132052 0.6139094 :EIG00301: 0.6151495 0.6160408 0.6163113 0.6165481 0.6868617 :EIG00306: 0.6868696 0.6877724 0.6877986 0.7260774 0.7313054 :EIG00311: 0.7341656 0.7343133 0.7960779 0.8047632 0.8080993 :EIG00316: 0.8182230 0.8195504 0.8290575 0.8373257 0.8377255 :EIG00321: 0.8397281 0.8400218 0.8428675 0.8563968 0.8762625 :EIG00326: 0.8763002 0.8928203 0.8928928 0.9195191 0.9196237 :EIG00331: 0.9197092 0.9364475 0.9431522 0.9437219 0.9458548 :EIG00336: 0.9563694 0.9648480 0.9690938 0.9873471 0.9996893 :EIG00341: 0.9997684 0.9998392 1.0000861 1.0022155 1.0113766 :EIG00346: 1.0241570 1.0256543 1.0258745 1.0267383 1.0276522 :EIG00351: 1.0387343 1.0412466 1.0425053 1.0442282 1.0494964 :EIG00356: 1.0528690 1.0537348 1.0539906 1.0556796 1.0571061 :EIG00361: 1.0573135 1.0573558 1.0574253 1.0586658 1.0639045 :EIG00366: 1.0724601 1.0780866 1.0804007 1.0915093 1.0916000 :EIG00371: 1.1145607 1.1150585 1.1248595 1.1338612 1.1438368 :EIG00376: 1.1499005 1.1626324 1.1635860 1.1811902 1.1841836 :EIG00381: 1.1860444 1.1860887 1.1888656 1.1908722 1.1958812 :EIG00386: 1.1961021 1.2008578 1.2015096 1.2041183 1.2095269 :EIG00391: 1.2105360 1.2122675 1.2133033 1.2178597 1.2199428 :EIG00396: 1.2202315 1.2284372 1.2286955 1.2287730 1.2334008 :EIG00401: 1.2336232 1.2342247 1.2363760 1.2369509 1.2402124 :EIG00406: 1.2481965 1.2504602 1.2534472 1.2843098 1.2844554 :EIG00411: 1.3133122 1.3198474 1.3202603 1.3251673 1.3279315 :EIG00416: 1.3280910 1.3316052 1.3369323 1.3646164 1.3670487 :EIG00421: 1.3710614 1.3760486 1.3788049 1.3792582 1.3793523 :EIG00426: 1.4055908 1.4064817 1.4292893 1.4650595 1.4653048 :EIG00431: 1.4765421 1.4767961 1.4773419 1.4774389 1.4884098 :EIG00436: 1.4894375 1.4985914 1.5119649 1.5141895 1.5230138 :EIG00441: 1.5233456 1.5310891 1.5418108 1.5422815 1.5438558 :EIG00446: 1.5458345 1.5466789 1.5628253 1.5775841 1.5835107 :EIG00451: 1.5911771 1.5942453 1.6023385 1.6027695 1.6041518 :EIG00456: 1.6045932 1.6086843 1.6145046 1.6148510 1.6181871 :EIG00461: 1.6230888 1.6244737 1.6256919 1.6257987 1.6407010 :EIG00466: 1.6431092 1.6598957 1.6638386 1.6741124 1.6862261 :EIG00471: 1.6960353 1.6984092 1.7068041 1.7163175 1.7210059 :EIG00476: 1.7215853 1.7223520 1.7298271 1.7306676 1.7512979 :EIG00481: 1.7597973 1.7642962 1.7700418 1.8000748 1.8145311 :EIG00486: 1.8177700 1.8356545 1.8357456 1.8420238 1.8422422 :EIG00491: 1.8622765 1.8624662 1.8734227 1.8755079 1.8895855 :EIG00496: 1.9007608 1.9008040 1.9106248 1.9152824 1.9204386 :EIG00501: 1.9365906 1.9471926 1.9521748 1.9554612 1.9579535 :EIG00506: 1.9602920 1.9622817 1.9670285 1.9751655 1.9768702 :EIG00511: 1.9769685 2.0042398 2.0173792 2.0231588 2.0246598 :EIG00516: 2.0284387 2.0358742 2.0368459 2.0369300 2.0473800 :EIG00521: 2.0562654 2.0567740 2.0573236 2.0644061 2.0669622 :EIG00526: 2.0696496 2.0722487 2.0724948 2.0787092 2.0805331 :EIG00531: 2.0815184 2.0828744 2.0861054 2.0863564 2.0874066 :EIG00536: 2.0898989 2.0968783 2.0970692 2.1091079 2.1144326 :EIG00541: 2.1200153 2.1288626 2.1349864 2.1373808 2.1386917 :EIG00546: 2.1392961 2.1412205 2.1451224 2.1463552 2.1516265 :EIG00551: 2.1528948 2.1536519 2.1567078 2.1594093 2.1616905 :EIG00556: 2.1620949 2.1634899 2.1689311 2.1693549 2.1698401 :EIG00561: 2.1715676 2.1746535 2.1816352 2.1833825 2.1934834 :EIG00566: 2.1984077 2.1984522 2.2169546 2.2197769 2.2215058 :EIG00571: 2.2308898 2.2412714 2.2482941 2.2494137 2.2892267 :EIG00576: 2.2933974 2.2986067 2.3011476 2.3028497 2.3079202 :EIG00581: 2.3123502 2.3141683 2.3165140 2.3199067 2.3238627 :EIG00586: 2.3263645 2.3443414 2.3469034 2.3550106 2.3583271 :EIG00591: 2.3590555 2.3599371 2.3633079 2.3635254 2.3643342 :EIG00596: 2.3726116 2.3759838 2.3763995 2.3798297 2.3881445 :EIG00601: 2.3907006 2.3953346 2.4037024 2.4049748 2.4084919 :EIG00606: 2.4089636 2.4094953 2.4109416 2.4114812 2.4195046 :EIG00611: 2.4262053 2.4264867 2.4359809 2.4364968 2.4398611 :EIG00616: 2.4401181 2.4420574 2.4424522 2.4484105 2.4507720 :EIG00621: 2.4528693 2.4571156 2.4607179 2.4618301 2.4647786 :EIG00626: 2.4662082 2.4693361 2.4700213 2.4863595 2.4915587 :EIG00631: 2.4936511 2.4950513 2.4980381 2.5009742 2.5184132 :EIG00636: 2.5229274 2.5264732 2.5272509 2.5304635 2.5336186 :EIG00641: 2.5360208 2.5430111 2.5447502 2.5454699 2.5499266 :EIG00646: 2.5526429 2.5588380 2.5594889 2.5612975 2.5631159 :EIG00651: 2.5679189 2.5697078 2.5802276 2.5836253 2.5864073 :EIG00656: 2.5910171 2.6052164 2.6056010 2.6061619 2.6141153 :EIG00661: 2.6186011 2.6249673 2.6378026 2.6386490 2.6473916 :EIG00666: 2.6544382 2.6556978 2.6564813 2.6586341 2.6628198 :EIG00671: 2.6746083 2.6751806 2.6752339 2.6824978 2.6853974 :EIG00676: 2.6870007 2.6875770 2.6889630 2.7176749 2.7228902 :EIG00681: 2.7252676 2.7257513 2.7315778 2.7345062 2.7356361 :EIG00686: 2.7509956 2.7553582 2.7572209 2.7595357 2.7627274 :EIG00691: 2.7661898 2.7663135 2.7665378 2.7671537 2.7686971 :EIG00696: 2.7721845 2.7774406 2.7777912 2.7914440 2.7950927 :EIG00701: 2.7968040 2.8020035 2.8071777 2.8104176 2.8157657 :EIG00706: 2.8168286 2.8196245 2.8301529 2.8309333 2.8313317 :EIG00711: 2.8339629 2.8374139 2.8401916 2.8419908 2.8434855 :EIG00716: 2.8442254 2.8481883 2.8489276 2.8503045 2.8575262 :EIG00721: 2.8603961 2.8618033 2.8703920 2.8789270 2.8874815 :EIG00726: 2.8953583 2.8986287 2.8998570 2.9091466 2.9096047 :EIG00731: 2.9170299 2.9173508 2.9178015 2.9202564 2.9244842 :EIG00736: 2.9247351 2.9279240 2.9350304 2.9439116 2.9506789 :EIG00741: 2.9519823 2.9531775 2.9535047 2.9593110 2.9643442 :EIG00746: 2.9724753 2.9772659 2.9793484 2.9903000 2.9951631 :EIG00751: 3.0067711 3.0223688 3.0272017 3.0285049 3.0307218 :EIG00756: 3.0342815 3.0355987 3.0375106 3.0451153 3.0481779 :EIG00761: 3.0499762 3.0524599 3.0558340 3.0583002 3.0626589 :EIG00766: 3.0711394 3.0720875 3.0816085 3.0826371 3.0856415 :EIG00771: 3.0921797 3.0940225 3.0980789 3.1059741 3.1083166 :EIG00776: 3.1160294 3.1169648 3.1185061 3.1225366 3.1242188 :EIG00781: 3.1252649 3.1321226 3.1329266 3.1413770 3.1447786 :EIG00786: 3.1476841 3.1493928 3.1504272 3.1568533 3.1628368 :EIG00791: 3.1640073 3.1666662 3.1677770 3.1717212 3.1723076 :EIG00796: 3.1738787 3.1760698 3.1824887 3.1855980 3.1868114 :EIG00801: 3.1895011 3.1939876 3.1951059 3.2038565 3.2055418 :EIG00806: 3.2056424 3.2193629 3.2239291 3.2262931 3.2288306 :EIG00811: 3.2307785 3.2376472 3.2434078 3.2443482 3.2456002 :EIG00816: 3.2516532 3.2528728 3.2571543 3.2588981 3.2761319 :EIG00821: 3.2783110 3.2839860 3.2913033 3.2951217 3.2983085 :EIG00826: 3.3054267 3.3128702 3.3171226 3.3300439 3.3569286 :EIG00831: 3.3658841 3.3716689 3.3738912 3.3787797 3.3799147 :EIG00836: 3.3841343 3.3875489 3.3878921 3.3882427 3.3974495 :EIG00841: 3.4016018 3.4025182 3.4110679 3.4123947 3.4145927 :EIG00846: 3.4206448 3.4317994 3.4337345 3.4355502 3.4355633 :EIG00851: 3.4454790 3.4479083 3.4494652 3.4506915 3.4563215 :EIG00856: 3.4586712 3.4588214 3.4643822 3.4668136 3.4694431 :EIG00861: 3.4719418 3.4769520 3.4807091 3.4890252 3.4955885 :EIG00866: 3.4977250 3.5012512 3.5021883 3.5031551 3.5068884 :EIG00871: 3.5083653 3.5083723 3.5135927 3.5155581 3.5207058 :EIG00876: 3.5229777 3.5234625 3.5241525 3.5260953 3.5408178 :EIG00881: 3.5473325 3.5498352 3.5523331 3.5584467 3.5587860 :EIG00886: 3.5622790 3.5663788 3.5678074 3.5759957 3.5764889 :EIG00891: 3.5783020 3.5816138 3.5865094 3.5929523 3.5934278 :EIG00896: 3.6017966 3.6024648 3.6033595 3.6070101 3.6099912 :EIG00901: 3.6100604 3.6132428 3.6136733 3.6140321 3.6205123 :EIG00906: 3.6214355 3.6247364 3.6251410 3.6270074 3.6313827 :EIG00911: 3.6350402 3.6395533 3.6439538 3.6474306 3.6511833 :EIG00916: 3.6532501 3.6590488 3.6626083 3.6688542 3.6695420 :EIG00921: 3.6907422 3.6937194 3.6986358 3.7055058 3.7087836 :EIG00926: 3.7106028 3.7130697 3.7140136 3.7168929 3.7176671 :EIG00931: 3.7235107 3.7266470 3.7326595 3.7343092 3.7433116 :EIG00936: 3.7514377 3.7517858 3.7543309 3.7611331 3.7612048 :EIG00941: 3.7632763 3.7660982 3.7670843 3.7698356 3.7760231 :EIG00946: 3.7779320 3.7797161 3.7809298 3.7884337 3.7905595 :EIG00951: 3.7970487 3.7980991 3.8015908 3.8043292 3.8064132 :EIG00956: 3.8065250 3.8073141 3.8199841 3.8203254 3.8205137 :EIG00961: 3.8232237 3.8238326 3.8278146 3.8304029 3.8415489 :EIG00966: 3.8420956 3.8433587 3.8484012 3.8505822 3.8543152 :EIG00971: 3.8559588 3.8575132 3.8624295 3.8631463 3.8694665 :EIG00976: 3.8706918 3.8737617 3.8741041 3.8784498 3.8798220 :EIG00981: 3.8839880 3.8863459 3.8897790 3.8927652 3.8932263 :EIG00986: 3.8976746 3.9059391 3.9119387 3.9137073 3.9157697 :EIG00991: 3.9162361 3.9173607 3.9199986 3.9209804 3.9232341 :EIG00996: 3.9233330 3.9346484 3.9364704 3.9400249 3.9400380 :EIG01001: 3.9401598 3.9473246 3.9501527 3.9544474 3.9572431 :EIG01006: 3.9640816 3.9665678 3.9674988 3.9732279 3.9742463 :EIG01011: 3.9765043 3.9785539 3.9811104 3.9815336 3.9824642 :EIG01016: 3.9924803 3.9943941 3.9982643 3.9992272 4.0174722 :EIG01021: 4.0187013 4.0192161 4.0219665 4.0236130 4.0264745 :EIG01026: 4.0292974 4.0339749 4.0363146 4.0458519 4.0500808 :EIG01031: 4.0511511 4.0521295 4.0579317 4.0624373 4.0631521 :EIG01036: 4.0675176 4.0743470 4.0748577 4.0821678 4.0843884 :EIG01041: 4.0863895 4.0875394 4.0878647 4.0911846 4.0946230 :EIG01046: 4.1040584 4.1075351 4.1097430 4.1106202 4.1106411 :EIG01051: 4.1177845 4.1254464 4.1288259 4.1345962 4.1443180 :EIG01056: 4.1462117 4.1493690 4.1547856 4.1594173 4.1656239 :EIG01061: 4.1704558 4.1746723 4.1802882 4.1820980 4.1839836 :EIG01066: 4.1900147 4.1920533 4.1954249 4.1978406 4.1986063 :EIG01071: 4.2051398 4.2095442 4.2141881 4.2159768 4.2200920 :EIG01076: 4.2207239 4.2212539 4.2379968 4.2496374 4.2499708 :EIG01081: 4.2590187 4.2646791 4.2660442 4.2702664 4.2728597 :EIG01086: 4.2765177 4.2771070 4.2808956 4.2855064 4.2885166 :EIG01091: 4.2906003 4.2944903 4.2982166 4.2985085 4.3021060 :EIG01096: 4.3033830 4.3051604 4.3201969 4.3251553 4.3302386 :EIG01101: 4.3304138 4.3354373 4.3404737 4.3425131 4.3453954 :EIG01106: 4.3460077 4.3521754 4.3627013 4.3663766 4.3667667 :EIG01111: 4.3681023 4.3718896 4.3758111 4.3812125 4.3829689 :EIG01116: 4.3896653 4.3974263 4.3974398 4.4002616 4.4018836 :EIG01121: 4.4040562 4.4056904 4.4085333 4.4160391 4.4207077 :EIG01126: 4.4253327 4.4270148 4.4276250 4.4287511 4.4302246 :EIG01131: 4.4345306 4.4352414 4.4412883 4.4435456 4.4450943 :EIG01136: 4.4506057 4.4509803 4.4510193 4.4530860 4.4609611 :EIG01141: 4.4631052 4.4647675 4.4654171 4.4668481 4.4714073 :EIG01146: 4.4723477 4.4741359 4.4795349 4.4885532 4.4929697 :EIG01151: 4.4948088 4.4960244 4.5011824 4.5018265 4.5058138 :EIG01156: 4.5063319 4.5149994 4.5162877 4.5195915 4.5213547 :EIG01161: 4.5225242 4.5389776 4.5394224 4.5408394 4.5444981 :EIG01166: 4.5479297 4.5531461 4.5583795 4.5598357 4.5607084 :EIG01171: 4.5643217 4.5686714 4.5733994 4.5811491 4.5828375 :EIG01176: 4.5843722 4.5885060 4.5887721 4.5906999 4.5939021 :EIG01181: 4.5992728 4.6035835 4.6047600 4.6086634 4.6087192 :EIG01186: 4.6140924 4.6144517 4.6220194 4.6249517 4.6262105 :EIG01191: 4.6268019 4.6326563 4.6346330 4.6348585 4.6357065 :EIG01196: 4.6376866 4.6470644 4.6475115 4.6492153 4.6502728 :EIG01201: 4.6533430 4.6613511 4.6672363 4.6689917 4.6776211 :EIG01206: 4.6780121 4.6785185 4.6848049 4.6905321 4.6913351 :EIG01211: 4.6920711 4.7037177 4.7094739 4.7143966 4.7201631 :EIG01216: 4.7210870 4.7244462 4.7265127 4.7286728 4.7323810 :EIG01221: 4.7363697 4.7377255 4.7410026 4.7435986 4.7443402 :EIG01226: 4.7483937 4.7576920 4.7604794 4.7624833 4.7634673 :EIG01231: 4.7721120 4.7721215 4.7751692 4.7787938 4.7789602 :EIG01236: 4.7856847 4.7865003 4.7875784 4.7975658 4.7992233 :EIG01241: 4.8088557 4.8128624 4.8152649 4.8169237 4.8355030 :EIG01246: 4.8380200 4.8389795 4.8458421 4.8464552 4.8513045 :EIG01251: 4.8542108 4.8602785 4.8742651 4.8765900 4.8846838 :EIG01256: 4.8880237 4.8893874 4.8906774 4.8930184 4.8935240 :EIG01261: 4.8979926 4.8987212 4.8995319 4.9010498 4.9096822 :EIG01266: 4.9136585 4.9173372 4.9182320 4.9201465 4.9220900 :EIG01271: 4.9226887 4.9253064 4.9279575 4.9311784 4.9318139 :EIG01276: 4.9323971 4.9345369 4.9396019 4.9489957 4.9491062 :EIG01281: 4.9515001 4.9544033 4.9546516 4.9603541 4.9610134 :EIG01286: 4.9686107 4.9730620 4.9747751 4.9748907 4.9793028 :EIG01291: 4.9829138 4.9849294 4.9921068 4.9931457 4.9962032 :EIG01296: 4.9972775 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2722839 -6.2722839 -6.2722821 -6.2722821 -6.2722805 -6.2722805 -6.2722803 -6.2722803 -6.2719737 -6.2719737 -6.2719737 -6.2719737 -6.2719730 -6.2719730 -6.2719729 -6.2719729 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.264449 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.056414.0457 1.0352 1.0352 1.0326 0.6821 1.2635 0.7048 1.2887 1.2888 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: 2.0260 -6.1650 5.8371 -3.0928 0.2761 -0.3111 14.0011 -3.6507 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: 0.1449 0.2122 0.1452 0.2417 4.7803 0.4466 0.0446 0.2717 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00985 -0.00323 -0.01732 0.02717 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.264459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.056414.0457 1.0352 1.0352 1.0326 0.6821 1.2635 0.7048 1.2887 1.2888 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: 2.0259 -6.1653 5.8372 -3.0928 0.2763 -0.3108 14.0011 -3.6508 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: 0.1449 0.2121 0.1452 0.2417 4.7801 0.4465 0.0446 0.2712 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00917 0.00200 -0.01950 0.02866 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504395 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8999 5.2140 -0.5880 0.0112 -0.3809 0.0017 -0.5018 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 0.3193 0.1669 0.3202 0.1495 0.3052 0.0123 0.3040 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09684 -3.28479 3.11537 -6.21221 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504054 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9001 5.2142 -0.5883 0.0115 -0.3718 0.0017 -0.4991 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 0.3180 0.1666 0.3201 0.1487 0.3051 0.0124 0.3041 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09813 -3.25743 3.08927 -6.18740 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504410 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8999 5.2140 -0.5881 0.0112 -0.3818 0.0017 -0.5018 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 0.3186 0.1669 0.3199 0.1495 0.3053 0.0123 0.3039 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09891 3.28464 3.11460 -6.21351 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504129 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9003 5.2142 -0.5884 0.0116 -0.3710 0.0017 -0.5008 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 0.3181 0.1666 0.3202 0.1487 0.3054 0.0124 0.3037 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10035 3.25635 3.08765 -6.18800 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481534 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6400 -0.6872 0.1255 -0.1657 0.0027 -1.1905 0.0007 -1.6020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0328 0.2396 3.6653 0.2847 0.0110 0.4101 0.0026 0.4226 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67686 -0.04979 -3.69434 7.37120 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481447 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7907 0.0137 0.0033 1.3122 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1252 -0.1664 0.0027 -1.1931 0.0007 -1.5970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0328 0.2390 3.6655 0.2821 0.0110 0.4096 0.0026 0.4224 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66516 -0.07809 -3.65715 7.32231 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481535 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6400 -0.6872 0.1253 -0.1659 0.0027 -1.1897 0.0007 -1.6007 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: 0.0328 0.2390 3.6655 0.2843 0.0110 0.4098 0.0026 0.4225 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67621 0.07831 -3.69299 7.36921 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481438 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6874 0.1253 -0.1663 0.0027 -1.1936 0.0007 -1.5977 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: 0.0328 0.2394 3.6653 0.2821 0.0110 0.4098 0.0026 0.4225 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66244 0.05175 -3.65766 7.32010 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611557 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8956 0.0362 0.0092 1.2999 1.2999 1.3864 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7968 0.2464 -0.1502 0.0070 -1.4871 0.0017 -2.2422 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: 0.0349 0.2661 3.6492 0.2925 0.0292 0.4476 0.0075 0.4121 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10409 8.35095 3.10341 -6.20751 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611629 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8957 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7968 0.2466 -0.1501 0.0070 -1.4871 0.0017 -2.2435 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: 0.0349 0.2661 3.6491 0.2925 0.0292 0.4476 0.0075 0.4122 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10453 8.35073 3.10381 -6.20834 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.013823 :SUM : SUM OF EIGENVALUES = -751.200591113 :XSUM : SUM OF EIGENVALUES = -751.730003307 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3452973257 Phidc= 94.0602373694 Eimp-TrlogGimp= -43.13282451 Tr(Sigma*G)/2-Phidc= -50.7149400437 = 17.5640846723 sum_i Sigma_oo(i)*n(i)/2= 43.5857141115 *n/2= 44.2917419157 :EORB -29.8198373473 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 18.449859430 0.000000000 0.000000000 18.449859430 :1S 001: 1S -5586.623498235 Ry :2S 001: 2S -975.815321936 Ry :2PP001: 2P* -934.595741258 Ry :2P 001: 2P -814.951108932 Ry :3S 001: 3S -227.535068972 Ry :3PP001: 3P* -209.097373863 Ry :3P 001: 3P -182.897964906 Ry :3DD001: 3D* -152.169683876 Ry :3D 001: 3D -146.508978064 Ry :4S 001: 4S -47.830644099 Ry :4PP001: 4P* -40.054450923 Ry :4P 001: 4P -33.857979067 Ry :4DD001: 4D* -21.126459428 Ry :4D 001: 4D -19.976308846 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.959792613 0.000000000 0.000000000 -17.959792613 :1S 002: 1S -5586.623617583 Ry :2S 002: 2S -975.815448896 Ry :2PP002: 2P* -934.595866452 Ry :2P 002: 2P -814.951235253 Ry :3S 002: 3S -227.535201542 Ry :3PP002: 3P* -209.097506541 Ry :3P 002: 3P -182.898096729 Ry :3DD002: 3D* -152.169816559 Ry :3D 002: 3D -146.509110689 Ry :4S 002: 4S -47.830737185 Ry :4PP002: 4P* -40.054543105 Ry :4P 002: 4P -33.858064210 Ry :4DD002: 4D* -21.126542535 Ry :4D 002: 4D -19.976389758 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.347614426 0.000000000 0.000000000 -61.347614426 :1S 003: 1S -1169.797858768 Ry :2S 003: 2S -157.408580110 Ry :2PP003: 2P* -143.146820302 Ry :2P 003: 2P -138.118812376 Ry :3S 003: 3S -23.407600846 Ry :3PP003: 3P* -18.228822490 Ry :3P 003: 3P -17.458065190 Ry :3DD003: 3D* -8.371222523 Ry :3D 003: 3D -8.236730684 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.010473701 0.000000000 0.000000000 -71.010473701 :1S 004: 1S -1169.798092401 Ry :2S 004: 2S -157.408829707 Ry :2PP004: 2P* -143.147068586 Ry :2P 004: 2P -138.119060928 Ry :3S 004: 3S -23.407849431 Ry :3PP004: 3P* -18.229071319 Ry :3P 004: 3P -17.458314123 Ry :3DD004: 3D* -8.371472995 Ry :3D 004: 3D -8.236981197 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.335128417 0.000000000 0.000000000 -61.335128417 :1S 005: 1S -1169.797913669 Ry :2S 005: 2S -157.408632913 Ry :2PP005: 2P* -143.146873361 Ry :2P 005: 2P -138.118865391 Ry :3S 005: 3S -23.407652827 Ry :3PP005: 3P* -18.228874447 Ry :3P 005: 3P -17.458117103 Ry :3DD005: 3D* -8.371274232 Ry :3D 005: 3D -8.236782374 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 70.958395948 0.000000000 0.000000000 -70.958395948 :1S 006: 1S -1169.798280735 Ry :2S 006: 2S -157.409010663 Ry :2PP006: 2P* -143.147250532 Ry :2P 006: 2P -138.119242705 Ry :3S 006: 3S -23.408025603 Ry :3PP006: 3P* -18.229247435 Ry :3P 006: 3P -17.458490045 Ry :3DD006: 3D* -8.371648356 Ry :3D 006: 3D -8.237156480 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.229874617 0.000000000 0.000000000 -274.229874617 :1S 007: 1S -36.558667962 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.424885555 0.000000000 0.000000000 -273.424885555 :1S 008: 1S -36.558832762 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.198183076 0.000000000 0.000000000 -274.198183076 :1S 009: 1S -36.558705330 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.389157569 0.000000000 0.000000000 -273.389157569 :1S 010: 1S -36.558862103 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.792292855 153.999143871 -154.001487729 -1.135029230 :1S 011: 1S -36.613550925 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.791374175 154.001562610 -153.997561519 1.162938157 :1S 012: 1S -36.613585619 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.083478 0.000000 5496468.677567 5504170.761044 :RTO002: 2 7702.124525 0.000000 5496468.711330 5504170.835854 :RTO003: 3 163.908091 0.000000 72195.827841 72359.735933 :RTO004: 4 163.930945 0.000000 72195.827157 72359.758102 :RTO005: 5 163.908633 0.000000 72195.827949 72359.736581 :RTO006: 6 163.933005 0.000000 72195.827594 72359.760599 :RTO007: 7 15.100001 0.000000 304.081909 319.181910 :RTO008: 8 15.101085 0.000000 304.081777 319.182862 :RTO009: 9 15.099996 0.000000 304.081917 319.181913 :RTO010: 10 15.101062 0.000000 304.081789 319.182851 :RTO011: 11 14.906544 0.000000 304.063052 318.969596 :RTO012: 12 14.906793 0.000000 304.063091 318.969885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3419461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2644351 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2644452 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041996 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038579 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042143 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039330 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815341 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814470 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815352 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814383 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115574 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116285 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01159 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3458639 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2625481 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2625642 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041810 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040038 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041415 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038436 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815807 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815412 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815770 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815464 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115105 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114928 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014464 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015388 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000221 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001040 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000674 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000889 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000595 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000858 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000558 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000986 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000457 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001483 :DIS : CHARGE DISTANCE ( 0.0015388 for atom 2 spin 1) 0.0002825 :BIG check (qbig,qrms,qtot) 0.513D-03 0.403D-03 0.283D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.294875427985831E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89809 DISTAN 0.312D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.779D-02 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.205D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Bounds 0.427D-01 0.200D+00 0.435D+00 0.427D-01 :DIRM : MEMORY 8/8 RESCALE 2.054 RED 1.508 PRED 0.330 NEXT 0.230 :INFO : DMIXM and Projections 0.427D-01 0.230D+00 :DIRP : |BROYD|= 0.706D-03 |PRATT|= 0.365D-03 ANGLE= 123.2 DEGREES :DIRB : |BROYD|= 0.136D-02 |PRATT|= 0.918D-03 ANGLE= 130.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3474435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2624292 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2624489 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041746 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039862 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041314 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038094 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815743 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815266 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815592 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815290 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115010 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.59190913 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.105 0.000 0.000 -5.105 partial forces :FOR002: 2.ATOM 4.890 0.000 0.000 4.890 partial forces :FOR003: 3.ATOM 4.668 0.000 0.000 -4.668 partial forces :FOR004: 4.ATOM 4.837 0.000 0.000 -4.837 partial forces :FOR005: 5.ATOM 4.670 0.000 0.000 -4.670 partial forces :FOR006: 6.ATOM 4.850 0.000 0.000 -4.850 partial forces :FOR007: 7.ATOM 90.216 0.000 0.000 90.216 partial forces :FOR008: 8.ATOM 89.378 0.000 0.000 89.378 partial forces :FOR009: 9.ATOM 90.240 0.000 0.000 90.240 partial forces :FOR010: 10.ATOM 89.414 0.000 0.000 89.414 partial forces :FOR011: 11.ATOM 79.027 -55.878 55.881 0.412 partial forces :FOR012: 12.ATOM 79.026 -55.881 55.877 -0.381 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.105 partial forces :FCA002: 2.ATOM 0.000 0.000 4.890 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.668 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.837 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.670 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.850 partial forces :FCA007: 7.ATOM 0.000 0.000 90.216 partial forces :FCA008: 8.ATOM 0.000 0.000 89.378 partial forces :FCA009: 9.ATOM 0.000 0.000 90.240 partial forces :FCA010: 10.ATOM 0.000 0.000 89.414 partial forces :FCA011: 11.ATOM -55.878 55.881 0.412 partial forces :FCA012: 12.ATOM -55.881 55.877 -0.381 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.104563224 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.890045538 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.668207658 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.837419344 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.670262662 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.849629918 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.215685854 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.378075090 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.239580247 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.413861705 partial forces :FGL011: 11.ATOM -55.877727778 55.881161474 0.411957950 partial forces :FGL012: 12.ATOM -55.881300950 55.876607521 -0.380719800 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84054E-01 :EFG001: EFG = -0.52472 *10**21 V / m**2 V20 TOT/SRF= -0.45442 -0.09859 V22 TOT/SRF= 0.00343 0.00003 V22M TOT/SRF= -0.00296 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26580 -0.00296 0.00000 0.26689 0.00000 0.00000 -0.00296 0.25893 0.00000 0.00000 0.25783 0.00000 0.00000 0.00000 -0.52472 0.00000 0.00000 -0.52472 MAIN DIRECTIONS OF THE EFG 1.0000 0.3712 0.0000 -0.3712 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 20.4 :ETA001: ASYMM. ETA = 0.01727 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84048E-01 :EFG002: EFG = -0.52417 *10**21 V / m**2 V20 TOT/SRF= -0.45394 -0.09859 V22 TOT/SRF= 0.00460 0.00002 V22M TOT/SRF= 0.00203 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26669 0.00203 0.00000 0.26712 0.00000 0.00000 0.00203 0.25748 0.00000 0.00000 0.25705 0.00000 0.00000 0.00000 -0.52417 0.00000 0.00000 -0.52417 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2108 0.0000 0.2108 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 11.9 :ETA002: ASYMM. ETA = 0.01920 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25195E+00 :EFG003: EFG = 6.42171 *10**21 V / m**2 V20 TOT/SRF= -5.39675 -0.03091 V22 TOT/SRF= -0.00923 -0.00007 V22M TOT/SRF= -3.30588 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10659 -3.30588 0.00000 -0.19008 0.00000 0.00000 -3.30588 3.12505 0.00000 0.00000 6.42171 0.00000 0.00000 0.00000 -6.23163 0.00000 0.00000 -6.23163 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9972 0.0000 0.9972 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94080 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25168E+00 :EFG004: EFG = 6.38254 *10**21 V / m**2 V20 TOT/SRF= -5.37683 -0.03093 V22 TOT/SRF= 0.00446 0.00007 V22M TOT/SRF= -3.27822 -0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10878 -3.27822 0.00000 6.38254 0.00000 0.00000 -3.27822 3.09986 0.00000 0.00000 -0.17391 0.00000 0.00000 0.00000 -6.20863 0.00000 0.00000 -6.20863 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 = 0.94550 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25191E+00 :EFG005: EFG = 6.42242 *10**21 V / m**2 V20 TOT/SRF= -5.39824 -0.03093 V22 TOT/SRF= -0.00802 -0.00007 V22M TOT/SRF= 3.30574 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10865 3.30574 0.00000 -0.18907 0.00000 0.00000 3.30574 3.12470 0.00000 0.00000 6.42242 0.00000 0.00000 0.00000 -6.23335 0.00000 0.00000 -6.23335 MAIN DIRECTIONS OF THE EFG 1.0000 0.9976 0.0000 -0.9976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94112 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25158E+00 :EFG006: EFG = 6.38197 *10**21 V / m**2 V20 TOT/SRF= -5.37764 -0.03094 V22 TOT/SRF= 0.00665 0.00008 V22M TOT/SRF= 3.27718 0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11143 3.27718 0.00000 6.38197 0.00000 0.00000 3.27718 3.09813 0.00000 0.00000 -0.17241 0.00000 0.00000 0.00000 -6.20956 0.00000 0.00000 -6.20956 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9980 0.0000 0.9980 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94597 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69545E+00 :EFG007: EFG = 8.05974 *10**21 V / m**2 V20 TOT/SRF= 6.97994 0.56494 V22 TOT/SRF= 0.00775 -0.00003 V22M TOT/SRF= -0.04977 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02212 -0.04977 0.00000 -3.97950 0.00000 0.00000 -0.04977 -4.03762 0.00000 0.00000 -4.08024 0.00000 0.00000 0.00000 8.05974 0.00000 0.00000 8.05974 MAIN DIRECTIONS OF THE EFG 1.0000 0.8563 0.0000 -0.8563 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.6 :ETA007: ASYMM. ETA = 0.01250 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69524E+00 :EFG008: EFG = 8.01040 *10**21 V / m**2 V20 TOT/SRF= 6.93721 0.56451 V22 TOT/SRF= -0.00317 0.00009 V22M TOT/SRF= -0.07866 -0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00837 -0.07866 0.00000 -4.08392 0.00000 0.00000 -0.07866 -4.00203 0.00000 0.00000 -3.92648 0.00000 0.00000 0.00000 8.01040 0.00000 0.00000 8.01040 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9605 0.0000 0.9605 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.8 :ETA008: ASYMM. ETA = 0.01966 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69541E+00 :EFG009: EFG = 8.05713 *10**21 V / m**2 V20 TOT/SRF= 6.97768 0.56489 V22 TOT/SRF= 0.00742 -0.00005 V22M TOT/SRF= 0.07896 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02115 0.07896 0.00000 -3.94925 0.00000 0.00000 0.07896 -4.03598 0.00000 0.00000 -4.10788 0.00000 0.00000 0.00000 8.05713 0.00000 0.00000 8.05713 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9105 0.0000 0.9105 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.3 :ETA009: ASYMM. ETA = 0.01969 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69519E+00 :EFG010: EFG = 8.00780 *10**21 V / m**2 V20 TOT/SRF= 6.93496 0.56448 V22 TOT/SRF= -0.00159 0.00013 V22M TOT/SRF= 0.05181 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00549 0.05181 0.00000 -4.05573 0.00000 0.00000 0.05181 -4.00231 0.00000 0.00000 -3.95207 0.00000 0.00000 0.00000 8.00780 0.00000 0.00000 8.00780 MAIN DIRECTIONS OF THE EFG 1.0000 0.9698 0.0000 -0.9698 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.1 :ETA010: ASYMM. ETA = 0.01295 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54907E+00 :EFG011: EFG = 12.85337 *10**21 V / m**2 V20 TOT/SRF= -5.99066 -0.55161 V22 TOT/SRF= 0.00032 -0.00000 V22M TOT/SRF= 9.39459 0.95614 V21 TOT/SRF= 0.05711 0.00068 V21M TOT/SRF= -0.11339 -0.00155 3.45903 9.39459 0.05711 12.85337 0.00000 0.00000 9.39459 3.45839 -0.11339 0.00000 -5.92129 0.00000 0.05711 -0.11339 -6.91742 0.00000 0.00000 -6.93209 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0841 1.0000 -0.9995 0.0870 -0.0028 0.1711 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07864 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54905E+00 :EFG012: EFG = 12.85366 *10**21 V / m**2 V20 TOT/SRF= -5.99148 -0.55161 V22 TOT/SRF= 0.00036 -0.00000 V22M TOT/SRF= 9.39442 0.95613 V21 TOT/SRF= -0.05909 -0.00070 V21M TOT/SRF= 0.11100 0.00153 3.45954 9.39442 -0.05909 12.85366 0.00000 0.00000 9.39442 3.45882 0.11100 0.00000 -6.93293 0.00000 -0.05909 0.11100 -6.91836 0.00000 0.00000 -5.92074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 1.0000 1.0000 -0.0866 -0.9996 0.0026 1.0000 -0.1704 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07875 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 23.260264834 0.000000000 0.000000000 -23.260264834 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.984370721 0.000000000 0.000000000 22.984370721 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.656643256 0.000000000 0.000000000 56.656643256 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.139474395 0.000000000 0.000000000 66.139474395 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.743789482 0.000000000 0.000000000 56.743789482 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.185851812 0.000000000 0.000000000 66.185851812 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.450288149 0.000000000 0.000000000 364.450288149 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.799869203 0.000000000 0.000000000 362.799869203 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.428109207 0.000000000 0.000000000 364.428109207 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.786237942 0.000000000 0.000000000 362.786237942 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.879230116 -209.920191795 209.924857976 1.531128568 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.879958806 -209.927053637 209.918802495 -1.561554197 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230745E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230745E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230767E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230767E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506065E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506065E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502787E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502787E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505966E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505966E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502729E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502729E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465982E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465982E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490268E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490268E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466864E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466864E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491563E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491563E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347005E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347005E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346978E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346978E-02 :DEN : DENSITY INTEGRAL = -154649.60890348 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65279 0.65279 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05624 -1.05621 :VZERO:v0,v0c,v0x 0.18813 0.65279 -0.46466 v5,v5c,v5x 0.18813 0.65279 -0.46466 :VZERY:v0,v0c,v0x -1.99240 -1.05624 -0.93616 v5,v5c,v5x -1.99237 -1.05621 -0.93616 :VZERX:v0,v0c,v0x -0.09589 0.50964 -0.60553 v5,v5c,v5x -0.09589 0.50964 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 144 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 162 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 144 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6559 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0003: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 170 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 173 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 207 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 199 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 202 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2723577 -6.2723559 -6.2723543 -6.2723541 -6.2720471 :EIG00006: -6.2720470 -6.2720463 -6.2720463 -3.6592115 -3.6592044 :EIG00011: -3.6592010 -3.6591979 -3.6591953 -3.6591939 -3.6591887 :EIG00016: -3.6591748 -3.6591024 -3.6590913 -3.6590856 -3.6590843 :EIG00021: -3.6590800 -3.6590719 -3.6590691 -3.6590667 -3.6574961 :EIG00026: -3.6574595 -3.6574508 -3.6574283 -3.6573635 -3.6573568 :EIG00031: -3.6573514 -3.6573295 -3.6514735 -3.6514696 -3.6514582 :EIG00036: -3.6514478 -3.6513689 -3.6513599 -3.6513495 -3.6513420 :EIG00041: -3.6505560 -3.6505438 -3.6505335 -3.6505315 -3.6505284 :EIG00046: -3.6505237 -3.6505226 -3.6505140 -3.6504544 -3.6504385 :EIG00051: -3.6504295 -3.6504274 -3.6504222 -3.6504191 -3.6504166 :EIG00056: -3.6504104 -3.6413087 -3.6413030 -3.6413016 -3.6412978 :EIG00061: -3.6412071 -3.6412035 -3.6412002 -3.6411958 -3.1014168 :EIG00066: -3.1014114 -3.1013902 -3.1013875 -3.1013777 -3.1013726 :EIG00071: -3.1013709 -3.1013687 -3.0999787 -3.0999695 -3.0999551 :EIG00076: -3.0999531 -3.0999522 -3.0999453 -3.0999344 -3.0999208 :EIG00081: -3.0900143 -3.0899952 -3.0899909 -3.0899878 -3.0899264 :EIG00086: -3.0899261 -3.0899128 -3.0899127 -1.9094541 -1.9091547 :EIG00091: -1.9086359 -1.9081745 -1.9052987 -1.9048521 -1.9044341 :EIG00096: -1.9043544 -1.9042745 -1.9042567 -1.9041423 -1.9039183 :EIG00101: -1.9031654 -1.9031625 -1.9031589 -1.9031580 -0.8798658 :EIG00106: -0.8790181 -0.8778355 -0.8770140 -0.8159091 -0.8159073 :EIG00111: -0.8158193 -0.8158163 -0.7858066 -0.7857751 -0.7857454 :EIG00116: -0.7856612 -0.7846402 -0.7846244 -0.7845349 -0.7845315 :EIG00121: -0.7255215 -0.7240023 -0.7192820 -0.7192702 -0.7191290 :EIG00126: -0.7178559 -0.7178549 -0.7109133 -0.7015906 -0.6987387 :EIG00131: -0.6987374 -0.6972069 -0.6972060 -0.6971874 -0.6955411 :EIG00136: -0.6949746 -0.6135176 -0.6135163 -0.6107625 -0.6107488 :EIG00141: -0.6058966 -0.6058719 -0.6002792 -0.6002662 -0.5956154 :EIG00146: -0.5955955 -0.5936627 -0.5936122 -0.5914727 -0.5914049 :EIG00151: -0.5899736 -0.5899147 -0.5873363 -0.5873025 -0.5852121 :EIG00156: -0.5850938 -0.5817244 -0.5813337 -0.5810330 -0.5790882 :EIG00161: -0.5756179 -0.5741030 -0.5716590 -0.5707502 -0.5706836 :EIG00166: -0.5703625 -0.5698386 -0.5688075 -0.5686868 -0.5680438 :EIG00171: -0.5678005 -0.5655295 -0.5649317 -0.5635346 -0.5634449 :EIG00176: -0.5621969 -0.5620584 -0.5617799 -0.5617528 -0.5610499 :EIG00181: -0.5489206 -0.5435516 -0.5433247 -0.5420743 -0.0298985 :EIG00186: -0.0298933 -0.0298707 -0.0298685 -0.0247382 -0.0247355 :EIG00191: -0.0247101 -0.0246967 0.0718983 0.0718999 0.0734181 :EIG00196: 0.0734324 0.1553973 0.1554100 0.1564102 0.1564582 :EIG00201: 0.1583931 0.1584331 0.1594193 0.1594270 0.1844857 :EIG00206: 0.1847193 0.1866591 0.1889936 0.1926938 0.1926951 :EIG00211: 0.1962061 0.1962069 0.2040920 0.2043089 0.2049466 :EIG00216: 0.2056856 0.2083435 0.2087006 0.2092749 0.2097131 :EIG00221: 0.2447930 0.2538513 0.2640942 0.2683616 0.2892770 :EIG00226: 0.2894472 0.2897840 0.2899486 0.2905167 0.2908740 :EIG00231: 0.2915138 0.2929745 0.3314013 0.3319147 0.3356710 :EIG00236: 0.3372730 0.3497276 0.3504218 0.3514599 0.3523524 :EIG00241: 0.3586752 0.3587060 0.3616762 0.3617820 0.3617941 :EIG00246: 0.3631510 0.3638072 0.3645370 0.3654684 0.3666201 :EIG00251: 0.3753263 0.3823930 0.3827485 0.3829247 0.3838308 :EIG00256: 0.3843076 0.3904825 0.3944145 0.3957131 0.3965761 :EIG00261: 0.3982937 0.3991524 0.4003453 0.4010921 0.4019249 :EIG00266: 0.4033570 0.4136373 0.4166059 0.4171086 0.4195644 :EIG00271: 0.4216532 0.4220018 0.4229925 0.4232422 0.4258729 :EIG00276: 0.4259367 0.4259998 0.4262384 0.4300045 0.4306928 :EIG00281: 0.4375712 0.4376114 0.4448245 0.4448444 0.5122507 :EIG00286: 0.5123260 0.5193970 0.5195545 0.5287882 0.5290807 :EIG00291: 0.5344778 0.5347261 0.5451727 0.5451754 0.5456887 :EIG00296: 0.5457196 0.6129443 0.6130045 0.6131755 0.6138795 :EIG00301: 0.6151192 0.6160106 0.6162807 0.6165176 0.6868208 :EIG00306: 0.6868288 0.6877317 0.6877578 0.7260510 0.7312760 :EIG00311: 0.7341340 0.7342814 0.7960925 0.8047778 0.8081052 :EIG00316: 0.8182322 0.8195643 0.8290577 0.8373015 0.8377374 :EIG00321: 0.8397038 0.8399979 0.8428570 0.8564103 0.8762736 :EIG00326: 0.8763113 0.8928312 0.8929037 0.9195318 0.9196344 :EIG00331: 0.9197201 0.9364600 0.9431632 0.9437329 0.9458621 :EIG00336: 0.9563816 0.9648562 0.9691057 0.9873556 0.9996992 :EIG00341: 0.9997782 0.9998490 1.0000960 1.0022218 1.0113857 :EIG00346: 1.0241625 1.0256214 1.0258417 1.0267056 1.0276170 :EIG00351: 1.0387429 1.0412556 1.0425152 1.0442383 1.0495039 :EIG00356: 1.0528787 1.0537452 1.0540013 1.0556885 1.0571148 :EIG00361: 1.0573220 1.0573646 1.0574340 1.0586787 1.0639156 :EIG00366: 1.0724699 1.0780905 1.0804094 1.0915167 1.0916074 :EIG00371: 1.1145685 1.1150664 1.1248709 1.1338719 1.1438471 :EIG00376: 1.1499106 1.1626413 1.1635949 1.1812001 1.1841932 :EIG00381: 1.1860477 1.1861044 1.1888753 1.1908819 1.1958919 :EIG00386: 1.1961127 1.2008675 1.2015192 1.2041301 1.2095387 :EIG00391: 1.2105477 1.2122797 1.2133152 1.2178674 1.2199545 :EIG00396: 1.2202429 1.2284457 1.2287075 1.2287850 1.2334119 :EIG00401: 1.2336343 1.2342345 1.2363830 1.2369557 1.2402217 :EIG00406: 1.2482044 1.2504690 1.2534566 1.2843191 1.2844644 :EIG00411: 1.3133099 1.3198571 1.3202697 1.3251770 1.3279401 :EIG00416: 1.3281006 1.3316054 1.3369417 1.3646265 1.3670587 :EIG00421: 1.3710651 1.3760586 1.3788150 1.3792682 1.3793624 :EIG00426: 1.4056010 1.4064919 1.4292953 1.4650694 1.4653147 :EIG00431: 1.4765288 1.4767826 1.4773282 1.4774252 1.4884200 :EIG00436: 1.4894475 1.4985944 1.5119756 1.5142002 1.5230246 :EIG00441: 1.5233564 1.5310914 1.5418132 1.5422855 1.5438578 :EIG00446: 1.5458368 1.5466870 1.5628250 1.5775869 1.5835177 :EIG00451: 1.5911855 1.5942529 1.6023416 1.6027757 1.6041565 :EIG00456: 1.6045953 1.6086826 1.6145024 1.6148507 1.6181859 :EIG00461: 1.6230858 1.6244712 1.6256910 1.6257980 1.6407053 :EIG00466: 1.6431139 1.6598994 1.6638424 1.6741201 1.6862332 :EIG00471: 1.6960421 1.6984157 1.7068097 1.7163254 1.7210141 :EIG00476: 1.7215935 1.7223600 1.7298323 1.7306771 1.7513016 :EIG00481: 1.7598035 1.7643031 1.7700484 1.8000839 1.8145357 :EIG00486: 1.8177755 1.8356574 1.8357488 1.8420277 1.8422463 :EIG00491: 1.8622822 1.8624723 1.8734269 1.8755111 1.8895921 :EIG00496: 1.9007697 1.9008129 1.9106308 1.9152881 1.9204443 :EIG00501: 1.9365953 1.9471974 1.9521794 1.9554652 1.9579583 :EIG00506: 1.9602963 1.9622860 1.9670328 1.9751707 1.9768758 :EIG00511: 1.9769741 2.0042484 2.0173875 2.0231636 2.0246658 :EIG00516: 2.0284430 2.0358813 2.0368529 2.0369389 2.0473896 :EIG00521: 2.0562700 2.0567787 2.0573330 2.0644146 2.0669713 :EIG00526: 2.0696598 2.0722563 2.0725005 2.0787191 2.0805407 :EIG00531: 2.0815275 2.0828848 2.0861104 2.0863649 2.0874156 :EIG00536: 2.0899060 2.0968853 2.0970796 2.1091158 2.1144410 :EIG00541: 2.1200175 2.1288652 2.1349870 2.1373876 2.1386980 :EIG00546: 2.1393031 2.1412262 2.1451289 2.1463594 2.1516319 :EIG00551: 2.1529020 2.1536531 2.1567174 2.1594178 2.1616888 :EIG00556: 2.1621034 2.1634978 2.1689387 2.1693630 2.1698510 :EIG00561: 2.1715748 2.1746620 2.1816419 2.1833879 2.1934935 :EIG00566: 2.1984132 2.1984574 2.2169644 2.2197836 2.2215123 :EIG00571: 2.2308928 2.2412823 2.2483028 2.2494223 2.2892364 :EIG00576: 2.2934034 2.2986146 2.3011549 2.3028580 2.3079269 :EIG00581: 2.3123574 2.3141762 2.3165215 2.3199132 2.3238700 :EIG00586: 2.3263727 2.3443482 2.3469098 2.3550176 2.3583359 :EIG00591: 2.3590650 2.3599460 2.3633153 2.3635351 2.3643420 :EIG00596: 2.3726210 2.3759909 2.3764082 2.3798386 2.3881539 :EIG00601: 2.3907082 2.3953390 2.4037101 2.4049834 2.4084977 :EIG00606: 2.4089736 2.4095028 2.4109497 2.4114920 2.4195129 :EIG00611: 2.4262107 2.4264961 2.4359884 2.4365031 2.4398687 :EIG00616: 2.4401287 2.4420642 2.4424594 2.4484188 2.4507788 :EIG00621: 2.4528759 2.4571200 2.4607239 2.4618373 2.4647847 :EIG00626: 2.4662190 2.4693425 2.4700313 2.4863685 2.4915678 :EIG00631: 2.4936563 2.4950569 2.4980440 2.5009790 2.5184185 :EIG00636: 2.5229367 2.5264749 2.5272562 2.5304710 2.5336282 :EIG00641: 2.5360290 2.5430201 2.5447589 2.5454791 2.5499354 :EIG00646: 2.5526514 2.5588470 2.5594964 2.5613058 2.5631256 :EIG00651: 2.5679290 2.5697155 2.5802370 2.5836336 2.5864162 :EIG00656: 2.5910270 2.6052257 2.6056096 2.6061709 2.6141251 :EIG00661: 2.6186123 2.6249723 2.6378105 2.6386591 2.6473973 :EIG00666: 2.6544466 2.6557057 2.6564879 2.6586391 2.6628296 :EIG00671: 2.6746155 2.6751865 2.6752412 2.6825059 2.6854054 :EIG00676: 2.6870102 2.6875822 2.6889682 2.7176798 2.7228911 :EIG00681: 2.7252716 2.7257551 2.7315833 2.7345106 2.7356406 :EIG00686: 2.7510030 2.7553639 2.7572286 2.7595395 2.7627398 :EIG00691: 2.7661994 2.7663157 2.7665493 2.7671569 2.7686987 :EIG00696: 2.7721853 2.7774438 2.7777960 2.7914444 2.7950948 :EIG00701: 2.7968104 2.8020069 2.8071810 2.8104198 2.8157676 :EIG00706: 2.8168243 2.8196220 2.8301570 2.8309376 2.8313322 :EIG00711: 2.8339680 2.8374171 2.8401916 2.8419913 2.8434893 :EIG00716: 2.8442304 2.8481918 2.8489215 2.8503065 2.8575224 :EIG00721: 2.8604011 2.8618032 2.8703955 2.8789305 2.8874882 :EIG00726: 2.8953632 2.8986316 2.8998626 2.9091486 2.9096078 :EIG00731: 2.9170229 2.9173461 2.9178063 2.9202595 2.9244900 :EIG00736: 2.9247391 2.9279250 2.9350383 2.9439129 2.9506817 :EIG00741: 2.9519917 2.9531802 2.9535080 2.9593106 2.9643426 :EIG00746: 2.9724815 2.9772679 2.9793545 2.9903009 2.9951641 :EIG00751: 3.0067753 3.0223682 3.0272108 3.0285036 3.0307163 :EIG00756: 3.0342860 3.0356052 3.0375166 3.0451175 3.0481806 :EIG00761: 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3.4110675 3.4123929 3.4145942 :EIG00846: 3.4206509 3.4318041 3.4337391 3.4355503 3.4355697 :EIG00851: 3.4454767 3.4479122 3.4494686 3.4506944 3.4563231 :EIG00856: 3.4586793 3.4588255 3.4643868 3.4668161 3.4694479 :EIG00861: 3.4719471 3.4769558 3.4807156 3.4890302 3.4955969 :EIG00866: 3.4977310 3.5012560 3.5021928 3.5031615 3.5068959 :EIG00871: 3.5083703 3.5083791 3.5135968 3.5155644 3.5207130 :EIG00876: 3.5229825 3.5234673 3.5241622 3.5260992 3.5408255 :EIG00881: 3.5473389 3.5498398 3.5523387 3.5584549 3.5587904 :EIG00886: 3.5622829 3.5663832 3.5678138 3.5760019 3.5764918 :EIG00891: 3.5783063 3.5816198 3.5865141 3.5929572 3.5934339 :EIG00896: 3.6017997 3.6024663 3.6033610 3.6070132 3.6099952 :EIG00901: 3.6100634 3.6132488 3.6136775 3.6140356 3.6205175 :EIG00906: 3.6214424 3.6247399 3.6251418 3.6270177 3.6313900 :EIG00911: 3.6350486 3.6395584 3.6439582 3.6474387 3.6511908 :EIG00916: 3.6532594 3.6590565 3.6626151 3.6688630 3.6695522 :EIG00921: 3.6907465 3.6937240 3.6986348 3.7055121 3.7087820 :EIG00926: 3.7106065 3.7130775 3.7140136 3.7168995 3.7176769 :EIG00931: 3.7235155 3.7266542 3.7326693 3.7343137 3.7433185 :EIG00936: 3.7514494 3.7517925 3.7543405 3.7611384 3.7612120 :EIG00941: 3.7632836 3.7661056 3.7670906 3.7698479 3.7760305 :EIG00946: 3.7779381 3.7797243 3.7809371 3.7884451 3.7905672 :EIG00951: 3.7970562 3.7981059 3.8015972 3.8043352 3.8064206 :EIG00956: 3.8065332 3.8073207 3.8199915 3.8203331 3.8205207 :EIG00961: 3.8232321 3.8238391 3.8278227 3.8304113 3.8415591 :EIG00966: 3.8421022 3.8433685 3.8484073 3.8505922 3.8543238 :EIG00971: 3.8559611 3.8575215 3.8624339 3.8631538 3.8694737 :EIG00976: 3.8707006 3.8737663 3.8741115 3.8784565 3.8798306 :EIG00981: 3.8839942 3.8863516 3.8897857 3.8927710 3.8932351 :EIG00986: 3.8976838 3.9059458 3.9119449 3.9137162 3.9157771 :EIG00991: 3.9162456 3.9173696 3.9200065 3.9209880 3.9232418 :EIG00996: 3.9233411 3.9346574 3.9364786 3.9400328 3.9400457 :EIG01001: 3.9401674 3.9473316 3.9501613 3.9544545 3.9572517 :EIG01006: 3.9640906 3.9665764 3.9675068 3.9732353 3.9742516 :EIG01011: 3.9765123 3.9785613 3.9811201 3.9815400 3.9824708 :EIG01016: 3.9924892 3.9944025 3.9982694 3.9992364 4.0174805 :EIG01021: 4.0187107 4.0192236 4.0219683 4.0236162 4.0264833 :EIG01026: 4.0293015 4.0339816 4.0363235 4.0458549 4.0500827 :EIG01031: 4.0511585 4.0521376 4.0579367 4.0624425 4.0631608 :EIG01036: 4.0675247 4.0743529 4.0748653 4.0821752 4.0843940 :EIG01041: 4.0863953 4.0875461 4.0878742 4.0911897 4.0946281 :EIG01046: 4.1040645 4.1075404 4.1097504 4.1106222 4.1106478 :EIG01051: 4.1177845 4.1254511 4.1288281 4.1346025 4.1443163 :EIG01056: 4.1462161 4.1493750 4.1547907 4.1594168 4.1656254 :EIG01061: 4.1704617 4.1746765 4.1802942 4.1821025 4.1839882 :EIG01066: 4.1900174 4.1920570 4.1954300 4.1978454 4.1986075 :EIG01071: 4.2051435 4.2095486 4.2141947 4.2159843 4.2200925 :EIG01076: 4.2207297 4.2212604 4.2380022 4.2496423 4.2499760 :EIG01081: 4.2590242 4.2646846 4.2660498 4.2702700 4.2728658 :EIG01086: 4.2765230 4.2771097 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4.8542155 4.8602842 4.8742706 4.8765981 4.8846893 :EIG01256: 4.8880281 4.8893931 4.8906838 4.8930231 4.8935303 :EIG01261: 4.8979985 4.8987275 4.8995375 4.9010575 4.9096874 :EIG01266: 4.9136669 4.9173432 4.9182392 4.9201542 4.9220941 :EIG01271: 4.9226970 4.9253118 4.9279665 4.9311852 4.9318209 :EIG01276: 4.9324008 4.9345397 4.9396093 4.9490040 4.9491131 :EIG01281: 4.9515099 4.9544071 4.9546584 4.9603615 4.9610240 :EIG01286: 4.9686177 4.9730663 4.9747824 4.9748959 4.9793098 :EIG01291: 4.9829213 4.9849375 4.9921132 4.9931529 4.9962092 :EIG01296: 4.9972834 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2723577 -6.2723577 -6.2723559 -6.2723559 -6.2723543 -6.2723543 -6.2723541 -6.2723541 -6.2720471 -6.2720471 -6.2720470 -6.2720470 -6.2720463 -6.2720463 -6.2720463 -6.2720463 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0.9995900 0.9996943 0.9996943 0.9997686 0.9997686 0.9999930 0.9999930 1.0022209 1.0022209 1.0113872 1.0113872 1.0242067 1.0242067 1.0288320 1.0288320 1.0290621 1.0290621 1.0299321 1.0299321 1.0309733 1.0309733 1.0387790 1.0387790 1.0411999 1.0411999 1.0423653 1.0423653 1.0440436 1.0440436 1.0495694 1.0495694 1.0525660 1.0525660 1.0539440 1.0539440 1.0548619 1.0548619 1.0556604 1.0556604 1.0572136 1.0572136 1.0575041 1.0575041 1.0576271 1.0576271 1.0577495 1.0577495 1.0589314 1.0589314 1.0641894 1.0641894 1.0727875 1.0727875 1.0782485 1.0782485 1.0808198 1.0808198 1.0915135 1.0915135 1.0917036 1.0917036 1.1144827 1.1144827 1.1150488 1.1150488 1.1248751 1.1248751 1.1338818 1.1338818 1.1438316 1.1438316 1.1498413 1.1498413 1.1616763 1.1616763 1.1643400 1.1643400 1.1809240 1.1809240 1.1848295 1.1848295 1.1854931 1.1854931 1.1862751 1.1862751 1.1888147 1.1888147 1.1913759 1.1913759 1.1959065 1.1959065 1.1961667 1.1961667 1.2008976 1.2008976 1.2017197 1.2017197 1.2042383 1.2042383 1.2095355 1.2095355 1.2105756 1.2105756 1.2122652 1.2122652 1.2133108 1.2133108 1.2179195 1.2179195 1.2197969 1.2197969 1.2203757 1.2203757 1.2284628 1.2284628 1.2285275 1.2285275 1.2287578 1.2287578 1.2329770 1.2329770 1.2336728 1.2336728 1.2345892 1.2345892 1.2363941 1.2363941 1.2370955 1.2370955 1.2402381 1.2402381 1.2484118 1.2484118 1.2504028 1.2504028 1.2536812 1.2536812 1.2840670 1.2840670 1.2844549 1.2844549 1.3132869 1.3132869 1.3198756 1.3198756 1.3201705 1.3201705 1.3251953 1.3251953 1.3274338 1.3274338 1.3283363 1.3283363 1.3316159 1.3316159 1.3369945 1.3369945 1.3645632 1.3645632 1.3669620 1.3669620 1.3710688 1.3710688 1.3759738 1.3759738 1.3788425 1.3788425 1.3791212 1.3791212 1.3793932 1.3793932 1.4054636 1.4054636 1.4063711 1.4063711 1.4292812 1.4292812 1.4638843 1.4638843 1.4641191 1.4641191 1.4764906 1.4764906 1.4767533 1.4767533 1.4773891 1.4773891 1.4774971 1.4774971 1.4868947 1.4868947 1.4886390 1.4886390 1.4982400 1.4982400 ******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.264001 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9824 5.056014.0457 1.0352 1.0352 1.0326 0.6821 1.2628 0.7047 1.2888 1.2890 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 -6.1712 5.8344 -3.0943 0.3163 -0.2730 14.0007 -3.6509 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: 0.1469 0.2328 0.1480 0.2548 4.7396 0.4284 0.0450 0.2839 QXX QXY QYY QZZ UP TO R :VZZ001: 0.03300 -0.00323 0.02522 -0.05822 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.264028 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.056014.0457 1.0352 1.0352 1.0326 0.6821 1.2628 0.7047 1.2888 1.2889 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 -6.1712 5.8344 -3.0943 0.3163 -0.2730 14.0007 -3.6510 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1469 0.2336 0.1480 0.2548 4.7396 0.4285 0.0450 0.2833 QXX QXY QYY QZZ UP TO R :VZZ002: 0.03323 0.00203 0.02299 -0.05622 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504309 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9132 -1.8999 5.2154 -0.5878 0.0111 -0.3850 0.0016 -0.5126 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 0.3147 0.1654 0.3133 0.1496 0.3095 0.0124 0.3099 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09669 -3.28467 3.11543 -6.21212 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.503989 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3807 0.1603 0.0140 1.7681 1.7679 1.7307 0.0456 0.0360 0.0194 0.0319 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: 1.9132 -1.9002 5.2159 -0.5880 0.0115 -0.3717 0.0017 -0.5069 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 0.3140 0.1648 0.3137 0.1487 0.3109 0.0124 0.3104 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09811 -3.25736 3.08905 -6.18716 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504391 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.9000 5.2154 -0.5879 0.0111 -0.3854 0.0016 -0.5123 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 0.3144 0.1654 0.3131 0.1496 0.3095 0.0124 0.3098 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09900 3.28450 3.11469 -6.21369 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504106 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9132 -1.9004 5.2160 -0.5882 0.0115 -0.3713 0.0017 -0.5079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0329 0.3143 0.1648 0.3136 0.1488 0.3110 0.0124 0.3102 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10044 3.25631 3.08773 -6.18817 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481482 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6389 -0.6876 0.1019 -0.2004 0.0029 -1.1392 0.0007 -1.5089 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: 0.0339 0.2487 3.6889 0.2920 0.0109 0.3774 0.0025 0.3876 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67767 -0.04981 -3.69509 7.37276 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481433 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3122 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6390 -0.6877 0.1094 -0.1881 0.0029 -1.1386 0.0007 -1.5069 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: 0.0338 0.2561 3.6812 0.2913 0.0108 0.3775 0.0025 0.3875 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66590 -0.07805 -3.65798 7.32388 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481556 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6390 -0.6876 0.1015 -0.2010 0.0029 -1.1392 0.0007 -1.5089 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: 0.0339 0.2501 3.6893 0.2917 0.0109 0.3775 0.0025 0.3876 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67674 0.07827 -3.69338 7.37012 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481443 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7907 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6390 -0.6878 0.1093 -0.1882 0.0029 -1.1388 0.0007 -1.5071 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: 0.0338 0.2562 3.6813 0.2913 0.0109 0.3773 0.0025 0.3873 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66274 0.05179 -3.65812 7.32086 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611538 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8956 0.0362 0.0092 1.2999 1.2999 1.3864 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6319 -0.7970 0.2359 -0.1564 0.0071 -1.4627 0.0018 -2.1813 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: 0.0352 0.2814 3.6597 0.2987 0.0291 0.4418 0.0075 0.4067 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10407 8.35166 3.10336 -6.20743 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611602 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6672 3.8957 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6319 -0.7970 0.2359 -0.1564 0.0071 -1.4629 0.0018 -2.1814 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: 0.0352 0.2809 3.6598 0.2987 0.0291 0.4418 0.0075 0.4068 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10445 8.35141 3.10377 -6.20823 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.007819 :SUM : SUM OF EIGENVALUES = -751.218861796 :XSUM : SUM OF EIGENVALUES = -751.735086663 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3436541067 Phidc= 94.0480826543 Eimp-TrlogGimp= -43.1416549888 Tr(Sigma*G)/2-Phidc= -50.7044285476 = 17.5637943234 sum_i Sigma_oo(i)*n(i)/2= 43.5847620808 *n/2= 44.2852863338 :EORB -29.813656701 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 18.271116247 0.000000000 0.000000000 18.271116247 :1S 001: 1S -5586.623560263 Ry :2S 001: 2S -975.815383838 Ry :2PP001: 2P* -934.595803441 Ry :2P 001: 2P -814.951170961 Ry :3S 001: 3S -227.535128572 Ry :3PP001: 3P* -209.097433503 Ry :3P 001: 3P -182.898024621 Ry :3DD001: 3D* -152.169743728 Ry :3D 001: 3D -146.509037884 Ry :4S 001: 4S -47.830710099 Ry :4PP001: 4P* -40.054517063 Ry :4P 001: 4P -33.858046317 Ry :4DD001: 4D* -21.126526956 Ry :4D 001: 4D -19.976376699 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 18.040344874 0.000000000 0.000000000 -18.040344874 :1S 002: 1S -5586.623716866 Ry :2S 002: 2S -975.815548410 Ry :2PP002: 2P* -934.595966130 Ry :2P 002: 2P -814.951334845 Ry :3S 002: 3S -227.535298079 Ry :3PP002: 3P* -209.097603279 Ry :3P 002: 3P -182.898193162 Ry :3DD002: 3D* -152.169913634 Ry :3D 002: 3D -146.509207652 Ry :4S 002: 4S -47.830829518 Ry :4PP002: 4P* -40.054635375 Ry :4P 002: 4P -33.858155865 Ry :4DD002: 4D* -21.126633975 Ry :4D 002: 4D -19.976480981 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.346241188 0.000000000 0.000000000 -61.346241188 :1S 003: 1S -1169.797835752 Ry :2S 003: 2S -157.408556878 Ry :2PP003: 2P* -143.146797115 Ry :2P 003: 2P -138.118789182 Ry :3S 003: 3S -23.407576990 Ry :3PP003: 3P* -18.228798638 Ry :3P 003: 3P -17.458041321 Ry :3DD003: 3D* -8.371198672 Ry :3D 003: 3D -8.236706826 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 70.995792644 0.000000000 0.000000000 -70.995792644 :1S 004: 1S -1169.798092165 Ry :2S 004: 2S -157.408827531 Ry :2PP004: 2P* -143.147066741 Ry :2P 004: 2P -138.119059026 Ry :3S 004: 3S -23.407843653 Ry :3PP004: 3P* -18.229065560 Ry :3P 004: 3P -17.458308262 Ry :3DD004: 3D* -8.371467202 Ry :3D 004: 3D -8.236975367 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.410143494 0.000000000 0.000000000 -61.410143494 :1S 005: 1S -1169.797905452 Ry :2S 005: 2S -157.408624514 Ry :2PP005: 2P* -143.146864991 Ry :2P 005: 2P -138.118857016 Ry :3S 005: 3S -23.407644169 Ry :3PP005: 3P* -18.228865787 Ry :3P 005: 3P -17.458108432 Ry :3DD005: 3D* -8.371265549 Ry :3D 005: 3D -8.236773688 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.027685220 0.000000000 0.000000000 -71.027685220 :1S 006: 1S -1169.798307467 Ry :2S 006: 2S -157.409034866 Ry :2PP006: 2P* -143.147275144 Ry :2P 006: 2P -138.119267247 Ry :3S 006: 3S -23.408046019 Ry :3PP006: 3P* -18.229267867 Ry :3P 006: 3P -17.458510366 Ry :3DD006: 3D* -8.371668688 Ry :3D 006: 3D -8.237176771 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.239155934 0.000000000 0.000000000 -274.239155934 :1S 007: 1S -36.558645310 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.433644675 0.000000000 0.000000000 -273.433644675 :1S 008: 1S -36.558829979 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.201897961 0.000000000 0.000000000 -274.201897961 :1S 009: 1S -36.558719979 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.390840871 0.000000000 0.000000000 -273.390840871 :1S 010: 1S -36.558880040 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.828915215 154.025082489 -154.027420211 -1.124318049 :1S 011: 1S -36.613562727 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.826824807 154.026681565 -154.022569480 1.164071432 :1S 012: 1S -36.613594724 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.104148 0.000000 5496468.672060 5504170.776208 :RTO002: 2 7702.127234 0.000000 5496468.716451 5504170.843686 :RTO003: 3 163.907929 0.000000 72195.827873 72359.735802 :RTO004: 4 163.930920 0.000000 72195.827362 72359.758282 :RTO005: 5 163.908668 0.000000 72195.827966 72359.736634 :RTO006: 6 163.933408 0.000000 72195.827823 72359.761231 :RTO007: 7 15.099882 0.000000 304.081906 319.181789 :RTO008: 8 15.101068 0.000000 304.081782 319.182850 :RTO009: 9 15.100174 0.000000 304.081928 319.182102 :RTO010: 10 15.100970 0.000000 304.081797 319.182767 :RTO011: 11 14.906686 0.000000 304.063058 318.969744 :RTO012: 12 14.906894 0.000000 304.063100 318.969994 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3401021 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2639878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2640140 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041133 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5037936 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041951 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039100 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814821 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814325 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815562 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814434 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115380 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116025 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00494 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3474435 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2624292 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2624489 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041746 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039862 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041314 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038094 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815743 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815266 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815592 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815290 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115010 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013407 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000427 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001351 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000601 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0001065 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000911 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000868 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000797 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000732 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000370 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001412 :DIS : CHARGE DISTANCE ( 0.0013407 for atom 2 spin 1) 0.0002563 :BIG check (qbig,qrms,qtot) 0.447D-03 0.348D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.993604059679495E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89992 DISTAN 0.243D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.647D-02 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.209D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Bounds 0.520D-01 0.200D+00 0.357D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 2.091 RED 0.822 PRED 0.230 NEXT 0.280 :INFO : DMIXM and Projections 0.520D-01 0.280D+00 :DIRP : |BROYD|= 0.253D-03 |PRATT|= 0.352D-03 ANGLE= 149.3 DEGREES :DIRB : |BROYD|= 0.485D-03 |PRATT|= 0.921D-03 ANGLE= 122.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3477374 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2624151 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2624331 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041520 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039803 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041402 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038164 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815745 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815261 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815618 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815274 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114911 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114783 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.59021880 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.989 0.000 0.000 -4.989 partial forces :FOR002: 2.ATOM 4.944 0.000 0.000 4.944 partial forces :FOR003: 3.ATOM 4.690 0.000 0.000 -4.690 partial forces :FOR004: 4.ATOM 4.856 0.000 0.000 -4.856 partial forces :FOR005: 5.ATOM 4.666 0.000 0.000 -4.666 partial forces :FOR006: 6.ATOM 4.842 0.000 0.000 -4.842 partial forces :FOR007: 7.ATOM 90.211 0.000 0.000 90.211 partial forces :FOR008: 8.ATOM 89.366 0.000 0.000 89.366 partial forces :FOR009: 9.ATOM 90.226 0.000 0.000 90.226 partial forces :FOR010: 10.ATOM 89.395 0.000 0.000 89.395 partial forces :FOR011: 11.ATOM 79.050 -55.895 55.897 0.407 partial forces :FOR012: 12.ATOM 79.053 -55.900 55.896 -0.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.989 partial forces :FCA002: 2.ATOM 0.000 0.000 4.944 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.690 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.856 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.666 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.842 partial forces :FCA007: 7.ATOM 0.000 0.000 90.211 partial forces :FCA008: 8.ATOM 0.000 0.000 89.366 partial forces :FCA009: 9.ATOM 0.000 0.000 90.226 partial forces :FCA010: 10.ATOM 0.000 0.000 89.395 partial forces :FCA011: 11.ATOM -55.895 55.897 0.407 partial forces :FCA012: 12.ATOM -55.900 55.896 -0.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.989148587 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.944025847 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.689597932 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.856318249 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.666354012 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.841833408 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.211132215 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.366224528 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.226211246 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.395397071 partial forces :FGL011: 11.ATOM -55.895109306 55.897437765 0.406810519 partial forces :FGL012: 12.ATOM -55.900372072 55.896233015 -0.397482765 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84065E-01 :EFG001: EFG = -0.53532 *10**21 V / m**2 V20 TOT/SRF= -0.46360 -0.09863 V22 TOT/SRF= 0.00343 0.00003 V22M TOT/SRF= -0.00295 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27109 -0.00295 0.00000 0.27218 0.00000 0.00000 -0.00295 0.26423 0.00000 0.00000 0.26313 0.00000 0.00000 0.00000 -0.53532 0.00000 0.00000 -0.53532 MAIN DIRECTIONS OF THE EFG 1.0000 0.3711 0.0000 -0.3711 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 20.4 :ETA001: ASYMM. ETA = 0.01691 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84059E-01 :EFG002: EFG = -0.53469 *10**21 V / m**2 V20 TOT/SRF= -0.46306 -0.09863 V22 TOT/SRF= 0.00467 0.00002 V22M TOT/SRF= 0.00198 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27201 0.00198 0.00000 0.27241 0.00000 0.00000 0.00198 0.26268 0.00000 0.00000 0.26228 0.00000 0.00000 0.00000 -0.53469 0.00000 0.00000 -0.53469 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2030 0.0000 0.2030 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 11.5 :ETA002: ASYMM. ETA = 0.01895 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25193E+00 :EFG003: EFG = 6.42169 *10**21 V / m**2 V20 TOT/SRF= -5.39646 -0.03091 V22 TOT/SRF= -0.00930 -0.00007 V22M TOT/SRF= -3.30603 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10635 -3.30603 0.00000 -0.19040 0.00000 0.00000 -3.30603 3.12494 0.00000 0.00000 6.42169 0.00000 0.00000 0.00000 -6.23129 0.00000 0.00000 -6.23129 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9972 0.0000 0.9972 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94070 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25167E+00 :EFG004: EFG = 6.38242 *10**21 V / m**2 V20 TOT/SRF= -5.37664 -0.03093 V22 TOT/SRF= 0.00453 0.00007 V22M TOT/SRF= -3.27821 -0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10874 -3.27821 0.00000 6.38242 0.00000 0.00000 -3.27821 3.09967 0.00000 0.00000 -0.17401 0.00000 0.00000 0.00000 -6.20841 0.00000 0.00000 -6.20841 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 = 0.94547 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25193E+00 :EFG005: EFG = 6.42234 *10**21 V / m**2 V20 TOT/SRF= -5.39785 -0.03092 V22 TOT/SRF= -0.00807 -0.00007 V22M TOT/SRF= 3.30587 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10838 3.30587 0.00000 -0.18943 0.00000 0.00000 3.30587 3.12452 0.00000 0.00000 6.42234 0.00000 0.00000 0.00000 -6.23290 0.00000 0.00000 -6.23290 MAIN DIRECTIONS OF THE EFG 1.0000 0.9976 0.0000 -0.9976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94101 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25160E+00 :EFG006: EFG = 6.38184 *10**21 V / m**2 V20 TOT/SRF= -5.37741 -0.03093 V22 TOT/SRF= 0.00670 0.00008 V22M TOT/SRF= 3.27718 0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11135 3.27718 0.00000 6.38184 0.00000 0.00000 3.27718 3.09795 0.00000 0.00000 -0.17254 0.00000 0.00000 0.00000 -6.20930 0.00000 0.00000 -6.20930 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9980 0.0000 0.9980 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94593 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69545E+00 :EFG007: EFG = 8.06039 *10**21 V / m**2 V20 TOT/SRF= 6.98050 0.56495 V22 TOT/SRF= 0.00787 -0.00003 V22M TOT/SRF= -0.04980 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02233 -0.04980 0.00000 -3.97978 0.00000 0.00000 -0.04980 -4.03806 0.00000 0.00000 -4.08061 0.00000 0.00000 0.00000 8.06039 0.00000 0.00000 8.06039 MAIN DIRECTIONS OF THE EFG 1.0000 0.8544 0.0000 -0.8544 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.5 :ETA007: ASYMM. ETA = 0.01251 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69524E+00 :EFG008: EFG = 8.01115 *10**21 V / m**2 V20 TOT/SRF= 6.93786 0.56451 V22 TOT/SRF= -0.00328 0.00008 V22M TOT/SRF= -0.07873 -0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00885 -0.07873 0.00000 -4.08437 0.00000 0.00000 -0.07873 -4.00230 0.00000 0.00000 -3.92678 0.00000 0.00000 0.00000 8.01115 0.00000 0.00000 8.01115 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9592 0.0000 0.9592 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.8 :ETA008: ASYMM. ETA = 0.01967 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69543E+00 :EFG009: EFG = 8.05790 *10**21 V / m**2 V20 TOT/SRF= 6.97835 0.56490 V22 TOT/SRF= 0.00755 -0.00005 V22M TOT/SRF= 0.07902 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02140 0.07902 0.00000 -3.94957 0.00000 0.00000 0.07902 -4.03650 0.00000 0.00000 -4.10833 0.00000 0.00000 0.00000 8.05790 0.00000 0.00000 8.05790 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9090 0.0000 0.9090 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.3 :ETA009: ASYMM. ETA = 0.01970 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69521E+00 :EFG010: EFG = 8.00867 *10**21 V / m**2 V20 TOT/SRF= 6.93571 0.56449 V22 TOT/SRF= -0.00171 0.00013 V22M TOT/SRF= 0.05182 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00605 0.05182 0.00000 -4.05618 0.00000 0.00000 0.05182 -4.00262 0.00000 0.00000 -3.95249 0.00000 0.00000 0.00000 8.00867 0.00000 0.00000 8.00867 MAIN DIRECTIONS OF THE EFG 1.0000 0.9675 0.0000 -0.9675 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.1 :ETA010: ASYMM. ETA = 0.01295 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54906E+00 :EFG011: EFG = 12.85384 *10**21 V / m**2 V20 TOT/SRF= -5.99150 -0.55163 V22 TOT/SRF= 0.00032 -0.00000 V22M TOT/SRF= 9.39456 0.95615 V21 TOT/SRF= 0.05711 0.00068 V21M TOT/SRF= -0.11385 -0.00155 3.45952 9.39456 0.05711 12.85384 0.00000 0.00000 9.39456 3.45888 -0.11385 0.00000 -5.92072 0.00000 0.05711 -0.11385 -6.91839 0.00000 0.00000 -6.93312 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0842 1.0000 -0.9995 0.0871 -0.0029 0.1713 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07876 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54904E+00 :EFG012: EFG = 12.85410 *10**21 V / m**2 V20 TOT/SRF= -5.99230 -0.55163 V22 TOT/SRF= 0.00036 -0.00000 V22M TOT/SRF= 9.39437 0.95614 V21 TOT/SRF= -0.05908 -0.00070 V21M TOT/SRF= 0.11145 0.00153 3.46002 9.39437 -0.05908 12.85410 0.00000 0.00000 9.39437 3.45930 0.11145 0.00000 -5.92016 0.00000 -0.05908 0.11145 -6.91932 0.00000 0.00000 -6.93394 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0840 1.0000 -0.9996 -0.0867 0.0026 -0.1706 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07887 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 23.294903304 0.000000000 0.000000000 -23.294903304 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.513844785 0.000000000 0.000000000 22.513844785 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.729457511 0.000000000 0.000000000 56.729457511 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.209210343 0.000000000 0.000000000 66.209210343 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.657671582 0.000000000 0.000000000 56.657671582 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.133645477 0.000000000 0.000000000 66.133645477 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.455631502 0.000000000 0.000000000 364.455631502 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.819730608 0.000000000 0.000000000 362.819730608 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.472414395 0.000000000 0.000000000 364.472414395 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.829304433 0.000000000 0.000000000 362.829304433 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.839687513 -209.892051319 209.896630781 1.590994171 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.829753447 -209.891565194 209.883293513 -1.560927882 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230716E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230716E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230736E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230736E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506001E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506001E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502728E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502728E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505929E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505929E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502676E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502676E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465953E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465953E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490188E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490188E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466774E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466774E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491425E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491425E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347034E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347034E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347011E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347011E-02 :DEN : DENSITY INTEGRAL = -154649.60211054 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65278 0.65278 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05624 -1.05621 :VZERO:v0,v0c,v0x 0.18812 0.65278 -0.46466 v5,v5c,v5x 0.18812 0.65278 -0.46466 :VZERY:v0,v0c,v0x -1.99241 -1.05624 -0.93616 v5,v5c,v5x -1.99237 -1.05621 -0.93616 :VZERX:v0,v0c,v0x -0.09589 0.50964 -0.60553 v5,v5c,v5x -0.09589 0.50964 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 159 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 150 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3087 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 156 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 147 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6559 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 141 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 151 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 175 LOCAL ORBITAL :E1_0003: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0005: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 172 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 166 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 199 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 199 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 205 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2723711 -6.2723693 -6.2723676 -6.2723674 -6.2720608 :EIG00006: -6.2720608 -6.2720601 -6.2720600 -3.6592164 -3.6592103 :EIG00011: -3.6592072 -3.6592042 -3.6592009 -3.6591998 -3.6591930 :EIG00016: -3.6591797 -3.6591252 -3.6591151 -3.6591082 -3.6591068 :EIG00021: -3.6591022 -3.6590949 -3.6590910 -3.6590887 -3.6574991 :EIG00026: -3.6574600 -3.6574509 -3.6574283 -3.6573811 -3.6573769 :EIG00031: -3.6573719 -3.6573501 -3.6514757 -3.6514733 -3.6514597 :EIG00036: -3.6514501 -3.6513903 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-0.0247505 :EIG00191: -0.0247254 -0.0247120 0.0718861 0.0718877 0.0734056 :EIG00196: 0.0734199 0.1553910 0.1554037 0.1564038 0.1564518 :EIG00201: 0.1583866 0.1584266 0.1594127 0.1594203 0.1844893 :EIG00206: 0.1847227 0.1866623 0.1889967 0.1926975 0.1926988 :EIG00211: 0.1962094 0.1962102 0.2040793 0.2042960 0.2049336 :EIG00216: 0.2056729 0.2083308 0.2086878 0.2092620 0.2097001 :EIG00221: 0.2447890 0.2538475 0.2640901 0.2683570 0.2892757 :EIG00226: 0.2894450 0.2897819 0.2899473 0.2905145 0.2908727 :EIG00231: 0.2915126 0.2929718 0.3313959 0.3319094 0.3356636 :EIG00236: 0.3372656 0.3497157 0.3504098 0.3514476 0.3523394 :EIG00241: 0.3586812 0.3587117 0.3616692 0.3617862 0.3617972 :EIG00246: 0.3631440 0.3638091 0.3645294 0.3654609 0.3666157 :EIG00251: 0.3753166 0.3823825 0.3827438 0.3829238 0.3838282 :EIG00256: 0.3843031 0.3904737 0.3944167 0.3957153 0.3965786 :EIG00261: 0.3982975 0.3991506 0.4003417 0.4010909 0.4019195 :EIG00266: 0.4033503 0.4136376 0.4166125 0.4171143 0.4195686 :EIG00271: 0.4216577 0.4220047 0.4229949 0.4232457 0.4258778 :EIG00276: 0.4259419 0.4260055 0.4262445 0.4300108 0.4306997 :EIG00281: 0.4375759 0.4376161 0.4448285 0.4448486 0.5122525 :EIG00286: 0.5123280 0.5193988 0.5195564 0.5287900 0.5290826 :EIG00291: 0.5344796 0.5347279 0.5451559 0.5451586 0.5456719 :EIG00296: 0.5457029 0.6129364 0.6129967 0.6131675 0.6138716 :EIG00301: 0.6151117 0.6160029 0.6162733 0.6165101 0.6868061 :EIG00306: 0.6868141 0.6877169 0.6877430 0.7260475 0.7312715 :EIG00311: 0.7341285 0.7342754 0.7960981 0.8047832 0.8081078 :EIG00316: 0.8182360 0.8195692 0.8290602 0.8373000 0.8377423 :EIG00321: 0.8397022 0.8399963 0.8428578 0.8564159 0.8762775 :EIG00326: 0.8763152 0.8928353 0.8929079 0.9195359 0.9196390 :EIG00331: 0.9197246 0.9364638 0.9431686 0.9437382 0.9458644 :EIG00336: 0.9563850 0.9648586 0.9691087 0.9873578 0.9997032 :EIG00341: 0.9997822 0.9998530 1.0001000 1.0022212 1.0113865 :EIG00346: 1.0241604 1.0256065 1.0258267 1.0266905 1.0276010 :EIG00351: 1.0387447 1.0412576 1.0425183 1.0442409 1.0495044 :EIG00356: 1.0528829 1.0537489 1.0540044 1.0556898 1.0571182 :EIG00361: 1.0573255 1.0573680 1.0574373 1.0586832 1.0639197 :EIG00366: 1.0724734 1.0780881 1.0804126 1.0915172 1.0916076 :EIG00371: 1.1145692 1.1150667 1.1248748 1.1338756 1.1438505 :EIG00376: 1.1499140 1.1626428 1.1635962 1.1812025 1.1841951 :EIG00381: 1.1860602 1.1860949 1.1888771 1.1908838 1.1958934 :EIG00386: 1.1961141 1.2008689 1.2015204 1.2041343 1.2095427 :EIG00391: 1.2105515 1.2122834 1.2133190 1.2178700 1.2199584 :EIG00396: 1.2202465 1.2284486 1.2287111 1.2287886 1.2334153 :EIG00401: 1.2336376 1.2342367 1.2363857 1.2369574 1.2402241 :EIG00406: 1.2482063 1.2504711 1.2534588 1.2843216 1.2844667 :EIG00411: 1.3133075 1.3198592 1.3202718 1.3251792 1.3279421 :EIG00416: 1.3281030 1.3316030 1.3369438 1.3646288 1.3670611 :EIG00421: 1.3710633 1.3760612 1.3788167 1.3792709 1.3793642 :EIG00426: 1.4056039 1.4064948 1.4292945 1.4650733 1.4653187 :EIG00431: 1.4765207 1.4767744 1.4773198 1.4774168 1.4884240 :EIG00436: 1.4894510 1.4985924 1.5119795 1.5142041 1.5230286 :EIG00441: 1.5233604 1.5310896 1.5418110 1.5422867 1.5438559 :EIG00446: 1.5458378 1.5466892 1.5628249 1.5775879 1.5835195 :EIG00451: 1.5911870 1.5942545 1.6023385 1.6027744 1.6041544 :EIG00456: 1.6045921 1.6086789 1.6144988 1.6148477 1.6181830 :EIG00461: 1.6230828 1.6244685 1.6256891 1.6257959 1.6407045 :EIG00466: 1.6431133 1.6598983 1.6638411 1.6741213 1.6862337 :EIG00471: 1.6960414 1.6984155 1.7068105 1.7163272 1.7210146 :EIG00476: 1.7215944 1.7223614 1.7298331 1.7306795 1.7513031 :EIG00481: 1.7598054 1.7643038 1.7700501 1.8000845 1.8145374 :EIG00486: 1.8177771 1.8356580 1.8357495 1.8420286 1.8422473 :EIG00491: 1.8622836 1.8624737 1.8734288 1.8755127 1.8895920 :EIG00496: 1.9007718 1.9008150 1.9106321 1.9152889 1.9204450 :EIG00501: 1.9365963 1.9471990 1.9521810 1.9554662 1.9579594 :EIG00506: 1.9602973 1.9622866 1.9670338 1.9751727 1.9768778 :EIG00511: 1.9769765 2.0042504 2.0173897 2.0231651 2.0246673 :EIG00516: 2.0284444 2.0358830 2.0368539 2.0369421 2.0473932 :EIG00521: 2.0562729 2.0567811 2.0573360 2.0644179 2.0669748 :EIG00526: 2.0696642 2.0722599 2.0725023 2.0787233 2.0805442 :EIG00531: 2.0815313 2.0828891 2.0861123 2.0863674 2.0874189 :EIG00536: 2.0899077 2.0968875 2.0970838 2.1091185 2.1144442 :EIG00541: 2.1200171 2.1288648 2.1349872 2.1373900 2.1387008 :EIG00546: 2.1393057 2.1412282 2.1451315 2.1463595 2.1516330 :EIG00551: 2.1529055 2.1536520 2.1567211 2.1594193 2.1616857 :EIG00556: 2.1621073 2.1635001 2.1689394 2.1693632 2.1698550 :EIG00561: 2.1715765 2.1746618 2.1816425 2.1833887 2.1934960 :EIG00566: 2.1984141 2.1984577 2.2169665 2.2197850 2.2215137 :EIG00571: 2.2308937 2.2412849 2.2483060 2.2494255 2.2892410 :EIG00576: 2.2934060 2.2986172 2.3011569 2.3028607 2.3079292 :EIG00581: 2.3123596 2.3141788 2.3165237 2.3199155 2.3238724 :EIG00586: 2.3263756 2.3443509 2.3469119 2.3550191 2.3583380 :EIG00591: 2.3590682 2.3599485 2.3633170 2.3635386 2.3643434 :EIG00596: 2.3726242 2.3759927 2.3764110 2.3798416 2.3881572 :EIG00601: 2.3907106 2.3953399 2.4037130 2.4049861 2.4084998 :EIG00606: 2.4089776 2.4095051 2.4109518 2.4114962 2.4195150 :EIG00611: 2.4262125 2.4264996 2.4359912 2.4365055 2.4398708 :EIG00616: 2.4401321 2.4420657 2.4424614 2.4484215 2.4507804 :EIG00621: 2.4528777 2.4571209 2.4607250 2.4618392 2.4647864 :EIG00626: 2.4662221 2.4693440 2.4700347 2.4863709 2.4915707 :EIG00631: 2.4936583 2.4950582 2.4980453 2.5009802 2.5184194 :EIG00636: 2.5229390 2.5264742 2.5272570 2.5304730 2.5336308 :EIG00641: 2.5360304 2.5430219 2.5447615 2.5454817 2.5499373 :EIG00646: 2.5526526 2.5588488 2.5594974 2.5613075 2.5631280 :EIG00651: 2.5679315 2.5697167 2.5802396 2.5836355 2.5864179 :EIG00656: 2.5910291 2.6052282 2.6056119 2.6061723 2.6141274 :EIG00661: 2.6186151 2.6249702 2.6378119 2.6386612 2.6473957 :EIG00666: 2.6544478 2.6557071 2.6564872 2.6586392 2.6628322 :EIG00671: 2.6746164 2.6751863 2.6752419 2.6825072 2.6854059 :EIG00676: 2.6870114 2.6875846 2.6889705 2.7176793 2.7228916 :EIG00681: 2.7252725 2.7257553 2.7315825 2.7345093 2.7356417 :EIG00686: 2.7510052 2.7553647 2.7572297 2.7595423 2.7627458 :EIG00691: 2.7662028 2.7663145 2.7665531 2.7671584 2.7686975 :EIG00696: 2.7721831 2.7774442 2.7777963 2.7914433 2.7950927 :EIG00701: 2.7968117 2.8020052 2.8071800 2.8104194 2.8157658 :EIG00706: 2.8168216 2.8196206 2.8301574 2.8309375 2.8313315 :EIG00711: 2.8339685 2.8374172 2.8401908 2.8419916 2.8434890 :EIG00716: 2.8442312 2.8481933 2.8489179 2.8503062 2.8575194 :EIG00721: 2.8604020 2.8618026 2.8703966 2.8789310 2.8874910 :EIG00726: 2.8953620 2.8986307 2.8998641 2.9091486 2.9096079 :EIG00731: 2.9170161 2.9173408 2.9178055 2.9202580 2.9244903 :EIG00736: 2.9247398 2.9279225 2.9350395 2.9439130 2.9506811 :EIG00741: 2.9519940 2.9531804 2.9535078 2.9593102 2.9643407 :EIG00746: 2.9724819 2.9772678 2.9793562 2.9902973 2.9951612 :EIG00751: 3.0067754 3.0223645 3.0272136 3.0285001 3.0307089 :EIG00756: 3.0342859 3.0356087 3.0375191 3.0451144 3.0481785 :EIG00761: 3.0499805 3.0524584 3.0558382 3.0583057 3.0626620 :EIG00766: 3.0711396 3.0720901 3.0816127 3.0826389 3.0856422 :EIG00771: 3.0921813 3.0940244 3.0980773 3.1059787 3.1083182 :EIG00776: 3.1160330 3.1169628 3.1185057 3.1225412 3.1242250 :EIG00781: 3.1252715 3.1321340 3.1329309 3.1413800 3.1447839 :EIG00786: 3.1476881 3.1493987 3.1504258 3.1568546 3.1628355 :EIG00791: 3.1640066 3.1666615 3.1677797 3.1717160 3.1723126 :EIG00796: 3.1738809 3.1760748 3.1824925 3.1855913 3.1868053 :EIG00801: 3.1895046 3.1939913 3.1951097 3.2038612 3.2055463 :EIG00806: 3.2056488 3.2193676 3.2239336 3.2262964 3.2288342 :EIG00811: 3.2307826 3.2376498 3.2434170 3.2443561 3.2456097 :EIG00816: 3.2516598 3.2528788 3.2571649 3.2589079 3.2761359 :EIG00821: 3.2783106 3.2839951 3.2913099 3.2951250 3.2983045 :EIG00826: 3.3054320 3.3128798 3.3171272 3.3300421 3.3569352 :EIG00831: 3.3658899 3.3716673 3.3738918 3.3787745 3.3799131 :EIG00836: 3.3841265 3.3875493 3.3878968 3.3882485 3.3974550 :EIG00841: 3.4016094 3.4025255 3.4110648 3.4123891 3.4145926 :EIG00846: 3.4206509 3.4318041 3.4337395 3.4355491 3.4355707 :EIG00851: 3.4454734 3.4479142 3.4494682 3.4506949 3.4563225 :EIG00856: 3.4586814 3.4588254 3.4643873 3.4668153 3.4694486 :EIG00861: 3.4719472 3.4769573 3.4807174 3.4890310 3.4955996 :EIG00866: 3.4977320 3.5012569 3.5021932 3.5031633 3.5068978 :EIG00871: 3.5083718 3.5083806 3.5135989 3.5155657 3.5207149 :EIG00876: 3.5229833 3.5234684 3.5241653 3.5260997 3.5408280 :EIG00881: 3.5473411 3.5498407 3.5523405 3.5584574 3.5587912 :EIG00886: 3.5622839 3.5663834 3.5678157 3.5760039 3.5764921 :EIG00891: 3.5783072 3.5816212 3.5865148 3.5929581 3.5934362 :EIG00896: 3.6018001 3.6024660 3.6033611 3.6070130 3.6099962 :EIG00901: 3.6100635 3.6132496 3.6136783 3.6140357 3.6205191 :EIG00906: 3.6214444 3.6247405 3.6251415 3.6270205 3.6313924 :EIG00911: 3.6350513 3.6395594 3.6439590 3.6474407 3.6511931 :EIG00916: 3.6532620 3.6590574 3.6626177 3.6688657 3.6695547 :EIG00921: 3.6907477 3.6937253 3.6986331 3.7055142 3.7087805 :EIG00926: 3.7106070 3.7130802 3.7140123 3.7169020 3.7176800 :EIG00931: 3.7235166 3.7266558 3.7326727 3.7343154 3.7433209 :EIG00936: 3.7514535 3.7517944 3.7543437 3.7611403 3.7612142 :EIG00941: 3.7632857 3.7661073 3.7670930 3.7698525 3.7760327 :EIG00946: 3.7779400 3.7797268 3.7809395 3.7884490 3.7905698 :EIG00951: 3.7970586 3.7981077 3.8015995 3.8043367 3.8064233 :EIG00956: 3.8065356 3.8073224 3.8199942 3.8203358 3.8205235 :EIG00961: 3.8232347 3.8238410 3.8278256 3.8304150 3.8415636 :EIG00966: 3.8421045 3.8433724 3.8484092 3.8505965 3.8543276 :EIG00971: 3.8559623 3.8575246 3.8624360 3.8631564 3.8694765 :EIG00976: 3.8707034 3.8737674 3.8741140 3.8784573 3.8798322 :EIG00981: 3.8839961 3.8863531 3.8897877 3.8927733 3.8932384 :EIG00986: 3.8976863 3.9059466 3.9119462 3.9137190 3.9157773 :EIG00991: 3.9162478 3.9173715 3.9200078 3.9209898 3.9232445 :EIG00996: 3.9233430 3.9346592 3.9364806 3.9400351 3.9400479 :EIG01001: 3.9401684 3.9473319 3.9501635 3.9544554 3.9572540 :EIG01006: 3.9640930 3.9665791 3.9675085 3.9732369 3.9742533 :EIG01011: 3.9765145 3.9785626 3.9811234 3.9815407 3.9824716 :EIG01016: 3.9924917 3.9944047 3.9982708 3.9992391 4.0174828 :EIG01021: 4.0187131 4.0192248 4.0219680 4.0236168 4.0264863 :EIG01026: 4.0293019 4.0339831 4.0363261 4.0458549 4.0500830 :EIG01031: 4.0511606 4.0521405 4.0579377 4.0624432 4.0631632 :EIG01036: 4.0675260 4.0743547 4.0748671 4.0821771 4.0843950 :EIG01041: 4.0863974 4.0875464 4.0878768 4.0911906 4.0946289 :EIG01046: 4.1040647 4.1075412 4.1097524 4.1106215 4.1106491 :EIG01051: 4.1177825 4.1254520 4.1288273 4.1346037 4.1443141 :EIG01056: 4.1462161 4.1493763 4.1547917 4.1594142 4.1656236 :EIG01061: 4.1704633 4.1746767 4.1802951 4.1821020 4.1839890 :EIG01066: 4.1900174 4.1920571 4.1954312 4.1978468 4.1986070 :EIG01071: 4.2051435 4.2095480 4.2141958 4.2159861 4.2200913 :EIG01076: 4.2207305 4.2212623 4.2380033 4.2496435 4.2499770 :EIG01081: 4.2590254 4.2646850 4.2660506 4.2702698 4.2728668 :EIG01086: 4.2765235 4.2771099 4.2809002 4.2855115 4.2885217 :EIG01091: 4.2906081 4.2944985 4.2982247 4.2985115 4.3021075 :EIG01096: 4.3033856 4.3051658 4.3202023 4.3251615 4.3302439 :EIG01101: 4.3304180 4.3354422 4.3404763 4.3425217 4.3454009 :EIG01106: 4.3460141 4.3521830 4.3627036 4.3663862 4.3667735 :EIG01111: 4.3681080 4.3718939 4.3758143 4.3812202 4.3829738 :EIG01116: 4.3896694 4.3974303 4.3974416 4.4002704 4.4018870 :EIG01121: 4.4040654 4.4056951 4.4085393 4.4160477 4.4207155 :EIG01126: 4.4253409 4.4270211 4.4276306 4.4287567 4.4302317 :EIG01131: 4.4345383 4.4352529 4.4412951 4.4435532 4.4451004 :EIG01136: 4.4506131 4.4509902 4.4510272 4.4530895 4.4609714 :EIG01141: 4.4631123 4.4647736 4.4654293 4.4668586 4.4714184 :EIG01146: 4.4723544 4.4741442 4.4795397 4.4885634 4.4929784 :EIG01151: 4.4948190 4.4960332 4.5011886 4.5018343 4.5058269 :EIG01156: 4.5063411 4.5150067 4.5162961 4.5195984 4.5213610 :EIG01161: 4.5225304 4.5389847 4.5394291 4.5408471 4.5445062 :EIG01166: 4.5479381 4.5531540 4.5583847 4.5598434 4.5607131 :EIG01171: 4.5643293 4.5686778 4.5734119 4.5811572 4.5828478 :EIG01176: 4.5843805 4.5885142 4.5887830 4.5907094 4.5939047 :EIG01181: 4.5992798 4.6035903 4.6047598 4.6086689 4.6087244 :EIG01186: 4.6141019 4.6144602 4.6220261 4.6249617 4.6262162 :EIG01191: 4.6268090 4.6326615 4.6346418 4.6348662 4.6357094 :EIG01196: 4.6376938 4.6470739 4.6475187 4.6492221 4.6502789 :EIG01201: 4.6533493 4.6613617 4.6672459 4.6690008 4.6776305 :EIG01206: 4.6780197 4.6785256 4.6848088 4.6905390 4.6913376 :EIG01211: 4.6920753 4.7037256 4.7094819 4.7144018 4.7201693 :EIG01216: 4.7210935 4.7244513 4.7265199 4.7286796 4.7323860 :EIG01221: 4.7363753 4.7377324 4.7410069 4.7436038 4.7443488 :EIG01226: 4.7484003 4.7577013 4.7604847 4.7624883 4.7634711 :EIG01231: 4.7721150 4.7721297 4.7751723 4.7787985 4.7789659 :EIG01236: 4.7856890 4.7865078 4.7875859 4.7975738 4.7992286 :EIG01241: 4.8088604 4.8128679 4.8152728 4.8169300 4.8355102 :EIG01246: 4.8380243 4.8389865 4.8458475 4.8464631 4.8513115 :EIG01251: 4.8542160 4.8602851 4.8742707 4.8766005 4.8846908 :EIG01256: 4.8880278 4.8893941 4.8906857 4.8930242 4.8935316 :EIG01261: 4.8979991 4.8987292 4.8995379 4.9010601 4.9096879 :EIG01266: 4.9136694 4.9173445 4.9182412 4.9201564 4.9220950 :EIG01271: 4.9227002 4.9253126 4.9279702 4.9311874 4.9318230 :EIG01276: 4.9324003 4.9345395 4.9396120 4.9490072 4.9491157 :EIG01281: 4.9515129 4.9544078 4.9546597 4.9603638 4.9610278 :EIG01286: 4.9686192 4.9730669 4.9747850 4.9748966 4.9793119 :EIG01291: 4.9829223 4.9849400 4.9921143 4.9931551 4.9962097 :EIG01296: 4.9972840 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2723711 -6.2723711 -6.2723693 -6.2723693 -6.2723676 -6.2723676 -6.2723674 -6.2723674 -6.2720608 -6.2720608 -6.2720608 -6.2720608 -6.2720601 -6.2720601 -6.2720601 -6.2720601 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.264164 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9824 5.056114.0457 1.0352 1.0352 1.0326 0.6821 1.2633 0.7048 1.2885 1.2887 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: 2.0255 -6.1665 5.8369 -3.0930 0.2867 -0.3006 14.0011 -3.6508 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 0.2029 0.1454 0.2395 4.7694 0.4441 0.0446 0.2741 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00772 -0.00316 -0.01510 0.02282 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.264178 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.056114.0457 1.0352 1.0352 1.0326 0.6821 1.2634 0.7048 1.2885 1.2887 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: 2.0255 -6.1665 5.8369 -3.0930 0.2877 -0.2995 14.0011 -3.6509 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 0.2027 0.1454 0.2396 4.7684 0.4441 0.0446 0.2737 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00716 0.00183 -0.01722 0.02438 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504334 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.8999 5.2139 -0.5880 0.0112 -0.3820 0.0017 -0.5005 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 0.3208 0.1669 0.3213 0.1495 0.3078 0.0123 0.3059 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09662 -3.28448 3.11516 -6.21177 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504095 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9001 5.2142 -0.5882 0.0115 -0.3718 0.0017 -0.4981 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 0.3213 0.1666 0.3206 0.1487 0.3075 0.0124 0.3060 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09783 -3.25720 3.08898 -6.18681 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504336 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8999 5.2139 -0.5880 0.0112 -0.3829 0.0017 -0.5004 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 0.3208 0.1669 0.3213 0.1496 0.3078 0.0123 0.3059 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09864 3.28431 3.11428 -6.21292 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504087 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9133 -1.9003 5.2142 -0.5884 0.0115 -0.3716 0.0017 -0.4998 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 0.3211 0.1666 0.3208 0.1488 0.3076 0.0124 0.3056 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10002 3.25619 3.08739 -6.18741 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481465 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1250 -0.1666 0.0027 -1.1905 0.0007 -1.6026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0329 0.2380 3.6657 0.2863 0.0110 0.4071 0.0026 0.4195 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67773 -0.04985 -3.69533 7.37306 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481417 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3122 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1271 -0.1642 0.0027 -1.1921 0.0007 -1.5964 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: 0.0329 0.2372 3.6636 0.2836 0.0110 0.4064 0.0026 0.4193 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66624 -0.07805 -3.65807 7.32432 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481481 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1256 -0.1659 0.0027 -1.1879 0.0007 -1.5997 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: 0.0329 0.2372 3.6652 0.2862 0.0110 0.4069 0.0026 0.4194 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67739 0.07825 -3.69407 7.37146 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481399 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6399 -0.6874 0.1262 -0.1654 0.0027 -1.1947 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 :EPH010: 0.0330 0.2378 3.6645 0.2836 0.0110 0.4067 0.0026 0.4194 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66357 0.05181 -3.65887 7.32244 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611542 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8956 0.0362 0.0092 1.2999 1.2999 1.3864 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7968 0.2409 -0.1530 0.0071 -1.4630 0.0017 -2.2303 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: 0.0349 0.2635 3.6547 0.2929 0.0291 0.4472 0.0075 0.4095 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10440 8.35163 3.10372 -6.20811 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611584 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8957 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7969 0.2413 -0.1527 0.0071 -1.4632 0.0017 -2.2309 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: 0.0349 0.2629 3.6544 0.2926 0.0291 0.4471 0.0075 0.4095 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10477 8.35132 3.10405 -6.20881 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.007924 :SUM : SUM OF EIGENVALUES = -751.219864649 :XSUM : SUM OF EIGENVALUES = -751.755196265 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3404088551 Phidc= 94.0313092332 Eimp-TrlogGimp= -43.0926582281 Tr(Sigma*G)/2-Phidc= -50.6909003782 = 17.5631883026 sum_i Sigma_oo(i)*n(i)/2= 43.5819774921 *n/2= 44.2758603326 :EORB -29.8057022834 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 18.256999756 0.000000000 0.000000000 18.256999756 :1S 001: 1S -5586.623590053 Ry :2S 001: 2S -975.815414106 Ry :2PP001: 2P* -934.595833616 Ry :2P 001: 2P -814.951201195 Ry :3S 001: 3S -227.535158516 Ry :3PP001: 3P* -209.097463522 Ry :3P 001: 3P -182.898054459 Ry :3DD001: 3D* -152.169773828 Ry :3D 001: 3D -146.509067946 Ry :4S 001: 4S -47.830735087 Ry :4PP001: 4P* -40.054541964 Ry :4P 001: 4P -33.858070443 Ry :4DD001: 4D* -21.126550884 Ry :4D 001: 4D -19.976400387 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.727439291 0.000000000 0.000000000 -17.727439291 :1S 002: 1S -5586.623707781 Ry :2S 002: 2S -975.815539494 Ry :2PP002: 2P* -934.595957182 Ry :2P 002: 2P -814.951325920 Ry :3S 002: 3S -227.535290461 Ry :3PP002: 3P* -209.097595495 Ry :3P 002: 3P -182.898185706 Ry :3DD002: 3D* -152.169905701 Ry :3D 002: 3D -146.509199800 Ry :4S 002: 4S -47.830829223 Ry :4PP002: 4P* -40.054635191 Ry :4P 002: 4P -33.858156751 Ry :4DD002: 4D* -21.126635127 Ry :4D 002: 4D -19.976482464 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.404506082 0.000000000 0.000000000 -61.404506082 :1S 003: 1S -1169.797873389 Ry :2S 003: 2S -157.408592202 Ry :2PP003: 2P* -143.146832815 Ry :2P 003: 2P -138.118824817 Ry :3S 003: 3S -23.407608730 Ry :3PP003: 3P* -18.228830394 Ry :3P 003: 3P -17.458072973 Ry :3DD003: 3D* -8.371230354 Ry :3D 003: 3D -8.236738471 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.057792535 0.000000000 0.000000000 -71.057792535 :1S 004: 1S -1169.798102529 Ry :2S 004: 2S -157.408837574 Ry :2PP004: 2P* -143.147076835 Ry :2P 004: 2P -138.119069112 Ry :3S 004: 3S -23.407853335 Ry :3PP004: 3P* -18.229075243 Ry :3P 004: 3P -17.458317934 Ry :3DD004: 3D* -8.371476867 Ry :3D 004: 3D -8.236985028 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.350391910 0.000000000 0.000000000 -61.350391910 :1S 005: 1S -1169.797877748 Ry :2S 005: 2S -157.408597486 Ry :2PP005: 2P* -143.146837861 Ry :2P 005: 2P -138.118829903 Ry :3S 005: 3S -23.407618019 Ry :3PP005: 3P* -18.228839636 Ry :3P 005: 3P -17.458082310 Ry :3DD005: 3D* -8.371239439 Ry :3D 005: 3D -8.236747588 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.002046272 0.000000000 0.000000000 -71.002046272 :1S 006: 1S -1169.798283907 Ry :2S 006: 2S -157.409011786 Ry :2PP006: 2P* -143.147251997 Ry :2P 006: 2P -138.119244112 Ry :3S 006: 3S -23.408023340 Ry :3PP006: 3P* -18.229245189 Ry :3P 006: 3P -17.458487702 Ry :3DD006: 3D* -8.371646049 Ry :3D 006: 3D -8.237154137 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.244726147 0.000000000 0.000000000 -274.244726147 :1S 007: 1S -36.558648900 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.443648264 0.000000000 0.000000000 -273.443648264 :1S 008: 1S -36.558832956 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.219067330 0.000000000 0.000000000 -274.219067330 :1S 009: 1S -36.558692992 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.409295663 0.000000000 0.000000000 -273.409295663 :1S 010: 1S -36.558861492 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.806240871 154.009025337 -154.011233842 -1.148271473 :1S 011: 1S -36.613586577 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.802378110 154.009310016 -154.005316273 1.170853728 :1S 012: 1S -36.613611777 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.120597 0.000000 5496468.676723 5504170.797320 :RTO002: 2 7702.124841 0.000000 5496468.708914 5504170.833755 :RTO003: 3 163.908504 0.000000 72195.828087 72359.736591 :RTO004: 4 163.930978 0.000000 72195.827385 72359.758363 :RTO005: 5 163.908520 0.000000 72195.827908 72359.736428 :RTO006: 6 163.933186 0.000000 72195.827791 72359.760977 :RTO007: 7 15.099989 0.000000 304.081906 319.181896 :RTO008: 8 15.101145 0.000000 304.081784 319.182929 :RTO009: 9 15.099980 0.000000 304.081924 319.181904 :RTO010: 10 15.100974 0.000000 304.081800 319.182773 :RTO011: 11 14.906601 0.000000 304.063069 318.969670 :RTO012: 12 14.906669 0.000000 304.063104 318.969773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3395845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2641501 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2641643 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041378 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038992 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041406 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038909 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814653 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814172 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4814811 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4813989 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115421 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6115840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00517 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3477374 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2624151 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2624331 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041520 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039803 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041402 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038164 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815745 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815261 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815618 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815274 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114911 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114783 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013411 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014098 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000186 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000496 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000170 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000883 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001114 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000968 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000763 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001154 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000567 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001209 :DIS : CHARGE DISTANCE ( 0.0014098 for atom 2 spin 1) 0.0002628 :BIG check (qbig,qrms,qtot) 0.470D-03 0.372D-03 0.263D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.903025687182741E-009 56 :PLANE: INTERSTITIAL TOTAL 102.90052 DISTAN 0.293D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.743D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.213D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Bounds 0.449D-01 0.200D+00 0.416D+00 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 2.130 RED 1.157 PRED 0.280 NEXT 0.240 :INFO : DMIXM and Projections 0.449D-01 0.240D+00 :DIRP : |BROYD|= 0.453D-03 |PRATT|= 0.374D-03 ANGLE= 66.1 DEGREES :DIRB : |BROYD|= 0.744D-03 |PRATT|= 0.924D-03 ANGLE= 58.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3468664 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2624762 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2624939 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041705 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039838 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041480 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038242 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815796 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815295 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815654 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815358 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115008 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.58036058 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.038 0.000 0.000 -5.038 partial forces :FOR002: 2.ATOM 4.786 0.000 0.000 4.786 partial forces :FOR003: 3.ATOM 4.675 0.000 0.000 -4.675 partial forces :FOR004: 4.ATOM 4.849 0.000 0.000 -4.849 partial forces :FOR005: 5.ATOM 4.693 0.000 0.000 -4.693 partial forces :FOR006: 6.ATOM 4.868 0.000 0.000 -4.868 partial forces :FOR007: 7.ATOM 90.211 0.000 0.000 90.211 partial forces :FOR008: 8.ATOM 89.376 0.000 0.000 89.376 partial forces :FOR009: 9.ATOM 90.253 0.000 0.000 90.253 partial forces :FOR010: 10.ATOM 89.420 0.000 0.000 89.420 partial forces :FOR011: 11.ATOM 79.033 -55.883 55.885 0.443 partial forces :FOR012: 12.ATOM 79.027 -55.882 55.878 -0.390 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.038 partial forces :FCA002: 2.ATOM 0.000 0.000 4.786 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.675 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.849 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.693 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.868 partial forces :FCA007: 7.ATOM 0.000 0.000 90.211 partial forces :FCA008: 8.ATOM 0.000 0.000 89.376 partial forces :FCA009: 9.ATOM 0.000 0.000 90.253 partial forces :FCA010: 10.ATOM 0.000 0.000 89.420 partial forces :FCA011: 11.ATOM -55.883 55.885 0.443 partial forces :FCA012: 12.ATOM -55.882 55.878 -0.390 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.037903548 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.786405494 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.675048571 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.848582192 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.692720328 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.868400795 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.210905355 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.376082344 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.253347065 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.420008770 partial forces :FGL011: 11.ATOM -55.883025982 55.885396939 0.442722698 partial forces :FGL012: 12.ATOM -55.882255178 55.877977240 -0.390074154 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84045E-01 :EFG001: EFG = -0.53718 *10**21 V / m**2 V20 TOT/SRF= -0.46521 -0.09863 V22 TOT/SRF= 0.00343 0.00003 V22M TOT/SRF= -0.00290 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27202 -0.00290 0.00000 0.27308 0.00000 0.00000 -0.00290 0.26516 0.00000 0.00000 0.26410 0.00000 0.00000 0.00000 -0.53718 0.00000 0.00000 -0.53718 MAIN DIRECTIONS OF THE EFG 1.0000 0.3661 0.0000 -0.3661 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 20.1 :ETA001: ASYMM. ETA = 0.01672 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84040E-01 :EFG002: EFG = -0.53653 *10**21 V / m**2 V20 TOT/SRF= -0.46464 -0.09863 V22 TOT/SRF= 0.00466 0.00002 V22M TOT/SRF= 0.00194 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27292 0.00194 0.00000 0.27331 0.00000 0.00000 0.00194 0.26361 0.00000 0.00000 0.26322 0.00000 0.00000 0.00000 -0.53653 0.00000 0.00000 -0.53653 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2003 0.0000 0.2003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 11.3 :ETA002: ASYMM. ETA = 0.01880 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25193E+00 :EFG003: EFG = 6.42173 *10**21 V / m**2 V20 TOT/SRF= -5.39645 -0.03091 V22 TOT/SRF= -0.00932 -0.00007 V22M TOT/SRF= -3.30607 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10633 -3.30607 0.00000 -0.19044 0.00000 0.00000 -3.30607 3.12496 0.00000 0.00000 6.42173 0.00000 0.00000 0.00000 -6.23129 0.00000 0.00000 -6.23129 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9972 0.0000 0.9972 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94069 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25166E+00 :EFG004: EFG = 6.38243 *10**21 V / m**2 V20 TOT/SRF= -5.37664 -0.03093 V22 TOT/SRF= 0.00455 0.00007 V22M TOT/SRF= -3.27822 -0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10876 -3.27822 0.00000 6.38243 0.00000 0.00000 -3.27822 3.09965 0.00000 0.00000 -0.17402 0.00000 0.00000 0.00000 -6.20841 0.00000 0.00000 -6.20841 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 = 0.94547 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25192E+00 :EFG005: EFG = 6.42238 *10**21 V / m**2 V20 TOT/SRF= -5.39787 -0.03092 V22 TOT/SRF= -0.00808 -0.00007 V22M TOT/SRF= 3.30591 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10838 3.30591 0.00000 -0.18946 0.00000 0.00000 3.30591 3.12454 0.00000 0.00000 6.42238 0.00000 0.00000 0.00000 -6.23292 0.00000 0.00000 -6.23292 MAIN DIRECTIONS OF THE EFG 1.0000 0.9976 0.0000 -0.9976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94100 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25159E+00 :EFG006: EFG = 6.38186 *10**21 V / m**2 V20 TOT/SRF= -5.37744 -0.03094 V22 TOT/SRF= 0.00671 0.00008 V22M TOT/SRF= 3.27719 0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11138 3.27719 0.00000 6.38186 0.00000 0.00000 3.27719 3.09795 0.00000 0.00000 -0.17253 0.00000 0.00000 0.00000 -6.20933 0.00000 0.00000 -6.20933 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9980 0.0000 0.9980 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94593 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69544E+00 :EFG007: EFG = 8.05991 *10**21 V / m**2 V20 TOT/SRF= 6.98009 0.56492 V22 TOT/SRF= 0.00783 -0.00003 V22M TOT/SRF= -0.04978 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02213 -0.04978 0.00000 -3.97956 0.00000 0.00000 -0.04978 -4.03778 0.00000 0.00000 -4.08035 0.00000 0.00000 0.00000 8.05991 0.00000 0.00000 8.05991 MAIN DIRECTIONS OF THE EFG 1.0000 0.8551 0.0000 -0.8551 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.5 :ETA007: ASYMM. ETA = 0.01250 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69522E+00 :EFG008: EFG = 8.01061 *10**21 V / m**2 V20 TOT/SRF= 6.93739 0.56449 V22 TOT/SRF= -0.00324 0.00009 V22M TOT/SRF= -0.07873 -0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00855 -0.07873 0.00000 -4.08410 0.00000 0.00000 -0.07873 -4.00207 0.00000 0.00000 -3.92651 0.00000 0.00000 0.00000 8.01061 0.00000 0.00000 8.01061 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9597 0.0000 0.9597 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.8 :ETA008: ASYMM. ETA = 0.01967 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69542E+00 :EFG009: EFG = 8.05739 *10**21 V / m**2 V20 TOT/SRF= 6.97790 0.56488 V22 TOT/SRF= 0.00753 -0.00005 V22M TOT/SRF= 0.07903 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02117 0.07903 0.00000 -3.94931 0.00000 0.00000 0.07903 -4.03622 0.00000 0.00000 -4.10808 0.00000 0.00000 0.00000 8.05739 0.00000 0.00000 8.05739 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9093 0.0000 0.9093 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.3 :ETA009: ASYMM. ETA = 0.01970 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69520E+00 :EFG010: EFG = 8.00808 *10**21 V / m**2 V20 TOT/SRF= 6.93520 0.56447 V22 TOT/SRF= -0.00170 0.00013 V22M TOT/SRF= 0.05181 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00574 0.05181 0.00000 -4.05587 0.00000 0.00000 0.05181 -4.00234 0.00000 0.00000 -3.95221 0.00000 0.00000 0.00000 8.00808 0.00000 0.00000 8.00808 MAIN DIRECTIONS OF THE EFG 1.0000 0.9678 0.0000 -0.9678 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.1 :ETA010: ASYMM. ETA = 0.01295 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54906E+00 :EFG011: EFG = 12.85350 *10**21 V / m**2 V20 TOT/SRF= -5.99165 -0.55162 V22 TOT/SRF= 0.00032 -0.00000 V22M TOT/SRF= 9.39414 0.95612 V21 TOT/SRF= 0.05720 0.00068 V21M TOT/SRF= -0.11386 -0.00155 3.45960 9.39414 0.05720 12.85350 0.00000 0.00000 9.39414 3.45896 -0.11386 0.00000 -5.92020 0.00000 0.05720 -0.11386 -6.91857 0.00000 0.00000 -6.93330 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0842 1.0000 -0.9995 0.0871 -0.0029 0.1713 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07882 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54904E+00 :EFG012: EFG = 12.85374 *10**21 V / m**2 V20 TOT/SRF= -5.99244 -0.55162 V22 TOT/SRF= 0.00036 -0.00000 V22M TOT/SRF= 9.39394 0.95611 V21 TOT/SRF= -0.05917 -0.00071 V21M TOT/SRF= 0.11146 0.00154 3.46009 9.39394 -0.05917 12.85374 0.00000 0.00000 9.39394 3.45938 0.11146 0.00000 -5.91964 0.00000 -0.05917 0.11146 -6.91947 0.00000 0.00000 -6.93410 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0840 1.0000 -0.9996 -0.0866 0.0026 -0.1706 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07892 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 23.494933101 0.000000000 0.000000000 -23.494933101 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.587302294 0.000000000 0.000000000 22.587302294 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.751413783 0.000000000 0.000000000 56.751413783 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.259515551 0.000000000 0.000000000 66.259515551 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.666015972 0.000000000 0.000000000 56.666015972 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.138719377 0.000000000 0.000000000 66.138719377 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.426553981 0.000000000 0.000000000 364.426553981 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.781004437 0.000000000 0.000000000 362.781004437 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.441508182 0.000000000 0.000000000 364.441508182 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.794090839 0.000000000 0.000000000 362.794090839 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.816515320 -209.876451497 209.879490302 1.586954385 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.810178787 -209.876842199 209.870404581 -1.551328848 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230771E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230771E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230789E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230789E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505991E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505991E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502708E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502708E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505911E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505911E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502655E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502655E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466107E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466107E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490368E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490368E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466955E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466955E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491635E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491635E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347071E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347071E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347049E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347049E-02 :DEN : DENSITY INTEGRAL = -154649.62500145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65277 0.65277 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05623 -1.05620 :VZERO:v0,v0c,v0x 0.18811 0.65277 -0.46466 v5,v5c,v5x 0.18811 0.65277 -0.46466 :VZERY:v0,v0c,v0x -1.99239 -1.05623 -0.93616 v5,v5c,v5x -1.99236 -1.05620 -0.93616 :VZERX:v0,v0c,v0x -0.09589 0.50964 -0.60553 v5,v5c,v5x -0.09589 0.50964 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 158 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 150 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 144 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 160 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 151 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 143 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0003: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 176 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 175 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 200 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 208 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 199 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 207 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2723303 -6.2723285 -6.2723269 -6.2723267 -6.2720200 :EIG00006: -6.2720200 -6.2720193 -6.2720192 -3.6591740 -3.6591677 :EIG00011: -3.6591646 -3.6591617 -3.6591584 -3.6591573 -3.6591506 :EIG00016: -3.6591373 -3.6590815 -3.6590713 -3.6590646 -3.6590632 :EIG00021: -3.6590585 -3.6590512 -3.6590473 -3.6590451 -3.6574556 :EIG00026: -3.6574166 -3.6574075 -3.6573850 -3.6573364 -3.6573320 :EIG00031: -3.6573270 -3.6573052 -3.6514322 -3.6514297 -3.6514162 :EIG00036: -3.6514066 -3.6513453 -3.6513369 -3.6513245 -3.6513183 :EIG00041: -3.6505155 -3.6505043 -3.6504934 -3.6504921 -3.6504882 :EIG00046: -3.6504838 -3.6504829 -3.6504739 -3.6504325 -3.6504163 :EIG00051: -3.6504073 -3.6504053 -3.6503996 -3.6503968 -3.6503941 :EIG00056: -3.6503885 -3.6412681 -3.6412630 -3.6412606 -3.6412567 :EIG00061: -3.6411848 -3.6411816 -3.6411783 -3.6411730 -3.1013963 :EIG00066: -3.1013908 -3.1013697 -3.1013670 -3.1013571 -3.1013520 :EIG00071: -3.1013504 -3.1013482 -3.0999581 -3.0999489 -3.0999345 :EIG00076: -3.0999326 -3.0999317 -3.0999248 -3.0999139 -3.0999002 :EIG00081: -3.0899816 -3.0899624 -3.0899581 -3.0899550 -3.0898942 :EIG00086: -3.0898940 -3.0898806 -3.0898806 -1.9094566 -1.9091556 :EIG00091: -1.9086424 -1.9081795 -1.9053011 -1.9048525 -1.9044403 :EIG00096: -1.9043578 -1.9042768 -1.9042593 -1.9041457 -1.9039226 :EIG00101: -1.9031704 -1.9031678 -1.9031636 -1.9031628 -0.8798708 :EIG00106: -0.8790231 -0.8778406 -0.8770191 -0.8159142 -0.8159124 :EIG00111: -0.8158243 -0.8158213 -0.7858117 -0.7857800 -0.7857514 :EIG00116: -0.7856668 -0.7846454 -0.7846296 -0.7845406 -0.7845372 :EIG00121: -0.7255209 -0.7240018 -0.7192812 -0.7192693 -0.7191285 :EIG00126: -0.7178550 -0.7178541 -0.7109130 -0.7015899 -0.6987386 :EIG00131: -0.6987372 -0.6972067 -0.6972058 -0.6971871 -0.6955403 :EIG00136: -0.6949745 -0.6135213 -0.6135200 -0.6107661 -0.6107525 :EIG00141: -0.6059004 -0.6058758 -0.6002820 -0.6002709 -0.5956178 :EIG00146: -0.5956004 -0.5936647 -0.5936173 -0.5914658 -0.5914195 :EIG00151: -0.5899773 -0.5899187 -0.5873338 -0.5873125 -0.5852149 :EIG00156: -0.5850986 -0.5817277 -0.5813379 -0.5810368 -0.5790920 :EIG00161: -0.5756214 -0.5741063 -0.5716627 -0.5707519 -0.5706898 :EIG00166: -0.5703660 -0.5698426 -0.5688111 -0.5686904 -0.5680473 :EIG00171: -0.5678041 -0.5655333 -0.5649355 -0.5635381 -0.5634489 :EIG00176: -0.5622006 -0.5620621 -0.5617836 -0.5617566 -0.5610534 :EIG00181: -0.5489240 -0.5435557 -0.5433282 -0.5420783 -0.0298978 :EIG00186: -0.0298925 -0.0298704 -0.0298681 -0.0247359 -0.0247331 :EIG00191: -0.0247081 -0.0246947 0.0718960 0.0718976 0.0734156 :EIG00196: 0.0734299 0.1554017 0.1554144 0.1564147 0.1564627 :EIG00201: 0.1583976 0.1584376 0.1594239 0.1594315 0.1844924 :EIG00206: 0.1847262 0.1866664 0.1890014 0.1927009 0.1927022 :EIG00211: 0.1962132 0.1962140 0.2040880 0.2043048 0.2049423 :EIG00216: 0.2056815 0.2083392 0.2086962 0.2092705 0.2097087 :EIG00221: 0.2447918 0.2538508 0.2640950 0.2683636 0.2892873 :EIG00226: 0.2894543 0.2897916 0.2899588 0.2905225 0.2908841 :EIG00231: 0.2915239 0.2929787 0.3313993 0.3319127 0.3356682 :EIG00236: 0.3372702 0.3497279 0.3504221 0.3514605 0.3523534 :EIG00241: 0.3586767 0.3587074 0.3616714 0.3617827 0.3617944 :EIG00246: 0.3631470 0.3638064 0.3645326 0.3654634 0.3666168 :EIG00251: 0.3753208 0.3823882 0.3827493 0.3829267 0.3838321 :EIG00256: 0.3843091 0.3904763 0.3944121 0.3957109 0.3965749 :EIG00261: 0.3982921 0.3991526 0.4003449 0.4010914 0.4019208 :EIG00266: 0.4033562 0.4136356 0.4166056 0.4171083 0.4195633 :EIG00271: 0.4216523 0.4220005 0.4229922 0.4232412 0.4258719 :EIG00276: 0.4259368 0.4259989 0.4262380 0.4300042 0.4306926 :EIG00281: 0.4375703 0.4376104 0.4448234 0.4448435 0.5122582 :EIG00286: 0.5123335 0.5194047 0.5195621 0.5287962 0.5290886 :EIG00291: 0.5344860 0.5347342 0.5451808 0.5451835 0.5456968 :EIG00296: 0.5457277 0.6129553 0.6130156 0.6131863 0.6138905 :EIG00301: 0.6151306 0.6160219 0.6162923 0.6165291 0.6868300 :EIG00306: 0.6868379 0.6877407 0.6877668 0.7260626 0.7312885 :EIG00311: 0.7341469 0.7342942 0.7960881 0.8047733 0.8081032 :EIG00316: 0.8182293 0.8195599 0.8290592 0.8373135 0.8377337 :EIG00321: 0.8397158 0.8400097 0.8428631 0.8564062 0.8762698 :EIG00326: 0.8763075 0.8928275 0.8929001 0.9195278 0.9196310 :EIG00331: 0.9197167 0.9364559 0.9431601 0.9437298 0.9458598 :EIG00336: 0.9563774 0.9648535 0.9691015 0.9873525 0.9996964 :EIG00341: 0.9997754 0.9998462 1.0000932 1.0022180 1.0113813 :EIG00346: 1.0241580 1.0256272 1.0258474 1.0267112 1.0276232 :EIG00351: 1.0387391 1.0412517 1.0425116 1.0442342 1.0494999 :EIG00356: 1.0528758 1.0537416 1.0539972 1.0556843 1.0571121 :EIG00361: 1.0573193 1.0573619 1.0574311 1.0586750 1.0639122 :EIG00366: 1.0724666 1.0780867 1.0804064 1.0915129 1.0916034 :EIG00371: 1.1145646 1.1150621 1.1248673 1.1338685 1.1438437 :EIG00376: 1.1499073 1.1626373 1.1635907 1.1811961 1.1841890 :EIG00381: 1.1860542 1.1860893 1.1888711 1.1908777 1.1958870 :EIG00386: 1.1961078 1.2008629 1.2015146 1.2041262 1.2095348 :EIG00391: 1.2105438 1.2122754 1.2133112 1.2178646 1.2199505 :EIG00396: 1.2202389 1.2284428 1.2287033 1.2287807 1.2334080 :EIG00401: 1.2336303 1.2342305 1.2363807 1.2369540 1.2402181 :EIG00406: 1.2482011 1.2504655 1.2534528 1.2843155 1.2844608 :EIG00411: 1.3133092 1.3198530 1.3202658 1.3251730 1.3279366 :EIG00416: 1.3280967 1.3316035 1.3369378 1.3646223 1.3670546 :EIG00421: 1.3710618 1.3760547 1.3788104 1.3792643 1.3793578 :EIG00426: 1.4055973 1.4064882 1.4292914 1.4650665 1.4653118 :EIG00431: 1.4765305 1.4767843 1.4773299 1.4774269 1.4884170 :EIG00436: 1.4894443 1.4985913 1.5119724 1.5141969 1.5230214 :EIG00441: 1.5233532 1.5310894 1.5418106 1.5422840 1.5438558 :EIG00446: 1.5458360 1.5466838 1.5628251 1.5775861 1.5835150 :EIG00451: 1.5911816 1.5942496 1.6023374 1.6027711 1.6041522 :EIG00456: 1.6045916 1.6086806 1.6145008 1.6148484 1.6181842 :EIG00461: 1.6230850 1.6244703 1.6256898 1.6257966 1.6407021 :EIG00466: 1.6431106 1.6598965 1.6638393 1.6741163 1.6862294 :EIG00471: 1.6960377 1.6984118 1.7068070 1.7163220 1.7210097 :EIG00476: 1.7215894 1.7223564 1.7298299 1.7306734 1.7513006 :EIG00481: 1.7598011 1.7642995 1.7700457 1.8000789 1.8145341 :EIG00486: 1.8177734 1.8356563 1.8357476 1.8420263 1.8422448 :EIG00491: 1.8622801 1.8624700 1.8734257 1.8755103 1.8895885 :EIG00496: 1.9007663 1.9008095 1.9106283 1.9152856 1.9204416 :EIG00501: 1.9365932 1.9471959 1.9521779 1.9554635 1.9579564 :EIG00506: 1.9602947 1.9622843 1.9670307 1.9751692 1.9768743 :EIG00511: 1.9769728 2.0042454 2.0173847 2.0231620 2.0246636 :EIG00516: 2.0284415 2.0358785 2.0368496 2.0369363 2.0473867 :EIG00521: 2.0562693 2.0567776 2.0573300 2.0644118 2.0669686 :EIG00526: 2.0696568 2.0722543 2.0724985 2.0787163 2.0805387 :EIG00531: 2.0815247 2.0828818 2.0861088 2.0863621 2.0874127 :EIG00536: 2.0899028 2.0968832 2.0970763 2.1091128 2.1144382 :EIG00541: 2.1200159 2.1288631 2.1349871 2.1373851 2.1386961 :EIG00546: 2.1393007 2.1412241 2.1451268 2.1463568 2.1516293 :EIG00551: 2.1529001 2.1536510 2.1567143 2.1594139 2.1616868 :EIG00556: 2.1621010 2.1634948 2.1689347 2.1693585 2.1698476 :EIG00561: 2.1715717 2.1746571 2.1816383 2.1833850 2.1934895 :EIG00566: 2.1984104 2.1984543 2.2169605 2.2197805 2.2215092 :EIG00571: 2.2308920 2.2412782 2.2482997 2.2494193 2.2892337 :EIG00576: 2.2934019 2.2986120 2.3011521 2.3028551 2.3079249 :EIG00581: 2.3123547 2.3141733 2.3165186 2.3199112 2.3238675 :EIG00586: 2.3263702 2.3443462 2.3469076 2.3550144 2.3583320 :EIG00591: 2.3590616 2.3599425 2.3633120 2.3635318 2.3643383 :EIG00596: 2.3726178 2.3759882 2.3764048 2.3798355 2.3881507 :EIG00601: 2.3907049 2.3953367 2.4037077 2.4049803 2.4084956 :EIG00606: 2.4089706 2.4095001 2.4109467 2.4114887 2.4195093 :EIG00611: 2.4262088 2.4264931 2.4359861 2.4365011 2.4398656 :EIG00616: 2.4401251 2.4420614 2.4424566 2.4484161 2.4507762 :EIG00621: 2.4528733 2.4571178 2.4607213 2.4618345 2.4647823 :EIG00626: 2.4662153 2.4693398 2.4700281 2.4863652 2.4915647 :EIG00631: 2.4936546 2.4950545 2.4980415 2.5009769 2.5184160 :EIG00636: 2.5229332 2.5264730 2.5272537 2.5304682 2.5336247 :EIG00641: 2.5360252 2.5430161 2.5447559 2.5454758 2.5499317 :EIG00646: 2.5526475 2.5588432 2.5594929 2.5613024 2.5631216 :EIG00651: 2.5679249 2.5697122 2.5802334 2.5836301 2.5864124 :EIG00656: 2.5910230 2.6052221 2.6056064 2.6061668 2.6141212 :EIG00661: 2.6186080 2.6249680 2.6378071 2.6386550 2.6473930 :EIG00666: 2.6544428 2.6557023 2.6564838 2.6586364 2.6628259 :EIG00671: 2.6746122 2.6751827 2.6752379 2.6825022 2.6854014 :EIG00676: 2.6870059 2.6875809 2.6889668 2.7176767 2.7228910 :EIG00681: 2.7252701 2.7257532 2.7315795 2.7345071 2.7356389 :EIG00686: 2.7510004 2.7553614 2.7572251 2.7595394 2.7627368 :EIG00691: 2.7661963 2.7663134 2.7665454 2.7671561 2.7686970 :EIG00696: 2.7721831 2.7774424 2.7777933 2.7914432 2.7950922 :EIG00701: 2.7968077 2.8020036 2.8071783 2.8104180 2.8157650 :EIG00706: 2.8168244 2.8196222 2.8301548 2.8309350 2.8313313 :EIG00711: 2.8339654 2.8374154 2.8401908 2.8419913 2.8434868 :EIG00716: 2.8442280 2.8481906 2.8489219 2.8503048 2.8575224 :EIG00721: 2.8603985 2.8618029 2.8703940 2.8789284 2.8874858 :EIG00726: 2.8953595 2.8986292 2.8998605 2.9091475 2.9096062 :EIG00731: 2.9170214 2.9173444 2.9178033 2.9202567 2.9244870 :EIG00736: 2.9247376 2.9279225 2.9350349 2.9439122 2.9506794 :EIG00741: 2.9519880 2.9531787 2.9535061 2.9593105 2.9643421 :EIG00746: 2.9724784 2.9772668 2.9793524 2.9902978 2.9951614 :EIG00751: 3.0067728 3.0223656 3.0272077 3.0285014 3.0307136 :EIG00756: 3.0342832 3.0356042 3.0375150 3.0451139 3.0481774 :EIG00761: 3.0499792 3.0524584 3.0558361 3.0583028 3.0626598 :EIG00766: 3.0711389 3.0720886 3.0816102 3.0826379 3.0856416 :EIG00771: 3.0921802 3.0940235 3.0980789 3.1059762 3.1083171 :EIG00776: 3.1160313 3.1169634 3.1185054 3.1225388 3.1242216 :EIG00781: 3.1252681 3.1321283 3.1329284 3.1413782 3.1447809 :EIG00786: 3.1476857 3.1493955 3.1504261 3.1568535 3.1628360 :EIG00791: 3.1640068 3.1666635 3.1677780 3.1717182 3.1723099 :EIG00796: 3.1738794 3.1760723 3.1824902 3.1855940 3.1868077 :EIG00801: 3.1895030 3.1939891 3.1951074 3.2038587 3.2055441 :EIG00806: 3.2056457 3.2193650 3.2239311 3.2262945 3.2288320 :EIG00811: 3.2307802 3.2376481 3.2434123 3.2443520 3.2456048 :EIG00816: 3.2516565 3.2528754 3.2571595 3.2589028 3.2761336 :EIG00821: 3.2783104 3.2839904 3.2913065 3.2951230 3.2983056 :EIG00826: 3.3054290 3.3128749 3.3171246 3.3300431 3.3569317 :EIG00831: 3.3658868 3.3716674 3.3738910 3.3787763 3.3799137 :EIG00836: 3.3841295 3.3875487 3.3878941 3.3882456 3.3974520 :EIG00841: 3.4016055 3.4025218 3.4110656 3.4123910 3.4145919 :EIG00846: 3.4206475 3.4318017 3.4337370 3.4355493 3.4355668 :EIG00851: 3.4454755 3.4479112 3.4494662 3.4506931 3.4563216 :EIG00856: 3.4586762 3.4588233 3.4643844 3.4668140 3.4694459 :EIG00861: 3.4719442 3.4769546 3.4807131 3.4890278 3.4955940 :EIG00866: 3.4977283 3.5012539 3.5021903 3.5031590 3.5068930 :EIG00871: 3.5083685 3.5083762 3.5135959 3.5155617 3.5207103 :EIG00876: 3.5229803 3.5234652 3.5241590 3.5260973 3.5408228 :EIG00881: 3.5473368 3.5498377 3.5523368 3.5584519 3.5587884 :EIG00886: 3.5622813 3.5663807 3.5678116 3.5759996 3.5764903 :EIG00891: 3.5783043 3.5816174 3.5865119 3.5929550 3.5934321 :EIG00896: 3.6017982 3.6024652 3.6033601 3.6070113 3.6099934 :EIG00901: 3.6100618 3.6132459 3.6136756 3.6140335 3.6205156 :EIG00906: 3.6214401 3.6247383 3.6251409 3.6270140 3.6313876 :EIG00911: 3.6350458 3.6395562 3.6439563 3.6474354 3.6511882 :EIG00916: 3.6532560 3.6590530 3.6626127 3.6688599 3.6695484 :EIG00921: 3.6907448 3.6937220 3.6986336 3.7055098 3.7087812 :EIG00926: 3.7106045 3.7130747 3.7140124 3.7168974 3.7176733 :EIG00931: 3.7235133 3.7266512 3.7326659 3.7343124 3.7433162 :EIG00936: 3.7514457 3.7517899 3.7543373 3.7611367 3.7612095 :EIG00941: 3.7632808 3.7661028 3.7670888 3.7698442 3.7760276 :EIG00946: 3.7779360 3.7797214 3.7809347 3.7884414 3.7905644 :EIG00951: 3.7970535 3.7981029 3.8015950 3.8043326 3.8064181 :EIG00956: 3.8065301 3.8073179 3.8199886 3.8203303 3.8205185 :EIG00961: 3.8232291 3.8238366 3.8278202 3.8304087 3.8415560 :EIG00966: 3.8420998 3.8433654 3.8484050 3.8505891 3.8543212 :EIG00971: 3.8559605 3.8575187 3.8624328 3.8631511 3.8694713 :EIG00976: 3.8706977 3.8737645 3.8741089 3.8784533 3.8798269 :EIG00981: 3.8839917 3.8863493 3.8897832 3.8927689 3.8932322 :EIG00986: 3.8976804 3.9059425 3.9119424 3.9137131 3.9157732 :EIG00991: 3.9162420 3.9173660 3.9200029 3.9209850 3.9232391 :EIG00996: 3.9233378 3.9346536 3.9364755 3.9400299 3.9400429 :EIG01001: 3.9401638 3.9473280 3.9501580 3.9544511 3.9572485 :EIG01006: 3.9640871 3.9665735 3.9675036 3.9732324 3.9742496 :EIG01011: 3.9765093 3.9785581 3.9811169 3.9815370 3.9824677 :EIG01016: 3.9924860 3.9943993 3.9982673 3.9992330 4.0174775 :EIG01021: 4.0187071 4.0192202 4.0219666 4.0236145 4.0264804 :EIG01026: 4.0292992 4.0339788 4.0363203 4.0458530 4.0500816 :EIG01031: 4.0511558 4.0521350 4.0579345 4.0624401 4.0631575 :EIG01036: 4.0675216 4.0743507 4.0748622 4.0821723 4.0843913 :EIG01041: 4.0863934 4.0875426 4.0878707 4.0911874 4.0946257 :EIG01046: 4.1040613 4.1075378 4.1097474 4.1106203 4.1106449 :EIG01051: 4.1177828 4.1254491 4.1288261 4.1345996 4.1443153 :EIG01056: 4.1462136 4.1493726 4.1547882 4.1594149 4.1656230 :EIG01061: 4.1704594 4.1746741 4.1802914 4.1820996 4.1839860 :EIG01066: 4.1900157 4.1920549 4.1954277 4.1978435 4.1986062 :EIG01071: 4.2051412 4.2095458 4.2141917 4.2159814 4.2200911 :EIG01076: 4.2207269 4.2212580 4.2379998 4.2496402 4.2499735 :EIG01081: 4.2590218 4.2646818 4.2660471 4.2702678 4.2728630 :EIG01086: 4.2765204 4.2771081 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4.5607102 :EIG01171: 4.5643256 4.5686743 4.5734058 4.5811531 4.5828426 :EIG01176: 4.5843764 4.5885100 4.5887776 4.5907047 4.5939030 :EIG01181: 4.5992761 4.6035870 4.6047594 4.6086656 4.6087216 :EIG01186: 4.6140969 4.6144558 4.6220226 4.6249566 4.6262131 :EIG01191: 4.6268052 4.6326588 4.6346374 4.6348619 4.6357073 :EIG01196: 4.6376900 4.6470689 4.6475151 4.6492186 4.6502757 :EIG01201: 4.6533460 4.6613564 4.6672410 4.6689961 4.6776256 :EIG01206: 4.6780157 4.6785222 4.6848066 4.6905357 4.6913359 :EIG01211: 4.6920726 4.7037216 4.7094777 4.7143991 4.7201661 :EIG01216: 4.7210901 4.7244486 4.7265161 4.7286762 4.7323837 :EIG01221: 4.7363721 4.7377288 4.7410044 4.7436012 4.7443443 :EIG01226: 4.7483968 4.7576966 4.7604818 4.7624854 4.7634686 :EIG01231: 4.7721131 4.7721256 4.7751702 4.7787959 4.7789628 :EIG01236: 4.7856865 4.7865039 4.7875823 4.7975697 4.7992256 :EIG01241: 4.8088578 4.8128652 4.8152686 4.8169267 4.8355063 :EIG01246: 4.8380219 4.8389826 4.8458444 4.8464590 4.8513077 :EIG01251: 4.8542131 4.8602816 4.8742673 4.8765951 4.8846872 :EIG01256: 4.8880253 4.8893904 4.8906814 4.8930212 4.8935276 :EIG01261: 4.8979954 4.8987250 4.8995344 4.9010548 4.9096847 :EIG01266: 4.9136637 4.9173406 4.9182363 4.9201512 4.9220922 :EIG01271: 4.9226945 4.9253091 4.9279639 4.9311827 4.9318184 :EIG01276: 4.9323982 4.9345377 4.9396068 4.9490016 4.9491109 :EIG01281: 4.9515065 4.9544051 4.9546554 4.9603588 4.9610206 :EIG01286: 4.9686148 4.9730642 4.9747800 4.9748933 4.9793072 :EIG01291: 4.9829177 4.9849346 4.9921101 4.9931503 4.9962060 :EIG01296: 4.9972802 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2723303 -6.2723303 -6.2723285 -6.2723285 -6.2723269 -6.2723269 -6.2723267 -6.2723267 -6.2720200 -6.2720200 -6.2720200 -6.2720200 -6.2720193 -6.2720193 -6.2720192 -6.2720192 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.264954 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9824 5.056914.0457 1.0352 1.0352 1.0326 0.6821 1.2633 0.7047 1.2890 1.2892 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: 2.0254 -6.1668 5.8368 -3.0931 0.2179 -0.3879 14.0013 -3.6507 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 0.2209 0.1456 0.2401 4.8390 0.4471 0.0444 0.2729 QXX QXY QYY QZZ UP TO R :VZZ001: 0.01469 -0.00313 0.00708 -0.02177 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.264975 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.056914.0457 1.0352 1.0352 1.0326 0.6821 1.2633 0.7047 1.2890 1.2891 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: 2.0253 -6.1670 5.8368 -3.0931 0.2184 -0.3871 14.0013 -3.6508 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: 0.1455 0.2204 0.1456 0.2400 4.8386 0.4471 0.0444 0.2725 QXX QXY QYY QZZ UP TO R :VZZ002: 0.01490 0.00191 0.00469 -0.01959 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504350 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8998 5.2149 -0.5879 0.0117 -0.3670 0.0017 -0.4921 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: 0.0325 0.3168 0.1660 0.3183 0.1490 0.3030 0.0123 0.3019 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09682 -3.28447 3.11554 -6.21236 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504008 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3807 0.1603 0.0140 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9135 -1.9000 5.2151 -0.5882 0.0119 -0.3622 0.0017 -0.4895 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 0.3162 0.1656 0.3187 0.1484 0.3028 0.0123 0.3016 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09814 -3.25720 3.08909 -6.18722 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504328 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8998 5.2149 -0.5879 0.0117 -0.3675 0.0017 -0.4912 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: 0.0325 0.3164 0.1659 0.3181 0.1491 0.3030 0.0123 0.3018 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09893 3.28431 3.11452 -6.21345 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504216 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9135 -1.9001 5.2153 -0.5883 0.0119 -0.3619 0.0017 -0.4913 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 0.3163 0.1656 0.3187 0.1484 0.3030 0.0123 0.3014 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10011 3.25609 3.08753 -6.18764 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481483 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7908 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6400 -0.6871 0.1277 -0.1633 0.0027 -1.2089 0.0007 -1.6265 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: 0.0328 0.2353 3.6630 0.2849 0.0110 0.4003 0.0026 0.4128 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67672 -0.04981 -3.69428 7.37101 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481453 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3122 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6401 -0.6873 0.1273 -0.1640 0.0027 -1.2113 0.0007 -1.6211 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: 0.0328 0.2343 3.6633 0.2820 0.0110 0.3998 0.0026 0.4125 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66518 -0.07806 -3.65710 7.32228 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481510 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6400 -0.6872 0.1280 -0.1628 0.0027 -1.2080 0.0007 -1.6253 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: 0.0328 0.2347 3.6627 0.2844 0.0110 0.4000 0.0026 0.4126 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67636 0.07826 -3.69313 7.36949 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481424 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6874 0.1277 -0.1636 0.0027 -1.2119 0.0007 -1.6217 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: 0.0328 0.2356 3.6630 0.2823 0.0110 0.4001 0.0026 0.4127 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66257 0.05177 -3.65782 7.32038 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611558 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8956 0.0362 0.0092 1.2999 1.2999 1.3864 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6320 -0.7969 0.2674 -0.1402 0.0065 -1.5812 0.0016 -2.3359 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: 0.0351 0.2745 3.6282 0.2911 0.0297 0.4537 0.0076 0.4193 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10435 8.34947 3.10365 -6.20800 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611600 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8957 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2677 -0.1401 0.0065 -1.5812 0.0016 -2.3367 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: 0.0351 0.2740 3.6280 0.2907 0.0297 0.4537 0.0076 0.4194 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10471 8.34918 3.10400 -6.20871 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.018099 :SUM : SUM OF EIGENVALUES = -751.208756449 :XSUM : SUM OF EIGENVALUES = -751.727499785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3451831093 Phidc= 94.0496890092 Eimp-TrlogGimp= -43.1385221965 Tr(Sigma*G)/2-Phidc= -50.7045058999 = 17.5639922159 sum_i Sigma_oo(i)*n(i)/2= 43.5866060913 *n/2= 44.2865417068 :EORB -29.8137021833 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 18.399481386 0.000000000 0.000000000 18.399481386 :1S 001: 1S -5586.623542632 Ry :2S 001: 2S -975.815366548 Ry :2PP001: 2P* -934.595785966 Ry :2P 001: 2P -814.951153593 Ry :3S 001: 3S -227.535112462 Ry :3PP001: 3P* -209.097417377 Ry :3P 001: 3P -182.898008438 Ry :3DD001: 3D* -152.169727513 Ry :3D 001: 3D -146.509021681 Ry :4S 001: 4S -47.830689999 Ry :4PP001: 4P* -40.054496874 Ry :4P 001: 4P -33.858025423 Ry :4DD001: 4D* -21.126505874 Ry :4D 001: 4D -19.976355405 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.789610069 0.000000000 0.000000000 -17.789610069 :1S 002: 1S -5586.623663845 Ry :2S 002: 2S -975.815495407 Ry :2PP002: 2P* -934.595913025 Ry :2P 002: 2P -814.951281799 Ry :3S 002: 3S -227.535247421 Ry :3PP002: 3P* -209.097552408 Ry :3P 002: 3P -182.898142667 Ry :3DD002: 3D* -152.169862496 Ry :3D 002: 3D -146.509156624 Ry :4S 002: 4S -47.830785888 Ry :4PP002: 4P* -40.054591845 Ry :4P 002: 4P -33.858113339 Ry :4DD002: 4D* -21.126591714 Ry :4D 002: 4D -19.976439040 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.413261454 0.000000000 0.000000000 -61.413261454 :1S 003: 1S -1169.797862587 Ry :2S 003: 2S -157.408582919 Ry :2PP003: 2P* -143.146823286 Ry :2P 003: 2P -138.118815330 Ry :3S 003: 3S -23.407601812 Ry :3PP003: 3P* -18.228823467 Ry :3P 003: 3P -17.458066116 Ry :3DD003: 3D* -8.371223483 Ry :3D 003: 3D -8.236731625 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.090090824 0.000000000 0.000000000 -71.090090824 :1S 004: 1S -1169.798113111 Ry :2S 004: 2S -157.408848344 Ry :2PP004: 2P* -143.147087575 Ry :2P 004: 2P -138.119079856 Ry :3S 004: 3S -23.407864457 Ry :3PP004: 3P* -18.229086365 Ry :3P 004: 3P -17.458329068 Ry :3DD004: 3D* -8.371488000 Ry :3D 004: 3D -8.236996165 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.347580631 0.000000000 0.000000000 -61.347580631 :1S 005: 1S -1169.797881668 Ry :2S 005: 2S -157.408601973 Ry :2PP005: 2P* -143.146842249 Ry :2P 005: 2P -138.118834308 Ry :3S 005: 3S -23.407623543 Ry :3PP005: 3P* -18.228845154 Ry :3P 005: 3P -17.458087857 Ry :3DD005: 3D* -8.371244967 Ry :3D 005: 3D -8.236753126 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 70.997991260 0.000000000 0.000000000 -70.997991260 :1S 006: 1S -1169.798289091 Ry :2S 006: 2S -157.409017309 Ry :2PP006: 2P* -143.147257465 Ry :2P 006: 2P -138.119249589 Ry :3S 006: 3S -23.408029391 Ry :3PP006: 3P* -18.229251239 Ry :3P 006: 3P -17.458493768 Ry :3DD006: 3D* -8.371652116 Ry :3D 006: 3D -8.237160209 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.230603937 0.000000000 0.000000000 -274.230603937 :1S 007: 1S -36.558654464 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.426274933 0.000000000 0.000000000 -273.426274933 :1S 008: 1S -36.558843709 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.203499881 0.000000000 0.000000000 -274.203499881 :1S 009: 1S -36.558702736 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.392331457 0.000000000 0.000000000 -273.392331457 :1S 010: 1S -36.558860501 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.791767967 153.999035237 -154.000765473 -1.146984712 :1S 011: 1S -36.613571420 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.789463046 153.999918755 -153.996461089 1.168421722 :1S 012: 1S -36.613597222 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.118150 0.000000 5496468.675482 5504170.793632 :RTO002: 2 7702.118651 0.000000 5496468.708892 5504170.827543 :RTO003: 3 163.908326 0.000000 72195.827945 72359.736272 :RTO004: 4 163.930989 0.000000 72195.827364 72359.758353 :RTO005: 5 163.908573 0.000000 72195.827850 72359.736424 :RTO006: 6 163.933266 0.000000 72195.827759 72359.761025 :RTO007: 7 15.099913 0.000000 304.081905 319.181817 :RTO008: 8 15.101209 0.000000 304.081785 319.182993 :RTO009: 9 15.100000 0.000000 304.081926 319.181926 :RTO010: 10 15.101106 0.000000 304.081795 319.182901 :RTO011: 11 14.906760 0.000000 304.063061 318.969821 :RTO012: 12 14.906831 0.000000 304.063096 318.969927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3426198 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2649408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2649618 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041544 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038118 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041328 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040198 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814829 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814530 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815104 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814242 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115575 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01545 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3468664 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2624762 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2624939 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041705 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039838 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041480 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038242 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815796 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815295 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815654 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815358 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115008 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018840 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019305 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000092 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001225 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000140 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0001784 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000954 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000640 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000638 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000983 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000537 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001273 :DIS : CHARGE DISTANCE ( 0.0019305 for atom 2 spin 1) 0.0003444 :BIG check (qbig,qrms,qtot) 0.643D-03 0.514D-03 0.344D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.761813565852183E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89928 DISTAN 0.334D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.928D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.215D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Bounds 0.365D-01 0.200D+00 0.605D+00 0.365D-01 :DIRM : MEMORY 8/8 RESCALE 2.154 RED 1.232 PRED 0.240 NEXT 0.165 :INFO : DMIXM and Projections 0.365D-01 0.165D+00 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.349D-03 ANGLE= 131.0 DEGREES :DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.925D-03 ANGLE= 120.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3488656 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2623875 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2624064 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040932 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039667 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041588 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037801 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815626 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815041 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815417 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815085 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114737 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114633 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.58497727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.095 0.000 0.000 -5.095 partial forces :FOR002: 2.ATOM 4.798 0.000 0.000 4.798 partial forces :FOR003: 3.ATOM 4.662 0.000 0.000 -4.662 partial forces :FOR004: 4.ATOM 4.831 0.000 0.000 -4.831 partial forces :FOR005: 5.ATOM 4.682 0.000 0.000 -4.682 partial forces :FOR006: 6.ATOM 4.859 0.000 0.000 -4.859 partial forces :FOR007: 7.ATOM 90.196 0.000 0.000 90.196 partial forces :FOR008: 8.ATOM 89.355 0.000 0.000 89.355 partial forces :FOR009: 9.ATOM 90.238 0.000 0.000 90.238 partial forces :FOR010: 10.ATOM 89.402 0.000 0.000 89.402 partial forces :FOR011: 11.ATOM 79.025 -55.877 55.879 0.440 partial forces :FOR012: 12.ATOM 79.021 -55.877 55.874 -0.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.095 partial forces :FCA002: 2.ATOM 0.000 0.000 4.798 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.662 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.831 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.682 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.859 partial forces :FCA007: 7.ATOM 0.000 0.000 90.196 partial forces :FCA008: 8.ATOM 0.000 0.000 89.355 partial forces :FCA009: 9.ATOM 0.000 0.000 90.238 partial forces :FCA010: 10.ATOM 0.000 0.000 89.402 partial forces :FCA011: 11.ATOM -55.877 55.879 0.440 partial forces :FCA012: 12.ATOM -55.877 55.874 -0.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.095451715 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.797692225 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.661847671 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.830575273 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.681564659 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.859271883 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.195950044 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.354729504 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.238008301 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.401759382 partial forces :FGL011: 11.ATOM -55.877416260 55.878724829 0.439969673 partial forces :FGL012: 12.ATOM -55.876923444 55.873943492 -0.382907126 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84058E-01 :EFG001: EFG = -0.53819 *10**21 V / m**2 V20 TOT/SRF= -0.46609 -0.09864 V22 TOT/SRF= 0.00342 0.00003 V22M TOT/SRF= -0.00301 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27251 -0.00301 0.00000 0.27365 0.00000 0.00000 -0.00301 0.26568 0.00000 0.00000 0.26455 0.00000 0.00000 0.00000 -0.53819 0.00000 0.00000 -0.53819 MAIN DIRECTIONS OF THE EFG 1.0000 0.3776 0.0000 -0.3776 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 20.7 :ETA001: ASYMM. ETA = 0.01691 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84053E-01 :EFG002: EFG = -0.53777 *10**21 V / m**2 V20 TOT/SRF= -0.46573 -0.09865 V22 TOT/SRF= 0.00462 0.00002 V22M TOT/SRF= 0.00204 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27350 0.00204 0.00000 0.27394 0.00000 0.00000 0.00204 0.26427 0.00000 0.00000 0.26384 0.00000 0.00000 0.00000 -0.53777 0.00000 0.00000 -0.53777 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2112 0.0000 0.2112 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 11.9 :ETA002: ASYMM. ETA = 0.01878 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25191E+00 :EFG003: EFG = 6.42157 *10**21 V / m**2 V20 TOT/SRF= -5.39621 -0.03090 V22 TOT/SRF= -0.00926 -0.00007 V22M TOT/SRF= -3.30605 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10625 -3.30605 0.00000 -0.19056 0.00000 0.00000 -3.30605 3.12476 0.00000 0.00000 6.42157 0.00000 0.00000 0.00000 -6.23101 0.00000 0.00000 -6.23101 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9972 0.0000 0.9972 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94065 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25166E+00 :EFG004: EFG = 6.38228 *10**21 V / m**2 V20 TOT/SRF= -5.37643 -0.03092 V22 TOT/SRF= 0.00448 0.00007 V22M TOT/SRF= -3.27820 -0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10857 -3.27820 0.00000 6.38228 0.00000 0.00000 -3.27820 3.09960 0.00000 0.00000 -0.17412 0.00000 0.00000 0.00000 -6.20817 0.00000 0.00000 -6.20817 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 = 0.94544 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25197E+00 :EFG005: EFG = 6.42217 *10**21 V / m**2 V20 TOT/SRF= -5.39759 -0.03091 V22 TOT/SRF= -0.00807 -0.00007 V22M TOT/SRF= 3.30586 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10823 3.30586 0.00000 -0.18957 0.00000 0.00000 3.30586 3.12437 0.00000 0.00000 6.42217 0.00000 0.00000 0.00000 -6.23260 0.00000 0.00000 -6.23260 MAIN DIRECTIONS OF THE EFG 1.0000 0.9976 0.0000 -0.9976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94097 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25161E+00 :EFG006: EFG = 6.38170 *10**21 V / m**2 V20 TOT/SRF= -5.37720 -0.03092 V22 TOT/SRF= 0.00670 0.00008 V22M TOT/SRF= 3.27717 0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11123 3.27717 0.00000 6.38170 0.00000 0.00000 3.27717 3.09783 0.00000 0.00000 -0.17265 0.00000 0.00000 0.00000 -6.20905 0.00000 0.00000 -6.20905 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9980 0.0000 0.9980 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94589 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69544E+00 :EFG007: EFG = 8.06146 *10**21 V / m**2 V20 TOT/SRF= 6.98143 0.56496 V22 TOT/SRF= 0.00781 -0.00002 V22M TOT/SRF= -0.04973 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02293 -0.04973 0.00000 -3.98039 0.00000 0.00000 -0.04973 -4.03854 0.00000 0.00000 -4.08107 0.00000 0.00000 0.00000 8.06146 0.00000 0.00000 8.06146 MAIN DIRECTIONS OF THE EFG 1.0000 0.8553 0.0000 -0.8553 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.5 :ETA007: ASYMM. ETA = 0.01249 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69522E+00 :EFG008: EFG = 8.01209 *10**21 V / m**2 V20 TOT/SRF= 6.93867 0.56452 V22 TOT/SRF= -0.00322 0.00008 V22M TOT/SRF= -0.07873 -0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00926 -0.07873 0.00000 -4.08484 0.00000 0.00000 -0.07873 -4.00282 0.00000 0.00000 -3.92724 0.00000 0.00000 0.00000 8.01209 0.00000 0.00000 8.01209 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9600 0.0000 0.9600 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.8 :ETA008: ASYMM. ETA = 0.01967 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69546E+00 :EFG009: EFG = 8.05891 *10**21 V / m**2 V20 TOT/SRF= 6.97922 0.56492 V22 TOT/SRF= 0.00742 -0.00006 V22M TOT/SRF= 0.07904 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02203 0.07904 0.00000 -3.95007 0.00000 0.00000 0.07904 -4.03687 0.00000 0.00000 -4.10884 0.00000 0.00000 0.00000 8.05891 0.00000 0.00000 8.05891 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9105 0.0000 0.9105 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.3 :ETA009: ASYMM. ETA = 0.01970 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69523E+00 :EFG010: EFG = 8.00958 *10**21 V / m**2 V20 TOT/SRF= 6.93650 0.56451 V22 TOT/SRF= -0.00158 0.00014 V22M TOT/SRF= 0.05176 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00637 0.05176 0.00000 -4.05658 0.00000 0.00000 0.05176 -4.00321 0.00000 0.00000 -3.95300 0.00000 0.00000 0.00000 8.00958 0.00000 0.00000 8.00958 MAIN DIRECTIONS OF THE EFG 1.0000 0.9699 0.0000 -0.9699 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.1 :ETA010: ASYMM. ETA = 0.01293 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54907E+00 :EFG011: EFG = 12.85504 *10**21 V / m**2 V20 TOT/SRF= -5.99299 -0.55166 V22 TOT/SRF= 0.00032 -0.00000 V22M TOT/SRF= 9.39490 0.95616 V21 TOT/SRF= 0.05728 0.00068 V21M TOT/SRF= -0.11376 -0.00155 3.46037 9.39490 0.05728 12.85504 0.00000 0.00000 9.39490 3.45973 -0.11376 0.00000 -5.92022 0.00000 0.05728 -0.11376 -6.92010 0.00000 0.00000 -6.93481 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0841 1.0000 -0.9995 0.0870 -0.0029 0.1710 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07893 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54905E+00 :EFG012: EFG = 12.85533 *10**21 V / m**2 V20 TOT/SRF= -5.99381 -0.55166 V22 TOT/SRF= 0.00036 -0.00000 V22M TOT/SRF= 9.39473 0.95615 V21 TOT/SRF= -0.05925 -0.00070 V21M TOT/SRF= 0.11137 0.00153 3.46089 9.39473 -0.05925 12.85533 0.00000 0.00000 9.39473 3.46017 0.11137 0.00000 -5.91967 0.00000 -0.05925 0.11137 -6.92106 0.00000 0.00000 -6.93566 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0839 1.0000 -0.9996 -0.0865 0.0026 -0.1703 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07903 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 23.855973414 0.000000000 0.000000000 -23.855973414 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.288678733 0.000000000 0.000000000 22.288678733 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.015838792 0.000000000 0.000000000 57.015838792 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.547787137 0.000000000 0.000000000 66.547787137 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.750552727 0.000000000 0.000000000 56.750552727 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.231061037 0.000000000 0.000000000 66.231061037 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.356968520 0.000000000 0.000000000 364.356968520 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.733450184 0.000000000 0.000000000 362.733450184 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.446437479 0.000000000 0.000000000 364.446437479 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.774127732 0.000000000 0.000000000 362.774127732 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.817523403 -209.877503534 209.879402876 1.646802372 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.764069146 -209.843873654 209.838418350 -1.516446646 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230669E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230669E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230688E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230688E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506038E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506038E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502790E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502790E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3506021E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3506021E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502733E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502733E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465677E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465677E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7489952E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7489952E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466519E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466519E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491216E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491216E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346972E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346972E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346949E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346949E-02 :DEN : DENSITY INTEGRAL = -154649.61537894 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65276 0.65276 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05627 -1.05622 :VZERO:v0,v0c,v0x 0.18811 0.65276 -0.46466 v5,v5c,v5x 0.18811 0.65276 -0.46466 :VZERY:v0,v0c,v0x -1.99244 -1.05627 -0.93617 v5,v5c,v5x -1.99239 -1.05622 -0.93617 :VZERX:v0,v0c,v0x -0.09588 0.50965 -0.60553 v5,v5c,v5x -0.09588 0.50965 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 146 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 155 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 141 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 172 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 177 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0005: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 178 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 207 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 201 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 200 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2723613 -6.2723595 -6.2723579 -6.2723577 -6.2720514 :EIG00006: -6.2720514 -6.2720507 -6.2720506 -3.6591806 -3.6591762 :EIG00011: -3.6591737 -3.6591714 -3.6591665 -3.6591657 -3.6591560 :EIG00016: -3.6591440 -3.6591101 -3.6591025 -3.6590932 -3.6590911 :EIG00021: -3.6590863 -3.6590812 -3.6590747 -3.6590723 -3.6574655 :EIG00026: -3.6574220 -3.6574120 -3.6573892 -3.6573631 -3.6573629 :EIG00031: -3.6573590 -3.6573374 -3.6514399 -3.6514396 -3.6514220 :EIG00036: -3.6514143 -3.6513772 -3.6513705 -3.6513537 -3.6513499 :EIG00041: -3.6505203 -3.6505114 -3.6504998 -3.6504993 -3.6504939 :EIG00046: -3.6504907 -3.6504891 -3.6504798 -3.6504636 -3.6504474 :EIG00051: -3.6504381 -3.6504364 -3.6504295 -3.6504271 -3.6504241 :EIG00056: -3.6504199 -3.6412749 -3.6412708 -3.6412663 -3.6412621 :EIG00061: -3.6412174 -3.6412152 -3.6412121 -3.6412042 -3.1014264 :EIG00066: -3.1014210 -3.1013999 -3.1013972 -3.1013873 -3.1013822 :EIG00071: -3.1013806 -3.1013783 -3.0999883 -3.0999792 -3.0999648 :EIG00076: -3.0999628 -3.0999619 -3.0999550 -3.0999441 -3.0999304 :EIG00081: -3.0900106 -3.0899914 -3.0899870 -3.0899840 -3.0899239 :EIG00086: -3.0899239 -3.0899104 -3.0899103 -1.9094507 -1.9091484 :EIG00091: -1.9086397 -1.9081755 -1.9052964 -1.9048467 -1.9044362 :EIG00096: -1.9043506 -1.9042704 -1.9042546 -1.9041391 -1.9039202 :EIG00101: -1.9031662 -1.9031648 -1.9031560 -1.9031559 -0.8798752 :EIG00106: -0.8790277 -0.8778453 -0.8770240 -0.8159205 -0.8159187 :EIG00111: -0.8158307 -0.8158277 -0.7858169 -0.7857856 -0.7857549 :EIG00116: -0.7856711 -0.7846506 -0.7846348 -0.7845449 -0.7845414 :EIG00121: -0.7255134 -0.7239944 -0.7192749 -0.7192622 -0.7191207 :EIG00126: -0.7178483 -0.7178473 -0.7109058 -0.7015832 -0.6987311 :EIG00131: -0.6987296 -0.6971996 -0.6971986 -0.6971797 -0.6955332 :EIG00136: -0.6949673 -0.6135131 -0.6135117 -0.6107579 -0.6107443 :EIG00141: -0.6058927 -0.6058680 -0.6002735 -0.6002638 -0.5956088 :EIG00146: -0.5955934 -0.5936562 -0.5936111 -0.5914444 -0.5914270 :EIG00151: -0.5899688 -0.5899105 -0.5873158 -0.5873140 -0.5852067 :EIG00156: -0.5850918 -0.5817198 -0.5813306 -0.5810297 -0.5790843 :EIG00161: -0.5756155 -0.5740999 -0.5716570 -0.5707447 -0.5706862 :EIG00166: -0.5703579 -0.5698360 -0.5688058 -0.5686850 -0.5680409 :EIG00171: -0.5677981 -0.5655271 -0.5649294 -0.5635316 -0.5634425 :EIG00176: -0.5621952 -0.5620571 -0.5617770 -0.5617521 -0.5610467 :EIG00181: -0.5489193 -0.5435509 -0.5433232 -0.5420735 -0.0299101 :EIG00186: -0.0299048 -0.0298824 -0.0298801 -0.0247517 -0.0247490 :EIG00191: -0.0247236 -0.0247103 0.0718893 0.0718910 0.0734088 :EIG00196: 0.0734231 0.1553964 0.1554091 0.1564093 0.1564572 :EIG00201: 0.1583920 0.1584320 0.1594181 0.1594258 0.1844914 :EIG00206: 0.1847249 0.1866645 0.1889988 0.1926995 0.1927008 :EIG00211: 0.1962114 0.1962122 0.2040805 0.2042973 0.2049348 :EIG00216: 0.2056741 0.2083320 0.2086890 0.2092632 0.2097013 :EIG00221: 0.2447926 0.2538510 0.2640940 0.2683614 0.2892809 :EIG00226: 0.2894497 0.2897867 0.2899525 0.2905189 0.2908779 :EIG00231: 0.2915178 0.2929760 0.3313994 0.3319128 0.3356677 :EIG00236: 0.3372696 0.3497183 0.3504124 0.3514503 0.3523423 :EIG00241: 0.3586809 0.3587114 0.3616701 0.3617865 0.3617975 :EIG00246: 0.3631451 0.3638097 0.3645304 0.3654618 0.3666166 :EIG00251: 0.3753174 0.3823836 0.3827464 0.3829265 0.3838307 :EIG00256: 0.3843057 0.3904742 0.3944179 0.3957165 0.3965803 :EIG00261: 0.3982990 0.3991527 0.4003436 0.4010928 0.4019197 :EIG00266: 0.4033523 0.4136378 0.4166137 0.4171155 0.4195693 :EIG00271: 0.4216583 0.4220054 0.4229950 0.4232464 0.4258779 :EIG00276: 0.4259432 0.4260068 0.4262454 0.4300116 0.4307005 :EIG00281: 0.4375771 0.4376176 0.4448297 0.4448501 0.5122555 :EIG00286: 0.5123310 0.5194017 0.5195593 0.5287929 0.5290854 :EIG00291: 0.5344824 0.5347307 0.5451593 0.5451620 0.5456753 :EIG00296: 0.5457062 0.6129414 0.6130018 0.6131725 0.6138766 :EIG00301: 0.6151166 0.6160079 0.6162783 0.6165151 0.6868107 :EIG00306: 0.6868187 0.6877215 0.6877476 0.7260522 0.7312760 :EIG00311: 0.7341330 0.7342799 0.7961045 0.8047895 0.8081130 :EIG00316: 0.8182411 0.8195753 0.8290655 0.8373039 0.8377472 :EIG00321: 0.8397060 0.8400002 0.8428623 0.8564205 0.8762821 :EIG00326: 0.8763198 0.8928397 0.8929123 0.9195419 0.9196431 :EIG00331: 0.9197288 0.9364696 0.9431724 0.9437421 0.9458697 :EIG00336: 0.9563905 0.9648637 0.9691142 0.9873626 0.9997080 :EIG00341: 0.9997870 0.9998578 1.0001048 1.0022258 1.0113910 :EIG00346: 1.0241645 1.0256083 1.0258285 1.0266923 1.0276026 :EIG00351: 1.0387481 1.0412608 1.0425217 1.0442439 1.0495081 :EIG00356: 1.0528865 1.0537522 1.0540073 1.0556932 1.0571217 :EIG00361: 1.0573290 1.0573717 1.0574408 1.0586879 1.0639241 :EIG00366: 1.0724774 1.0780921 1.0804164 1.0915214 1.0916116 :EIG00371: 1.1145732 1.1150705 1.1248794 1.1338800 1.1438546 :EIG00376: 1.1499181 1.1626465 1.1635997 1.1812058 1.1841984 :EIG00381: 1.1860779 1.1860837 1.1888803 1.1908868 1.1958959 :EIG00386: 1.1961166 1.2008715 1.2015229 1.2041371 1.2095464 :EIG00391: 1.2105553 1.2122869 1.2133226 1.2178727 1.2199613 :EIG00396: 1.2202495 1.2284521 1.2287139 1.2287914 1.2334181 :EIG00401: 1.2336403 1.2342394 1.2363888 1.2369606 1.2402270 :EIG00406: 1.2482087 1.2504740 1.2534613 1.2843256 1.2844707 :EIG00411: 1.3133125 1.3198641 1.3202764 1.3251839 1.3279461 :EIG00416: 1.3281074 1.3316076 1.3369483 1.3646327 1.3670651 :EIG00421: 1.3710676 1.3760654 1.3788204 1.3792750 1.3793678 :EIG00426: 1.4056085 1.4064993 1.4292980 1.4650784 1.4653237 :EIG00431: 1.4765233 1.4767770 1.4773226 1.4774195 1.4884294 :EIG00436: 1.4894564 1.4985971 1.5119852 1.5142097 1.5230344 :EIG00441: 1.5233662 1.5310947 1.5418156 1.5422930 1.5438608 :EIG00446: 1.5458439 1.5466959 1.5628308 1.5775944 1.5835260 :EIG00451: 1.5911932 1.5942607 1.6023449 1.6027801 1.6041602 :EIG00456: 1.6045988 1.6086853 1.6145052 1.6148540 1.6181894 :EIG00461: 1.6230881 1.6244737 1.6256939 1.6258005 1.6407088 :EIG00466: 1.6431177 1.6599031 1.6638457 1.6741264 1.6862384 :EIG00471: 1.6960455 1.6984196 1.7068152 1.7163316 1.7210188 :EIG00476: 1.7215991 1.7223664 1.7298380 1.7306850 1.7513085 :EIG00481: 1.7598102 1.7643073 1.7700548 1.8000872 1.8145425 :EIG00486: 1.8177821 1.8356637 1.8357551 1.8420346 1.8422532 :EIG00491: 1.8622900 1.8624800 1.8734346 1.8755183 1.8895973 :EIG00496: 1.9007783 1.9008214 1.9106387 1.9152954 1.9204515 :EIG00501: 1.9366033 1.9472050 1.9521866 1.9554733 1.9579663 :EIG00506: 1.9603044 1.9622934 1.9670411 1.9751804 1.9768859 :EIG00511: 1.9769847 2.0042562 2.0173952 2.0231707 2.0246737 :EIG00516: 2.0284501 2.0358889 2.0368597 2.0369474 2.0473985 :EIG00521: 2.0562790 2.0567872 2.0573411 2.0644238 2.0669799 :EIG00526: 2.0696700 2.0722669 2.0725087 2.0787295 2.0805502 :EIG00531: 2.0815378 2.0828954 2.0861185 2.0863726 2.0874247 :EIG00536: 2.0899128 2.0968931 2.0970888 2.1091235 2.1144492 :EIG00541: 2.1200240 2.1288713 2.1349934 2.1373955 2.1387065 :EIG00546: 2.1393111 2.1412337 2.1451372 2.1463653 2.1516389 :EIG00551: 2.1529110 2.1536582 2.1567268 2.1594248 2.1616921 :EIG00556: 2.1621132 2.1635057 2.1689449 2.1693689 2.1698612 :EIG00561: 2.1715820 2.1746676 2.1816481 2.1833940 2.1935021 :EIG00566: 2.1984199 2.1984633 2.2169729 2.2197908 2.2215195 :EIG00571: 2.2308999 2.2412913 2.2483116 2.2494312 2.2892446 :EIG00576: 2.2934121 2.2986233 2.3011634 2.3028667 2.3079354 :EIG00581: 2.3123652 2.3141850 2.3165298 2.3199218 2.3238787 :EIG00586: 2.3263814 2.3443570 2.3469182 2.3550248 2.3583407 :EIG00591: 2.3590733 2.3599537 2.3633224 2.3635438 2.3643487 :EIG00596: 2.3726298 2.3759981 2.3764153 2.3798469 2.3881624 :EIG00601: 2.3907143 2.3953455 2.4037185 2.4049916 2.4085053 :EIG00606: 2.4089826 2.4095110 2.4109578 2.4115013 2.4195197 :EIG00611: 2.4262182 2.4265049 2.4359968 2.4365111 2.4398754 :EIG00616: 2.4401378 2.4420712 2.4424669 2.4484273 2.4507857 :EIG00621: 2.4528830 2.4571261 2.4607310 2.4618447 2.4647919 :EIG00626: 2.4662280 2.4693493 2.4700404 2.4863768 2.4915761 :EIG00631: 2.4936637 2.4950640 2.4980512 2.5009856 2.5184247 :EIG00636: 2.5229444 2.5264793 2.5272623 2.5304784 2.5336363 :EIG00641: 2.5360352 2.5430271 2.5447657 2.5454861 2.5499424 :EIG00646: 2.5526580 2.5588545 2.5595026 2.5613127 2.5631316 :EIG00651: 2.5679349 2.5697226 2.5802449 2.5836404 2.5864233 :EIG00656: 2.5910341 2.6052338 2.6056172 2.6061781 2.6141327 :EIG00661: 2.6186205 2.6249761 2.6378179 2.6386664 2.6474015 :EIG00666: 2.6544538 2.6557128 2.6564929 2.6586448 2.6628373 :EIG00671: 2.6746215 2.6751914 2.6752472 2.6825128 2.6854112 :EIG00676: 2.6870167 2.6875915 2.6889775 2.7176852 2.7228975 :EIG00681: 2.7252786 2.7257610 2.7315877 2.7345142 2.7356475 :EIG00686: 2.7510109 2.7553710 2.7572356 2.7595478 2.7627507 :EIG00691: 2.7662088 2.7663205 2.7665580 2.7671636 2.7687035 :EIG00696: 2.7721888 2.7774506 2.7778020 2.7914491 2.7950983 :EIG00701: 2.7968177 2.8020104 2.8071852 2.8104249 2.8157714 :EIG00706: 2.8168268 2.8196262 2.8301632 2.8309434 2.8313373 :EIG00711: 2.8339742 2.8374229 2.8401962 2.8419976 2.8434946 :EIG00716: 2.8442367 2.8481984 2.8489232 2.8503117 2.8575250 :EIG00721: 2.8604063 2.8618083 2.8704014 2.8789353 2.8874947 :EIG00726: 2.8953676 2.8986366 2.8998692 2.9091548 2.9096136 :EIG00731: 2.9170211 2.9173459 2.9178108 2.9202636 2.9244961 :EIG00736: 2.9247454 2.9279284 2.9350456 2.9439192 2.9506865 :EIG00741: 2.9520002 2.9531865 2.9535139 2.9593165 2.9643460 :EIG00746: 2.9724877 2.9772739 2.9793626 2.9903028 2.9951667 :EIG00751: 3.0067814 3.0223707 3.0272195 3.0285053 3.0307147 :EIG00756: 3.0342920 3.0356151 3.0375249 3.0451207 3.0481843 :EIG00761: 3.0499866 3.0524642 3.0558441 3.0583118 3.0626685 :EIG00766: 3.0711452 3.0720960 3.0816183 3.0826449 3.0856479 :EIG00771: 3.0921870 3.0940305 3.0980833 3.1059841 3.1083239 :EIG00776: 3.1160389 3.1169681 3.1185112 3.1225472 3.1242303 :EIG00781: 3.1252768 3.1321400 3.1329356 3.1413850 3.1447899 :EIG00786: 3.1476939 3.1494041 3.1504314 3.1568604 3.1628412 :EIG00791: 3.1640126 3.1666672 3.1677854 3.1717219 3.1723181 :EIG00796: 3.1738867 3.1760804 3.1824979 3.1855969 3.1868109 :EIG00801: 3.1895107 3.1939972 3.1951153 3.2038672 3.2055528 :EIG00806: 3.2056553 3.2193734 3.2239392 3.2263023 3.2288393 :EIG00811: 3.2307884 3.2376545 3.2434222 3.2443615 3.2456150 :EIG00816: 3.2516652 3.2528840 3.2571702 3.2589133 3.2761416 :EIG00821: 3.2783165 3.2840007 3.2913154 3.2951306 3.2983094 :EIG00826: 3.3054378 3.3128858 3.3171331 3.3300475 3.3569403 :EIG00831: 3.3658954 3.3716731 3.3738978 3.3787805 3.3799185 :EIG00836: 3.3841325 3.3875553 3.3879028 3.3882548 3.3974610 :EIG00841: 3.4016150 3.4025321 3.4110706 3.4123951 3.4145981 :EIG00846: 3.4206567 3.4318108 3.4337463 3.4355546 3.4355769 :EIG00851: 3.4454786 3.4479211 3.4494745 3.4507004 3.4563279 :EIG00856: 3.4586876 3.4588315 3.4643932 3.4668213 3.4694546 :EIG00861: 3.4719535 3.4769640 3.4807236 3.4890368 3.4956056 :EIG00866: 3.4977379 3.5012631 3.5021993 3.5031694 3.5069038 :EIG00871: 3.5083780 3.5083865 3.5136062 3.5155714 3.5207210 :EIG00876: 3.5229893 3.5234741 3.5241716 3.5261059 3.5408337 :EIG00881: 3.5473472 3.5498466 3.5523468 3.5584634 3.5587971 :EIG00886: 3.5622897 3.5663893 3.5678217 3.5760099 3.5764980 :EIG00891: 3.5783126 3.5816272 3.5865209 3.5929642 3.5934426 :EIG00896: 3.6018059 3.6024716 3.6033668 3.6070189 3.6100019 :EIG00901: 3.6100694 3.6132554 3.6136842 3.6140418 3.6205251 :EIG00906: 3.6214505 3.6247461 3.6251474 3.6270268 3.6313984 :EIG00911: 3.6350575 3.6395651 3.6439650 3.6474467 3.6511993 :EIG00916: 3.6532680 3.6590642 3.6626236 3.6688716 3.6695602 :EIG00921: 3.6907536 3.6937310 3.6986384 3.7055202 3.7087857 :EIG00926: 3.7106126 3.7130855 3.7140179 3.7169081 3.7176846 :EIG00931: 3.7235226 3.7266608 3.7326776 3.7343220 3.7433271 :EIG00936: 3.7514605 3.7517999 3.7543502 3.7611468 3.7612207 :EIG00941: 3.7632913 3.7661134 3.7670992 3.7698596 3.7760380 :EIG00946: 3.7779461 3.7797326 3.7809462 3.7884560 3.7905756 :EIG00951: 3.7970641 3.7981135 3.8016047 3.8043420 3.8064295 :EIG00956: 3.8065414 3.8073279 3.8199992 3.8203404 3.8205289 :EIG00961: 3.8232406 3.8238465 3.8278322 3.8304202 3.8415682 :EIG00966: 3.8421098 3.8433773 3.8484151 3.8506004 3.8543323 :EIG00971: 3.8559681 3.8575299 3.8624417 3.8631616 3.8694815 :EIG00976: 3.8707104 3.8737736 3.8741198 3.8784631 3.8798379 :EIG00981: 3.8840015 3.8863595 3.8897932 3.8927790 3.8932435 :EIG00986: 3.8976920 3.9059522 3.9119520 3.9137247 3.9157831 :EIG00991: 3.9162545 3.9173778 3.9200135 3.9209955 3.9232500 :EIG00996: 3.9233493 3.9346651 3.9364863 3.9400407 3.9400537 :EIG01001: 3.9401740 3.9473375 3.9501690 3.9544611 3.9572598 :EIG01006: 3.9640982 3.9665858 3.9675146 3.9732428 3.9742592 :EIG01011: 3.9765200 3.9785685 3.9811293 3.9815470 3.9824777 :EIG01016: 3.9924978 3.9944102 3.9982770 3.9992445 4.0174893 :EIG01021: 4.0187187 4.0192304 4.0219737 4.0236230 4.0264920 :EIG01026: 4.0293077 4.0339888 4.0363317 4.0458606 4.0500890 :EIG01031: 4.0511668 4.0521463 4.0579439 4.0624491 4.0631694 :EIG01036: 4.0675322 4.0743604 4.0748734 4.0821832 4.0844007 :EIG01041: 4.0864029 4.0875524 4.0878830 4.0911970 4.0946349 :EIG01046: 4.1040715 4.1075469 4.1097577 4.1106273 4.1106545 :EIG01051: 4.1177883 4.1254580 4.1288332 4.1346100 4.1443202 :EIG01056: 4.1462217 4.1493822 4.1547980 4.1594198 4.1656291 :EIG01061: 4.1704694 4.1746829 4.1803020 4.1821077 4.1839951 :EIG01066: 4.1900235 4.1920634 4.1954370 4.1978527 4.1986133 :EIG01071: 4.2051496 4.2095543 4.2142021 4.2159923 4.2200975 :EIG01076: 4.2207367 4.2212683 4.2380093 4.2496496 4.2499835 :EIG01081: 4.2590320 4.2646913 4.2660566 4.2702760 4.2728729 :EIG01086: 4.2765299 4.2771161 4.2809059 4.2855176 4.2885280 :EIG01091: 4.2906142 4.2945047 4.2982308 4.2985178 4.3021136 :EIG01096: 4.3033912 4.3051718 4.3202084 4.3251684 4.3302501 :EIG01101: 4.3304241 4.3354485 4.3404826 4.3425279 4.3454072 :EIG01106: 4.3460201 4.3521899 4.3627102 4.3663930 4.3667792 :EIG01111: 4.3681137 4.3718998 4.3758214 4.3812263 4.3829799 :EIG01116: 4.3896757 4.3974363 4.3974470 4.4002762 4.4018923 :EIG01121: 4.4040713 4.4057015 4.4085455 4.4160540 4.4207214 :EIG01126: 4.4253469 4.4270271 4.4276367 4.4287633 4.4302383 :EIG01131: 4.4345447 4.4352588 4.4413018 4.4435595 4.4451069 :EIG01136: 4.4506194 4.4509969 4.4510333 4.4530956 4.4609770 :EIG01141: 4.4631182 4.4647791 4.4654350 4.4668643 4.4714246 :EIG01146: 4.4723606 4.4741507 4.4795455 4.4885695 4.4929843 :EIG01151: 4.4948242 4.4960403 4.5011954 4.5018407 4.5058325 :EIG01156: 4.5063470 4.5150133 4.5163020 4.5196043 4.5213672 :EIG01161: 4.5225364 4.5389909 4.5394351 4.5408531 4.5445123 :EIG01166: 4.5479442 4.5531602 4.5583910 4.5598495 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.265318 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9824 5.057314.0457 1.0352 1.0352 1.0326 0.6821 1.2634 0.7048 1.2891 1.2893 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: 2.0255 -6.1664 5.8370 -3.0930 0.2318 -0.3662 14.0013 -3.6507 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 0.2180 0.1454 0.2391 4.8255 0.4464 0.0444 0.2736 QXX QXY QYY QZZ UP TO R :VZZ001: 0.01214 -0.00306 0.00477 -0.01691 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.265317 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.057314.0457 1.0352 1.0352 1.0326 0.6821 1.2634 0.7048 1.2891 1.2892 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: 2.0255 -6.1666 5.8370 -3.0930 0.2320 -0.3659 14.0013 -3.6508 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: 0.1454 0.2186 0.1454 0.2389 4.8252 0.4464 0.0444 0.2731 QXX QXY QYY QZZ UP TO R :VZZ002: 0.01299 0.00180 0.00251 -0.01550 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504413 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8999 5.2147 -0.5880 0.0116 -0.3697 0.0017 -0.4935 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: 0.0325 0.3175 0.1662 0.3194 0.1491 0.3033 0.0123 0.3028 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09680 -3.28415 3.11570 -6.21250 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504084 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9000 5.2149 -0.5882 0.0118 -0.3633 0.0017 -0.4920 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0327 0.3177 0.1659 0.3194 0.1484 0.3029 0.0123 0.3024 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09821 -3.25689 3.08899 -6.18720 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504347 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9459 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8998 5.2147 -0.5879 0.0116 -0.3705 0.0017 -0.4931 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: 0.0325 0.3173 0.1662 0.3193 0.1491 0.3034 0.0123 0.3026 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09852 3.28396 3.11449 -6.21301 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504197 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9135 -1.9002 5.2150 -0.5883 0.0118 -0.3630 0.0017 -0.4927 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: 0.0327 0.3177 0.1659 0.3198 0.1485 0.3030 0.0123 0.3023 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09995 3.25582 3.08701 -6.18697 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481483 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6400 -0.6872 0.1216 -0.1707 0.0027 -1.2054 0.0007 -1.6222 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: 0.0328 0.2369 3.6692 0.2854 0.0110 0.3998 0.0026 0.4122 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67660 -0.04981 -3.69469 7.37129 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481471 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7907 0.0137 0.0033 1.3122 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1217 -0.1707 0.0027 -1.2086 0.0007 -1.6172 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: 0.0329 0.2368 3.6689 0.2829 0.0110 0.3993 0.0026 0.4118 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66546 -0.07810 -3.65687 7.32234 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481483 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7907 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6400 -0.6871 0.1215 -0.1708 0.0027 -1.2052 0.0007 -1.6217 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: 0.0328 0.2369 3.6693 0.2850 0.0110 0.3995 0.0026 0.4120 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67740 0.07828 -3.69381 7.37120 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481417 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1221 -0.1702 0.0027 -1.2087 0.0007 -1.6175 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: 0.0329 0.2377 3.6685 0.2832 0.0110 0.3996 0.0026 0.4119 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66320 0.05177 -3.65881 7.32201 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611538 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8956 0.0362 0.0092 1.2999 1.2999 1.3864 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7968 0.2683 -0.1397 0.0067 -1.5533 0.0017 -2.3152 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: 0.0350 0.2722 3.6273 0.2910 0.0295 0.4531 0.0076 0.4185 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10307 8.35154 3.10242 -6.20549 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611585 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8956 0.0362 0.0092 1.2999 1.2999 1.3864 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7969 0.2688 -0.1394 0.0067 -1.5532 0.0017 -2.3161 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: 0.0349 0.2720 3.6268 0.2909 0.0295 0.4531 0.0076 0.4185 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10346 8.35119 3.10270 -6.20616 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.019777 :SUM : SUM OF EIGENVALUES = -751.212015149 :XSUM : SUM OF EIGENVALUES = -751.728049215 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3447725969 Phidc= 94.0868914647 Eimp-TrlogGimp= -43.1829052697 Tr(Sigma*G)/2-Phidc= -50.7421188677 = 17.5639326214 sum_i Sigma_oo(i)*n(i)/2= 43.5865764682 *n/2= 44.3039094435 :EORB -29.8358182024 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 18.624148067 0.000000000 0.000000000 18.624148067 :1S 001: 1S -5586.623567727 Ry :2S 001: 2S -975.815393566 Ry :2PP001: 2P* -934.595812727 Ry :2P 001: 2P -814.951180537 Ry :3S 001: 3S -227.535140392 Ry :3PP001: 3P* -209.097445199 Ry :3P 001: 3P -182.898036441 Ry :3DD001: 3D* -152.169755356 Ry :3D 001: 3D -146.509049567 Ry :4S 001: 4S -47.830721582 Ry :4PP001: 4P* -40.054528518 Ry :4P 001: 4P -33.858057627 Ry :4DD001: 4D* -21.126538266 Ry :4D 001: 4D -19.976387975 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.627757201 0.000000000 0.000000000 -17.627757201 :1S 002: 1S -5586.623629515 Ry :2S 002: 2S -975.815463079 Ry :2PP002: 2P* -934.595880341 Ry :2P 002: 2P -814.951249362 Ry :3S 002: 3S -227.535220406 Ry :3PP002: 3P* -209.097524780 Ry :3P 002: 3P -182.898116190 Ry :3DD002: 3D* -152.169834361 Ry :3D 002: 3D -146.509128781 Ry :4S 002: 4S -47.830782654 Ry :4PP002: 4P* -40.054588937 Ry :4P 002: 4P -33.858113763 Ry :4DD002: 4D* -21.126592927 Ry :4D 002: 4D -19.976441275 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.629135044 0.000000000 0.000000000 -61.629135044 :1S 003: 1S -1169.797953367 Ry :2S 003: 2S -157.408667249 Ry :2PP003: 2P* -143.146908661 Ry :2P 003: 2P -138.118900527 Ry :3S 003: 3S -23.407676197 Ry :3PP003: 3P* -18.228897893 Ry :3P 003: 3P -17.458140249 Ry :3DD003: 3D* -8.371297671 Ry :3D 003: 3D -8.236805706 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.325404125 0.000000000 0.000000000 -71.325404125 :1S 004: 1S -1169.798120147 Ry :2S 004: 2S -157.408854165 Ry :2PP004: 2P* -143.147093604 Ry :2P 004: 2P -138.119085850 Ry :3S 004: 3S -23.407867909 Ry :3PP004: 3P* -18.229089827 Ry :3P 004: 3P -17.458332459 Ry :3DD004: 3D* -8.371491429 Ry :3D 004: 3D -8.236999569 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.434531523 0.000000000 0.000000000 -61.434531523 :1S 005: 1S -1169.797813044 Ry :2S 005: 2S -157.408535479 Ry :2PP005: 2P* -143.146775417 Ry :2P 005: 2P -138.118767534 Ry :3S 005: 3S -23.407560094 Ry :3PP005: 3P* -18.228781689 Ry :3P 005: 3P -17.458024479 Ry :3DD005: 3D* -8.371181567 Ry :3D 005: 3D -8.236689757 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.092987437 0.000000000 0.000000000 -71.092987437 :1S 006: 1S -1169.798300280 Ry :2S 006: 2S -157.409025771 Ry :2PP006: 2P* -143.147266362 Ry :2P 006: 2P -138.119258412 Ry :3S 006: 3S -23.408033866 Ry :3PP006: 3P* -18.229255724 Ry :3P 006: 3P -17.458498132 Ry :3DD006: 3D* -8.371656469 Ry :3D 006: 3D -8.237164518 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.234766286 0.000000000 0.000000000 -274.234766286 :1S 007: 1S -36.558670459 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.437185286 0.000000000 0.000000000 -273.437185286 :1S 008: 1S -36.558872317 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.226774335 0.000000000 0.000000000 -274.226774335 :1S 009: 1S -36.558691060 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.408573152 0.000000000 0.000000000 -273.408573152 :1S 010: 1S -36.558862141 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.799099345 154.004141704 -154.005913008 -1.162227097 :1S 011: 1S -36.613597195 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.782659457 153.995162901 -153.991649124 1.161276610 :1S 012: 1S -36.613621980 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980429 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.103296 0.000000 5496468.670297 5504170.773592 :RTO002: 2 7702.126931 0.000000 5496468.683424 5504170.810355 :RTO003: 3 163.909184 0.000000 72195.828544 72359.737728 :RTO004: 4 163.931108 0.000000 72195.827499 72359.758607 :RTO005: 5 163.907895 0.000000 72195.827664 72359.735559 :RTO006: 6 163.933580 0.000000 72195.828005 72359.761585 :RTO007: 7 15.100132 0.000000 304.081912 319.182044 :RTO008: 8 15.101321 0.000000 304.081802 319.183123 :RTO009: 9 15.100139 0.000000 304.081940 319.182078 :RTO010: 10 15.101263 0.000000 304.081813 319.183077 :RTO011: 11 14.906661 0.000000 304.063082 318.969744 :RTO012: 12 14.906778 0.000000 304.063117 318.969895 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3420894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2653045 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2653031 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042169 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038881 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041512 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040011 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814832 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814712 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4814829 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814173 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115380 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6115849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01795 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3488656 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2623875 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2624064 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040932 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039667 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041588 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037801 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815626 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815041 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815417 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815085 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114737 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114633 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021983 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021971 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001365 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000495 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000236 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0002138 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000867 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000451 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000759 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000737 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000710 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001427 :DIS : CHARGE DISTANCE ( 0.0021983 for atom 1 spin 1) 0.0003948 :BIG check (qbig,qrms,qtot) 0.733D-03 0.592D-03 0.395D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.062878127687599E-009 56 :PLANE: INTERSTITIAL TOTAL 102.90303 DISTAN 0.387D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.106D-01 % :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.216D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Bounds 0.317D-01 0.200D+00 0.677D+00 0.317D-01 :DIRM : MEMORY 8/8 RESCALE 2.164 RED 1.149 PRED 0.165 NEXT 0.148 :INFO : DMIXM and Projections 0.317D-01 0.148D+00 :DIRP : |BROYD|= 0.714D-03 |PRATT|= 0.355D-03 ANGLE= 135.3 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.926D-03 ANGLE= 116.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3501410 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2623464 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2623680 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040485 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039405 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041630 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037392 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815519 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814844 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815228 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814878 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114575 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114485 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.60666153 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.232 0.000 0.000 -5.232 partial forces :FOR002: 2.ATOM 4.661 0.000 0.000 4.661 partial forces :FOR003: 3.ATOM 4.613 0.000 0.000 -4.613 partial forces :FOR004: 4.ATOM 4.778 0.000 0.000 -4.778 partial forces :FOR005: 5.ATOM 4.684 0.000 0.000 -4.684 partial forces :FOR006: 6.ATOM 4.862 0.000 0.000 -4.862 partial forces :FOR007: 7.ATOM 90.122 0.000 0.000 90.122 partial forces :FOR008: 8.ATOM 89.296 0.000 0.000 89.296 partial forces :FOR009: 9.ATOM 90.220 0.000 0.000 90.220 partial forces :FOR010: 10.ATOM 89.366 0.000 0.000 89.366 partial forces :FOR011: 11.ATOM 79.018 -55.873 55.873 0.485 partial forces :FOR012: 12.ATOM 78.981 -55.849 55.847 -0.355 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.232 partial forces :FCA002: 2.ATOM 0.000 0.000 4.661 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.613 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.778 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.684 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.862 partial forces :FCA007: 7.ATOM 0.000 0.000 90.122 partial forces :FCA008: 8.ATOM 0.000 0.000 89.296 partial forces :FCA009: 9.ATOM 0.000 0.000 90.220 partial forces :FCA010: 10.ATOM 0.000 0.000 89.366 partial forces :FCA011: 11.ATOM -55.873 55.873 0.485 partial forces :FCA012: 12.ATOM -55.849 55.847 -0.355 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.231825347 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.660921532 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.613296252 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.777616988 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.683978796 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.861926400 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.122202234 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.296264898 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.219663144 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.365554580 partial forces :FGL011: 11.ATOM -55.873361830 55.873489868 0.484575275 partial forces :FGL012: 12.ATOM -55.848710753 55.846769226 -0.355170036 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84053E-01 :EFG001: EFG = -0.53701 *10**21 V / m**2 V20 TOT/SRF= -0.46506 -0.09865 V22 TOT/SRF= 0.00343 0.00004 V22M TOT/SRF= -0.00310 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27194 -0.00310 0.00000 0.27313 0.00000 0.00000 -0.00310 0.26507 0.00000 0.00000 0.26388 0.00000 0.00000 0.00000 -0.53701 0.00000 0.00000 -0.53701 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 = 0.01724 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84048E-01 :EFG002: EFG = -0.53668 *10**21 V / m**2 V20 TOT/SRF= -0.46478 -0.09865 V22 TOT/SRF= 0.00462 0.00001 V22M TOT/SRF= 0.00209 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27296 0.00209 0.00000 0.27341 0.00000 0.00000 0.00209 0.26372 0.00000 0.00000 0.26327 0.00000 0.00000 0.00000 -0.53668 0.00000 0.00000 -0.53668 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2159 0.0000 0.2159 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 12.2 :ETA002: ASYMM. ETA = 0.01890 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25191E+00 :EFG003: EFG = 6.42151 *10**21 V / m**2 V20 TOT/SRF= -5.39605 -0.03090 V22 TOT/SRF= -0.00925 -0.00007 V22M TOT/SRF= -3.30608 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10616 -3.30608 0.00000 -0.19068 0.00000 0.00000 -3.30608 3.12466 0.00000 0.00000 6.42151 0.00000 0.00000 0.00000 -6.23083 0.00000 0.00000 -6.23083 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9972 0.0000 0.9972 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94061 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25167E+00 :EFG004: EFG = 6.38218 *10**21 V / m**2 V20 TOT/SRF= -5.37626 -0.03092 V22 TOT/SRF= 0.00447 0.00008 V22M TOT/SRF= -3.27820 -0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10845 -3.27820 0.00000 6.38218 0.00000 0.00000 -3.27820 3.09951 0.00000 0.00000 -0.17422 0.00000 0.00000 0.00000 -6.20797 0.00000 0.00000 -6.20797 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 = 0.94541 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25199E+00 :EFG005: EFG = 6.42208 *10**21 V / m**2 V20 TOT/SRF= -5.39740 -0.03091 V22 TOT/SRF= -0.00808 -0.00007 V22M TOT/SRF= 3.30587 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10811 3.30587 0.00000 -0.18969 0.00000 0.00000 3.30587 3.12427 0.00000 0.00000 6.42208 0.00000 0.00000 0.00000 -6.23239 0.00000 0.00000 -6.23239 MAIN DIRECTIONS OF THE EFG 1.0000 0.9976 0.0000 -0.9976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94093 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25162E+00 :EFG006: EFG = 6.38159 *10**21 V / m**2 V20 TOT/SRF= -5.37700 -0.03091 V22 TOT/SRF= 0.00670 0.00009 V22M TOT/SRF= 3.27717 0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11112 3.27717 0.00000 6.38159 0.00000 0.00000 3.27717 3.09771 0.00000 0.00000 -0.17276 0.00000 0.00000 0.00000 -6.20883 0.00000 0.00000 -6.20883 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9980 0.0000 0.9980 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94586 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69545E+00 :EFG007: EFG = 8.06244 *10**21 V / m**2 V20 TOT/SRF= 6.98228 0.56497 V22 TOT/SRF= 0.00784 -0.00002 V22M TOT/SRF= -0.04970 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02338 -0.04970 0.00000 -3.98090 0.00000 0.00000 -0.04970 -4.03907 0.00000 0.00000 -4.08154 0.00000 0.00000 0.00000 8.06244 0.00000 0.00000 8.06244 MAIN DIRECTIONS OF THE EFG 1.0000 0.8546 0.0000 -0.8546 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.5 :ETA007: ASYMM. ETA = 0.01248 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69522E+00 :EFG008: EFG = 8.01302 *10**21 V / m**2 V20 TOT/SRF= 6.93948 0.56453 V22 TOT/SRF= -0.00324 0.00007 V22M TOT/SRF= -0.07875 -0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00976 -0.07875 0.00000 -4.08533 0.00000 0.00000 -0.07875 -4.00327 0.00000 0.00000 -3.92769 0.00000 0.00000 0.00000 8.01302 0.00000 0.00000 8.01302 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9596 0.0000 0.9596 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.8 :ETA008: ASYMM. ETA = 0.01967 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69548E+00 :EFG009: EFG = 8.05990 *10**21 V / m**2 V20 TOT/SRF= 6.98008 0.56493 V22 TOT/SRF= 0.00739 -0.00007 V22M TOT/SRF= 0.07906 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02256 0.07906 0.00000 -3.95055 0.00000 0.00000 0.07906 -4.03734 0.00000 0.00000 -4.10936 0.00000 0.00000 0.00000 8.05990 0.00000 0.00000 8.05990 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9109 0.0000 0.9109 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.3 :ETA009: ASYMM. ETA = 0.01970 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69525E+00 :EFG010: EFG = 8.01055 *10**21 V / m**2 V20 TOT/SRF= 6.93734 0.56453 V22 TOT/SRF= -0.00154 0.00015 V22M TOT/SRF= 0.05174 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00682 0.05174 0.00000 -4.05704 0.00000 0.00000 0.05174 -4.00374 0.00000 0.00000 -3.95352 0.00000 0.00000 0.00000 8.01055 0.00000 0.00000 8.01055 MAIN DIRECTIONS OF THE EFG 1.0000 0.9707 0.0000 -0.9707 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.1 :ETA010: ASYMM. ETA = 0.01292 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54908E+00 :EFG011: EFG = 12.85605 *10**21 V / m**2 V20 TOT/SRF= -5.99373 -0.55168 V22 TOT/SRF= 0.00032 -0.00000 V22M TOT/SRF= 9.39549 0.95617 V21 TOT/SRF= 0.05733 0.00068 V21M TOT/SRF= -0.11391 -0.00156 3.46080 9.39549 0.05733 12.85605 0.00000 0.00000 9.39549 3.46017 -0.11391 0.00000 -6.93570 0.00000 0.05733 -0.11391 -6.92097 0.00000 0.00000 -5.92035 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0841 1.0000 1.0000 0.0870 -0.9995 -0.0029 1.0000 0.1711 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07898 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54906E+00 :EFG012: EFG = 12.85637 *10**21 V / m**2 V20 TOT/SRF= -5.99459 -0.55167 V22 TOT/SRF= 0.00036 -0.00000 V22M TOT/SRF= 9.39533 0.95616 V21 TOT/SRF= -0.05930 -0.00070 V21M TOT/SRF= 0.11152 0.00154 3.46134 9.39533 -0.05930 12.85637 0.00000 0.00000 9.39533 3.46061 0.11152 0.00000 -6.93658 0.00000 -0.05930 0.11152 -6.92195 0.00000 0.00000 -5.91980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 1.0000 1.0000 -0.0865 -0.9996 0.0026 1.0000 -0.1704 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07909 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 23.837171581 0.000000000 0.000000000 -23.837171581 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.111778317 0.000000000 0.000000000 22.111778317 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.315969965 0.000000000 0.000000000 57.315969965 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.866619532 0.000000000 0.000000000 66.866619532 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.999856793 0.000000000 0.000000000 56.999856793 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.500065222 0.000000000 0.000000000 66.500065222 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.266284352 0.000000000 0.000000000 364.266284352 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.648885311 0.000000000 0.000000000 362.648885311 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.387807557 0.000000000 0.000000000 364.387807557 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.698815348 0.000000000 0.000000000 362.698815348 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.821489206 -209.880212407 209.881976781 1.687814266 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.746275271 -209.831384417 209.825698560 -1.522571631 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230566E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230566E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230589E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230589E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506076E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506076E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502827E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502827E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3506093E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3506093E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502774E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502774E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465772E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465772E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490042E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490042E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466588E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466588E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491294E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491294E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346906E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346906E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346882E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346882E-02 :DEN : DENSITY INTEGRAL = -154649.62422989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65276 0.65276 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05629 -1.05623 :VZERO:v0,v0c,v0x 0.18810 0.65276 -0.46465 v5,v5c,v5x 0.18810 0.65276 -0.46465 :VZERY:v0,v0c,v0x -1.99247 -1.05629 -0.93617 v5,v5c,v5x -1.99240 -1.05623 -0.93617 :VZERX:v0,v0c,v0x -0.09588 0.50966 -0.60553 v5,v5c,v5x -0.09588 0.50966 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 160 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 145 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 145 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 160 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 145 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 169 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 175 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9606 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 170 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 175 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 200 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 204 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2723563 -6.2723545 -6.2723529 -6.2723527 -6.2720464 :EIG00006: -6.2720464 -6.2720457 -6.2720456 -3.6591595 -3.6591552 :EIG00011: -3.6591529 -3.6591507 -3.6591455 -3.6591446 -3.6591346 :EIG00016: -3.6591229 -3.6590911 -3.6590840 -3.6590742 -3.6590719 :EIG00021: -3.6590672 -3.6590624 -3.6590555 -3.6590531 -3.6574459 :EIG00026: -3.6574018 -3.6573917 -3.6573689 -3.6573456 -3.6573449 :EIG00031: -3.6573417 -3.6573201 -3.6514208 -3.6514202 -3.6514023 :EIG00036: -3.6513949 -3.6513603 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-0.7857809 -0.7857489 :EIG00116: -0.7856656 -0.7846456 -0.7846299 -0.7845393 -0.7845358 :EIG00121: -0.7255123 -0.7239933 -0.7192746 -0.7192610 -0.7191188 :EIG00126: -0.7178471 -0.7178461 -0.7109048 -0.7015822 -0.6987303 :EIG00131: -0.6987288 -0.6971988 -0.6971977 -0.6971789 -0.6955321 :EIG00136: -0.6949663 -0.6135135 -0.6135120 -0.6107583 -0.6107447 :EIG00141: -0.6058931 -0.6058685 -0.6002741 -0.6002641 -0.5956093 :EIG00146: -0.5955940 -0.5936570 -0.5936118 -0.5914435 -0.5914306 :EIG00151: -0.5899688 -0.5899105 -0.5873190 -0.5873115 -0.5852072 :EIG00156: -0.5850923 -0.5817207 -0.5813313 -0.5810303 -0.5790849 :EIG00161: -0.5756164 -0.5741008 -0.5716581 -0.5707458 -0.5706874 :EIG00166: -0.5703574 -0.5698362 -0.5688065 -0.5686857 -0.5680416 :EIG00171: -0.5677987 -0.5655278 -0.5649300 -0.5635319 -0.5634428 :EIG00176: -0.5621955 -0.5620579 -0.5617778 -0.5617541 -0.5610461 :EIG00181: -0.5489200 -0.5435518 -0.5433240 -0.5420744 -0.0299051 :EIG00186: -0.0298998 -0.0298772 -0.0298749 -0.0247473 -0.0247446 :EIG00191: -0.0247191 -0.0247057 0.0718958 0.0718974 0.0734153 :EIG00196: 0.0734296 0.1554019 0.1554146 0.1564148 0.1564627 :EIG00201: 0.1583976 0.1584376 0.1594237 0.1594313 0.1844927 :EIG00206: 0.1847263 0.1866658 0.1890001 0.1927007 0.1927020 :EIG00211: 0.1962126 0.1962134 0.2040858 0.2043027 0.2049402 :EIG00216: 0.2056794 0.2083374 0.2086944 0.2092686 0.2097068 :EIG00221: 0.2447978 0.2538560 0.2640991 0.2683667 0.2892847 :EIG00226: 0.2894539 0.2897908 0.2899563 0.2905231 0.2908816 :EIG00231: 0.2915215 0.2929803 0.3314048 0.3319182 0.3356739 :EIG00236: 0.3372758 0.3497235 0.3504176 0.3514555 0.3523475 :EIG00241: 0.3586812 0.3587119 0.3616747 0.3617876 0.3617990 :EIG00246: 0.3631496 0.3638118 0.3645351 0.3654664 0.3666204 :EIG00251: 0.3753224 0.3823888 0.3827506 0.3829302 0.3838346 :EIG00256: 0.3843098 0.3904791 0.3944210 0.3957196 0.3965835 :EIG00261: 0.3983020 0.3991564 0.4003476 0.4010965 0.4019234 :EIG00266: 0.4033566 0.4136401 0.4166160 0.4171180 0.4195717 :EIG00271: 0.4216606 0.4220079 0.4229967 0.4232488 0.4258795 :EIG00276: 0.4259454 0.4260100 0.4262480 0.4300139 0.4307027 :EIG00281: 0.4375799 0.4376206 0.4448326 0.4448531 0.5122577 :EIG00286: 0.5123332 0.5194039 0.5195615 0.5287950 0.5290874 :EIG00291: 0.5344844 0.5347327 0.5451640 0.5451667 0.5456800 :EIG00296: 0.5457109 0.6129450 0.6130054 0.6131762 0.6138803 :EIG00301: 0.6151202 0.6160114 0.6162817 0.6165185 0.6868155 :EIG00306: 0.6868235 0.6877263 0.6877524 0.7260552 0.7312788 :EIG00311: 0.7341358 0.7342828 0.7961105 0.8047954 0.8081182 :EIG00316: 0.8182462 0.8195811 0.8290699 0.8373061 0.8377520 :EIG00321: 0.8397082 0.8400024 0.8428656 0.8564248 0.8762866 :EIG00326: 0.8763243 0.8928440 0.8929166 0.9195479 0.9196470 :EIG00331: 0.9197328 0.9364754 0.9431759 0.9437456 0.9458755 :EIG00336: 0.9563962 0.9648692 0.9691197 0.9873679 0.9997127 :EIG00341: 0.9997917 0.9998624 1.0001094 1.0022315 1.0113964 :EIG00346: 1.0241703 1.0256119 1.0258321 1.0266959 1.0276061 :EIG00351: 1.0387519 1.0412644 1.0425249 1.0442472 1.0495127 :EIG00356: 1.0528895 1.0537552 1.0540103 1.0556972 1.0571249 :EIG00361: 1.0573320 1.0573751 1.0574441 1.0586923 1.0639280 :EIG00366: 1.0724811 1.0780979 1.0804199 1.0915260 1.0916163 :EIG00371: 1.1145778 1.1150751 1.1248836 1.1338840 1.1438584 :EIG00376: 1.1499218 1.1626506 1.1636039 1.1812092 1.1842019 :EIG00381: 1.1860782 1.1860906 1.1888837 1.1908900 1.1958993 :EIG00386: 1.1961199 1.2008747 1.2015260 1.2041400 1.2095497 :EIG00391: 1.2105586 1.2122900 1.2133258 1.2178758 1.2199641 :EIG00396: 1.2202526 1.2284552 1.2287167 1.2287942 1.2334208 :EIG00401: 1.2336431 1.2342423 1.2363920 1.2369639 1.2402298 :EIG00406: 1.2482116 1.2504770 1.2534642 1.2843300 1.2844751 :EIG00411: 1.3133183 1.3198697 1.3202814 1.3251892 1.3279505 :EIG00416: 1.3281123 1.3316134 1.3369534 1.3646372 1.3670697 :EIG00421: 1.3710731 1.3760700 1.3788250 1.3792796 1.3793724 :EIG00426: 1.4056133 1.4065041 1.4293027 1.4650837 1.4653290 :EIG00431: 1.4765274 1.4767811 1.4773267 1.4774236 1.4884352 :EIG00436: 1.4894621 1.4986033 1.5119912 1.5142157 1.5230407 :EIG00441: 1.5233725 1.5311005 1.5418212 1.5422994 1.5438666 :EIG00446: 1.5458501 1.5467029 1.5628369 1.5776007 1.5835326 :EIG00451: 1.5911998 1.5942672 1.6023533 1.6027872 1.6041678 :EIG00456: 1.6046073 1.6086931 1.6145129 1.6148616 1.6181968 :EIG00461: 1.6230948 1.6244801 1.6256999 1.6258065 1.6407144 :EIG00466: 1.6431233 1.6599090 1.6638515 1.6741319 1.6862438 :EIG00471: 1.6960508 1.6984248 1.7068204 1.7163366 1.7210241 :EIG00476: 1.7216046 1.7223718 1.7298433 1.7306906 1.7513138 :EIG00481: 1.7598151 1.7643117 1.7700598 1.8000912 1.8145477 :EIG00486: 1.8177872 1.8356695 1.8357609 1.8420407 1.8422593 :EIG00491: 1.8622967 1.8624868 1.8734403 1.8755238 1.8896034 :EIG00496: 1.9007853 1.9008285 1.9106457 1.9153023 1.9204583 :EIG00501: 1.9366108 1.9472111 1.9521924 1.9554807 1.9579738 :EIG00506: 1.9603121 1.9623006 1.9670486 1.9751883 1.9768941 :EIG00511: 1.9769930 2.0042619 2.0174007 2.0231763 2.0246806 :EIG00516: 2.0284559 2.0358953 2.0368664 2.0369525 2.0474040 :EIG00521: 2.0562852 2.0567934 2.0573460 2.0644302 2.0669852 :EIG00526: 2.0696761 2.0722740 2.0725155 2.0787359 2.0805562 :EIG00531: 2.0815447 2.0829018 2.0861250 2.0863777 2.0874310 :EIG00536: 2.0899189 2.0968985 2.0970941 2.1091288 2.1144544 :EIG00541: 2.1200313 2.1288782 2.1349997 2.1374014 2.1387121 :EIG00546: 2.1393169 2.1412395 2.1451428 2.1463720 2.1516452 :EIG00551: 2.1529165 2.1536651 2.1567326 2.1594310 2.1616995 :EIG00556: 2.1621189 2.1635116 2.1689514 2.1693757 2.1698674 :EIG00561: 2.1715881 2.1746749 2.1816545 2.1833999 2.1935089 :EIG00566: 2.1984264 2.1984699 2.2169799 2.2197973 2.2215260 :EIG00571: 2.2309063 2.2412982 2.2483175 2.2494371 2.2892485 :EIG00576: 2.2934182 2.2986295 2.3011699 2.3028729 2.3079418 :EIG00581: 2.3123709 2.3141913 2.3165360 2.3199281 2.3238852 :EIG00586: 2.3263872 2.3443631 2.3469248 2.3550310 2.3583442 :EIG00591: 2.3590789 2.3599595 2.3633284 2.3635492 2.3643548 :EIG00596: 2.3726357 2.3760037 2.3764199 2.3798525 2.3881678 :EIG00601: 2.3907184 2.3953512 2.4037241 2.4049975 2.4085106 :EIG00606: 2.4089877 2.4095171 2.4109642 2.4115066 2.4195248 :EIG00611: 2.4262240 2.4265103 2.4360024 2.4365167 2.4398806 :EIG00616: 2.4401437 2.4420773 2.4424728 2.4484330 2.4507915 :EIG00621: 2.4528886 2.4571316 2.4607374 2.4618506 2.4647977 :EIG00626: 2.4662343 2.4693552 2.4700462 2.4863830 2.4915816 :EIG00631: 2.4936691 2.4950702 2.4980574 2.5009912 2.5184304 :EIG00636: 2.5229502 2.5264849 2.5272681 2.5304841 2.5336421 :EIG00641: 2.5360408 2.5430331 2.5447704 2.5454910 2.5499479 :EIG00646: 2.5526641 2.5588608 2.5595085 2.5613186 2.5631359 :EIG00651: 2.5679391 2.5697292 2.5802506 2.5836457 2.5864294 :EIG00656: 2.5910396 2.6052397 2.6056230 2.6061848 2.6141386 :EIG00661: 2.6186263 2.6249839 2.6378244 2.6386723 2.6474089 :EIG00666: 2.6544607 2.6557192 2.6564999 2.6586514 2.6628426 :EIG00671: 2.6746273 2.6751974 2.6752535 2.6825189 2.6854175 :EIG00676: 2.6870228 2.6875981 2.6889842 2.7176921 2.7229035 :EIG00681: 2.7252851 2.7257674 2.7315941 2.7345204 2.7356536 :EIG00686: 2.7510170 2.7553779 2.7572425 2.7595528 2.7627556 :EIG00691: 2.7662151 2.7663275 2.7665636 2.7671687 2.7687104 :EIG00696: 2.7721958 2.7774575 2.7778085 2.7914556 2.7951054 :EIG00701: 2.7968244 2.8020170 2.8071914 2.8104311 2.8157783 :EIG00706: 2.8168326 2.8196322 2.8301695 2.8309502 2.8313436 :EIG00711: 2.8339808 2.8374290 2.8402021 2.8420037 2.8435010 :EIG00716: 2.8442428 2.8482035 2.8489291 2.8503177 2.8575317 :EIG00721: 2.8604111 2.8618147 2.8704065 2.8789401 2.8874988 :EIG00726: 2.8953744 2.8986435 2.8998748 2.9091615 2.9096200 :EIG00731: 2.9170279 2.9173525 2.9178172 2.9202703 2.9245027 :EIG00736: 2.9247517 2.9279355 2.9350525 2.9439256 2.9506926 :EIG00741: 2.9520071 2.9531931 2.9535204 2.9593231 2.9643524 :EIG00746: 2.9724942 2.9772806 2.9793693 2.9903099 2.9951736 :EIG00751: 3.0067883 3.0223784 3.0272259 3.0285119 3.0307229 :EIG00756: 3.0342991 3.0356216 3.0375310 3.0451288 3.0481915 :EIG00761: 3.0499924 3.0524714 3.0558506 3.0583183 3.0626764 :EIG00766: 3.0711519 3.0721023 3.0816250 3.0826517 3.0856546 :EIG00771: 3.0921934 3.0940371 3.0980893 3.1059899 3.1083306 :EIG00776: 3.1160451 3.1169738 3.1185172 3.1225539 3.1242360 :EIG00781: 3.1252825 3.1321464 3.1329410 3.1413905 3.1447970 :EIG00786: 3.1477003 3.1494100 3.1504384 3.1568674 3.1628474 :EIG00791: 3.1640192 3.1666735 3.1677916 3.1717282 3.1723243 :EIG00796: 3.1738929 3.1760868 3.1825037 3.1856030 3.1868170 :EIG00801: 3.1895172 3.1940038 3.1951215 3.2038735 3.2055598 :EIG00806: 3.2056622 3.2193798 3.2239452 3.2263084 3.2288446 :EIG00811: 3.2307949 3.2376591 3.2434283 3.2443670 3.2456212 :EIG00816: 3.2516715 3.2528894 3.2571764 3.2589195 3.2761480 :EIG00821: 3.2783236 3.2840063 3.2913218 3.2951372 3.2983159 :EIG00826: 3.3054449 3.3128918 3.3171403 3.3300531 3.3569459 :EIG00831: 3.3659013 3.3716801 3.3739047 3.3787877 3.3799243 :EIG00836: 3.3841398 3.3875621 3.3879102 3.3882613 3.3974684 :EIG00841: 3.4016207 3.4025387 3.4110775 3.4124025 3.4146044 :EIG00846: 3.4206634 3.4318182 3.4337536 3.4355608 3.4355835 :EIG00851: 3.4454849 3.4479281 3.4494815 3.4507061 3.4563338 :EIG00856: 3.4586941 3.4588383 3.4643995 3.4668281 3.4694613 :EIG00861: 3.4719604 3.4769709 3.4807304 3.4890431 3.4956120 :EIG00866: 3.4977442 3.5012697 3.5022059 3.5031758 3.5069103 :EIG00871: 3.5083843 3.5083930 3.5136136 3.5155773 3.5207275 :EIG00876: 3.5229957 3.5234801 3.5241782 3.5261126 3.5408396 :EIG00881: 3.5473535 3.5498529 3.5523531 3.5584698 3.5588034 :EIG00886: 3.5622958 3.5663958 3.5678278 3.5760163 3.5765042 :EIG00891: 3.5783184 3.5816338 3.5865277 3.5929708 3.5934493 :EIG00896: 3.6018120 3.6024777 3.6033729 3.6070255 3.6100080 :EIG00901: 3.6100758 3.6132617 3.6136905 3.6140487 3.6205313 :EIG00906: 3.6214571 3.6247522 3.6251534 3.6270337 3.6314048 :EIG00911: 3.6350640 3.6395713 3.6439715 3.6474533 3.6512059 :EIG00916: 3.6532743 3.6590719 3.6626297 3.6688781 3.6695661 :EIG00921: 3.6907600 3.6937372 3.6986443 3.7055265 3.7087915 :EIG00926: 3.7106190 3.7130913 3.7140244 3.7169145 3.7176899 :EIG00931: 3.7235290 3.7266665 3.7326831 3.7343288 3.7433337 :EIG00936: 3.7514675 3.7518059 3.7543571 3.7611535 3.7612276 :EIG00941: 3.7632972 3.7661199 3.7671054 3.7698667 3.7760439 :EIG00946: 3.7779525 3.7797386 3.7809530 3.7884631 3.7905816 :EIG00951: 3.7970698 3.7981198 3.8016101 3.8043478 3.8064357 :EIG00956: 3.8065478 3.8073339 3.8200044 3.8203454 3.8205344 :EIG00961: 3.8232467 3.8238524 3.8278390 3.8304254 3.8415730 :EIG00966: 3.8421155 3.8433825 3.8484213 3.8506044 3.8543371 :EIG00971: 3.8559743 3.8575355 3.8624475 3.8631672 3.8694867 :EIG00976: 3.8707177 3.8737803 3.8741258 3.8784698 3.8798443 :EIG00981: 3.8840071 3.8863663 3.8897989 3.8927848 3.8932485 :EIG00986: 3.8976980 3.9059587 3.9119583 3.9137307 3.9157898 :EIG00991: 3.9162617 3.9173848 3.9200200 3.9210016 3.9232559 :EIG00996: 3.9233561 3.9346717 3.9364924 3.9400465 3.9400599 :EIG01001: 3.9401805 3.9473441 3.9501750 3.9544677 3.9572660 :EIG01006: 3.9641038 3.9665928 3.9675214 3.9732491 3.9742653 :EIG01011: 3.9765257 3.9785750 3.9811357 3.9815541 3.9824847 :EIG01016: 3.9925044 3.9944161 3.9982833 3.9992500 4.0174962 :EIG01021: 4.0187246 4.0192365 4.0219797 4.0236295 4.0264980 :EIG01026: 4.0293139 4.0339950 4.0363374 4.0458668 4.0500953 :EIG01031: 4.0511733 4.0521522 4.0579507 4.0624556 4.0631759 :EIG01036: 4.0675390 4.0743665 4.0748801 4.0821897 4.0844071 :EIG01041: 4.0864087 4.0875591 4.0878897 4.0912041 4.0946413 :EIG01046: 4.1040793 4.1075530 4.1097635 4.1106337 4.1106605 :EIG01051: 4.1177951 4.1254643 4.1288399 4.1346169 4.1443272 :EIG01056: 4.1462280 4.1493884 4.1548047 4.1594266 4.1656357 :EIG01061: 4.1704759 4.1746896 4.1803094 4.1821142 4.1840016 :EIG01066: 4.1900301 4.1920702 4.1954432 4.1978589 4.1986203 :EIG01071: 4.2051565 4.2095615 4.2142087 4.2159989 4.2201047 :EIG01076: 4.2207434 4.2212746 4.2380159 4.2496562 4.2499906 :EIG01081: 4.2590392 4.2646984 4.2660633 4.2702828 4.2728795 :EIG01086: 4.2765370 4.2771230 4.2809122 4.2855243 4.2885351 :EIG01091: 4.2906208 4.2945115 4.2982375 4.2985245 4.3021203 :EIG01096: 4.3033968 4.3051785 4.3202154 4.3251759 4.3302571 :EIG01101: 4.3304313 4.3354557 4.3404891 4.3425347 4.3454141 :EIG01106: 4.3460269 4.3521976 4.3627172 4.3664006 4.3667858 :EIG01111: 4.3681202 4.3719066 4.3758287 4.3812331 4.3829867 :EIG01116: 4.3896830 4.3974432 4.3974522 4.4002825 4.4018978 :EIG01121: 4.4040778 4.4057083 4.4085522 4.4160608 4.4207281 :EIG01126: 4.4253531 4.4270339 4.4276428 4.4287707 4.4302452 :EIG01131: 4.4345514 4.4352647 4.4413091 4.4435658 4.4451137 :EIG01136: 4.4506261 4.4510042 4.4510402 4.4531030 4.4609832 :EIG01141: 4.4631246 4.4647854 4.4654412 4.4668706 4.4714313 :EIG01146: 4.4723672 4.4741573 4.4795525 4.4885763 4.4929907 :EIG01151: 4.4948300 4.4960479 4.5012027 4.5018476 4.5058386 :EIG01156: 4.5063535 4.5150205 4.5163086 4.5196105 4.5213740 :EIG01161: 4.5225425 4.5389974 4.5394410 4.5408589 4.5445183 :EIG01166: 4.5479509 4.5531667 4.5583978 4.5598563 4.5607261 :EIG01171: 4.5643423 4.5686907 4.5734249 4.5811700 4.5828593 :EIG01176: 4.5843938 4.5885274 4.5887954 4.5907227 4.5939175 :EIG01181: 4.5992915 4.6036039 4.6047730 4.6086812 4.6087363 :EIG01186: 4.6141141 4.6144726 4.6220379 4.6249725 4.6262291 :EIG01191: 4.6268224 4.6326751 4.6346536 4.6348792 4.6357221 :EIG01196: 4.6377053 4.6470866 4.6475307 4.6492340 4.6502919 :EIG01201: 4.6533622 4.6613756 4.6672587 4.6690139 4.6776430 :EIG01206: 4.6780325 4.6785395 4.6848222 4.6905523 4.6913493 :EIG01211: 4.6920874 4.7037391 4.7094951 4.7144139 4.7201811 :EIG01216: 4.7211071 4.7244644 4.7265328 4.7286926 4.7323999 :EIG01221: 4.7363893 4.7377463 4.7410206 4.7436176 4.7443630 :EIG01226: 4.7484144 4.7577151 4.7604989 4.7625011 4.7634838 :EIG01231: 4.7721280 4.7721430 4.7751849 4.7788123 4.7789795 :EIG01236: 4.7857015 4.7865215 4.7875997 4.7975875 4.7992413 :EIG01241: 4.8088730 4.8128817 4.8152865 4.8169426 4.8355225 :EIG01246: 4.8380369 4.8389991 4.8458608 4.8464765 4.8513245 :EIG01251: 4.8542287 4.8602975 4.8742830 4.8766128 4.8847044 :EIG01256: 4.8880410 4.8894070 4.8906988 4.8930377 4.8935441 :EIG01261: 4.8980118 4.8987417 4.8995506 4.9010725 4.9097009 :EIG01266: 4.9136814 4.9173579 4.9182523 4.9201685 4.9221080 :EIG01271: 4.9227129 4.9253257 4.9279817 4.9312001 4.9318349 :EIG01276: 4.9324115 4.9345526 4.9396236 4.9490193 4.9491280 :EIG01281: 4.9515259 4.9544197 4.9546725 4.9603763 4.9610400 :EIG01286: 4.9686328 4.9730793 4.9747974 4.9749088 4.9793246 :EIG01291: 4.9829360 4.9849528 4.9921263 4.9931681 4.9962222 :EIG01296: 4.9972964 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2723563 -6.2723563 -6.2723545 -6.2723545 -6.2723529 -6.2723529 -6.2723527 -6.2723527 -6.2720464 -6.2720464 -6.2720464 -6.2720464 -6.2720457 -6.2720457 -6.2720456 -6.2720456 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.262584 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9824 5.054514.0457 1.0352 1.0352 1.0326 0.6821 1.2627 0.7047 1.2881 1.2883 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: 2.0258 -6.1657 5.8367 -3.0931 0.2953 -0.2924 14.0010 -3.6508 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: 0.1451 0.2160 0.1456 0.2427 4.7593 0.4467 0.0447 0.2732 QXX QXY QYY QZZ UP TO R :VZZ001: 0.00670 -0.00300 -0.00061 -0.00609 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.262581 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.054514.0457 1.0352 1.0352 1.0326 0.6821 1.2627 0.7047 1.2881 1.2883 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: 2.0257 -6.1660 5.8367 -3.0931 0.2947 -0.2930 14.0010 -3.6508 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: 0.1452 0.2150 0.1457 0.2430 4.7598 0.4466 0.0447 0.2732 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00778 0.00184 -0.00289 -0.00489 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504447 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8998 5.2141 -0.5881 0.0113 -0.3797 0.0017 -0.5063 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: 0.0325 0.3177 0.1668 0.3207 0.1495 0.3032 0.0124 0.3031 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09673 -3.28454 3.11588 -6.21261 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504069 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9001 5.2143 -0.5883 0.0116 -0.3690 0.0017 -0.5039 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: 0.0327 0.3162 0.1665 0.3201 0.1487 0.3025 0.0124 0.3033 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09834 -3.25729 3.08888 -6.18723 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504361 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9459 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8997 5.2140 -0.5879 0.0112 -0.3807 0.0017 -0.5056 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: 0.0325 0.3178 0.1669 0.3206 0.1495 0.3031 0.0123 0.3032 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09835 3.28433 3.11453 -6.21288 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504185 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9002 5.2143 -0.5884 0.0116 -0.3681 0.0017 -0.5047 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: 0.0327 0.3162 0.1665 0.3203 0.1487 0.3024 0.0124 0.3028 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09995 3.25621 3.08681 -6.18676 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481471 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6401 -0.6871 0.1230 -0.1685 0.0028 -1.1769 0.0007 -1.5857 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: 0.0327 0.2363 3.6677 0.2851 0.0109 0.4062 0.0026 0.4181 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67619 -0.04985 -3.69453 7.37072 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481490 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7907 0.0137 0.0033 1.3122 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6401 -0.6873 0.1230 -0.1688 0.0028 -1.1811 0.0007 -1.5835 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0328 0.2305 3.6677 0.2815 0.0109 0.4051 0.0026 0.4180 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66533 -0.07806 -3.65651 7.32184 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481487 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7907 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6401 -0.6871 0.1223 -0.1694 0.0028 -1.1787 0.0007 -1.5878 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0328 0.2352 3.6684 0.2851 0.0110 0.4057 0.0026 0.4178 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67750 0.07824 -3.69373 7.37122 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481424 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6402 -0.6873 0.1236 -0.1680 0.0028 -1.1798 0.0007 -1.5818 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: 0.0327 0.2318 3.6671 0.2812 0.0109 0.4056 0.0026 0.4182 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66310 0.05181 -3.65897 7.32207 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611600 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8957 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7968 0.2398 -0.1537 0.0071 -1.4596 0.0017 -2.2207 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: 0.0349 0.2687 3.6559 0.2929 0.0291 0.4514 0.0075 0.4140 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10504 8.35063 3.10441 -6.20944 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611649 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6672 3.8957 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7968 0.2396 -0.1539 0.0071 -1.4600 0.0017 -2.2209 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: 0.0349 0.2691 3.6561 0.2928 0.0291 0.4516 0.0075 0.4141 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10544 8.35025 3.10467 -6.21011 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 599.991970 :SUM : SUM OF EIGENVALUES = -751.219967072 :XSUM : SUM OF EIGENVALUES = -751.764816297 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3419355066 Phidc= 94.0404980199 Eimp-TrlogGimp= -43.0909726504 Tr(Sigma*G)/2-Phidc= -50.6985625133 = 17.5634322608 sum_i Sigma_oo(i)*n(i)/2= 43.5833343601 *n/2= 44.2808020574 :EORB -29.8102075362 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 18.604441244 0.000000000 0.000000000 18.604441244 :1S 001: 1S -5586.623530888 Ry :2S 001: 2S -975.815358785 Ry :2PP001: 2P* -934.595777570 Ry :2P 001: 2P -814.951145635 Ry :3S 001: 3S -227.535108832 Ry :3PP001: 3P* -209.097413326 Ry :3P 001: 3P -182.898005108 Ry :3DD001: 3D* -152.169723251 Ry :3D 001: 3D -146.509017609 Ry :4S 001: 4S -47.830700239 Ry :4PP001: 4P* -40.054507327 Ry :4P 001: 4P -33.858037921 Ry :4DD001: 4D* -21.126518992 Ry :4D 001: 4D -19.976369172 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.520167567 0.000000000 0.000000000 -17.520167567 :1S 002: 1S -5586.623583517 Ry :2S 002: 2S -975.815418769 Ry :2PP002: 2P* -934.595835673 Ry :2P 002: 2P -814.951204931 Ry :3S 002: 3S -227.535180330 Ry :3PP002: 3P* -209.097484275 Ry :3P 002: 3P -182.898076448 Ry :3DD002: 3D* -152.169793477 Ry :3D 002: 3D -146.509088102 Ry :4S 002: 4S -47.830757149 Ry :4PP002: 4P* -40.054563625 Ry :4P 002: 4P -33.858090465 Ry :4DD002: 4D* -21.126570124 Ry :4D 002: 4D -19.976419096 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.866134873 0.000000000 0.000000000 -61.866134873 :1S 003: 1S -1169.797999779 Ry :2S 003: 2S -157.408710250 Ry :2PP003: 2P* -143.146952214 Ry :2P 003: 2P -138.118943985 Ry :3S 003: 3S -23.407713975 Ry :3PP003: 3P* -18.228935689 Ry :3P 003: 3P -17.458177891 Ry :3DD003: 3D* -8.371335331 Ry :3D 003: 3D -8.236843308 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.579180415 0.000000000 0.000000000 -71.579180415 :1S 004: 1S -1169.798143459 Ry :2S 004: 2S -157.408875488 Ry :2PP004: 2P* -143.147115256 Ry :2P 004: 2P -138.119107446 Ry :3S 004: 3S -23.407885900 Ry :3PP004: 3P* -18.229107830 Ry :3P 004: 3P -17.458350363 Ry :3DD004: 3D* -8.371509361 Ry :3D 004: 3D -8.237017464 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.636713158 0.000000000 0.000000000 -61.636713158 :1S 005: 1S -1169.797777859 Ry :2S 005: 2S -157.408501439 Ry :2PP005: 2P* -143.146741203 Ry :2P 005: 2P -138.118733350 Ry :3S 005: 3S -23.407527517 Ry :3PP005: 3P* -18.228749106 Ry :3P 005: 3P -17.457991938 Ry :3DD005: 3D* -8.371149028 Ry :3D 005: 3D -8.236657234 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.314573463 0.000000000 0.000000000 -71.314573463 :1S 006: 1S -1169.798328986 Ry :2S 006: 2S -157.409051792 Ry :2PP006: 2P* -143.147292815 Ry :2P 006: 2P -138.119284791 Ry :3S 006: 3S -23.408055873 Ry :3PP006: 3P* -18.229277744 Ry :3P 006: 3P -17.458520031 Ry :3DD006: 3D* -8.371678369 Ry :3D 006: 3D -8.237186373 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.227480448 0.000000000 0.000000000 -274.227480448 :1S 007: 1S -36.558674916 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.433077194 0.000000000 0.000000000 -273.433077194 :1S 008: 1S -36.558894313 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.228767126 0.000000000 0.000000000 -274.228767126 :1S 009: 1S -36.558693995 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.406027591 0.000000000 0.000000000 -273.406027591 :1S 010: 1S -36.558874142 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.813605298 154.014267249 -154.016205758 -1.174947101 :1S 011: 1S -36.613603540 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.789900505 154.000358847 -153.996659981 1.165740822 :1S 012: 1S -36.613628043 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980429 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.112951 0.000000 5496468.657959 5504170.770910 :RTO002: 2 7702.103553 0.000000 5496468.667209 5504170.770762 :RTO003: 3 163.910096 0.000000 72195.828860 72359.738956 :RTO004: 4 163.931530 0.000000 72195.827696 72359.759226 :RTO005: 5 163.907681 0.000000 72195.827570 72359.735251 :RTO006: 6 163.934145 0.000000 72195.828250 72359.762396 :RTO007: 7 15.100120 0.000000 304.081912 319.182032 :RTO008: 8 15.101358 0.000000 304.081813 319.183171 :RTO009: 9 15.100241 0.000000 304.081948 319.182189 :RTO010: 10 15.101268 0.000000 304.081824 319.183092 :RTO011: 11 14.906896 0.000000 304.063094 318.969990 :RTO012: 12 14.907038 0.000000 304.063129 318.970167 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3351025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2625708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2625677 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042511 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038728 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041658 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039892 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814711 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814895 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4814874 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814237 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115998 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116492 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1479.99025 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3501410 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2623464 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2623680 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040485 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039405 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041630 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037392 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815519 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814844 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815228 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814878 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114575 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114485 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001961 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002084 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000508 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000276 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0002415 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000817 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000790 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000859 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000553 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001736 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002455 :DIS : CHARGE DISTANCE ( 0.0004031 for atom 1 spin 1) 0.0001620 :BIG check (qbig,qrms,qtot) 0.134D-03 0.135D-03 0.162D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.827748048240541E-009 56 :PLANE: INTERSTITIAL TOTAL 102.90524 DISTAN 0.233D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.444D-02 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.214D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Bounds 0.635D-01 0.200D+00 0.240D+00 0.635D-01 :DIRM : MEMORY 8/8 RESCALE 2.143 RED 0.448 PRED 0.148 NEXT 0.417 :INFO : DMIXM and Projections 0.635D-01 0.417D+00 :DIRP : |BROYD|= 0.904D-03 |PRATT|= 0.422D-03 ANGLE= 99.7 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.829D-03 ANGLE= 100.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3517727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2622012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2622262 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040631 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039157 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041325 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037028 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815528 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814840 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815245 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814771 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114483 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114402 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.59245695 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.233 0.000 0.000 -5.233 partial forces :FOR002: 2.ATOM 4.592 0.000 0.000 4.592 partial forces :FOR003: 3.ATOM 4.550 0.000 0.000 -4.550 partial forces :FOR004: 4.ATOM 4.713 0.000 0.000 -4.713 partial forces :FOR005: 5.ATOM 4.637 0.000 0.000 -4.637 partial forces :FOR006: 6.ATOM 4.815 0.000 0.000 -4.815 partial forces :FOR007: 7.ATOM 90.039 0.000 0.000 90.039 partial forces :FOR008: 8.ATOM 89.216 0.000 0.000 89.216 partial forces :FOR009: 9.ATOM 90.159 0.000 0.000 90.159 partial forces :FOR010: 10.ATOM 89.293 0.000 0.000 89.293 partial forces :FOR011: 11.ATOM 79.008 -55.866 55.866 0.513 partial forces :FOR012: 12.ATOM 78.956 -55.831 55.829 -0.357 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.233 partial forces :FCA002: 2.ATOM 0.000 0.000 4.592 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.550 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.713 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.637 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.815 partial forces :FCA007: 7.ATOM 0.000 0.000 90.039 partial forces :FCA008: 8.ATOM 0.000 0.000 89.216 partial forces :FCA009: 9.ATOM 0.000 0.000 90.159 partial forces :FCA010: 10.ATOM 0.000 0.000 89.293 partial forces :FCA011: 11.ATOM -55.866 55.866 0.513 partial forces :FCA012: 12.ATOM -55.831 55.829 -0.357 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.232730337 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.591610750 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.550164908 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.712560883 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.636856365 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.814508241 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.038803904 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.215808117 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.159040431 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.292787757 partial forces :FGL011: 11.ATOM -55.865945158 55.865771023 0.512867165 partial forces :FGL012: 12.ATOM -55.831025570 55.829038579 -0.356830809 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84098E-01 :EFG001: EFG = -0.54125 *10**21 V / m**2 V20 TOT/SRF= -0.46874 -0.09868 V22 TOT/SRF= 0.00351 0.00003 V22M TOT/SRF= -0.00326 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27413 -0.00326 0.00000 0.27542 0.00000 0.00000 -0.00326 0.26712 0.00000 0.00000 0.26583 0.00000 0.00000 0.00000 -0.54125 0.00000 0.00000 -0.54125 MAIN DIRECTIONS OF THE EFG 1.0000 0.3934 0.0000 -0.3934 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 21.5 :ETA001: ASYMM. ETA = 0.01771 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84090E-01 :EFG002: EFG = -0.54077 *10**21 V / m**2 V20 TOT/SRF= -0.46832 -0.09868 V22 TOT/SRF= 0.00478 0.00002 V22M TOT/SRF= 0.00205 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27516 0.00205 0.00000 0.27558 0.00000 0.00000 0.00205 0.26561 0.00000 0.00000 0.26519 0.00000 0.00000 0.00000 -0.54077 0.00000 0.00000 -0.54077 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2056 0.0000 0.2056 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 11.6 :ETA002: ASYMM. ETA = 0.01922 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25196E+00 :EFG003: EFG = 6.42159 *10**21 V / m**2 V20 TOT/SRF= -5.39605 -0.03090 V22 TOT/SRF= -0.00934 -0.00007 V22M TOT/SRF= -3.30617 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10606 -3.30617 0.00000 -0.19077 0.00000 0.00000 -3.30617 3.12475 0.00000 0.00000 6.42159 0.00000 0.00000 0.00000 -6.23082 0.00000 0.00000 -6.23082 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9972 0.0000 0.9972 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94058 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25171E+00 :EFG004: EFG = 6.38217 *10**21 V / m**2 V20 TOT/SRF= -5.37622 -0.03091 V22 TOT/SRF= 0.00456 0.00008 V22M TOT/SRF= -3.27820 -0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10853 -3.27820 0.00000 6.38217 0.00000 0.00000 -3.27820 3.09940 0.00000 0.00000 -0.17424 0.00000 0.00000 0.00000 -6.20793 0.00000 0.00000 -6.20793 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 = 0.94540 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25198E+00 :EFG005: EFG = 6.42218 *10**21 V / m**2 V20 TOT/SRF= -5.39734 -0.03092 V22 TOT/SRF= -0.00812 -0.00007 V22M TOT/SRF= 3.30601 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10803 3.30601 0.00000 -0.18986 0.00000 0.00000 3.30601 3.12428 0.00000 0.00000 6.42218 0.00000 0.00000 0.00000 -6.23231 0.00000 0.00000 -6.23231 MAIN DIRECTIONS OF THE EFG 1.0000 0.9975 0.0000 -0.9975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94087 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25161E+00 :EFG006: EFG = 6.38159 *10**21 V / m**2 V20 TOT/SRF= -5.37695 -0.03092 V22 TOT/SRF= 0.00674 0.00009 V22M TOT/SRF= 3.27720 0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11112 3.27720 0.00000 6.38159 0.00000 0.00000 3.27720 3.09764 0.00000 0.00000 -0.17283 0.00000 0.00000 0.00000 -6.20876 0.00000 0.00000 -6.20876 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9979 0.0000 0.9979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94584 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69550E+00 :EFG007: EFG = 8.06310 *10**21 V / m**2 V20 TOT/SRF= 6.98285 0.56500 V22 TOT/SRF= 0.00819 -0.00002 V22M TOT/SRF= -0.04984 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02336 -0.04984 0.00000 -3.98105 0.00000 0.00000 -0.04984 -4.03974 0.00000 0.00000 -4.08206 0.00000 0.00000 0.00000 8.06310 0.00000 0.00000 8.06310 MAIN DIRECTIONS OF THE EFG 1.0000 0.8491 0.0000 -0.8491 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.3 :ETA007: ASYMM. ETA = 0.01253 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69528E+00 :EFG008: EFG = 8.01402 *10**21 V / m**2 V20 TOT/SRF= 6.94034 0.56457 V22 TOT/SRF= -0.00356 0.00008 V22M TOT/SRF= -0.07882 -0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01057 -0.07882 0.00000 -4.08591 0.00000 0.00000 -0.07882 -4.00345 0.00000 0.00000 -3.92810 0.00000 0.00000 0.00000 8.01402 0.00000 0.00000 8.01402 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9559 0.0000 0.9559 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.7 :ETA008: ASYMM. ETA = 0.01969 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69547E+00 :EFG009: EFG = 8.06078 *10**21 V / m**2 V20 TOT/SRF= 6.98084 0.56495 V22 TOT/SRF= 0.00770 -0.00006 V22M TOT/SRF= 0.07910 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02269 0.07910 0.00000 -3.95091 0.00000 0.00000 0.07910 -4.03809 0.00000 0.00000 -4.10986 0.00000 0.00000 0.00000 8.06078 0.00000 0.00000 8.06078 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9074 0.0000 0.9074 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.2 :ETA009: ASYMM. ETA = 0.01972 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69523E+00 :EFG010: EFG = 8.01173 *10**21 V / m**2 V20 TOT/SRF= 6.93837 0.56457 V22 TOT/SRF= -0.00182 0.00014 V22M TOT/SRF= 0.05182 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00769 0.05182 0.00000 -4.05772 0.00000 0.00000 0.05182 -4.00405 0.00000 0.00000 -3.95401 0.00000 0.00000 0.00000 8.01173 0.00000 0.00000 8.01173 MAIN DIRECTIONS OF THE EFG 1.0000 0.9655 0.0000 -0.9655 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.0 :ETA010: ASYMM. ETA = 0.01294 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54908E+00 :EFG011: EFG = 12.85639 *10**21 V / m**2 V20 TOT/SRF= -5.99225 -0.55169 V22 TOT/SRF= 0.00031 -0.00000 V22M TOT/SRF= 9.39667 0.95624 V21 TOT/SRF= 0.05697 0.00068 V21M TOT/SRF= -0.11469 -0.00157 3.45994 9.39667 0.05697 12.85639 0.00000 0.00000 9.39667 3.45931 -0.11469 0.00000 -5.92227 0.00000 0.05697 -0.11469 -6.91926 0.00000 0.00000 -6.93412 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0846 1.0000 -0.9995 0.0875 -0.0029 0.1721 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07870 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54906E+00 :EFG012: EFG = 12.85670 *10**21 V / m**2 V20 TOT/SRF= -5.99311 -0.55169 V22 TOT/SRF= 0.00036 -0.00000 V22M TOT/SRF= 9.39651 0.95623 V21 TOT/SRF= -0.05893 -0.00071 V21M TOT/SRF= 0.11229 0.00155 3.46049 9.39651 -0.05893 12.85670 0.00000 0.00000 9.39651 3.45976 0.11229 0.00000 -5.92170 0.00000 -0.05893 0.11229 -6.92025 0.00000 0.00000 -6.93500 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0844 1.0000 -0.9996 -0.0871 0.0027 -0.1714 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07881 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 22.119948062 0.000000000 0.000000000 -22.119948062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.035521250 0.000000000 0.000000000 22.035521250 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.190899944 0.000000000 0.000000000 57.190899944 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.658713792 0.000000000 0.000000000 66.658713792 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.240524547 0.000000000 0.000000000 57.240524547 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.800821974 0.000000000 0.000000000 66.800821974 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.355179471 0.000000000 0.000000000 364.355179471 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.737510116 0.000000000 0.000000000 362.737510116 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.383879032 0.000000000 0.000000000 364.383879032 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.712274477 0.000000000 0.000000000 362.712274477 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.876604561 -209.916589632 209.923679046 1.671140033 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.831120314 -209.894206239 209.881666917 -1.679900729 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230368E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230368E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230400E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230400E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506071E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506071E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502768E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502768E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3506053E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3506053E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502718E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502718E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466468E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466468E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490574E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490574E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467173E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467173E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491728E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491728E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346883E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346883E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346857E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346857E-02 :DEN : DENSITY INTEGRAL = -154649.56177623 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65282 0.65282 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05631 -1.05626 :VZERO:v0,v0c,v0x 0.18816 0.65282 -0.46466 v5,v5c,v5x 0.18816 0.65282 -0.46466 :VZERY:v0,v0c,v0x -1.99249 -1.05631 -0.93618 v5,v5c,v5x -1.99244 -1.05626 -0.93618 :VZERX:v0,v0c,v0x -0.09587 0.50966 -0.60554 v5,v5c,v5x -0.09587 0.50966 -0.60554 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3087 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 159 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1649 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 152 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6559 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3087 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 155 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1649 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 151 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6560 E(BOTTOM)= -3.669 E(TOP)= -3.643 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0003: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 181 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0005: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 172 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 171 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 200 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 207 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 195 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 206 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2724576 -6.2724558 -6.2724542 -6.2724540 -6.2721473 :EIG00006: -6.2721472 -6.2721466 -6.2721465 -3.6592886 -3.6592821 :EIG00011: -3.6592789 -3.6592759 -3.6592729 -3.6592716 -3.6592654 :EIG00016: -3.6592519 -3.6591929 -3.6591825 -3.6591760 -3.6591747 :EIG00021: -3.6591701 -3.6591626 -3.6591589 -3.6591567 -3.6575699 :EIG00026: -3.6575314 -3.6575224 -3.6574999 -3.6574483 -3.6574434 :EIG00031: -3.6574383 -3.6574165 -3.6515505 -3.6515477 -3.6515348 :EIG00036: -3.6515249 -3.6514604 -3.6514518 -3.6514398 -3.6514333 :EIG00041: -3.6506332 -3.6506216 -3.6506109 -3.6506094 -3.6506057 :EIG00046: -3.6506013 -3.6506003 -3.6505915 -3.6505466 -3.6505304 :EIG00051: -3.6505215 -3.6505194 -3.6505138 -3.6505110 -3.6505083 :EIG00056: -3.6505026 -3.6413898 -3.6413845 -3.6413824 -3.6413785 :EIG00061: -3.6413031 -3.6412998 -3.6412965 -3.6412913 -3.1015165 :EIG00066: -3.1015109 -3.1014899 -3.1014871 -3.1014773 -3.1014721 :EIG00071: -3.1014706 -3.1014683 -3.1000784 -3.1000692 -3.1000547 :EIG00076: -3.1000529 -3.1000519 -3.1000451 -3.1000341 -3.1000205 :EIG00081: -3.0900977 -3.0900786 -3.0900742 -3.0900712 -3.0900104 :EIG00086: -3.0900103 -3.0899969 -3.0899968 -1.9094431 -1.9091421 :EIG00091: -1.9086293 -1.9081666 -1.9052918 -1.9048483 -1.9044366 :EIG00096: -1.9043522 -1.9042600 -1.9042409 -1.9041160 -1.9038984 :EIG00101: -1.9031550 -1.9031532 -1.9031437 -1.9031435 -0.8798796 :EIG00106: -0.8790323 -0.8778502 -0.8770292 -0.8159275 -0.8159257 :EIG00111: -0.8158377 -0.8158347 -0.7858209 -0.7857895 -0.7857592 :EIG00116: -0.7856753 -0.7846547 -0.7846389 -0.7845492 -0.7845457 :EIG00121: -0.7254931 -0.7239742 -0.7192570 -0.7192422 -0.7190985 :EIG00126: -0.7178291 -0.7178280 -0.7108855 -0.7015636 -0.6987099 :EIG00131: -0.6987082 -0.6971792 -0.6971779 -0.6971586 -0.6955129 :EIG00136: -0.6949462 -0.6135002 -0.6134988 -0.6107452 -0.6107316 :EIG00141: -0.6058801 -0.6058554 -0.6002616 -0.6002507 -0.5955975 :EIG00146: -0.5955802 -0.5936444 -0.5935973 -0.5914464 -0.5914009 :EIG00151: -0.5899556 -0.5898969 -0.5873119 -0.5872931 -0.5851946 :EIG00156: -0.5850785 -0.5817082 -0.5813184 -0.5810166 -0.5790717 :EIG00161: -0.5756037 -0.5740876 -0.5716461 -0.5707360 -0.5706740 :EIG00166: -0.5703465 -0.5698245 -0.5687953 -0.5686741 -0.5680293 :EIG00171: -0.5677865 -0.5655160 -0.5649186 -0.5635212 -0.5634316 :EIG00176: -0.5621832 -0.5620458 -0.5617648 -0.5617405 -0.5610320 :EIG00181: -0.5489088 -0.5435403 -0.5433124 -0.5420626 -0.0299351 :EIG00186: -0.0299298 -0.0299076 -0.0299053 -0.0247856 -0.0247829 :EIG00191: -0.0247577 -0.0247443 0.0718733 0.0718750 0.0733925 :EIG00196: 0.0734068 0.1553783 0.1553911 0.1563910 0.1564389 :EIG00201: 0.1583734 0.1584134 0.1593992 0.1594068 0.1844886 :EIG00206: 0.1847212 0.1866594 0.1889924 0.1926961 0.1926974 :EIG00211: 0.1962071 0.1962079 0.2040701 0.2042869 0.2049246 :EIG00216: 0.2056640 0.2083225 0.2086794 0.2092535 0.2096915 :EIG00221: 0.2447940 0.2538510 0.2640901 0.2683535 0.2892587 :EIG00226: 0.2894338 0.2897694 0.2899304 0.2905061 0.2908562 :EIG00231: 0.2914961 0.2929662 0.3314004 0.3319139 0.3356665 :EIG00236: 0.3372686 0.3496958 0.3503895 0.3514259 0.3523151 :EIG00241: 0.3586953 0.3587255 0.3616743 0.3617995 0.3618095 :EIG00246: 0.3631471 0.3638218 0.3645321 0.3654655 0.3666226 :EIG00251: 0.3753182 0.3823801 0.3827380 0.3829226 0.3838254 :EIG00256: 0.3842954 0.3904786 0.3944345 0.3957327 0.3965940 :EIG00261: 0.3983167 0.3991525 0.4003415 0.4010968 0.4019256 :EIG00266: 0.4033443 0.4136493 0.4166350 0.4171347 0.4195874 :EIG00271: 0.4216764 0.4220212 0.4230075 0.4232627 0.4258964 :EIG00276: 0.4259599 0.4260288 0.4262665 0.4300325 0.4307224 :EIG00281: 0.4375965 0.4376366 0.4448483 0.4448682 0.5122452 :EIG00286: 0.5123211 0.5193913 0.5195493 0.5287819 0.5290748 :EIG00291: 0.5344710 0.5347196 0.5451026 0.5451053 0.5456188 :EIG00296: 0.5456497 0.6129026 0.6129628 0.6131337 0.6138377 :EIG00301: 0.6150775 0.6159687 0.6162389 0.6164757 0.6867563 :EIG00306: 0.6867643 0.6876673 0.6876933 0.7260208 0.7312404 :EIG00311: 0.7340943 0.7342406 0.7961286 0.8048133 0.8081257 :EIG00316: 0.8182584 0.8195980 0.8290701 0.8372770 0.8377683 :EIG00321: 0.8396789 0.8399736 0.8428532 0.8564433 0.8763007 :EIG00326: 0.8763383 0.8928583 0.8929308 0.9195629 0.9196617 :EIG00331: 0.9197476 0.9364901 0.9431918 0.9437614 0.9458848 :EIG00336: 0.9564102 0.9648795 0.9691332 0.9873783 0.9997253 :EIG00341: 0.9998043 0.9998750 1.0001221 1.0022374 1.0114066 :EIG00346: 1.0241744 1.0255641 1.0257842 1.0266482 1.0275551 :EIG00351: 1.0387619 1.0412751 1.0425372 1.0442596 1.0495208 :EIG00356: 1.0529019 1.0537685 1.0540239 1.0557075 1.0571362 :EIG00361: 1.0573430 1.0573863 1.0574552 1.0587083 1.0639415 :EIG00366: 1.0724929 1.0781007 1.0804303 1.0915333 1.0916236 :EIG00371: 1.1145859 1.1150832 1.1248971 1.1338966 1.1438705 :EIG00376: 1.1499336 1.1626608 1.1636139 1.1812209 1.1842126 :EIG00381: 1.1860771 1.1861132 1.1888950 1.1909009 1.1959118 :EIG00386: 1.1961324 1.2008862 1.2015374 1.2041561 1.2095637 :EIG00391: 1.2105723 1.2123041 1.2133398 1.2178866 1.2199791 :EIG00396: 1.2202673 1.2284652 1.2287317 1.2288091 1.2334347 :EIG00401: 1.2336569 1.2342536 1.2364013 1.2369703 1.2402405 :EIG00406: 1.2482216 1.2504873 1.2534756 1.2843418 1.2844863 :EIG00411: 1.3133126 1.3198810 1.3202926 1.3252007 1.3279609 :EIG00416: 1.3281241 1.3316106 1.3369646 1.3646499 1.3670822 :EIG00421: 1.3710750 1.3760827 1.3788376 1.3792924 1.3793850 :EIG00426: 1.4056261 1.4065169 1.4293083 1.4650973 1.4653426 :EIG00431: 1.4765068 1.4767603 1.4773054 1.4774023 1.4884491 :EIG00436: 1.4894755 1.4986044 1.5120057 1.5142302 1.5230554 :EIG00441: 1.5233872 1.5311005 1.5418215 1.5423031 1.5438663 :EIG00446: 1.5458519 1.5467116 1.5628348 1.5776022 1.5835394 :EIG00451: 1.5912087 1.5942748 1.6023532 1.6027922 1.6041707 :EIG00456: 1.6046059 1.6086872 1.6145064 1.6148575 1.6181917 :EIG00461: 1.6230889 1.6244751 1.6256975 1.6258044 1.6407187 :EIG00466: 1.6431281 1.6599117 1.6638543 1.6741401 1.6862512 :EIG00471: 1.6960575 1.6984316 1.7068264 1.7163462 1.7210333 :EIG00476: 1.7216133 1.7223801 1.7298482 1.7307010 1.7513175 :EIG00481: 1.7598224 1.7643196 1.7700673 1.8001023 1.8145525 :EIG00486: 1.8177931 1.8356712 1.8357631 1.8420439 1.8422628 :EIG00491: 1.8623023 1.8624928 1.8734444 1.8755267 1.8896092 :EIG00496: 1.9007950 1.9008382 1.9106511 1.9153073 1.9204632 :EIG00501: 1.9366145 1.9472158 1.9521969 1.9554838 1.9579780 :EIG00506: 1.9603158 1.9623039 1.9670518 1.9751933 1.9768995 :EIG00511: 1.9769986 2.0042708 2.0174094 2.0231811 2.0246867 :EIG00516: 2.0284603 2.0359033 2.0368742 2.0369632 2.0474164 :EIG00521: 2.0562913 2.0567991 2.0573568 2.0644416 2.0669969 :EIG00526: 2.0696903 2.0722836 2.0725217 2.0787489 2.0805662 :EIG00531: 2.0815567 2.0829155 2.0861308 2.0863873 2.0874427 :EIG00536: 2.0899280 2.0969061 2.0971085 2.1091390 2.1144654 :EIG00541: 2.1200310 2.1288788 2.1349987 2.1374099 2.1387195 :EIG00546: 2.1393258 2.1412465 2.1451502 2.1463757 2.1516503 :EIG00551: 2.1529260 2.1536641 2.1567451 2.1594403 2.1616935 :EIG00556: 2.1621299 2.1635208 2.1689594 2.1693835 2.1698808 :EIG00561: 2.1715961 2.1746832 2.1816615 2.1834057 2.1935209 :EIG00566: 2.1984323 2.1984750 2.2169908 2.2198047 2.2215331 :EIG00571: 2.2309086 2.2413106 2.2483285 2.2494480 2.2892634 :EIG00576: 2.2934251 2.2986386 2.3011774 2.3028823 2.3079494 :EIG00581: 2.3123788 2.3141999 2.3165439 2.3199351 2.3238932 :EIG00586: 2.3263969 2.3443707 2.3469316 2.3550385 2.3583563 :EIG00591: 2.3590912 2.3599704 2.3633369 2.3635619 2.3643635 :EIG00596: 2.3726474 2.3760117 2.3764312 2.3798636 2.3881798 :EIG00601: 2.3907284 2.3953547 2.4037336 2.4050078 2.4085165 :EIG00606: 2.4090012 2.4095253 2.4109732 2.4115211 2.4195346 :EIG00611: 2.4262298 2.4265224 2.4360114 2.4365241 2.4398897 :EIG00616: 2.4401566 2.4420849 2.4424812 2.4484425 2.4507989 :EIG00621: 2.4528963 2.4571358 2.4607434 2.4618587 2.4648048 :EIG00626: 2.4662469 2.4693622 2.4700581 2.4863932 2.4915925 :EIG00631: 2.4936748 2.4950757 2.4980631 2.5009960 2.5184354 :EIG00636: 2.5229605 2.5264848 2.5272732 2.5304925 2.5336530 :EIG00641: 2.5360501 2.5430436 2.5447815 2.5455024 2.5499580 :EIG00646: 2.5526732 2.5588708 2.5595165 2.5613280 2.5631485 :EIG00651: 2.5679522 2.5697373 2.5802619 2.5836551 2.5864394 :EIG00656: 2.5910513 2.6052503 2.6056329 2.6061949 2.6141501 :EIG00661: 2.6186396 2.6249872 2.6378327 2.6386837 2.6474132 :EIG00666: 2.6544695 2.6557277 2.6565058 2.6586561 2.6628539 :EIG00671: 2.6746347 2.6752024 2.6752611 2.6825275 2.6854258 :EIG00676: 2.6870332 2.6876033 2.6889892 2.7176957 2.7229029 :EIG00681: 2.7252885 2.7257702 2.7315986 2.7345233 2.7356581 :EIG00686: 2.7510258 2.7553832 2.7572509 2.7595572 2.7627735 :EIG00691: 2.7662272 2.7663277 2.7665791 2.7671718 2.7687102 :EIG00696: 2.7721937 2.7774596 2.7778133 2.7914536 2.7951056 :EIG00701: 2.7968312 2.8020187 2.8071932 2.8104318 2.8157781 :EIG00706: 2.8168245 2.8196269 2.8301730 2.8309538 2.8313420 :EIG00711: 2.8339857 2.8374311 2.8402001 2.8420029 2.8435039 :EIG00716: 2.8442478 2.8482073 2.8489183 2.8503181 2.8575240 :EIG00721: 2.8604166 2.8618129 2.8704100 2.8789437 2.8875083 :EIG00726: 2.8953778 2.8986445 2.8998813 2.9091624 2.9096227 :EIG00731: 2.9170140 2.9173422 2.9178214 2.9202713 2.9245079 :EIG00736: 2.9247560 2.9279337 2.9350611 2.9439252 2.9506938 :EIG00741: 2.9520182 2.9531945 2.9535224 2.9593205 2.9643487 :EIG00746: 2.9725000 2.9772815 2.9793757 2.9903072 2.9951718 :EIG00751: 3.0067917 3.0223735 3.0272372 3.0285067 3.0307103 :EIG00756: 3.0343030 3.0356305 3.0375386 3.0451279 3.0481918 :EIG00761: 3.0499949 3.0524695 3.0558540 3.0583223 3.0626791 :EIG00766: 3.0711512 3.0721033 3.0816287 3.0826527 3.0856546 :EIG00771: 3.0921941 3.0940378 3.0980858 3.1059931 3.1083315 :EIG00776: 3.1160474 3.1169702 3.1185155 3.1225574 3.1242413 :EIG00781: 3.1252880 3.1321569 3.1329446 3.1413925 3.1448018 :EIG00786: 3.1477031 3.1494149 3.1504369 3.1568681 3.1628444 :EIG00791: 3.1640174 3.1666677 3.1677928 3.1717215 3.1723283 :EIG00796: 3.1738939 3.1760914 3.1825062 3.1855945 3.1868094 :EIG00801: 3.1895193 3.1940067 3.1951242 3.2038766 3.2055629 :EIG00806: 3.2056672 3.2193834 3.2239483 3.2263100 3.2288468 :EIG00811: 3.2307979 3.2376596 3.2434374 3.2443735 3.2456308 :EIG00816: 3.2516778 3.2528943 3.2571870 3.2589294 3.2761508 :EIG00821: 3.2783226 3.2840140 3.2913280 3.2951398 3.2983122 :EIG00826: 3.3054501 3.3129002 3.3171448 3.3300499 3.3569515 :EIG00831: 3.3659058 3.3716778 3.3739045 3.3787819 3.3799212 :EIG00836: 3.3841314 3.3875614 3.3879146 3.3882655 3.3974737 :EIG00841: 3.4016268 3.4025443 3.4110737 3.4123965 3.4146035 :EIG00846: 3.4206690 3.4318215 3.4337570 3.4355588 3.4355899 :EIG00851: 3.4454789 3.4479318 3.4494832 3.4507081 3.4563337 :EIG00856: 3.4587031 3.4588413 3.4644034 3.4668287 3.4694658 :EIG00861: 3.4719648 3.4769745 3.4807377 3.4890476 3.4956220 :EIG00866: 3.4977501 3.5012740 3.5022095 3.5031826 3.5069188 :EIG00871: 3.5083893 3.5084004 3.5136181 3.5155836 3.5207355 :EIG00876: 3.5230001 3.5234845 3.5241898 3.5261155 3.5408486 :EIG00881: 3.5473606 3.5498571 3.5523590 3.5584795 3.5588073 :EIG00886: 3.5622995 3.5663994 3.5678345 3.5760234 3.5765060 :EIG00891: 3.5783221 3.5816401 3.5865320 3.5929753 3.5934565 :EIG00896: 3.6018142 3.6024777 3.6033732 3.6070273 3.6100116 :EIG00901: 3.6100777 3.6132674 3.6136942 3.6140514 3.6205368 :EIG00906: 3.6214650 3.6247553 3.6251518 3.6270463 3.6314135 :EIG00911: 3.6350740 3.6395765 3.6439753 3.6474625 3.6512146 :EIG00916: 3.6532854 3.6590799 3.6626380 3.6688890 3.6695783 :EIG00921: 3.6907643 3.6937424 3.6986404 3.7055338 3.7087871 :EIG00926: 3.7106226 3.7131014 3.7140221 3.7169225 3.7177027 :EIG00931: 3.7235338 3.7266748 3.7326961 3.7343331 3.7433418 :EIG00936: 3.7514817 3.7518135 3.7543689 3.7611590 3.7612358 :EIG00941: 3.7633055 3.7661276 3.7671124 3.7698818 3.7760529 :EIG00946: 3.7779592 3.7797480 3.7809613 3.7884766 3.7905906 :EIG00951: 3.7970789 3.7981275 3.8016181 3.8043545 3.8064442 :EIG00956: 3.8065575 3.8073416 3.8200138 3.8203555 3.8205429 :EIG00961: 3.8232566 3.8238599 3.8278482 3.8304365 3.8415873 :EIG00966: 3.8421236 3.8433959 3.8484279 3.8506190 3.8543492 :EIG00971: 3.8559766 3.8575463 3.8624530 3.8631764 3.8694958 :EIG00976: 3.8707274 3.8737846 3.8741343 3.8784769 3.8798537 :EIG00981: 3.8840138 3.8863721 3.8898065 3.8927917 3.8932595 :EIG00986: 3.8977085 3.9059655 3.9119647 3.9137411 3.9157972 :EIG00991: 3.9162723 3.9173948 3.9200287 3.9210102 3.9232653 :EIG00996: 3.9233649 3.9346819 3.9365013 3.9400556 3.9400689 :EIG01001: 3.9401887 3.9473509 3.9501851 3.9544749 3.9572760 :EIG01006: 3.9641144 3.9666023 3.9675304 3.9732571 3.9742706 :EIG01011: 3.9765348 3.9785827 3.9811478 3.9815605 3.9824914 :EIG01016: 3.9925147 3.9944257 3.9982881 3.9992607 4.0175053 :EIG01021: 4.0187353 4.0192441 4.0219795 4.0236316 4.0265086 :EIG01026: 4.0293168 4.0340020 4.0363477 4.0458684 4.0500957 :EIG01031: 4.0511813 4.0521616 4.0579556 4.0624603 4.0631857 :EIG01036: 4.0675465 4.0743729 4.0748883 4.0821978 4.0844128 :EIG01041: 4.0864155 4.0875652 4.0879005 4.0912088 4.0946459 :EIG01046: 4.1040847 4.1075577 4.1097720 4.1106330 4.1106685 :EIG01051: 4.1177923 4.1254685 4.1288405 4.1346231 4.1443223 :EIG01056: 4.1462314 4.1493944 4.1548095 4.1594231 4.1656348 :EIG01061: 4.1704820 4.1746926 4.1803147 4.1821174 4.1840057 :EIG01066: 4.1900314 4.1920729 4.1954483 4.1978637 4.1986197 :EIG01071: 4.2051591 4.2095644 4.2142151 4.2160071 4.2201033 :EIG01076: 4.2207486 4.2212817 4.2380214 4.2496610 4.2499957 :EIG01081: 4.2590446 4.2647033 4.2660690 4.2702848 4.2728857 :EIG01086: 4.2765419 4.2771244 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4.5607300 :EIG01171: 4.5643486 4.5686962 4.5734366 4.5811773 4.5828689 :EIG01176: 4.5844008 4.5885345 4.5888056 4.5907310 4.5939190 :EIG01181: 4.5992973 4.6036092 4.6047719 4.6086864 4.6087403 :EIG01186: 4.6141229 4.6144801 4.6220433 4.6249817 4.6262333 :EIG01191: 4.6268285 4.6326792 4.6346615 4.6348864 4.6357247 :EIG01196: 4.6377117 4.6470954 4.6475365 4.6492394 4.6502965 :EIG01201: 4.6533674 4.6613848 4.6672671 4.6690216 4.6776516 :EIG01206: 4.6780396 4.6785452 4.6848249 4.6905578 4.6913503 :EIG01211: 4.6920910 4.7037456 4.7095022 4.7144180 4.7201861 :EIG01216: 4.7211126 4.7244683 4.7265390 4.7286984 4.7324029 :EIG01221: 4.7363946 4.7377524 4.7410247 4.7436210 4.7443703 :EIG01226: 4.7484195 4.7577235 4.7605034 4.7625051 4.7634873 :EIG01231: 4.7721301 4.7721499 4.7751877 4.7788157 4.7789835 :EIG01236: 4.7857051 4.7865276 4.7876060 4.7975940 4.7992455 :EIG01241: 4.8088761 4.8128860 4.8152931 4.8169476 4.8355290 :EIG01246: 4.8380401 4.8390047 4.8458651 4.8464830 4.8513302 :EIG01251: 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1.2095605 1.2106002 1.2106002 1.2122896 1.2122897 1.2133353 1.2133353 1.2179388 1.2179388 1.2198214 1.2198214 1.2204002 1.2204002 1.2284824 1.2284824 1.2285515 1.2285515 1.2287819 1.2287819 1.2329987 1.2329987 1.2336955 1.2336955 1.2346093 1.2346093 1.2364122 1.2364122 1.2371104 1.2371104 1.2402570 1.2402570 1.2484291 1.2484291 1.2504211 1.2504211 1.2537001 1.2537001 1.2840894 1.2840894 1.2844770 1.2844770 1.3132897 1.3132897 1.3198995 1.3198995 1.3201934 1.3201934 1.3252190 1.3252190 1.3274556 1.3274556 1.3283587 1.3283587 1.3316211 1.3316211 1.3370173 1.3370173 1.3645866 1.3645866 1.3669855 1.3669855 1.3710787 1.3710787 1.3759978 1.3759978 1.3788650 1.3788650 1.3791453 1.3791453 1.3794157 1.3794157 1.4054886 1.4054886 1.4063960 1.4063960 1.4292941 1.4292941 1.4639112 1.4639112 1.4641459 1.4641459 1.4764689 1.4764689 1.4767312 1.4767312 1.4773666 1.4773666 1.4774745 1.4774745 1.4869223 1.4869223 1.4886660 1.4886660 1.4982503 1.4982503 ******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.264861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9824 5.056814.0457 1.0352 1.0352 1.0326 0.6822 1.2633 0.7048 1.2889 1.2890 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: 2.0256 -6.1663 5.8369 -3.0931 0.2856 -0.3018 14.0011 -3.6509 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: 0.1452 0.2102 0.1455 0.2369 4.7712 0.4438 0.0446 0.2754 QXX QXY QYY QZZ UP TO R :VZZ001: 0.01274 -0.00295 0.00540 -0.01814 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.264877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.056814.0457 1.0352 1.0352 1.0326 0.6822 1.2633 0.7048 1.2889 1.2890 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 -6.1664 5.8369 -3.0931 0.2860 -0.3014 14.0011 -3.6509 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 0.2109 0.1455 0.2367 4.7708 0.4440 0.0446 0.2749 QXX QXY QYY QZZ UP TO R :VZZ002: 0.01379 0.00179 0.00346 -0.01726 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504332 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8998 5.2138 -0.5880 0.0113 -0.3798 0.0017 -0.5016 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 0.3183 0.1670 0.3205 0.1494 0.3064 0.0123 0.3057 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09615 -3.28461 3.11529 -6.21144 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504017 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1603 0.0140 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9001 5.2141 -0.5882 0.0116 -0.3697 0.0017 -0.4993 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 0.3192 0.1667 0.3205 0.1487 0.3059 0.0124 0.3056 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09770 -3.25738 3.08826 -6.18596 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504381 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9459 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8998 5.2139 -0.5880 0.0112 -0.3807 0.0017 -0.5009 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 0.3184 0.1671 0.3205 0.1495 0.3067 0.0123 0.3058 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09821 3.28440 3.11461 -6.21282 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504115 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9003 5.2141 -0.5884 0.0116 -0.3694 0.0017 -0.5003 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 0.3190 0.1667 0.3206 0.1487 0.3060 0.0124 0.3053 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10005 3.25637 3.08669 -6.18674 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481367 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1947 0.0105 0.0010 0.0004 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: 1.6399 -0.6871 0.1200 -0.1728 0.0027 -1.1890 0.0007 -1.5989 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: 0.0329 0.2349 3.6707 0.2879 0.0110 0.4033 0.0026 0.4154 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67836 -0.04985 -3.69645 7.37481 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481408 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3122 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1210 -0.1716 0.0027 -1.1907 0.0007 -1.5937 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: 0.0329 0.2323 3.6696 0.2850 0.0110 0.4032 0.0026 0.4156 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66709 -0.07803 -3.65855 7.32565 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481471 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7907 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1200 -0.1726 0.0027 -1.1883 0.0007 -1.5974 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: 0.0329 0.2360 3.6707 0.2881 0.0110 0.4035 0.0026 0.4155 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67827 0.07821 -3.69449 7.37276 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481440 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3122 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6400 -0.6874 0.1207 -0.1719 0.0027 -1.1918 0.0007 -1.5941 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: 0.0329 0.2322 3.6699 0.2851 0.0110 0.4030 0.0026 0.4154 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66373 0.05183 -3.65962 7.32335 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611687 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7968 0.2475 -0.1494 0.0071 -1.4686 0.0017 -2.2324 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: 0.0349 0.2687 3.6482 0.2913 0.0291 0.4491 0.0075 0.4113 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10566 8.35491 3.10499 -6.21064 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611721 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6672 3.8958 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6323 -0.7968 0.2480 -0.1491 0.0071 -1.4688 0.0017 -2.2330 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: 0.0349 0.2682 3.6477 0.2910 0.0291 0.4491 0.0075 0.4113 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10601 8.35453 3.10526 -6.21127 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.014574 :SUM : SUM OF EIGENVALUES = -751.228554683 :XSUM : SUM OF EIGENVALUES = -751.762953064 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3431442732 Phidc= 94.0280498761 Eimp-TrlogGimp= -43.0903471768 Tr(Sigma*G)/2-Phidc= -50.6849056029 = 17.5638066628 sum_i Sigma_oo(i)*n(i)/2= 43.5840076446 *n/2= 44.275884421 :EORB -29.8021774202 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 17.443151886 0.000000000 0.000000000 17.443151886 :1S 001: 1S -5586.623629578 Ry :2S 001: 2S -975.815457198 Ry :2PP001: 2P* -934.595876349 Ry :2P 001: 2P -814.951244207 Ry :3S 001: 3S -227.535203431 Ry :3PP001: 3P* -209.097508095 Ry :3P 001: 3P -182.898099731 Ry :3DD001: 3D* -152.169818394 Ry :3D 001: 3D -146.509112654 Ry :4S 001: 4S -47.830797523 Ry :4PP001: 4P* -40.054604713 Ry :4P 001: 4P -33.858135936 Ry :4DD001: 4D* -21.126617188 Ry :4D 001: 4D -19.976467545 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.347742766 0.000000000 0.000000000 -17.347742766 :1S 002: 1S -5586.623752497 Ry :2S 002: 2S -975.815586374 Ry :2PP002: 2P* -934.596003865 Ry :2P 002: 2P -814.951372760 Ry :3S 002: 3S -227.535339440 Ry :3PP002: 3P* -209.097644086 Ry :3P 002: 3P -182.898235101 Ry :3DD002: 3D* -152.169954154 Ry :3D 002: 3D -146.509248422 Ry :4S 002: 4S -47.830897540 Ry :4PP002: 4P* -40.054703797 Ry :4P 002: 4P -33.858228159 Ry :4DD002: 4D* -21.126707204 Ry :4D 002: 4D -19.976555385 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.789853031 0.000000000 0.000000000 -61.789853031 :1S 003: 1S -1169.797918829 Ry :2S 003: 2S -157.408631750 Ry :2PP003: 2P* -143.146873310 Ry :2P 003: 2P -138.118865150 Ry :3S 003: 3S -23.407639347 Ry :3PP003: 3P* -18.228861037 Ry :3P 003: 3P -17.458103345 Ry :3DD003: 3D* -8.371260727 Ry :3D 003: 3D -8.236768743 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.439760455 0.000000000 0.000000000 -71.439760455 :1S 004: 1S -1169.798121938 Ry :2S 004: 2S -157.408852650 Ry :2PP004: 2P* -143.147092623 Ry :2P 004: 2P -138.119084778 Ry :3S 004: 3S -23.407861290 Ry :3PP004: 3P* -18.229083219 Ry :3P 004: 3P -17.458325696 Ry :3DD004: 3D* -8.371484663 Ry :3D 004: 3D -8.236992745 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.829306165 0.000000000 0.000000000 -61.829306165 :1S 005: 1S -1169.797819968 Ry :2S 005: 2S -157.408540613 Ry :2PP005: 2P* -143.146780884 Ry :2P 005: 2P -138.118772945 Ry :3S 005: 3S -23.407561445 Ry :3PP005: 3P* -18.228783068 Ry :3P 005: 3P -17.458025758 Ry :3DD005: 3D* -8.371182949 Ry :3D 005: 3D -8.236691104 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.559378892 0.000000000 0.000000000 -71.559378892 :1S 006: 1S -1169.798374482 Ry :2S 006: 2S -157.409094556 Ry :2PP006: 2P* -143.147336042 Ry :2P 006: 2P -138.119327939 Ry :3S 006: 3S -23.408093950 Ry :3PP006: 3P* -18.229315847 Ry :3P 006: 3P -17.458558001 Ry :3DD006: 3D* -8.371716403 Ry :3D 006: 3D -8.237224358 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.261191480 0.000000000 0.000000000 -274.261191480 :1S 007: 1S -36.558608982 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.471055726 0.000000000 0.000000000 -273.471055726 :1S 008: 1S -36.558833788 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.243878619 0.000000000 0.000000000 -274.243878619 :1S 009: 1S -36.558683004 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.428272057 0.000000000 0.000000000 -273.428272057 :1S 010: 1S -36.558890831 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.855679547 154.043327579 -154.046593714 -1.182076329 :1S 011: 1S -36.613624355 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.838572782 154.035352673 -154.030130719 1.213568814 :1S 012: 1S -36.613645231 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980429 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.120018 0.000000 5496468.656526 5504170.776545 :RTO002: 2 7702.156875 0.000000 5496468.688647 5504170.845522 :RTO003: 3 163.909547 0.000000 72195.828633 72359.738180 :RTO004: 4 163.931773 0.000000 72195.827811 72359.759584 :RTO005: 5 163.908103 0.000000 72195.827864 72359.735966 :RTO006: 6 163.934771 0.000000 72195.828519 72359.763290 :RTO007: 7 15.099807 0.000000 304.081894 319.181701 :RTO008: 8 15.101198 0.000000 304.081800 319.182998 :RTO009: 9 15.100197 0.000000 304.081927 319.182124 :RTO010: 10 15.101127 0.000000 304.081819 319.182946 :RTO011: 11 14.906926 0.000000 304.063098 318.970025 :RTO012: 12 14.906963 0.000000 304.063133 318.970095 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3389066 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2648472 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2648636 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041363 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038211 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041852 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039193 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4813673 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814077 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4814706 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814397 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116872 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01201 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3517727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2622012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2622262 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040631 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039157 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041325 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037028 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815528 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814840 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815245 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814771 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114483 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114402 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020287 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001037 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000621 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000499 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0002289 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001941 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000632 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000653 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000463 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002871 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0003303 :DIS : CHARGE DISTANCE ( 0.0020287 for atom 2 spin 1) 0.0004347 :BIG check (qbig,qrms,qtot) 0.676D-03 0.556D-03 0.435D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.755448865752080E-009 56 :PLANE: INTERSTITIAL TOTAL 102.90643 DISTAN 0.375D-02 % :CHARG: CLM CHARGE TOTAL 5.82510 DISTAN 0.100D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.215D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Bounds 0.317D-01 0.200D+00 0.560D+00 0.317D-01 :DIRM : MEMORY 8/8 RESCALE 2.145 RED 2.108 PRED 0.417 NEXT 0.178 :INFO : DMIXM and Projections 0.317D-01 0.178D+00 :DIRP : |BROYD|= 0.203D-02 |PRATT|= 0.341D-03 ANGLE= 37.3 DEGREES :DIRB : |BROYD|= 0.376D-02 |PRATT|= 0.874D-03 ANGLE= 37.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3479339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2625309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2625467 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040653 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039814 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041659 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037843 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815693 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815101 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815418 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815088 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114608 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114452 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.57348717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.677 0.000 0.000 -4.677 partial forces :FOR002: 2.ATOM 4.688 0.000 0.000 4.688 partial forces :FOR003: 3.ATOM 4.599 0.000 0.000 -4.599 partial forces :FOR004: 4.ATOM 4.781 0.000 0.000 -4.781 partial forces :FOR005: 5.ATOM 4.589 0.000 0.000 -4.589 partial forces :FOR006: 6.ATOM 4.759 0.000 0.000 -4.759 partial forces :FOR007: 7.ATOM 90.094 0.000 0.000 90.094 partial forces :FOR008: 8.ATOM 89.266 0.000 0.000 89.266 partial forces :FOR009: 9.ATOM 90.140 0.000 0.000 90.140 partial forces :FOR010: 10.ATOM 89.284 0.000 0.000 89.284 partial forces :FOR011: 11.ATOM 79.021 -55.873 55.877 0.489 partial forces :FOR012: 12.ATOM 78.993 -55.859 55.852 -0.466 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.677 partial forces :FCA002: 2.ATOM 0.000 0.000 4.688 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.599 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.781 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.589 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.759 partial forces :FCA007: 7.ATOM 0.000 0.000 90.094 partial forces :FCA008: 8.ATOM 0.000 0.000 89.266 partial forces :FCA009: 9.ATOM 0.000 0.000 90.140 partial forces :FCA010: 10.ATOM 0.000 0.000 89.284 partial forces :FCA011: 11.ATOM -55.873 55.877 0.489 partial forces :FCA012: 12.ATOM -55.859 55.852 -0.466 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.676796176 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.687778484 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.598953087 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.781046663 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.588781618 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.758556918 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.093987991 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.266454390 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.140000413 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.284002420 partial forces :FGL011: 11.ATOM -55.873262053 55.877085332 0.489063704 partial forces :FGL012: 12.ATOM -55.858853566 55.851536198 -0.466331915 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84005E-01 :EFG001: EFG = -0.53313 *10**21 V / m**2 V20 TOT/SRF= -0.46170 -0.09861 V22 TOT/SRF= 0.00337 0.00004 V22M TOT/SRF= -0.00292 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26994 -0.00292 0.00000 0.27103 0.00000 0.00000 -0.00292 0.26319 0.00000 0.00000 0.26210 0.00000 0.00000 0.00000 -0.53313 0.00000 0.00000 -0.53313 MAIN DIRECTIONS OF THE EFG 1.0000 0.3731 0.0000 -0.3731 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 20.5 :ETA001: ASYMM. ETA = 0.01675 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84001E-01 :EFG002: EFG = -0.53267 *10**21 V / m**2 V20 TOT/SRF= -0.46131 -0.09861 V22 TOT/SRF= 0.00460 0.00001 V22M TOT/SRF= 0.00195 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27093 0.00195 0.00000 0.27133 0.00000 0.00000 0.00195 0.26174 0.00000 0.00000 0.26134 0.00000 0.00000 0.00000 -0.53267 0.00000 0.00000 -0.53267 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2036 0.0000 0.2036 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 11.5 :ETA002: ASYMM. ETA = 0.01876 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25189E+00 :EFG003: EFG = 6.42149 *10**21 V / m**2 V20 TOT/SRF= -5.39586 -0.03090 V22 TOT/SRF= -0.00932 -0.00007 V22M TOT/SRF= -3.30618 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10598 -3.30618 0.00000 -0.19089 0.00000 0.00000 -3.30618 3.12462 0.00000 0.00000 6.42149 0.00000 0.00000 0.00000 -6.23060 0.00000 0.00000 -6.23060 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9972 0.0000 0.9972 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94055 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25166E+00 :EFG004: EFG = 6.38211 *10**21 V / m**2 V20 TOT/SRF= -5.37623 -0.03092 V22 TOT/SRF= 0.00454 0.00007 V22M TOT/SRF= -3.27814 -0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10851 -3.27814 0.00000 6.38211 0.00000 0.00000 -3.27814 3.09943 0.00000 0.00000 -0.17417 0.00000 0.00000 0.00000 -6.20794 0.00000 0.00000 -6.20794 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 = 0.94542 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25195E+00 :EFG005: EFG = 6.42196 *10**21 V / m**2 V20 TOT/SRF= -5.39708 -0.03091 V22 TOT/SRF= -0.00812 -0.00007 V22M TOT/SRF= 3.30594 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10789 3.30594 0.00000 -0.18995 0.00000 0.00000 3.30594 3.12412 0.00000 0.00000 6.42196 0.00000 0.00000 0.00000 -6.23201 0.00000 0.00000 -6.23201 MAIN DIRECTIONS OF THE EFG 1.0000 0.9975 0.0000 -0.9975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94084 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25159E+00 :EFG006: EFG = 6.38148 *10**21 V / m**2 V20 TOT/SRF= -5.37691 -0.03092 V22 TOT/SRF= 0.00675 0.00008 V22M TOT/SRF= 3.27711 0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11111 3.27711 0.00000 6.38148 0.00000 0.00000 3.27711 3.09761 0.00000 0.00000 -0.17276 0.00000 0.00000 0.00000 -6.20872 0.00000 0.00000 -6.20872 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9979 0.0000 0.9979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94586 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69543E+00 :EFG007: EFG = 8.06173 *10**21 V / m**2 V20 TOT/SRF= 6.98166 0.56494 V22 TOT/SRF= 0.00779 -0.00001 V22M TOT/SRF= -0.04969 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02308 -0.04969 0.00000 -3.98057 0.00000 0.00000 -0.04969 -4.03865 0.00000 0.00000 -4.08117 0.00000 0.00000 0.00000 8.06173 0.00000 0.00000 8.06173 MAIN DIRECTIONS OF THE EFG 1.0000 0.8555 0.0000 -0.8555 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.5 :ETA007: ASYMM. ETA = 0.01248 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69522E+00 :EFG008: EFG = 8.01230 *10**21 V / m**2 V20 TOT/SRF= 6.93886 0.56449 V22 TOT/SRF= -0.00321 0.00007 V22M TOT/SRF= -0.07880 -0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00936 -0.07880 0.00000 -4.08502 0.00000 0.00000 -0.07880 -4.00294 0.00000 0.00000 -3.92728 0.00000 0.00000 0.00000 8.01230 0.00000 0.00000 8.01230 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9601 0.0000 0.9601 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.8 :ETA008: ASYMM. ETA = 0.01969 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69544E+00 :EFG009: EFG = 8.05946 *10**21 V / m**2 V20 TOT/SRF= 6.97970 0.56489 V22 TOT/SRF= 0.00741 -0.00006 V22M TOT/SRF= 0.07910 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02233 0.07910 0.00000 -3.95028 0.00000 0.00000 0.07910 -4.03714 0.00000 0.00000 -4.10918 0.00000 0.00000 0.00000 8.05946 0.00000 0.00000 8.05946 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9107 0.0000 0.9107 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.3 :ETA009: ASYMM. ETA = 0.01972 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69522E+00 :EFG010: EFG = 8.01009 *10**21 V / m**2 V20 TOT/SRF= 6.93695 0.56449 V22 TOT/SRF= -0.00159 0.00014 V22M TOT/SRF= 0.05172 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00663 0.05172 0.00000 -4.05679 0.00000 0.00000 0.05172 -4.00346 0.00000 0.00000 -3.95330 0.00000 0.00000 0.00000 8.01009 0.00000 0.00000 8.01009 MAIN DIRECTIONS OF THE EFG 1.0000 0.9698 0.0000 -0.9698 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.1 :ETA010: ASYMM. ETA = 0.01292 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54908E+00 :EFG011: EFG = 12.85497 *10**21 V / m**2 V20 TOT/SRF= -5.99420 -0.55162 V22 TOT/SRF= 0.00032 -0.00000 V22M TOT/SRF= 9.39414 0.95608 V21 TOT/SRF= 0.05742 0.00068 V21M TOT/SRF= -0.11400 -0.00155 3.46107 9.39414 0.05742 12.85497 0.00000 0.00000 9.39414 3.46043 -0.11400 0.00000 -5.91874 0.00000 0.05742 -0.11400 -6.92150 0.00000 0.00000 -6.93623 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0840 1.0000 -0.9995 0.0869 -0.0029 0.1709 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07915 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54905E+00 :EFG012: EFG = 12.85521 *10**21 V / m**2 V20 TOT/SRF= -5.99498 -0.55162 V22 TOT/SRF= 0.00036 -0.00000 V22M TOT/SRF= 9.39394 0.95607 V21 TOT/SRF= -0.05939 -0.00070 V21M TOT/SRF= 0.11160 0.00153 3.46156 9.39394 -0.05939 12.85521 0.00000 0.00000 9.39394 3.46084 0.11160 0.00000 -5.91818 0.00000 -0.05939 0.11160 -6.92240 0.00000 0.00000 -6.93703 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0838 1.0000 -0.9996 -0.0865 0.0026 -0.1702 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07926 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 23.737429770 0.000000000 0.000000000 -23.737429770 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.629216305 0.000000000 0.000000000 22.629216305 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.130119273 0.000000000 0.000000000 57.130119273 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.714713655 0.000000000 0.000000000 66.714713655 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.000476505 0.000000000 0.000000000 57.000476505 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.480714241 0.000000000 0.000000000 66.480714241 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.278108121 0.000000000 0.000000000 364.278108121 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.673604906 0.000000000 0.000000000 362.673604906 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.368552902 0.000000000 0.000000000 364.368552902 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.688772035 0.000000000 0.000000000 362.688772035 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.726908462 -209.813979818 209.814839127 1.638706984 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.645460337 -209.759095195 209.755276587 -1.541124651 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230744E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230744E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230762E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230762E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505974E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505974E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502761E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502761E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505979E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505979E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502686E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502686E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465408E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465408E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7489705E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7489705E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466076E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466076E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7490807E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7490807E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347004E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347004E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346979E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346979E-02 :DEN : DENSITY INTEGRAL = -154649.68774362 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65274 0.65274 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05626 -1.05620 :VZERO:v0,v0c,v0x 0.18809 0.65274 -0.46466 v5,v5c,v5x 0.18809 0.65274 -0.46466 :VZERY:v0,v0c,v0x -1.99243 -1.05626 -0.93616 v5,v5c,v5x -1.99236 -1.05620 -0.93616 :VZERX:v0,v0c,v0x -0.09589 0.50964 -0.60553 v5,v5c,v5x -0.09589 0.50964 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3085 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 158 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1647 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6557 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3085 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1647 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 143 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6557 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 146 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 177 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0005: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 173 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 200 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 200 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 206 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2722424 -6.2722406 -6.2722389 -6.2722387 -6.2719325 :EIG00006: -6.2719325 -6.2719318 -6.2719318 -3.6590330 -3.6590297 :EIG00011: -3.6590277 -3.6590259 -3.6590200 -3.6590188 -3.6590075 :EIG00016: -3.6589966 -3.6589710 -3.6589653 -3.6589541 -3.6589513 :EIG00021: -3.6589467 -3.6589431 -3.6589349 -3.6589324 -3.6573237 :EIG00026: -3.6572778 -3.6572670 -3.6572441 -3.6572295 -3.6572269 :EIG00031: -3.6572262 -3.6572048 -3.6512949 -3.6512933 -3.6512743 :EIG00036: -3.6512681 -3.6512406 -3.6512353 -3.6512157 -3.6512131 :EIG00041: -3.6503723 -3.6503651 -3.6503537 -3.6503525 -3.6503467 :EIG00046: -3.6503446 -3.6503418 -3.6503327 -3.6503264 -3.6503108 :EIG00051: -3.6503011 -3.6502995 -3.6502921 -3.6502897 -3.6502865 :EIG00056: -3.6502836 -3.6411266 -3.6411232 -3.6411170 -3.6411127 :EIG00061: -3.6410799 -3.6410784 -3.6410755 -3.6410657 -3.1013149 :EIG00066: -3.1013095 -3.1012883 -3.1012856 -3.1012757 -3.1012708 :EIG00071: -3.1012689 -3.1012667 -3.0998767 -3.0998675 -3.0998532 :EIG00076: -3.0998510 -3.0998502 -3.0998433 -3.0998325 -3.0998187 :EIG00081: -3.0899085 -3.0898894 -3.0898849 -3.0898819 -3.0898219 :EIG00086: -3.0898219 -3.0898084 -3.0898084 -1.9094683 -1.9091659 :EIG00091: -1.9086571 -1.9081929 -1.9053139 -1.9048632 -1.9044463 :EIG00096: -1.9043616 -1.9042888 -1.9042754 -1.9041625 -1.9039448 :EIG00101: -1.9031842 -1.9031834 -1.9031735 -1.9031733 -0.8798729 :EIG00106: -0.8790252 -0.8778427 -0.8770213 -0.8159171 -0.8159153 :EIG00111: -0.8158273 -0.8158243 -0.7858178 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-0.0247104 :EIG00191: -0.0246840 -0.0246708 0.0719116 0.0719133 0.0734313 :EIG00196: 0.0734456 0.1554212 0.1554339 0.1564343 0.1564822 :EIG00201: 0.1584173 0.1584573 0.1594437 0.1594513 0.1845050 :EIG00206: 0.1847394 0.1866807 0.1890165 0.1927142 0.1927155 :EIG00211: 0.1962269 0.1962277 0.2040908 0.2043075 0.2049448 :EIG00216: 0.2056841 0.2083412 0.2086984 0.2092726 0.2097108 :EIG00221: 0.2447949 0.2538550 0.2641028 0.2683752 0.2893178 :EIG00226: 0.2894770 0.2898159 0.2899891 0.2905418 0.2909141 :EIG00231: 0.2915540 0.2929941 0.3314000 0.3319133 0.3356687 :EIG00236: 0.3372704 0.3497470 0.3504417 0.3514811 0.3523761 :EIG00241: 0.3586759 0.3587066 0.3616674 0.3617814 0.3617928 :EIG00246: 0.3631454 0.3638037 0.3645308 0.3654592 0.3666129 :EIG00251: 0.3753158 0.3823872 0.3827649 0.3829432 0.3838472 :EIG00256: 0.3843268 0.3904694 0.3944092 0.3957083 0.3965761 :EIG00261: 0.3982906 0.3991630 0.4003541 0.4010978 0.4019156 :EIG00266: 0.4033669 0.4136315 0.4166047 0.4171082 0.4195613 :EIG00271: 0.4216504 0.4219989 0.4229888 0.4232397 0.4258699 :EIG00276: 0.4259344 0.4259986 0.4262369 0.4300028 0.4306912 :EIG00281: 0.4375682 0.4376085 0.4448210 0.4448413 0.5122793 :EIG00286: 0.5123544 0.5194259 0.5195830 0.5288178 0.5291100 :EIG00291: 0.5345080 0.5347559 0.5452294 0.5452321 0.5457452 :EIG00296: 0.5457762 0.6129870 0.6130482 0.6132182 0.6139228 :EIG00301: 0.6151635 0.6160546 0.6163258 0.6165625 0.6868775 :EIG00306: 0.6868854 0.6877880 0.6878141 0.7260949 0.7313230 :EIG00311: 0.7341830 0.7343305 0.7960886 0.8047736 0.8081086 :EIG00316: 0.8182319 0.8195600 0.8290694 0.8373426 0.8377337 :EIG00321: 0.8397447 0.8400384 0.8428812 0.8564042 0.8762699 :EIG00326: 0.8763076 0.8928275 0.8929001 0.9195286 0.9196308 :EIG00331: 0.9197165 0.9364561 0.9431595 0.9437292 0.9458637 :EIG00336: 0.9563771 0.9648561 0.9691010 0.9873543 0.9996980 :EIG00341: 0.9997771 0.9998479 1.0000948 1.0022210 1.0113817 :EIG00346: 1.0241608 1.0256586 1.0258788 1.0267423 1.0276560 :EIG00351: 1.0387384 1.0412504 1.0425095 1.0442319 1.0495007 :EIG00356: 1.0528743 1.0537392 1.0539945 1.0556835 1.0571114 :EIG00361: 1.0573188 1.0573614 1.0574307 1.0586730 1.0639115 :EIG00366: 1.0724665 1.0780907 1.0804067 1.0915142 1.0916045 :EIG00371: 1.1145652 1.1150625 1.1248667 1.1338681 1.1438432 :EIG00376: 1.1499069 1.1626364 1.1635898 1.1811940 1.1841873 :EIG00381: 1.1860661 1.1860729 1.1888685 1.1908750 1.1958824 :EIG00386: 1.1961031 1.2008592 1.2015106 1.2041223 1.2095322 :EIG00391: 1.2105411 1.2122718 1.2133081 1.2178636 1.2199465 :EIG00396: 1.2202355 1.2284424 1.2286989 1.2287764 1.2334042 :EIG00401: 1.2336265 1.2342269 1.2363808 1.2369568 1.2402156 :EIG00406: 1.2481989 1.2504630 1.2534493 1.2843154 1.2844609 :EIG00411: 1.3133214 1.3198548 1.3202669 1.3251743 1.3279368 :EIG00416: 1.3280972 1.3316123 1.3369387 1.3646209 1.3670536 :EIG00421: 1.3710667 1.3760541 1.3788085 1.3792636 1.3793559 :EIG00426: 1.4055969 1.4064877 1.4292923 1.4650683 1.4653136 :EIG00431: 1.4765438 1.4767977 1.4773436 1.4774406 1.4884192 :EIG00436: 1.4894465 1.4985974 1.5119746 1.5141989 1.5230237 :EIG00441: 1.5233555 1.5310942 1.5418156 1.5422933 1.5438613 :EIG00446: 1.5458466 1.5466903 1.5628372 1.5775964 1.5835219 :EIG00451: 1.5911869 1.5942554 1.6023482 1.6027772 1.6041599 :EIG00456: 1.6046038 1.6086952 1.6145159 1.6148618 1.6181985 :EIG00461: 1.6230984 1.6244827 1.6256997 1.6258062 1.6407063 :EIG00466: 1.6431147 1.6599021 1.6638446 1.6741201 1.6862323 :EIG00471: 1.6960392 1.6984135 1.7068111 1.7163239 1.7210104 :EIG00476: 1.7215908 1.7223597 1.7298350 1.7306759 1.7513078 :EIG00481: 1.7598056 1.7643008 1.7700497 1.8000770 1.8145406 :EIG00486: 1.8177789 1.8356649 1.8357560 1.8420347 1.8422530 :EIG00491: 1.8622880 1.8624776 1.8734340 1.8755188 1.8895930 :EIG00496: 1.9007717 1.9008150 1.9106366 1.9152935 1.9204497 :EIG00501: 1.9366036 1.9472037 1.9521853 1.9554746 1.9579664 :EIG00506: 1.9603055 1.9622939 1.9670425 1.9751806 1.9768860 :EIG00511: 1.9769848 2.0042482 2.0173876 2.0231689 2.0246713 :EIG00516: 2.0284491 2.0358842 2.0368552 2.0369388 2.0473890 :EIG00521: 2.0562780 2.0567861 2.0573313 2.0644173 2.0669713 :EIG00526: 2.0696608 2.0722626 2.0725066 2.0787210 2.0805448 :EIG00531: 2.0815311 2.0828859 2.0861175 2.0863642 2.0874171 :EIG00536: 2.0899078 2.0968872 2.0970783 2.1091168 2.1144416 :EIG00541: 2.1200281 2.1288743 2.1349986 2.1373911 2.1387026 :EIG00546: 2.1393063 2.1412307 2.1451330 2.1463655 2.1516370 :EIG00551: 2.1529057 2.1536633 2.1567182 2.1594178 2.1617022 :EIG00556: 2.1621062 2.1634995 2.1689395 2.1693629 2.1698507 :EIG00561: 2.1715769 2.1746616 2.1816441 2.1833917 2.1934931 :EIG00566: 2.1984180 2.1984620 2.2169642 2.2197873 2.2215162 :EIG00571: 2.2309014 2.2412804 2.2483047 2.2494243 2.2892337 :EIG00576: 2.2934092 2.2986175 2.3011587 2.3028603 2.3079315 :EIG00581: 2.3123601 2.3141792 2.3165248 2.3199185 2.3238744 :EIG00586: 2.3263747 2.3443529 2.3469152 2.3550206 2.3583305 :EIG00591: 2.3590642 2.3599462 2.3633171 2.3635346 2.3643430 :EIG00596: 2.3726215 2.3759930 2.3764068 2.3798390 2.3881537 :EIG00601: 2.3907071 2.3953450 2.4037126 2.4049846 2.4085022 :EIG00606: 2.4089727 2.4095058 2.4109518 2.4114904 2.4195123 :EIG00611: 2.4262159 2.4264962 2.4359913 2.4365073 2.4398690 :EIG00616: 2.4401277 2.4420667 2.4424617 2.4484206 2.4507807 :EIG00621: 2.4528783 2.4571249 2.4607281 2.4618395 2.4647885 :EIG00626: 2.4662178 2.4693453 2.4700312 2.4863695 2.4915679 :EIG00631: 2.4936615 2.4950616 2.4980485 2.5009839 2.5184222 :EIG00636: 2.5229360 2.5264821 2.5272601 2.5304726 2.5336273 :EIG00641: 2.5360282 2.5430193 2.5447572 2.5454771 2.5499343 :EIG00646: 2.5526506 2.5588467 2.5594965 2.5613055 2.5631212 :EIG00651: 2.5679239 2.5697171 2.5802362 2.5836331 2.5864153 :EIG00656: 2.5910239 2.6052256 2.6056098 2.6061708 2.6141234 :EIG00661: 2.6186092 2.6249755 2.6378119 2.6386568 2.6473996 :EIG00666: 2.6544478 2.6557066 2.6564893 2.6586435 2.6628277 :EIG00671: 2.6746157 2.6751881 2.6752417 2.6825064 2.6854047 :EIG00676: 2.6870080 2.6875907 2.6889765 2.7176842 2.7229021 :EIG00681: 2.7252790 2.7257613 2.7315852 2.7345132 2.7356467 :EIG00686: 2.7510055 2.7553687 2.7572300 2.7595473 2.7627373 :EIG00691: 2.7661998 2.7663236 2.7665467 2.7671642 2.7687076 :EIG00696: 2.7721944 2.7774525 2.7778009 2.7914549 2.7951017 :EIG00701: 2.7968144 2.8020112 2.8071862 2.8104278 2.8157750 :EIG00706: 2.8168387 2.8196358 2.8301631 2.8309436 2.8313425 :EIG00711: 2.8339728 2.8374238 2.8402017 2.8420029 2.8434949 :EIG00716: 2.8442351 2.8481984 2.8489381 2.8503146 2.8575370 :EIG00721: 2.8604036 2.8618146 2.8704014 2.8789348 2.8874889 :EIG00726: 2.8953665 2.8986386 2.8998661 2.9091582 2.9096148 :EIG00731: 2.9170380 2.9173592 2.9178088 2.9202646 2.9244933 :EIG00736: 2.9247452 2.9279337 2.9350397 2.9439236 2.9506883 :EIG00741: 2.9519922 2.9531890 2.9535149 2.9593237 2.9643544 :EIG00746: 2.9724840 2.9772772 2.9793599 2.9903074 2.9951710 :EIG00751: 3.0067817 3.0223789 3.0272119 3.0285135 3.0307306 :EIG00756: 3.0342920 3.0356118 3.0375217 3.0451248 3.0481867 :EIG00761: 3.0499900 3.0524685 3.0558446 3.0583107 3.0626694 :EIG00766: 3.0711490 3.0720980 3.0816171 3.0826471 3.0856509 :EIG00771: 3.0921894 3.0940338 3.0980917 3.1059835 3.1083263 :EIG00776: 3.1160407 3.1169751 3.1185167 3.1225471 3.1242276 :EIG00781: 3.1252722 3.1321344 3.1329331 3.1413848 3.1447883 :EIG00786: 3.1476932 3.1494020 3.1504358 3.1568627 3.1628482 :EIG00791: 3.1640184 3.1666777 3.1677873 3.1717332 3.1723169 :EIG00796: 3.1738897 3.1760796 3.1824976 3.1856097 3.1868229 :EIG00801: 3.1895123 3.1939980 3.1951150 3.2038671 3.2055530 :EIG00806: 3.2056531 3.2193721 3.2239376 3.2263035 3.2288400 :EIG00811: 3.2307876 3.2376570 3.2434168 3.2443565 3.2456090 :EIG00816: 3.2516625 3.2528811 3.2571635 3.2589074 3.2761407 :EIG00821: 3.2783200 3.2839962 3.2913122 3.2951294 3.2983133 :EIG00826: 3.3054342 3.3128816 3.3171305 3.3300544 3.3569375 :EIG00831: 3.3658930 3.3716784 3.3739005 3.3787899 3.3799238 :EIG00836: 3.3841449 3.3875587 3.3879011 3.3882533 3.3974583 :EIG00841: 3.4016117 3.4025303 3.4110775 3.4124043 3.4146020 :EIG00846: 3.4206537 3.4318102 3.4337459 3.4355601 3.4355734 :EIG00851: 3.4454878 3.4479225 3.4494761 3.4507013 3.4563310 :EIG00856: 3.4586815 3.4588317 3.4643921 3.4668240 3.4694533 :EIG00861: 3.4719519 3.4769653 3.4807203 3.4890355 3.4955993 :EIG00866: 3.4977347 3.5012623 3.5021990 3.5031659 3.5068987 :EIG00871: 3.5083762 3.5083827 3.5136075 3.5155673 3.5207162 :EIG00876: 3.5229882 3.5234728 3.5241633 3.5261067 3.5408279 :EIG00881: 3.5473439 3.5498459 3.5523447 3.5584573 3.5587964 :EIG00886: 3.5622897 3.5663889 3.5678182 3.5760068 3.5764998 :EIG00891: 3.5783119 3.5816245 3.5865201 3.5929632 3.5934401 :EIG00896: 3.6018070 3.6024750 3.6033703 3.6070204 3.6100016 :EIG00901: 3.6100708 3.6132527 3.6136841 3.6140432 3.6205234 :EIG00906: 3.6214463 3.6247466 3.6251525 3.6270179 3.6313937 :EIG00911: 3.6350512 3.6395635 3.6439648 3.6474411 3.6511943 :EIG00916: 3.6532599 3.6590595 3.6626193 3.6688645 3.6695498 :EIG00921: 3.6907534 3.6937302 3.6986460 3.7055171 3.7087940 :EIG00926: 3.7106132 3.7130795 3.7140243 3.7169045 3.7176750 :EIG00931: 3.7235220 3.7266556 3.7326682 3.7343220 3.7433233 :EIG00936: 3.7514500 3.7517955 3.7543423 3.7611453 3.7612167 :EIG00941: 3.7632859 3.7661084 3.7670959 3.7698483 3.7760324 :EIG00946: 3.7779430 3.7797263 3.7809419 3.7884461 3.7905702 :EIG00951: 3.7970586 3.7981095 3.8016005 3.8043387 3.8064246 :EIG00956: 3.8065355 3.8073238 3.8199934 3.8203336 3.8205241 :EIG00961: 3.8232339 3.8238426 3.8278269 3.8304132 3.8415578 :EIG00966: 3.8421053 3.8433676 3.8484120 3.8505894 3.8543242 :EIG00971: 3.8559705 3.8575229 3.8624406 3.8631557 3.8694759 :EIG00976: 3.8707046 3.8737732 3.8741147 3.8784590 3.8798310 :EIG00981: 3.8839977 3.8863573 3.8897887 3.8927762 3.8932354 :EIG00986: 3.8976841 3.9059482 3.9119487 3.9137172 3.9157778 :EIG00991: 3.9162471 3.9173709 3.9200075 3.9209898 3.9232443 :EIG00996: 3.9233439 3.9346576 3.9364798 3.9400344 3.9400482 :EIG01001: 3.9401684 3.9473327 3.9501616 3.9544564 3.9572528 :EIG01006: 3.9640898 3.9665799 3.9675089 3.9732376 3.9742574 :EIG01011: 3.9765134 3.9785635 3.9811209 3.9815441 3.9824740 :EIG01016: 3.9924908 3.9944030 3.9982754 3.9992360 4.0174836 :EIG01021: 4.0187102 4.0192249 4.0219774 4.0236247 4.0264845 :EIG01026: 4.0293078 4.0339847 4.0363237 4.0458622 4.0500927 :EIG01031: 4.0511620 4.0521401 4.0579429 4.0624474 4.0631625 :EIG01036: 4.0675281 4.0743576 4.0748683 4.0821783 4.0843984 :EIG01041: 4.0863998 4.0875484 4.0878752 4.0911962 4.0946334 :EIG01046: 4.1040699 4.1075449 4.1097524 4.1106304 4.1106498 :EIG01051: 4.1177943 4.1254569 4.1288363 4.1346073 4.1443293 :EIG01056: 4.1462208 4.1493790 4.1547972 4.1594264 4.1656329 :EIG01061: 4.1704668 4.1746830 4.1803002 4.1821069 4.1839945 :EIG01066: 4.1900255 4.1920643 4.1954356 4.1978516 4.1986181 :EIG01071: 4.2051506 4.2095544 4.2141985 4.2159874 4.2201035 :EIG01076: 4.2207348 4.2212647 4.2380076 4.2496486 4.2499827 :EIG01081: 4.2590309 4.2646897 4.2660544 4.2702769 4.2728700 :EIG01086: 4.2765284 4.2771188 4.2809061 4.2855168 4.2885274 :EIG01091: 4.2906114 4.2945007 4.2982271 4.2985204 4.3021170 :EIG01096: 4.3033943 4.3051708 4.3202075 4.3251673 4.3302494 :EIG01101: 4.3304239 4.3354477 4.3404858 4.3425238 4.3454066 :EIG01106: 4.3460179 4.3521870 4.3627146 4.3663874 4.3667763 :EIG01111: 4.3681120 4.3719002 4.3758253 4.3812227 4.3829793 :EIG01116: 4.3896759 4.3974360 4.3974515 4.4002719 4.4018945 :EIG01121: 4.4040677 4.4057021 4.4085444 4.4160493 4.4207180 :EIG01126: 4.4253443 4.4270251 4.4276363 4.4287624 4.4302371 :EIG01131: 4.4345425 4.4352528 4.4413001 4.4435575 4.4451055 :EIG01136: 4.4506170 4.4509915 4.4510298 4.4530949 4.4609716 :EIG01141: 4.4631150 4.4647771 4.4654268 4.4668580 4.4714180 :EIG01146: 4.4723584 4.4741482 4.4795437 4.4885635 4.4929803 :EIG01151: 4.4948188 4.4960369 4.5011950 4.5018380 4.5058240 :EIG01156: 4.5063425 4.5150108 4.5162981 4.5196024 4.5213656 :EIG01161: 4.5225358 4.5389887 4.5394344 4.5408509 4.5445098 :EIG01166: 4.5479394 4.5531570 4.5583909 4.5598454 4.5607183 :EIG01171: 4.5643340 4.5686816 4.5734121 4.5811604 4.5828476 :EIG01176: 4.5843845 4.5885178 4.5887835 4.5907124 4.5939130 :EIG01181: 4.5992831 4.6035962 4.6047713 4.6086721 4.6087297 :EIG01186: 4.6141027 4.6144621 4.6220300 4.6249620 4.6262222 :EIG01191: 4.6268126 4.6326682 4.6346440 4.6348691 4.6357153 :EIG01196: 4.6376972 4.6470741 4.6475223 4.6492264 4.6502847 :EIG01201: 4.6533545 4.6613634 4.6672475 4.6690038 4.6776310 :EIG01206: 4.6780198 4.6785318 4.6848170 4.6905447 4.6913462 :EIG01211: 4.6920805 4.7037299 4.7094846 4.7144068 4.7201728 :EIG01216: 4.7210976 4.7244569 4.7265235 4.7286837 4.7323938 :EIG01221: 4.7363794 4.7377368 4.7410119 4.7436114 4.7443521 :EIG01226: 4.7484059 4.7577035 4.7604911 4.7624933 4.7634762 :EIG01231: 4.7721217 4.7721341 4.7751775 4.7788057 4.7789728 :EIG01236: 4.7856936 4.7865117 4.7875903 4.7975777 4.7992346 :EIG01241: 4.8088679 4.8128736 4.8152761 4.8169346 4.8355120 :EIG01246: 4.8380304 4.8389906 4.8458530 4.8464672 4.8513159 :EIG01251: 4.8542214 4.8602886 4.8742743 4.8766006 4.8846960 :EIG01256: 4.8880338 4.8893982 4.8906893 4.8930307 4.8935343 :EIG01261: 4.8980024 4.8987322 4.8995419 4.9010608 4.9096929 :EIG01266: 4.9136686 4.9173487 4.9182415 4.9201565 4.9221020 :EIG01271: 4.9227004 4.9253172 4.9279684 4.9311901 4.9318240 :EIG01276: 4.9324050 4.9345482 4.9396127 4.9490068 4.9491175 :EIG01281: 4.9515111 4.9544140 4.9546620 4.9603651 4.9610241 :EIG01286: 4.9686220 4.9730724 4.9747862 4.9749004 4.9793137 :EIG01291: 4.9829242 4.9849406 4.9921162 4.9931570 4.9962128 :EIG01296: 4.9972873 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2722424 -6.2722424 -6.2722406 -6.2722406 -6.2722389 -6.2722389 -6.2722387 -6.2722387 -6.2719325 -6.2719325 -6.2719325 -6.2719325 -6.2719318 -6.2719318 -6.2719318 -6.2719318 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.263705 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.055714.0457 1.0352 1.0352 1.0326 0.6820 1.2631 0.7047 1.2886 1.2887 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: 2.0242 -6.1703 5.8348 -3.0940 0.3196 -0.2709 14.0007 -3.6507 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: 0.1466 0.2229 0.1476 0.2602 4.7361 0.4340 0.0449 0.2802 QXX QXY QYY QZZ UP TO R :VZZ001: 0.00559 -0.00325 -0.00155 -0.00404 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.263702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.055714.0457 1.0352 1.0352 1.0326 0.6820 1.2631 0.7047 1.2886 1.2887 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: 2.0242 -6.1703 5.8348 -3.0940 0.3185 -0.2718 14.0007 -3.6508 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: 0.1466 0.2232 0.1476 0.2601 4.7371 0.4339 0.0449 0.2799 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00688 0.00194 -0.00395 -0.00293 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504379 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9132 -1.9001 5.2153 -0.5879 0.0110 -0.3872 0.0016 -0.5102 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: 0.0328 0.3205 0.1656 0.3133 0.1497 0.3093 0.0124 0.3097 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09707 -3.28419 3.11581 -6.21288 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504095 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9131 -1.9004 5.2159 -0.5881 0.0115 -0.3738 0.0017 -0.5057 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 0.3206 0.1649 0.3126 0.1488 0.3082 0.0124 0.3091 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09821 -3.25705 3.08917 -6.18739 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504292 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9459 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9132 -1.9000 5.2152 -0.5878 0.0110 -0.3876 0.0016 -0.5100 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 0.3204 0.1656 0.3128 0.1497 0.3092 0.0124 0.3097 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09890 3.28404 3.11479 -6.21369 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504209 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0140 1.7681 1.7680 1.7309 0.0456 0.0360 0.0194 0.0319 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: 1.9131 -1.9005 5.2160 -0.5882 0.0115 -0.3733 0.0017 -0.5067 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 0.3208 0.1649 0.3127 0.1488 0.3083 0.0124 0.3092 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10004 3.25598 3.08721 -6.18725 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481470 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6390 -0.6876 0.1067 -0.1915 0.0028 -1.1561 0.0007 -1.5428 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: 0.0338 0.2574 3.6841 0.2885 0.0109 0.3895 0.0026 0.4009 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67507 -0.04995 -3.69372 7.36880 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481448 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7907 0.0137 0.0033 1.3122 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6391 -0.6877 0.1126 -0.1826 0.0028 -1.1619 0.0007 -1.5447 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: 0.0338 0.2534 3.6780 0.2861 0.0109 0.3891 0.0026 0.4007 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66463 -0.07797 -3.65546 7.32010 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481510 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6390 -0.6876 0.1065 -0.1918 0.0028 -1.1572 0.0007 -1.5444 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: 0.0338 0.2577 3.6843 0.2884 0.0109 0.3894 0.0026 0.4008 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67587 0.07814 -3.69251 7.36838 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481441 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6391 -0.6877 0.1124 -0.1829 0.0028 -1.1612 0.0007 -1.5433 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: 0.0338 0.2541 3.6782 0.2862 0.0109 0.3894 0.0026 0.4009 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66201 0.05188 -3.65743 7.31944 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611618 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6672 3.8957 0.0362 0.0092 1.2999 1.2999 1.3864 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6320 -0.7969 0.2354 -0.1566 0.0072 -1.4338 0.0018 -2.1707 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: 0.0351 0.2739 3.6602 0.2992 0.0290 0.4425 0.0074 0.4066 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10273 8.34872 3.10210 -6.20483 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611682 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6672 3.8957 0.0362 0.0092 1.3000 1.3000 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6320 -0.7970 0.2351 -0.1568 0.0072 -1.4342 0.0018 -2.1712 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: 0.0351 0.2741 3.6606 0.2993 0.0290 0.4426 0.0075 0.4066 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10322 8.34844 3.10246 -6.20568 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.006477 :SUM : SUM OF EIGENVALUES = -751.195358085 :XSUM : SUM OF EIGENVALUES = -751.703097313 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3421726316 Phidc= 94.0304387373 Eimp-TrlogGimp= -43.1383402672 Tr(Sigma*G)/2-Phidc= -50.6882661057 = 17.5634807351 sum_i Sigma_oo(i)*n(i)/2= 43.5832749921 *n/2= 44.276187648 :EORB -29.8041533596 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 18.561296437 0.000000000 0.000000000 18.561296437 :1S 001: 1S -5586.623409589 Ry :2S 001: 2S -975.815237511 Ry :2PP001: 2P* -934.595655897 Ry :2P 001: 2P -814.951024181 Ry :3S 001: 3S -227.534992344 Ry :3PP001: 3P* -209.097296600 Ry :3P 001: 3P -182.897888633 Ry :3DD001: 3D* -152.169606027 Ry :3D 001: 3D -146.508900522 Ry :4S 001: 4S -47.830582374 Ry :4PP001: 4P* -40.054389370 Ry :4P 001: 4P -33.857919476 Ry :4DD001: 4D* -21.126400393 Ry :4D 001: 4D -19.976250446 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.849475562 0.000000000 0.000000000 -17.849475562 :1S 002: 1S -5586.623448443 Ry :2S 002: 2S -975.815283060 Ry :2PP002: 2P* -934.595699781 Ry :2P 002: 2P -814.951069127 Ry :3S 002: 3S -227.535048126 Ry :3PP002: 3P* -209.097351873 Ry :3P 002: 3P -182.897944311 Ry :3DD002: 3D* -152.169660663 Ry :3D 002: 3D -146.508955404 Ry :4S 002: 4S -47.830627153 Ry :4PP002: 4P* -40.054433654 Ry :4P 002: 4P -33.857960792 Ry :4DD002: 4D* -21.126440591 Ry :4D 002: 4D -19.976289690 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.705909697 0.000000000 0.000000000 -61.705909697 :1S 003: 1S -1169.798008186 Ry :2S 003: 2S -157.408719309 Ry :2PP003: 2P* -143.146961162 Ry :2P 003: 2P -138.118952952 Ry :3S 003: 3S -23.407724236 Ry :3PP003: 3P* -18.228945948 Ry :3P 003: 3P -17.458188186 Ry :3DD003: 3D* -8.371345621 Ry :3D 003: 3D -8.236853612 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.450150409 0.000000000 0.000000000 -71.450150409 :1S 004: 1S -1169.798109588 Ry :2S 004: 2S -157.408845160 Ry :2PP004: 2P* -143.147084344 Ry :2P 004: 2P -138.119076633 Ry :3S 004: 3S -23.407861459 Ry :3PP004: 3P* -18.229083365 Ry :3P 004: 3P -17.458326071 Ry :3DD004: 3D* -8.371485011 Ry :3D 004: 3D -8.236993178 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.615404305 0.000000000 0.000000000 -61.615404305 :1S 005: 1S -1169.797825997 Ry :2S 005: 2S -157.408548691 Ry :2PP005: 2P* -143.146788597 Ry :2P 005: 2P -138.118780719 Ry :3S 005: 3S -23.407573455 Ry :3PP005: 3P* -18.228795053 Ry :3P 005: 3P -17.458037851 Ry :3DD005: 3D* -8.371194964 Ry :3D 005: 3D -8.236703158 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.282665921 0.000000000 0.000000000 -71.282665921 :1S 006: 1S -1169.798320533 Ry :2S 006: 2S -157.409045935 Ry :2PP006: 2P* -143.147286549 Ry :2P 006: 2P -138.119278595 Ry :3S 006: 3S -23.408053569 Ry :3PP006: 3P* -18.229275433 Ry :3P 006: 3P -17.458517829 Ry :3DD006: 3D* -8.371676198 Ry :3D 006: 3D -8.237184243 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.213353715 0.000000000 0.000000000 -274.213353715 :1S 007: 1S -36.558672163 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.420141822 0.000000000 0.000000000 -273.420141822 :1S 008: 1S -36.558871214 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.211072649 0.000000000 0.000000000 -274.211072649 :1S 009: 1S -36.558710402 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.391414808 0.000000000 0.000000000 -273.391414808 :1S 010: 1S -36.558880119 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.754624248 153.972812608 -153.974292365 -1.169037846 :1S 011: 1S -36.613605098 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.732103584 153.959170389 -153.956066683 1.171458819 :1S 012: 1S -36.613643460 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980429 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.054310 0.000000 5496468.658099 5504170.712409 :RTO002: 2 7702.083462 0.000000 5496468.664051 5504170.747513 :RTO003: 3 163.909868 0.000000 72195.828790 72359.738658 :RTO004: 4 163.930930 0.000000 72195.827348 72359.758279 :RTO005: 5 163.907769 0.000000 72195.827648 72359.735418 :RTO006: 6 163.933625 0.000000 72195.828026 72359.761651 :RTO007: 7 15.099904 0.000000 304.081910 319.181814 :RTO008: 8 15.101002 0.000000 304.081802 319.182804 :RTO009: 9 15.100030 0.000000 304.081943 319.181973 :RTO010: 10 15.101141 0.000000 304.081817 319.182958 :RTO011: 11 14.907074 0.000000 304.063096 318.970170 :RTO012: 12 14.907159 0.000000 304.063136 318.970294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3401361 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2636919 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2636887 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041829 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038995 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5040962 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040130 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814699 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814482 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815096 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814408 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116179 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116821 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00430 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3479339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2625309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2625467 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040653 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039814 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041659 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037843 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815693 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815101 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815418 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815088 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114608 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114452 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008962 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008306 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001445 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000526 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000607 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0002190 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000973 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000569 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000703 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000536 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001801 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002819 :DIS : CHARGE DISTANCE ( 0.0008962 for atom 1 spin 1) 0.0002433 :BIG check (qbig,qrms,qtot) 0.299D-03 0.254D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.419605721258752E-009 56 :PLANE: INTERSTITIAL TOTAL 102.90262 DISTAN 0.268D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.580D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.214D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Bounds 0.528D-01 0.200D+00 0.338D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 2.141 RED 0.601 PRED 0.178 NEXT 0.296 :INFO : DMIXM and Projections 0.528D-01 0.296D+00 :DIRP : |BROYD|= 0.651D-03 |PRATT|= 0.404D-03 ANGLE= 141.2 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.874D-03 ANGLE= 137.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3487161 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2624336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2624523 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040890 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039357 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041751 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037719 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815690 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815007 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815395 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815025 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114656 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114601 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.58232518 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.176 0.000 0.000 -5.176 partial forces :FOR002: 2.ATOM 4.780 0.000 0.000 4.780 partial forces :FOR003: 3.ATOM 4.576 0.000 0.000 -4.576 partial forces :FOR004: 4.ATOM 4.735 0.000 0.000 -4.735 partial forces :FOR005: 5.ATOM 4.615 0.000 0.000 -4.615 partial forces :FOR006: 6.ATOM 4.802 0.000 0.000 -4.802 partial forces :FOR007: 7.ATOM 90.065 0.000 0.000 90.065 partial forces :FOR008: 8.ATOM 89.253 0.000 0.000 89.253 partial forces :FOR009: 9.ATOM 90.157 0.000 0.000 90.157 partial forces :FOR010: 10.ATOM 89.297 0.000 0.000 89.297 partial forces :FOR011: 11.ATOM 78.972 -55.841 55.841 0.470 partial forces :FOR012: 12.ATOM 78.913 -55.800 55.799 -0.370 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.176 partial forces :FCA002: 2.ATOM 0.000 0.000 4.780 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.576 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.735 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.615 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.802 partial forces :FCA007: 7.ATOM 0.000 0.000 90.065 partial forces :FCA008: 8.ATOM 0.000 0.000 89.253 partial forces :FCA009: 9.ATOM 0.000 0.000 90.157 partial forces :FCA010: 10.ATOM 0.000 0.000 89.297 partial forces :FCA011: 11.ATOM -55.841 55.841 0.470 partial forces :FCA012: 12.ATOM -55.800 55.799 -0.370 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.176133333 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.779740743 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.575790424 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.735436754 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.614927800 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.801951680 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.064754406 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.253463084 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.157480253 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.297357227 partial forces :FGL011: 11.ATOM -55.841167210 55.840546762 0.469669138 partial forces :FGL012: 12.ATOM -55.799924806 55.799209904 -0.369665832 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84038E-01 :EFG001: EFG = -0.55472 *10**21 V / m**2 V20 TOT/SRF= -0.48040 -0.09870 V22 TOT/SRF= 0.00347 0.00003 V22M TOT/SRF= -0.00300 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28082 -0.00300 0.00000 0.28194 0.00000 0.00000 -0.00300 0.27389 0.00000 0.00000 0.27277 0.00000 0.00000 0.00000 -0.55472 0.00000 0.00000 -0.55472 MAIN DIRECTIONS OF THE EFG 1.0000 0.3730 0.0000 -0.3730 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 20.5 :ETA001: ASYMM. ETA = 0.01653 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84034E-01 :EFG002: EFG = -0.55404 *10**21 V / m**2 V20 TOT/SRF= -0.47981 -0.09870 V22 TOT/SRF= 0.00476 0.00002 V22M TOT/SRF= 0.00189 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28178 0.00189 0.00000 0.28214 0.00000 0.00000 0.00189 0.27226 0.00000 0.00000 0.27190 0.00000 0.00000 0.00000 -0.55404 0.00000 0.00000 -0.55404 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1911 0.0000 0.1911 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 10.8 :ETA002: ASYMM. ETA = 0.01848 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25191E+00 :EFG003: EFG = 6.42166 *10**21 V / m**2 V20 TOT/SRF= -5.39574 -0.03090 V22 TOT/SRF= -0.00946 -0.00007 V22M TOT/SRF= -3.30641 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10578 -3.30641 0.00000 -0.19119 0.00000 0.00000 -3.30641 3.12469 0.00000 0.00000 6.42166 0.00000 0.00000 0.00000 -6.23047 0.00000 0.00000 -6.23047 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9971 0.0000 0.9971 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94045 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25165E+00 :EFG004: EFG = 6.38207 *10**21 V / m**2 V20 TOT/SRF= -5.37605 -0.03091 V22 TOT/SRF= 0.00468 0.00008 V22M TOT/SRF= -3.27821 -0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10855 -3.27821 0.00000 6.38207 0.00000 0.00000 -3.27821 3.09918 0.00000 0.00000 -0.17435 0.00000 0.00000 0.00000 -6.20773 0.00000 0.00000 -6.20773 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 = 0.94536 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25197E+00 :EFG005: EFG = 6.42213 *10**21 V / m**2 V20 TOT/SRF= -5.39693 -0.03091 V22 TOT/SRF= -0.00819 -0.00007 V22M TOT/SRF= 3.30620 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10773 3.30620 0.00000 -0.19030 0.00000 0.00000 3.30620 3.12411 0.00000 0.00000 6.42213 0.00000 0.00000 0.00000 -6.23183 0.00000 0.00000 -6.23183 MAIN DIRECTIONS OF THE EFG 1.0000 0.9975 0.0000 -0.9975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94074 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25160E+00 :EFG006: EFG = 6.38146 *10**21 V / m**2 V20 TOT/SRF= -5.37674 -0.03091 V22 TOT/SRF= 0.00682 0.00008 V22M TOT/SRF= 3.27719 0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11109 3.27719 0.00000 6.38146 0.00000 0.00000 3.27719 3.09744 0.00000 0.00000 -0.17293 0.00000 0.00000 0.00000 -6.20853 0.00000 0.00000 -6.20853 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9979 0.0000 0.9979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94580 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69545E+00 :EFG007: EFG = 8.06206 *10**21 V / m**2 V20 TOT/SRF= 6.98195 0.56494 V22 TOT/SRF= 0.00807 -0.00002 V22M TOT/SRF= -0.04978 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02296 -0.04978 0.00000 -3.98060 0.00000 0.00000 -0.04978 -4.03910 0.00000 0.00000 -4.08146 0.00000 0.00000 0.00000 8.06206 0.00000 0.00000 8.06206 MAIN DIRECTIONS OF THE EFG 1.0000 0.8509 0.0000 -0.8509 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.4 :ETA007: ASYMM. ETA = 0.01251 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69522E+00 :EFG008: EFG = 8.01282 *10**21 V / m**2 V20 TOT/SRF= 6.93930 0.56451 V22 TOT/SRF= -0.00345 0.00008 V22M TOT/SRF= -0.07888 -0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00986 -0.07888 0.00000 -4.08537 0.00000 0.00000 -0.07888 -4.00296 0.00000 0.00000 -3.92745 0.00000 0.00000 0.00000 8.01282 0.00000 0.00000 8.01282 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9572 0.0000 0.9572 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.7 :ETA008: ASYMM. ETA = 0.01971 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69546E+00 :EFG009: EFG = 8.05985 *10**21 V / m**2 V20 TOT/SRF= 6.98003 0.56490 V22 TOT/SRF= 0.00770 -0.00006 V22M TOT/SRF= 0.07916 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02222 0.07916 0.00000 -3.95039 0.00000 0.00000 0.07916 -4.03762 0.00000 0.00000 -4.10946 0.00000 0.00000 0.00000 8.05985 0.00000 0.00000 8.05985 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9074 0.0000 0.9074 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.2 :ETA009: ASYMM. ETA = 0.01974 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69523E+00 :EFG010: EFG = 8.01061 *10**21 V / m**2 V20 TOT/SRF= 6.93740 0.56450 V22 TOT/SRF= -0.00184 0.00014 V22M TOT/SRF= 0.05177 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00715 0.05177 0.00000 -4.05711 0.00000 0.00000 0.05177 -4.00347 0.00000 0.00000 -3.95350 0.00000 0.00000 0.00000 8.01061 0.00000 0.00000 8.01061 MAIN DIRECTIONS OF THE EFG 1.0000 0.9651 0.0000 -0.9651 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.0 :ETA010: ASYMM. ETA = 0.01293 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54907E+00 :EFG011: EFG = 12.85560 *10**21 V / m**2 V20 TOT/SRF= -5.99417 -0.55166 V22 TOT/SRF= 0.00032 -0.00000 V22M TOT/SRF= 9.39478 0.95613 V21 TOT/SRF= 0.05734 0.00069 V21M TOT/SRF= -0.11495 -0.00157 3.46106 9.39478 0.05734 12.85560 0.00000 0.00000 9.39478 3.46041 -0.11495 0.00000 -5.91924 0.00000 0.05734 -0.11495 -6.92147 0.00000 0.00000 -6.93636 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0845 1.0000 -0.9995 0.0874 -0.0029 0.1719 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07912 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54905E+00 :EFG012: EFG = 12.85581 *10**21 V / m**2 V20 TOT/SRF= -5.99494 -0.55166 V22 TOT/SRF= 0.00036 -0.00000 V22M TOT/SRF= 9.39456 0.95612 V21 TOT/SRF= -0.05930 -0.00071 V21M TOT/SRF= 0.11255 0.00155 3.46154 9.39456 -0.05930 12.85581 0.00000 0.00000 9.39456 3.46082 0.11255 0.00000 -5.91867 0.00000 -0.05930 0.11255 -6.92236 0.00000 0.00000 -6.93714 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0843 1.0000 -0.9996 -0.0869 0.0027 -0.1712 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07922 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 23.229468039 0.000000000 0.000000000 -23.229468039 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 21.883651620 0.000000000 0.000000000 21.883651620 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.299898737 0.000000000 0.000000000 57.299898737 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.854604726 0.000000000 0.000000000 66.854604726 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.051192488 0.000000000 0.000000000 57.051192488 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.615017941 0.000000000 0.000000000 66.615017941 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.274690785 0.000000000 0.000000000 364.274690785 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.650907189 0.000000000 0.000000000 362.650907189 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.367267873 0.000000000 0.000000000 364.367267873 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.686700684 0.000000000 0.000000000 362.686700684 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.742762284 -209.824750093 209.825849696 1.718725005 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.692151725 -209.792554485 209.787430037 -1.597240135 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230587E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230587E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230608E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230608E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505950E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505950E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502653E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502653E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505950E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505950E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502611E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502611E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466514E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466514E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490691E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490691E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467171E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467171E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491801E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491801E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347041E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347041E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347022E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347022E-02 :DEN : DENSITY INTEGRAL = -154649.64645314 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65275 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05627 -1.05622 :VZERO:v0,v0c,v0x 0.18809 0.65275 -0.46466 v5,v5c,v5x 0.18809 0.65275 -0.46466 :VZERY:v0,v0c,v0x -1.99243 -1.05627 -0.93617 v5,v5c,v5x -1.99238 -1.05622 -0.93617 :VZERX:v0,v0c,v0x -0.09589 0.50965 -0.60553 v5,v5c,v5x -0.09589 0.50965 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 158 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6557 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 145 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 162 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 146 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 144 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 145 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 169 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 172 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0005: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 170 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 199 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 200 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 206 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 204 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2723130 -6.2723112 -6.2723096 -6.2723094 -6.2720031 :EIG00006: -6.2720030 -6.2720023 -6.2720023 -3.6591192 -3.6591151 :EIG00011: -3.6591128 -3.6591107 -3.6591054 -3.6591045 -3.6590943 :EIG00016: -3.6590827 -3.6590516 -3.6590446 -3.6590347 -3.6590324 :EIG00021: -3.6590276 -3.6590230 -3.6590159 -3.6590135 -3.6573993 :EIG00026: -3.6573550 -3.6573448 -3.6573220 -3.6572996 -3.6572987 :EIG00031: -3.6572958 -3.6572742 -3.6513754 -3.6513747 -3.6513567 :EIG00036: -3.6513495 -3.6513157 -3.6513093 -3.6512917 -3.6512883 :EIG00041: -3.6504573 -3.6504488 -3.6504372 -3.6504365 -3.6504309 :EIG00046: -3.6504281 -3.6504262 -3.6504170 -3.6504041 -3.6503880 :EIG00051: -3.6503786 -3.6503769 -3.6503700 -3.6503676 -3.6503644 :EIG00056: -3.6503607 -3.6412126 -3.6412087 -3.6412037 -3.6411995 :EIG00061: -3.6411587 -3.6411567 -3.6411537 -3.6411452 -3.1013879 :EIG00066: -3.1013824 -3.1013613 -3.1013586 -3.1013487 -3.1013435 :EIG00071: -3.1013421 -3.1013398 -3.0999497 -3.0999406 -3.0999260 :EIG00076: -3.0999242 -3.0999233 -3.0999165 -3.0999055 -3.0998918 :EIG00081: -3.0899574 -3.0899382 -3.0899338 -3.0899308 -3.0898706 :EIG00086: -3.0898706 -3.0898571 -3.0898571 -1.9094599 -1.9091575 :EIG00091: -1.9086493 -1.9081852 -1.9053067 -1.9048587 -1.9044557 :EIG00096: -1.9043679 -1.9042779 -1.9042599 -1.9041382 -1.9039208 :EIG00101: -1.9031742 -1.9031725 -1.9031629 -1.9031627 -0.8798757 :EIG00106: -0.8790281 -0.8778458 -0.8770245 -0.8159208 -0.8159190 :EIG00111: -0.8158310 -0.8158280 -0.7858174 -0.7857858 -0.7857571 :EIG00116: -0.7856726 -0.7846512 -0.7846354 -0.7845464 -0.7845430 :EIG00121: -0.7255124 -0.7239936 -0.7192745 -0.7192607 -0.7191188 :EIG00126: -0.7178466 -0.7178456 -0.7109052 -0.7015821 -0.6987310 :EIG00131: -0.6987294 -0.6971994 -0.6971983 -0.6971794 -0.6955321 :EIG00136: -0.6949666 -0.6135207 -0.6135192 -0.6107654 -0.6107518 :EIG00141: -0.6059001 -0.6058755 -0.6002810 -0.6002711 -0.5956163 :EIG00146: -0.5956011 -0.5936634 -0.5936183 -0.5914500 -0.5914371 :EIG00151: -0.5899760 -0.5899177 -0.5873245 -0.5873206 -0.5852139 :EIG00156: -0.5850991 -0.5817276 -0.5813384 -0.5810367 -0.5790918 :EIG00161: -0.5756221 -0.5741065 -0.5716641 -0.5707519 -0.5706933 :EIG00166: -0.5703650 -0.5698429 -0.5688122 -0.5686914 -0.5680479 :EIG00171: -0.5678049 -0.5655342 -0.5649365 -0.5635386 -0.5634496 :EIG00176: -0.5622010 -0.5620634 -0.5617841 -0.5617592 -0.5610518 :EIG00181: -0.5489250 -0.5435578 -0.5433294 -0.5420801 -0.0299010 :EIG00186: -0.0298957 -0.0298739 -0.0298716 -0.0247401 -0.0247373 :EIG00191: -0.0247126 -0.0246991 0.0718940 0.0718957 0.0734134 :EIG00196: 0.0734277 0.1554085 0.1554213 0.1564215 0.1564695 :EIG00201: 0.1584044 0.1584444 0.1594306 0.1594382 0.1845025 :EIG00206: 0.1847365 0.1866769 0.1890119 0.1927113 0.1927126 :EIG00211: 0.1962233 0.1962241 0.2040824 0.2042989 0.2049364 :EIG00216: 0.2056757 0.2083334 0.2086904 0.2092646 0.2097027 :EIG00221: 0.2447955 0.2538548 0.2640999 0.2683694 0.2893001 :EIG00226: 0.2894644 0.2898023 0.2899716 0.2905316 0.2908968 :EIG00231: 0.2915367 0.2929864 0.3314014 0.3319148 0.3356694 :EIG00236: 0.3372712 0.3497258 0.3504201 0.3514583 0.3523511 :EIG00241: 0.3586832 0.3587136 0.3616688 0.3617883 0.3617992 :EIG00246: 0.3631448 0.3638103 0.3645300 0.3654604 0.3666163 :EIG00251: 0.3753163 0.3823836 0.3827524 0.3829328 0.3838366 :EIG00256: 0.3843126 0.3904716 0.3944168 0.3957156 0.3965808 :EIG00261: 0.3982984 0.3991567 0.4003473 0.4010953 0.4019186 :EIG00266: 0.4033565 0.4136379 0.4166142 0.4171163 0.4195694 :EIG00271: 0.4216585 0.4220056 0.4229962 0.4232467 0.4258773 :EIG00276: 0.4259436 0.4260079 0.4262464 0.4300123 0.4307011 :EIG00281: 0.4375775 0.4376179 0.4448301 0.4448504 0.5122688 :EIG00286: 0.5123441 0.5194152 0.5195727 0.5288069 0.5290992 :EIG00291: 0.5344967 0.5347449 0.5451801 0.5451828 0.5456961 :EIG00296: 0.5457270 0.6129627 0.6130232 0.6131937 0.6138980 :EIG00301: 0.6151384 0.6160296 0.6163004 0.6165371 0.6868316 :EIG00306: 0.6868395 0.6877422 0.6877683 0.7260732 0.7312987 :EIG00311: 0.7341567 0.7343037 0.7960990 0.8047840 0.8081120 :EIG00316: 0.8182382 0.8195700 0.8290695 0.8373252 0.8377425 :EIG00321: 0.8397273 0.8400212 0.8428738 0.8564144 0.8762774 :EIG00326: 0.8763151 0.8928351 0.8929077 0.9195380 0.9196385 :EIG00331: 0.9197243 0.9364654 0.9431678 0.9437375 0.9458695 :EIG00336: 0.9563863 0.9648624 0.9691100 0.9873607 0.9997054 :EIG00341: 0.9997844 0.9998552 1.0001021 1.0022241 1.0113877 :EIG00346: 1.0241624 1.0256242 1.0258444 1.0267081 1.0276196 :EIG00351: 1.0387439 1.0412564 1.0425166 1.0442390 1.0495049 :EIG00356: 1.0528816 1.0537469 1.0540021 1.0556891 1.0571184 :EIG00361: 1.0573252 1.0573684 1.0574371 1.0586838 1.0639198 :EIG00366: 1.0724734 1.0780914 1.0804127 1.0915182 1.0916085 :EIG00371: 1.1145697 1.1150669 1.1248752 1.1338759 1.1438506 :EIG00376: 1.1499141 1.1626423 1.1635956 1.1812009 1.1841936 :EIG00381: 1.1860727 1.1860792 1.1888753 1.1908817 1.1958903 :EIG00386: 1.1961109 1.2008663 1.2015176 1.2041319 1.2095410 :EIG00391: 1.2105498 1.2122808 1.2133170 1.2178698 1.2199556 :EIG00396: 1.2202444 1.2284486 1.2287082 1.2287856 1.2334128 :EIG00401: 1.2336350 1.2342342 1.2363863 1.2369600 1.2402225 :EIG00406: 1.2482050 1.2504696 1.2534565 1.2843220 1.2844672 :EIG00411: 1.3133162 1.3198607 1.3202729 1.3251803 1.3279429 :EIG00416: 1.3281038 1.3316093 1.3369448 1.3646284 1.3670609 :EIG00421: 1.3710670 1.3760614 1.3788157 1.3792710 1.3793631 :EIG00426: 1.4056048 1.4064956 1.4292954 1.4650762 1.4653215 :EIG00431: 1.4765312 1.4767850 1.4773306 1.4774276 1.4884273 :EIG00436: 1.4894543 1.4985973 1.5119831 1.5142075 1.5230324 :EIG00441: 1.5233642 1.5310957 1.5418160 1.5422942 1.5438620 :EIG00446: 1.5458463 1.5466942 1.5628349 1.5775966 1.5835250 :EIG00451: 1.5911905 1.5942588 1.6023450 1.6027780 1.6041592 :EIG00456: 1.6045998 1.6086885 1.6145088 1.6148563 1.6181925 :EIG00461: 1.6230925 1.6244776 1.6256967 1.6258032 1.6407078 :EIG00466: 1.6431165 1.6599027 1.6638452 1.6741235 1.6862356 :EIG00471: 1.6960424 1.6984170 1.7068140 1.7163288 1.7210153 :EIG00476: 1.7215956 1.7223640 1.7298374 1.7306815 1.7513096 :EIG00481: 1.7598089 1.7643045 1.7700533 1.8000823 1.8145426 :EIG00486: 1.8177815 1.8356655 1.8357567 1.8420361 1.8422545 :EIG00491: 1.8622908 1.8624806 1.8734355 1.8755198 1.8895956 :EIG00496: 1.9007771 1.9008202 1.9106387 1.9152955 1.9204514 :EIG00501: 1.9366042 1.9472061 1.9521875 1.9554749 1.9579678 :EIG00506: 1.9603068 1.9622952 1.9670420 1.9751823 1.9768880 :EIG00511: 1.9769870 2.0042543 2.0173935 2.0231714 2.0246743 :EIG00516: 2.0284511 2.0358882 2.0368588 2.0369455 2.0473963 :EIG00521: 2.0562811 2.0567888 2.0573384 2.0644226 2.0669781 :EIG00526: 2.0696679 2.0722670 2.0725094 2.0787278 2.0805500 :EIG00531: 2.0815366 2.0828934 2.0861198 2.0863707 2.0874232 :EIG00536: 2.0899113 2.0968925 2.0970859 2.1091212 2.1144469 :EIG00541: 2.1200261 2.1288723 2.1349980 2.1373945 2.1387058 :EIG00546: 2.1393102 2.1412333 2.1451363 2.1463654 2.1516383 :EIG00551: 2.1529102 2.1536595 2.1567244 2.1594222 2.1616945 :EIG00556: 2.1621116 2.1635038 2.1689428 2.1693663 2.1698582 :EIG00561: 2.1715804 2.1746650 2.1816464 2.1833929 2.1934995 :EIG00566: 2.1984193 2.1984627 2.2169707 2.2197895 2.2215182 :EIG00571: 2.2309028 2.2412881 2.2483094 2.2494290 2.2892417 :EIG00576: 2.2934127 2.2986223 2.3011620 2.3028650 2.3079357 :EIG00581: 2.3123637 2.3141831 2.3165281 2.3199218 2.3238781 :EIG00586: 2.3263801 2.3443568 2.3469183 2.3550233 2.3583366 :EIG00591: 2.3590705 2.3599514 2.3633206 2.3635410 2.3643466 :EIG00596: 2.3726277 2.3759972 2.3764120 2.3798447 2.3881600 :EIG00601: 2.3907110 2.3953451 2.4037174 2.4049898 2.4085044 :EIG00606: 2.4089801 2.4095098 2.4109564 2.4114984 2.4195166 :EIG00611: 2.4262185 2.4265027 2.4359959 2.4365107 2.4398733 :EIG00616: 2.4401349 2.4420704 2.4424658 2.4484257 2.4507850 :EIG00621: 2.4528820 2.4571258 2.4607306 2.4618435 2.4647915 :EIG00626: 2.4662252 2.4693484 2.4700380 2.4863749 2.4915739 :EIG00631: 2.4936637 2.4950638 2.4980508 2.5009854 2.5184240 :EIG00636: 2.5229418 2.5264800 2.5272619 2.5304771 2.5336336 :EIG00641: 2.5360325 2.5430242 2.5447635 2.5454836 2.5499395 :EIG00646: 2.5526554 2.5588520 2.5595006 2.5613106 2.5631278 :EIG00651: 2.5679308 2.5697214 2.5802420 2.5836375 2.5864208 :EIG00656: 2.5910308 2.6052310 2.6056151 2.6061758 2.6141297 :EIG00661: 2.6186166 2.6249755 2.6378161 2.6386632 2.6474003 :EIG00666: 2.6544521 2.6557112 2.6564914 2.6586451 2.6628341 :EIG00671: 2.6746199 2.6751893 2.6752464 2.6825104 2.6854091 :EIG00676: 2.6870137 2.6875925 2.6889783 2.7176850 2.7229011 :EIG00681: 2.7252801 2.7257623 2.7315864 2.7345135 2.7356485 :EIG00686: 2.7510101 2.7553711 2.7572343 2.7595499 2.7627475 :EIG00691: 2.7662063 2.7663216 2.7665552 2.7671653 2.7687060 :EIG00696: 2.7721909 2.7774529 2.7778021 2.7914517 2.7951001 :EIG00701: 2.7968173 2.8020104 2.8071855 2.8104264 2.8157726 :EIG00706: 2.8168313 2.8196307 2.8301637 2.8309440 2.8313400 :EIG00711: 2.8339743 2.8374241 2.8401989 2.8420017 2.8434951 :EIG00716: 2.8442366 2.8481993 2.8489286 2.8503129 2.8575305 :EIG00721: 2.8604050 2.8618125 2.8704021 2.8789350 2.8874930 :EIG00726: 2.8953668 2.8986375 2.8998692 2.9091577 2.9096154 :EIG00731: 2.9170254 2.9173493 2.9178108 2.9202638 2.9244955 :EIG00736: 2.9247472 2.9279301 2.9350445 2.9439220 2.9506871 :EIG00741: 2.9519981 2.9531883 2.9535152 2.9593208 2.9643504 :EIG00746: 2.9724868 2.9772767 2.9793631 2.9903038 2.9951680 :EIG00751: 3.0067819 3.0223728 3.0272179 3.0285073 3.0307183 :EIG00756: 3.0342924 3.0356169 3.0375258 3.0451214 3.0481847 :EIG00761: 3.0499918 3.0524656 3.0558458 3.0583121 3.0626689 :EIG00766: 3.0711467 3.0720975 3.0816180 3.0826468 3.0856498 :EIG00771: 3.0921886 3.0940334 3.0980903 3.1059843 3.1083258 :EIG00776: 3.1160415 3.1169712 3.1185134 3.1225483 3.1242296 :EIG00781: 3.1252755 3.1321392 3.1329347 3.1413853 3.1447898 :EIG00786: 3.1476937 3.1494039 3.1504337 3.1568617 3.1628451 :EIG00791: 3.1640163 3.1666723 3.1677866 3.1717271 3.1723185 :EIG00796: 3.1738884 3.1760817 3.1824980 3.1856021 3.1868158 :EIG00801: 3.1895131 3.1939981 3.1951156 3.2038680 3.2055544 :EIG00806: 3.2056557 3.2193734 3.2239388 3.2263033 3.2288396 :EIG00811: 3.2307885 3.2376554 3.2434213 3.2443598 3.2456137 :EIG00816: 3.2516659 3.2528829 3.2571690 3.2589122 3.2761415 :EIG00821: 3.2783185 3.2839998 3.2913154 3.2951303 3.2983099 :EIG00826: 3.3054367 3.3128854 3.3171327 3.3300519 3.3569399 :EIG00831: 3.3658949 3.3716750 3.3738989 3.3787840 3.3799213 :EIG00836: 3.3841370 3.3875569 3.3879025 3.3882552 3.3974605 :EIG00841: 3.4016145 3.4025323 3.4110729 3.4123981 3.4145992 :EIG00846: 3.4206558 3.4318116 3.4337475 3.4355574 3.4355762 :EIG00851: 3.4454820 3.4479232 3.4494752 3.4507018 3.4563293 :EIG00856: 3.4586861 3.4588325 3.4643930 3.4668224 3.4694556 :EIG00861: 3.4719533 3.4769659 3.4807235 3.4890368 3.4956044 :EIG00866: 3.4977374 3.5012636 3.5021993 3.5031690 3.5069029 :EIG00871: 3.5083783 3.5083860 3.5136089 3.5155703 3.5207201 :EIG00876: 3.5229895 3.5234743 3.5241698 3.5261072 3.5408324 :EIG00881: 3.5473473 3.5498469 3.5523472 3.5584618 3.5587978 :EIG00886: 3.5622907 3.5663895 3.5678215 3.5760098 3.5764995 :EIG00891: 3.5783128 3.5816272 3.5865217 3.5929648 3.5934435 :EIG00896: 3.6018073 3.6024739 3.6033694 3.6070203 3.6100026 :EIG00901: 3.6100709 3.6132549 3.6136852 3.6140430 3.6205256 :EIG00906: 3.6214506 3.6247476 3.6251499 3.6270247 3.6313981 :EIG00911: 3.6350565 3.6395655 3.6439660 3.6474453 3.6511988 :EIG00916: 3.6532658 3.6590634 3.6626228 3.6688702 3.6695571 :EIG00921: 3.6907548 3.6937316 3.6986408 3.7055200 3.7087886 :EIG00926: 3.7106135 3.7130841 3.7140207 3.7169080 3.7176817 :EIG00931: 3.7235231 3.7266596 3.7326749 3.7343238 3.7433270 :EIG00936: 3.7514576 3.7517993 3.7543484 3.7611476 3.7612207 :EIG00941: 3.7632899 3.7661126 3.7670995 3.7698566 3.7760367 :EIG00946: 3.7779463 3.7797311 3.7809461 3.7884533 3.7905742 :EIG00951: 3.7970627 3.7981122 3.8016041 3.8043412 3.8064285 :EIG00956: 3.8065400 3.8073268 3.8199969 3.8203384 3.8205280 :EIG00961: 3.8232389 3.8238459 3.8278315 3.8304181 3.8415649 :EIG00966: 3.8421089 3.8433744 3.8484147 3.8505968 3.8543303 :EIG00971: 3.8559710 3.8575280 3.8624431 3.8631601 3.8694800 :EIG00976: 3.8707095 3.8737748 3.8741187 3.8784623 3.8798359 :EIG00981: 3.8840003 3.8863597 3.8897922 3.8927784 3.8932409 :EIG00986: 3.8976896 3.9059511 3.9119517 3.9137228 3.9157814 :EIG00991: 3.9162528 3.9173760 3.9200117 3.9209942 3.9232488 :EIG00996: 3.9233481 3.9346627 3.9364848 3.9400391 3.9400527 :EIG01001: 3.9401724 3.9473361 3.9501670 3.9544599 3.9572582 :EIG01006: 3.9640955 3.9665849 3.9675134 3.9732418 3.9742594 :EIG01011: 3.9765181 3.9785674 3.9811275 3.9815469 3.9824772 :EIG01016: 3.9924963 3.9944081 3.9982771 3.9992419 4.0174882 :EIG01021: 4.0187161 4.0192286 4.0219749 4.0236242 4.0264903 :EIG01026: 4.0293079 4.0339881 4.0363294 4.0458616 4.0500914 :EIG01031: 4.0511661 4.0521450 4.0579444 4.0624492 4.0631676 :EIG01036: 4.0675312 4.0743603 4.0748722 4.0821822 4.0844004 :EIG01041: 4.0864030 4.0875511 4.0878810 4.0911977 4.0946349 :EIG01046: 4.1040717 4.1075464 4.1097561 4.1106285 4.1106537 :EIG01051: 4.1177907 4.1254585 4.1288348 4.1346093 4.1443239 :EIG01056: 4.1462220 4.1493819 4.1547981 4.1594221 4.1656303 :EIG01061: 4.1704694 4.1746831 4.1803020 4.1821076 4.1839954 :EIG01066: 4.1900250 4.1920645 4.1954369 4.1978532 4.1986158 :EIG01071: 4.2051504 4.2095548 4.2142011 4.2159913 4.2201005 :EIG01076: 4.2207361 4.2212678 4.2380096 4.2496502 4.2499838 :EIG01081: 4.2590324 4.2646913 4.2660566 4.2702769 4.2728725 :EIG01086: 4.2765302 4.2771181 4.2809072 4.2855181 4.2885287 :EIG01091: 4.2906140 4.2945040 4.2982302 4.2985195 4.3021156 :EIG01096: 4.3033926 4.3051722 4.3202093 4.3251684 4.3302512 :EIG01101: 4.3304247 4.3354484 4.3404860 4.3425272 4.3454077 :EIG01106: 4.3460198 4.3521897 4.3627136 4.3663917 4.3667787 :EIG01111: 4.3681138 4.3719009 4.3758247 4.3812255 4.3829801 :EIG01116: 4.3896762 4.3974374 4.3974489 4.4002752 4.4018953 :EIG01121: 4.4040711 4.4057031 4.4085461 4.4160528 4.4207209 :EIG01126: 4.4253470 4.4270272 4.4276374 4.4287634 4.4302388 :EIG01131: 4.4345447 4.4352573 4.4413019 4.4435599 4.4451075 :EIG01136: 4.4506200 4.4509957 4.4510329 4.4530957 4.4609758 :EIG01141: 4.4631175 4.4647793 4.4654325 4.4668624 4.4714234 :EIG01146: 4.4723606 4.4741509 4.4795452 4.4885683 4.4929839 :EIG01151: 4.4948230 4.4960403 4.5011970 4.5018404 4.5058306 :EIG01156: 4.5063463 4.5150132 4.5163013 4.5196041 4.5213675 :EIG01161: 4.5225369 4.5389909 4.5394357 4.5408528 4.5445121 :EIG01166: 4.5479430 4.5531599 4.5583920 4.5598483 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4.8542223 4.8602909 4.8742755 4.8766051 4.8846980 :EIG01256: 4.8880342 4.8894000 4.8906920 4.8930320 4.8935370 :EIG01261: 4.8980042 4.8987349 4.8995433 4.9010650 4.9096940 :EIG01266: 4.9136734 4.9173510 4.9182451 4.9201607 4.9221023 :EIG01271: 4.9227056 4.9253187 4.9279746 4.9311930 4.9318281 :EIG01276: 4.9324056 4.9345470 4.9396168 4.9490124 4.9491215 :EIG01281: 4.9515172 4.9544141 4.9546650 4.9603690 4.9610313 :EIG01286: 4.9686252 4.9730735 4.9747906 4.9749021 4.9793176 :EIG01291: 4.9829275 4.9849451 4.9921189 4.9931608 4.9962148 :EIG01296: 4.9972888 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2723130 -6.2723130 -6.2723112 -6.2723112 -6.2723096 -6.2723096 -6.2723094 -6.2723094 -6.2720031 -6.2720031 -6.2720030 -6.2720030 -6.2720023 -6.2720023 -6.2720023 -6.2720023 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.265024 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9824 5.057014.0457 1.0352 1.0352 1.0326 0.6821 1.2637 0.7048 1.2888 1.2890 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: 2.0255 -6.1663 5.8369 -3.0930 0.3143 -0.2764 14.0011 -3.6507 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 0.2143 0.1455 0.2398 4.7427 0.4431 0.0446 0.2743 QXX QXY QYY QZZ UP TO R :VZZ001: -0.01890 -0.00286 -0.02640 0.04530 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.265023 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.057014.0457 1.0352 1.0352 1.0326 0.6821 1.2637 0.7048 1.2888 1.2889 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: 2.0255 -6.1666 5.8368 -3.0930 0.3145 -0.2762 14.0011 -3.6508 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: 0.1454 0.2141 0.1455 0.2399 4.7425 0.4431 0.0446 0.2740 QXX QXY QYY QZZ UP TO R :VZZ002: -0.01838 0.00163 -0.02877 0.04716 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504340 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.9000 5.2134 -0.5881 0.0110 -0.3875 0.0017 -0.5047 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 0.3212 0.1675 0.3213 0.1497 0.3071 0.0123 0.3043 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09674 -3.28454 3.11601 -6.21275 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504064 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9133 -1.9002 5.2137 -0.5883 0.0114 -0.3753 0.0017 -0.5021 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 0.3216 0.1671 0.3213 0.1489 0.3054 0.0124 0.3042 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09824 -3.25725 3.08866 -6.18689 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504348 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9459 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.8999 5.2134 -0.5880 0.0110 -0.3876 0.0017 -0.5036 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 0.3215 0.1675 0.3213 0.1497 0.3073 0.0123 0.3046 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09848 3.28428 3.11460 -6.21308 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504078 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9133 -1.9003 5.2137 -0.5884 0.0114 -0.3750 0.0017 -0.5022 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 0.3213 0.1671 0.3218 0.1489 0.3057 0.0124 0.3042 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09994 3.25625 3.08689 -6.18683 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481440 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6398 -0.6872 0.1152 -0.1788 0.0028 -1.1785 0.0007 -1.5826 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: 0.0330 0.2387 3.6755 0.2870 0.0110 0.4044 0.0026 0.4164 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67602 -0.04988 -3.69409 7.37011 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481453 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7907 0.0137 0.0033 1.3122 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6399 -0.6874 0.1182 -0.1750 0.0028 -1.1796 0.0007 -1.5776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0330 0.2332 3.6725 0.2836 0.0109 0.4041 0.0026 0.4164 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66486 -0.07804 -3.65631 7.32117 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481460 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6398 -0.6872 0.1154 -0.1785 0.0028 -1.1786 0.0007 -1.5825 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: 0.0330 0.2394 3.6753 0.2873 0.0110 0.4043 0.0026 0.4163 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67686 0.07821 -3.69332 7.37019 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481404 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3121 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6399 -0.6874 0.1186 -0.1744 0.0028 -1.1801 0.0007 -1.5779 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: 0.0329 0.2340 3.6720 0.2840 0.0109 0.4042 0.0026 0.4164 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66262 0.05185 -3.65827 7.32089 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611702 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6672 3.8958 0.0362 0.0092 1.2999 1.3000 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7969 0.2397 -0.1535 0.0072 -1.4343 0.0018 -2.1782 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: 0.0350 0.2705 3.6561 0.2930 0.0290 0.4480 0.0075 0.4093 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10430 8.35203 3.10365 -6.20795 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611715 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8958 0.0362 0.0092 1.3000 1.3000 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7969 0.2395 -0.1536 0.0072 -1.4344 0.0018 -2.1783 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: 0.0350 0.2700 3.6563 0.2927 0.0290 0.4479 0.0075 0.4093 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10463 8.35162 3.10388 -6.20851 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.018424 :SUM : SUM OF EIGENVALUES = -751.200982891 :XSUM : SUM OF EIGENVALUES = -751.727227375 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3455337028 Phidc= 94.0573561985 Eimp-TrlogGimp= -43.1370666661 Tr(Sigma*G)/2-Phidc= -50.7118224957 = 17.5641658391 sum_i Sigma_oo(i)*n(i)/2= 43.586116132 *n/2= 44.2905898836 :EORB -29.8180042626 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 18.176128368 0.000000000 0.000000000 18.176128368 :1S 001: 1S -5586.623492103 Ry :2S 001: 2S -975.815320097 Ry :2PP001: 2P* -934.595738672 Ry :2P 001: 2P -814.951106853 Ry :3S 001: 3S -227.535072017 Ry :3PP001: 3P* -209.097376458 Ry :3P 001: 3P -182.897968230 Ry :3DD001: 3D* -152.169686204 Ry :3D 001: 3D -146.508980598 Ry :4S 001: 4S -47.830659497 Ry :4PP001: 4P* -40.054466484 Ry :4P 001: 4P -33.857996333 Ry :4DD001: 4D* -21.126477195 Ry :4D 001: 4D -19.976327156 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.321133624 0.000000000 0.000000000 -17.321133624 :1S 002: 1S -5586.623548322 Ry :2S 002: 2S -975.815382492 Ry :2PP002: 2P* -934.595799494 Ry :2P 002: 2P -814.951168671 Ry :3S 002: 3S -227.535143420 Ry :3PP002: 3P* -209.097447484 Ry :3P 002: 3P -182.898039417 Ry :3DD002: 3D* -152.169756705 Ry :3D 002: 3D -146.509051281 Ry :4S 002: 4S -47.830714962 Ry :4PP002: 4P* -40.054521379 Ry :4P 002: 4P -33.858047540 Ry :4DD002: 4D* -21.126527088 Ry :4D 002: 4D -19.976375869 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.844190999 0.000000000 0.000000000 -61.844190999 :1S 003: 1S -1169.797959642 Ry :2S 003: 2S -157.408673353 Ry :2PP003: 2P* -143.146914787 Ry :2P 003: 2P -138.118906649 Ry :3S 003: 3S -23.407682186 Ry :3PP003: 3P* -18.228903879 Ry :3P 003: 3P -17.458146229 Ry :3DD003: 3D* -8.371303634 Ry :3D 003: 3D -8.236811666 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.572419324 0.000000000 0.000000000 -71.572419324 :1S 004: 1S -1169.798163140 Ry :2S 004: 2S -157.408895094 Ry :2PP004: 2P* -143.147134862 Ry :2P 004: 2P -138.119127052 Ry :3S 004: 3S -23.407906069 Ry :3PP004: 3P* -18.229127994 Ry :3P 004: 3P -17.458370544 Ry :3DD004: 3D* -8.371529494 Ry :3D 004: 3D -8.237037602 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.661542404 0.000000000 0.000000000 -61.661542404 :1S 005: 1S -1169.797794875 Ry :2S 005: 2S -157.408518504 Ry :2PP005: 2P* -143.146758271 Ry :2P 005: 2P -138.118750418 Ry :3S 005: 3S -23.407544437 Ry :3PP005: 3P* -18.228766035 Ry :3P 005: 3P -17.458008871 Ry :3DD005: 3D* -8.371166001 Ry :3D 005: 3D -8.236674209 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.403905730 0.000000000 0.000000000 -71.403905730 :1S 006: 1S -1169.798318460 Ry :2S 006: 2S -157.409043019 Ry :2PP006: 2P* -143.147283785 Ry :2P 006: 2P -138.119275805 Ry :3S 006: 3S -23.408049002 Ry :3PP006: 3P* -18.229270876 Ry :3P 006: 3P -17.458513226 Ry :3DD006: 3D* -8.371671631 Ry :3D 006: 3D -8.237179659 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.218287235 0.000000000 0.000000000 -274.218287235 :1S 007: 1S -36.558653522 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.423001924 0.000000000 0.000000000 -273.423001924 :1S 008: 1S -36.558877914 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.217285283 0.000000000 0.000000000 -274.217285283 :1S 009: 1S -36.558687346 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.399688954 0.000000000 0.000000000 -273.399688954 :1S 010: 1S -36.558867830 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.769760495 153.983463077 -153.984806510 -1.200436944 :1S 011: 1S -36.613609617 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.755353598 153.975496948 -153.972430098 1.196298406 :1S 012: 1S -36.613625277 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980429 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.080009 0.000000 5496468.661352 5504170.741361 :RTO002: 2 7702.101504 0.000000 5496468.672862 5504170.774366 :RTO003: 3 163.909485 0.000000 72195.828555 72359.738040 :RTO004: 4 163.931688 0.000000 72195.827672 72359.759360 :RTO005: 5 163.907693 0.000000 72195.827569 72359.735262 :RTO006: 6 163.933740 0.000000 72195.828116 72359.761856 :RTO007: 7 15.100055 0.000000 304.081897 319.181952 :RTO008: 8 15.101121 0.000000 304.081804 319.182924 :RTO009: 9 15.100008 0.000000 304.081935 319.181943 :RTO010: 10 15.101030 0.000000 304.081813 319.182843 :RTO011: 11 14.906941 0.000000 304.063093 318.970034 :RTO012: 12 14.906841 0.000000 304.063117 318.969958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3410037 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2650099 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2650093 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041445 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038687 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041524 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038820 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814395 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814527 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4814600 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814037 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6117017 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01563 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3487161 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2624336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2624523 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040890 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039357 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041751 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037719 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815690 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815007 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815395 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815025 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114656 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114601 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019353 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019334 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000894 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000470 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000313 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0001340 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001308 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000474 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000745 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000800 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002695 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002854 :DIS : CHARGE DISTANCE ( 0.0019353 for atom 1 spin 1) 0.0004009 :BIG check (qbig,qrms,qtot) 0.645D-03 0.530D-03 0.401D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.113767708788707E-009 56 :PLANE: INTERSTITIAL TOTAL 102.90273 DISTAN 0.389D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.998D-02 % :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.217D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Bounds 0.317D-01 0.200D+00 0.480D+00 0.317D-01 :DIRM : MEMORY 8/8 RESCALE 2.166 RED 1.667 PRED 0.296 NEXT 0.209 :INFO : DMIXM and Projections 0.317D-01 0.209D+00 :DIRP : |BROYD|= 0.198D-02 |PRATT|= 0.356D-03 ANGLE= 92.0 DEGREES :DIRB : |BROYD|= 0.370D-02 |PRATT|= 0.876D-03 ANGLE= 102.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3518621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2622023 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2622271 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040516 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040029 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5040984 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037155 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815359 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814826 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815070 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814744 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114461 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114224 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.58823430 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.053 0.000 0.000 -5.053 partial forces :FOR002: 2.ATOM 4.563 0.000 0.000 4.563 partial forces :FOR003: 3.ATOM 4.544 0.000 0.000 -4.544 partial forces :FOR004: 4.ATOM 4.718 0.000 0.000 -4.718 partial forces :FOR005: 5.ATOM 4.610 0.000 0.000 -4.610 partial forces :FOR006: 6.ATOM 4.789 0.000 0.000 -4.789 partial forces :FOR007: 7.ATOM 90.056 0.000 0.000 90.056 partial forces :FOR008: 8.ATOM 89.228 0.000 0.000 89.228 partial forces :FOR009: 9.ATOM 90.150 0.000 0.000 90.150 partial forces :FOR010: 10.ATOM 89.287 0.000 0.000 89.287 partial forces :FOR011: 11.ATOM 78.973 -55.841 55.841 0.518 partial forces :FOR012: 12.ATOM 78.937 -55.817 55.815 -0.401 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.053 partial forces :FCA002: 2.ATOM 0.000 0.000 4.563 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.544 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.718 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.610 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.789 partial forces :FCA007: 7.ATOM 0.000 0.000 90.056 partial forces :FCA008: 8.ATOM 0.000 0.000 89.228 partial forces :FCA009: 9.ATOM 0.000 0.000 90.150 partial forces :FCA010: 10.ATOM 0.000 0.000 89.287 partial forces :FCA011: 11.ATOM -55.841 55.841 0.518 partial forces :FCA012: 12.ATOM -55.817 55.815 -0.401 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.053339671 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.562517996 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.544292262 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.717814598 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.610349916 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.788887789 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.056403550 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.227905265 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.149982590 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.287011730 partial forces :FGL011: 11.ATOM -55.841287016 55.841043186 0.518288061 partial forces :FGL012: 12.ATOM -55.817057537 55.814999939 -0.400941729 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84089E-01 :EFG001: EFG = -0.47908 *10**21 V / m**2 V20 TOT/SRF= -0.41489 -0.09846 V22 TOT/SRF= 0.00334 0.00004 V22M TOT/SRF= -0.00327 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24288 -0.00327 0.00000 0.24422 0.00000 0.00000 -0.00327 0.23620 0.00000 0.00000 0.23486 0.00000 0.00000 0.00000 -0.47908 0.00000 0.00000 -0.47908 MAIN DIRECTIONS OF THE EFG 1.0000 0.4082 0.0000 -0.4082 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 22.2 :ETA001: ASYMM. ETA = 0.01952 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84080E-01 :EFG002: EFG = -0.47946 *10**21 V / m**2 V20 TOT/SRF= -0.41523 -0.09847 V22 TOT/SRF= 0.00428 0.00001 V22M TOT/SRF= 0.00254 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24402 0.00254 0.00000 0.24471 0.00000 0.00000 0.00254 0.23545 0.00000 0.00000 0.23475 0.00000 0.00000 0.00000 -0.47946 0.00000 0.00000 -0.47946 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2746 0.0000 0.2746 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 15.4 :ETA002: ASYMM. ETA = 0.02078 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25196E+00 :EFG003: EFG = 6.42128 *10**21 V / m**2 V20 TOT/SRF= -5.39739 -0.03091 V22 TOT/SRF= -0.00872 -0.00007 V22M TOT/SRF= -3.30508 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10747 -3.30508 0.00000 -0.18891 0.00000 0.00000 -3.30508 3.12491 0.00000 0.00000 6.42128 0.00000 0.00000 0.00000 -6.23237 0.00000 0.00000 -6.23237 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 = 0.94116 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25175E+00 :EFG004: EFG = 6.38272 *10**21 V / m**2 V20 TOT/SRF= -5.37730 -0.03093 V22 TOT/SRF= 0.00393 0.00007 V22M TOT/SRF= -3.27814 -0.02605 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10851 -3.27814 0.00000 6.38272 0.00000 0.00000 -3.27814 3.10066 0.00000 0.00000 -0.17356 0.00000 0.00000 0.00000 -6.20917 0.00000 0.00000 -6.20917 MAIN DIRECTIONS OF THE EFG 1.0000 0.9988 0.0000 -0.9988 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94562 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25196E+00 :EFG005: EFG = 6.42216 *10**21 V / m**2 V20 TOT/SRF= -5.39917 -0.03093 V22 TOT/SRF= -0.00776 -0.00007 V22M TOT/SRF= 3.30494 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10945 3.30494 0.00000 -0.18773 0.00000 0.00000 3.30494 3.12497 0.00000 0.00000 6.42216 0.00000 0.00000 0.00000 -6.23442 0.00000 0.00000 -6.23442 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94154 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25160E+00 :EFG006: EFG = 6.38212 *10**21 V / m**2 V20 TOT/SRF= -5.37811 -0.03094 V22 TOT/SRF= 0.00636 0.00008 V22M TOT/SRF= 3.27706 0.02605 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11142 3.27706 0.00000 6.38212 0.00000 0.00000 3.27706 3.09869 0.00000 0.00000 -0.17201 0.00000 0.00000 0.00000 -6.21011 0.00000 0.00000 -6.21011 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9981 0.0000 0.9981 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94610 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69548E+00 :EFG007: EFG = 8.06116 *10**21 V / m**2 V20 TOT/SRF= 6.98117 0.56502 V22 TOT/SRF= 0.00726 -0.00002 V22M TOT/SRF= -0.04959 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02332 -0.04959 0.00000 -3.98047 0.00000 0.00000 -0.04959 -4.03784 0.00000 0.00000 -4.08070 0.00000 0.00000 0.00000 8.06116 0.00000 0.00000 8.06116 MAIN DIRECTIONS OF THE EFG 1.0000 0.8642 0.0000 -0.8642 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.8 :ETA007: ASYMM. ETA = 0.01243 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69528E+00 :EFG008: EFG = 8.01142 *10**21 V / m**2 V20 TOT/SRF= 6.93809 0.56457 V22 TOT/SRF= -0.00273 0.00007 V22M TOT/SRF= -0.07838 -0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00844 -0.07838 0.00000 -4.08414 0.00000 0.00000 -0.07838 -4.00298 0.00000 0.00000 -3.92728 0.00000 0.00000 0.00000 8.01142 0.00000 0.00000 8.01142 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9658 0.0000 0.9658 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.0 :ETA008: ASYMM. ETA = 0.01958 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69544E+00 :EFG009: EFG = 8.05803 *10**21 V / m**2 V20 TOT/SRF= 6.97846 0.56496 V22 TOT/SRF= 0.00668 -0.00007 V22M TOT/SRF= 0.07874 0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02234 0.07874 0.00000 -3.94999 0.00000 0.00000 0.07874 -4.03569 0.00000 0.00000 -4.10804 0.00000 0.00000 0.00000 8.05803 0.00000 0.00000 8.05803 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9188 0.0000 0.9188 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.6 :ETA009: ASYMM. ETA = 0.01961 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69521E+00 :EFG010: EFG = 8.00848 *10**21 V / m**2 V20 TOT/SRF= 6.93555 0.56456 V22 TOT/SRF= -0.00088 0.00015 V22M TOT/SRF= 0.05171 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00512 0.05171 0.00000 -4.05596 0.00000 0.00000 0.05171 -4.00336 0.00000 0.00000 -3.95253 0.00000 0.00000 0.00000 8.00848 0.00000 0.00000 8.00848 MAIN DIRECTIONS OF THE EFG 1.0000 0.9832 0.0000 -0.9832 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.5 :ETA010: ASYMM. ETA = 0.01292 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54910E+00 :EFG011: EFG = 12.85460 *10**21 V / m**2 V20 TOT/SRF= -5.98943 -0.55164 V22 TOT/SRF= 0.00030 -0.00000 V22M TOT/SRF= 9.39652 0.95624 V21 TOT/SRF= 0.05703 0.00067 V21M TOT/SRF= -0.11101 -0.00152 3.45831 9.39652 0.05703 12.85460 0.00000 0.00000 9.39652 3.45770 -0.11101 0.00000 -5.92429 0.00000 0.05703 -0.11101 -6.91600 0.00000 0.00000 -6.93031 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0833 1.0000 -0.9995 0.0861 -0.0027 0.1694 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07826 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54907E+00 :EFG012: EFG = 12.85518 *10**21 V / m**2 V20 TOT/SRF= -5.99047 -0.55163 V22 TOT/SRF= 0.00037 -0.00000 V22M TOT/SRF= 9.39651 0.95623 V21 TOT/SRF= -0.05906 -0.00069 V21M TOT/SRF= 0.10866 0.00151 3.45897 9.39651 -0.05906 12.85518 0.00000 0.00000 9.39651 3.45823 0.10866 0.00000 -5.92376 0.00000 -0.05906 0.10866 -6.91720 0.00000 0.00000 -6.93142 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0832 1.0000 -0.9996 -0.0857 0.0025 -0.1688 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07839 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 23.876745766 0.000000000 0.000000000 -23.876745766 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 23.935800153 0.000000000 0.000000000 23.935800153 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.623974662 0.000000000 0.000000000 56.623974662 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.092886976 0.000000000 0.000000000 66.092886976 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.841355695 0.000000000 0.000000000 56.841355695 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.158066782 0.000000000 0.000000000 66.158066782 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.416201153 0.000000000 0.000000000 364.416201153 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.796670765 0.000000000 0.000000000 362.796670765 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.431418135 0.000000000 0.000000000 364.431418135 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.764195645 0.000000000 0.000000000 362.764195645 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 297.040488520 -210.034866583 210.038953497 1.429913881 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.969842196 -209.990778400 209.982946975 -1.456756946 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230654E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230654E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230681E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230681E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506365E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506365E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3503213E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3503213E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3506311E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3506311E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3503115E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3503115E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7464200E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7464200E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7488655E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7488655E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7465276E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7465276E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7490109E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7490109E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346638E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346638E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346599E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346599E-02 :DEN : DENSITY INTEGRAL = -154649.56063949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65283 0.65283 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05632 -1.05625 :VZERO:v0,v0c,v0x 0.18818 0.65283 -0.46465 v5,v5c,v5x 0.18818 0.65283 -0.46465 :VZERY:v0,v0c,v0x -1.99250 -1.05632 -0.93618 v5,v5c,v5x -1.99243 -1.05625 -0.93618 :VZERX:v0,v0c,v0x -0.09587 0.50966 -0.60553 v5,v5c,v5x -0.09587 0.50966 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3087 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1649 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 145 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6559 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 138 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3087 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 159 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1649 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 147 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6560 E(BOTTOM)= -3.669 E(TOP)= -3.643 0 1 148 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 143 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 175 LOCAL ORBITAL :E1_0003: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9609 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0004: E( 1)= -0.5741 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 181 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 175 LOCAL ORBITAL :E1_0005: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 168 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 211 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 199 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 207 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 202 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 204 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2724605 -6.2724587 -6.2724571 -6.2724569 -6.2721501 :EIG00006: -6.2721500 -6.2721493 -6.2721493 -3.6592946 -3.6592876 :EIG00011: -3.6592842 -3.6592811 -3.6592784 -3.6592771 -3.6592716 :EIG00016: -3.6592579 -3.6591897 -3.6591786 -3.6591727 -3.6591715 :EIG00021: -3.6591670 -3.6591591 -3.6591561 -3.6591537 -3.6575971 :EIG00026: -3.6575599 -3.6575511 -3.6575286 -3.6574679 -3.6574617 :EIG00031: -3.6574564 -3.6574346 -3.6515705 -3.6515670 -3.6515551 :EIG00036: -3.6515448 -3.6514703 -3.6514613 -3.6514505 -3.6514434 :EIG00041: -3.6506450 -3.6506332 -3.6506227 -3.6506211 -3.6506177 :EIG00046: -3.6506129 -3.6506120 -3.6506031 -3.6505480 -3.6505322 :EIG00051: -3.6505232 -3.6505212 -3.6505158 -3.6505129 -3.6505104 :EIG00056: -3.6505041 -3.6413995 -3.6413939 -3.6413923 -3.6413885 :EIG00061: -3.6413024 -3.6412989 -3.6412956 -3.6412910 -3.1014971 :EIG00066: -3.1014920 -3.1014706 -3.1014680 -3.1014581 -3.1014534 :EIG00071: -3.1014511 -3.1014491 -3.1000592 -3.1000500 -3.1000360 :EIG00076: -3.1000335 -3.1000328 -3.1000258 -3.1000151 -3.1000013 :EIG00081: -3.0901377 -3.0901186 -3.0901142 -3.0901112 -3.0900504 :EIG00086: -3.0900502 -3.0900368 -3.0900368 -1.9094367 -1.9091378 :EIG00091: -1.9086167 -1.9081558 -1.9052834 -1.9048379 -1.9043969 :EIG00096: -1.9043220 -1.9042577 -1.9042453 -1.9041345 -1.9039135 :EIG00101: -1.9031480 -1.9031473 -1.9031386 -1.9031385 -0.8798683 :EIG00106: -0.8790207 -0.8778382 -0.8770169 -0.8159151 -0.8159133 :EIG00111: -0.8158253 -0.8158223 -0.7858129 -0.7857826 -0.7857431 :EIG00116: -0.7856623 -0.7846458 -0.7846305 -0.7845355 -0.7845321 :EIG00121: -0.7255144 -0.7239951 -0.7192765 -0.7192642 -0.7191217 :EIG00126: -0.7178509 -0.7178499 -0.7109060 -0.7015850 -0.6987303 :EIG00131: -0.6987289 -0.6971995 -0.6971982 -0.6971796 -0.6955353 :EIG00136: -0.6949676 -0.6134955 -0.6134943 -0.6107407 -0.6107270 :EIG00141: -0.6058751 -0.6058505 -0.6002582 -0.6002446 -0.5955939 :EIG00146: -0.5955735 -0.5936433 -0.5935914 -0.5914552 -0.5913815 :EIG00151: -0.5899516 -0.5898924 -0.5873152 -0.5872791 -0.5851920 :EIG00156: -0.5850730 -0.5817032 -0.5813121 -0.5810131 -0.5790670 :EIG00161: -0.5756006 -0.5740852 -0.5716415 -0.5707337 -0.5706666 :EIG00166: -0.5703411 -0.5698196 -0.5687911 -0.5686704 -0.5680253 :EIG00171: -0.5677825 -0.5655112 -0.5649137 -0.5635163 -0.5634262 :EIG00176: -0.5621810 -0.5620425 -0.5617606 -0.5617369 -0.5610330 :EIG00181: -0.5489065 -0.5435351 -0.5433096 -0.5420585 -0.0299216 :EIG00186: -0.0299166 -0.0298911 -0.0298889 -0.0247681 -0.0247654 :EIG00191: -0.0247374 -0.0247245 0.0718937 0.0718954 0.0734137 :EIG00196: 0.0734280 0.1553750 0.1553877 0.1563878 0.1564357 :EIG00201: 0.1583702 0.1584103 0.1593963 0.1594039 0.1844663 :EIG00206: 0.1846987 0.1866363 0.1889690 0.1926726 0.1926739 :EIG00211: 0.1961846 0.1961854 0.2040842 0.2043018 0.2049394 :EIG00216: 0.2056784 0.2083370 0.2086942 0.2092683 0.2097066 :EIG00221: 0.2447902 0.2538466 0.2640852 0.2683483 0.2892432 :EIG00226: 0.2894216 0.2897568 0.2899150 0.2904950 0.2908407 :EIG00231: 0.2914805 0.2929569 0.3313981 0.3319116 0.3356675 :EIG00236: 0.3372696 0.3497130 0.3504069 0.3514440 0.3523348 :EIG00241: 0.3586753 0.3587061 0.3616787 0.3617822 0.3617942 :EIG00246: 0.3631516 0.3638096 0.3645378 0.3654706 0.3666212 :EIG00251: 0.3753259 0.3823909 0.3827426 0.3829213 0.3838265 :EIG00256: 0.3843001 0.3904861 0.3944241 0.3957221 0.3965836 :EIG00261: 0.3983039 0.3991512 0.4003428 0.4010937 0.4019264 :EIG00266: 0.4033510 0.4136390 0.4166152 0.4171168 0.4195718 :EIG00271: 0.4216605 0.4220077 0.4229923 0.4232484 0.4258809 :EIG00276: 0.4259424 0.4260092 0.4262465 0.4300125 0.4307014 :EIG00281: 0.4375787 0.4376190 0.4448311 0.4448510 0.5122286 :EIG00286: 0.5123042 0.5193741 0.5195319 0.5287639 0.5290567 :EIG00291: 0.5344526 0.5347010 0.5451297 0.5451324 0.5456457 :EIG00296: 0.5456766 0.6128949 0.6129553 0.6131264 0.6138301 :EIG00301: 0.6150692 0.6159606 0.6162302 0.6164671 0.6867772 :EIG00306: 0.6867852 0.6876883 0.6877142 0.7260078 0.7312275 :EIG00311: 0.7340823 0.7342293 0.7961277 0.8048125 0.8081240 :EIG00316: 0.8182564 0.8195975 0.8290629 0.8372569 0.8377658 :EIG00321: 0.8396590 0.8399538 0.8428402 0.8564411 0.8763011 :EIG00326: 0.8763388 0.8928581 0.8929306 0.9195617 0.9196605 :EIG00331: 0.9197464 0.9364893 0.9431892 0.9437589 0.9458805 :EIG00336: 0.9564099 0.9648761 0.9691330 0.9873764 0.9997228 :EIG00341: 0.9998018 0.9998725 1.0001196 1.0022413 1.0114093 :EIG00346: 1.0241820 1.0255809 1.0258010 1.0266651 1.0275726 :EIG00351: 1.0387652 1.0412784 1.0425392 1.0442622 1.0495250 :EIG00356: 1.0529025 1.0537697 1.0540258 1.0557110 1.0571347 :EIG00361: 1.0573425 1.0573848 1.0574550 1.0587056 1.0639414 :EIG00366: 1.0724938 1.0781064 1.0804316 1.0915381 1.0916288 :EIG00371: 1.1145904 1.1150883 1.1248973 1.1338972 1.1438716 :EIG00376: 1.1499347 1.1626641 1.1636176 1.1812243 1.1842170 :EIG00381: 1.1860688 1.1861300 1.1888987 1.1909053 1.1959161 :EIG00386: 1.1961369 1.2008904 1.2015419 1.2041552 1.2095654 :EIG00391: 1.2105745 1.2123071 1.2133419 1.2178854 1.2199802 :EIG00396: 1.2202676 1.2284665 1.2287335 1.2288110 1.2334363 :EIG00401: 1.2336586 1.2342570 1.2364004 1.2369690 1.2402430 :EIG00406: 1.2482229 1.2504897 1.2534778 1.2843421 1.2844869 :EIG00411: 1.3133165 1.3198833 1.3202945 1.3252028 1.3279617 :EIG00416: 1.3281251 1.3316161 1.3369664 1.3646507 1.3670830 :EIG00421: 1.3710809 1.3760828 1.3788394 1.3792923 1.3793869 :EIG00426: 1.4056249 1.4065157 1.4293136 1.4650929 1.4653382 :EIG00431: 1.4765112 1.4767648 1.4773103 1.4774072 1.4884442 :EIG00436: 1.4894713 1.4986094 1.5120003 1.5142250 1.5230498 :EIG00441: 1.5233817 1.5311005 1.5418246 1.5423021 1.5438669 :EIG00446: 1.5458500 1.5467126 1.5628330 1.5776009 1.5835405 :EIG00451: 1.5912123 1.5942772 1.6023634 1.6028000 1.6041790 :EIG00456: 1.6046154 1.6086951 1.6145138 1.6148653 1.6181982 :EIG00461: 1.6230918 1.6244775 1.6256989 1.6258060 1.6407216 :EIG00466: 1.6431310 1.6599155 1.6638583 1.6741443 1.6862555 :EIG00471: 1.6960630 1.6984353 1.7068276 1.7163474 1.7210370 :EIG00476: 1.7216173 1.7223826 1.7298495 1.7307033 1.7513150 :EIG00481: 1.7598225 1.7643233 1.7700680 1.8001079 1.8145520 :EIG00486: 1.8177932 1.8356709 1.8357628 1.8420430 1.8422623 :EIG00491: 1.8623012 1.8624920 1.8734432 1.8755250 1.8896137 :EIG00496: 1.9007948 1.9008381 1.9106519 1.9153083 1.9204650 :EIG00501: 1.9366156 1.9472138 1.9521954 1.9554837 1.9579771 :EIG00506: 1.9603136 1.9623027 1.9670539 1.9751909 1.9768963 :EIG00511: 1.9769947 2.0042703 2.0174086 2.0231797 2.0246854 :EIG00516: 2.0284588 2.0359025 2.0368750 2.0369605 2.0474134 :EIG00521: 2.0562852 2.0567949 2.0573561 2.0644386 2.0669936 :EIG00526: 2.0696859 2.0722794 2.0725199 2.0787448 2.0805613 :EIG00531: 2.0815533 2.0829111 2.0861277 2.0863855 2.0874398 :EIG00536: 2.0899284 2.0969033 2.0971051 2.1091390 2.1144643 :EIG00541: 2.1200339 2.1288832 2.1349948 2.1374093 2.1387184 :EIG00546: 2.1393242 2.1412456 2.1451494 2.1463788 2.1516528 :EIG00551: 2.1529227 2.1536701 2.1567431 2.1594431 2.1617034 :EIG00556: 2.1621271 2.1635214 2.1689631 2.1693889 2.1698789 :EIG00561: 2.1715975 2.1746890 2.1816650 2.1834085 2.1935209 :EIG00566: 2.1984344 2.1984783 2.2169902 2.2198070 2.2215355 :EIG00571: 2.2309053 2.2413101 2.2483284 2.2494477 2.2892584 :EIG00576: 2.2934216 2.2986370 2.3011785 2.3028819 2.3079463 :EIG00581: 2.3123796 2.3142007 2.3165451 2.3199336 2.3238922 :EIG00586: 2.3263948 2.3443686 2.3469306 2.3550410 2.3583579 :EIG00591: 2.3590906 2.3599710 2.3633388 2.3635606 2.3643663 :EIG00596: 2.3726458 2.3760114 2.3764323 2.3798627 2.3881784 :EIG00601: 2.3907306 2.3953587 2.4037320 2.4050073 2.4085180 :EIG00606: 2.4089981 2.4095255 2.4109731 2.4115181 2.4195371 :EIG00611: 2.4262289 2.4265200 2.4360094 2.4365228 2.4398904 :EIG00616: 2.4401555 2.4420848 2.4424806 2.4484418 2.4507982 :EIG00621: 2.4528960 2.4571378 2.4607443 2.4618586 2.4648041 :EIG00626: 2.4662461 2.4693630 2.4700567 2.4863930 2.4915916 :EIG00631: 2.4936743 2.4950768 2.4980641 2.5009970 2.5184376 :EIG00636: 2.5229615 2.5264894 2.5272751 2.5304926 2.5336535 :EIG00641: 2.5360529 2.5430461 2.5447802 2.5455015 2.5499597 :EIG00646: 2.5526755 2.5588722 2.5595185 2.5613287 2.5631496 :EIG00651: 2.5679533 2.5697380 2.5802627 2.5836575 2.5864406 :EIG00656: 2.5910516 2.6052515 2.6056330 2.6061967 2.6141508 :EIG00661: 2.6186409 2.6249942 2.6378343 2.6386854 2.6474201 :EIG00666: 2.6544715 2.6557285 2.6565110 2.6586576 2.6628549 :EIG00671: 2.6746363 2.6752089 2.6752614 2.6825303 2.6854284 :EIG00676: 2.6870358 2.6876013 2.6889879 2.7176999 2.7229006 :EIG00681: 2.7252877 2.7257707 2.7316045 2.7345294 2.7356573 :EIG00686: 2.7510243 2.7553836 2.7572516 2.7595516 2.7627669 :EIG00691: 2.7662255 2.7663321 2.7665759 2.7671696 2.7687119 :EIG00696: 2.7721993 2.7774585 2.7778151 2.7914568 2.7951093 :EIG00701: 2.7968314 2.8020247 2.8071980 2.8104344 2.8157836 :EIG00706: 2.8168286 2.8196280 2.8301746 2.8309561 2.8313437 :EIG00711: 2.8339873 2.8374321 2.8402018 2.8420000 2.8435066 :EIG00716: 2.8442491 2.8482063 2.8489235 2.8503213 2.8575263 :EIG00721: 2.8604195 2.8618111 2.8704104 2.8789463 2.8875072 :EIG00726: 2.8953840 2.8986486 2.8998800 2.9091611 2.9096220 :EIG00731: 2.9170274 2.9173534 2.9178231 2.9202762 2.9245101 :EIG00736: 2.9247531 2.9279399 2.9350608 2.9439252 2.9506980 :EIG00741: 2.9520179 2.9531954 2.9535231 2.9593194 2.9643492 :EIG00746: 2.9725019 2.9772803 2.9793738 2.9903152 2.9951779 :EIG00751: 3.0067942 3.0223828 3.0272349 3.0285157 3.0307261 :EIG00756: 3.0343056 3.0356226 3.0375339 3.0451365 3.0481984 :EIG00761: 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3.7087917 :EIG00926: 3.7106235 3.7131001 3.7140254 3.7169205 3.7177019 :EIG00931: 3.7235345 3.7266753 3.7326945 3.7343307 3.7433401 :EIG00936: 3.7514801 3.7518128 3.7543667 3.7611575 3.7612338 :EIG00941: 3.7633057 3.7661277 3.7671098 3.7698794 3.7760522 :EIG00946: 3.7779574 3.7797477 3.7809590 3.7884753 3.7905905 :EIG00951: 3.7970784 3.7981289 3.8016165 3.8043554 3.8064434 :EIG00956: 3.8065571 3.8073421 3.8200147 3.8203547 3.8205415 :EIG00961: 3.8232560 3.8238595 3.8278464 3.8304351 3.8415848 :EIG00966: 3.8421227 3.8433936 3.8484277 3.8506162 3.8543459 :EIG00971: 3.8559730 3.8575446 3.8624488 3.8631757 3.8694947 :EIG00976: 3.8707261 3.8737835 3.8741340 3.8784780 3.8798549 :EIG00981: 3.8840151 3.8863717 3.8898063 3.8927914 3.8932592 :EIG00986: 3.8977090 3.9059677 3.9119648 3.9137405 3.9158000 :EIG00991: 3.9162720 3.9173952 3.9200304 3.9210102 3.9232642 :EIG00996: 3.9233654 3.9346833 3.9365015 3.9400556 3.9400680 :EIG01001: 3.9401902 3.9473536 3.9501852 3.9544770 3.9572751 :EIG01006: 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.266281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9824 5.058214.0457 1.0352 1.0352 1.0326 0.6822 1.2641 0.7049 1.2891 1.2893 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: 2.0261 -6.1649 5.8368 -3.0932 0.3249 -0.2681 14.0011 -3.6509 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: 0.1448 0.2192 0.1456 0.2427 4.7333 0.4403 0.0446 0.2723 QXX QXY QYY QZZ UP TO R :VZZ001: -0.01413 -0.00361 -0.02146 0.03559 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.266297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.058214.0457 1.0352 1.0352 1.0326 0.6822 1.2641 0.7049 1.2891 1.2893 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 -6.1650 5.8367 -3.0932 0.3254 -0.2677 14.0011 -3.6510 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1448 0.2194 0.1456 0.2427 4.7328 0.4404 0.0446 0.2719 QXX QXY QYY QZZ UP TO R :VZZ002: -0.01254 0.00235 -0.02325 0.03579 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504336 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.9000 5.2130 -0.5881 0.0107 -0.3969 0.0017 -0.5061 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 0.3230 0.1678 0.3224 0.1499 0.3078 0.0124 0.3047 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09657 -3.28422 3.11503 -6.21161 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.503962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3807 0.1602 0.0140 1.7681 1.7679 1.7307 0.0456 0.0360 0.0194 0.0319 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: 1.9132 -1.9002 5.2132 -0.5883 0.0111 -0.3854 0.0017 -0.5044 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 0.3219 0.1675 0.3225 0.1491 0.3078 0.0124 0.3046 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09749 -3.25711 3.08879 -6.18629 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504326 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9459 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.9000 5.2131 -0.5881 0.0107 -0.3972 0.0017 -0.5059 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 0.3228 0.1678 0.3223 0.1500 0.3081 0.0124 0.3049 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09886 3.28419 3.11485 -6.21371 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504200 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0140 1.7682 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9132 -1.9004 5.2135 -0.5885 0.0111 -0.3855 0.0017 -0.5049 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 0.3220 0.1674 0.3226 0.1492 0.3077 0.0124 0.3046 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10002 3.25602 3.08717 -6.18719 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481406 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1947 0.0105 0.0010 0.0004 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: 1.6398 -0.6872 0.1124 -0.1832 0.0028 -1.1808 0.0007 -1.5826 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: 0.0330 0.2414 3.6783 0.2880 0.0110 0.4078 0.0026 0.4191 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67774 -0.04989 -3.69690 7.37464 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481393 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3122 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6399 -0.6874 0.1141 -0.1811 0.0027 -1.1820 0.0007 -1.5795 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: 0.0330 0.2389 3.6765 0.2848 0.0110 0.4074 0.0026 0.4192 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66782 -0.07806 -3.65823 7.32606 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481521 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6398 -0.6873 0.1127 -0.1827 0.0028 -1.1795 0.0007 -1.5817 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: 0.0330 0.2419 3.6780 0.2880 0.0110 0.4079 0.0026 0.4192 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67732 0.07822 -3.69423 7.37155 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481435 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3122 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6398 -0.6874 0.1142 -0.1809 0.0027 -1.1831 0.0007 -1.5805 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: 0.0330 0.2387 3.6764 0.2849 0.0110 0.4073 0.0026 0.4191 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66376 0.05181 -3.65902 7.32278 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611594 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8956 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0137 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2403 -0.1529 0.0073 -1.4167 0.0018 -2.1530 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: 0.0350 0.2721 3.6553 0.2932 0.0289 0.4397 0.0074 0.4058 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10512 8.35193 3.10448 -6.20959 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611682 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6672 3.8957 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0137 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2401 -0.1530 0.0073 -1.4174 0.0018 -2.1535 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: 0.0350 0.2718 3.6556 0.2930 0.0289 0.4398 0.0074 0.4058 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10567 8.35174 3.10495 -6.21061 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.027884 :SUM : SUM OF EIGENVALUES = -751.226463350 :XSUM : SUM OF EIGENVALUES = -751.730373801 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.340046238 Phidc= 94.0396142735 Eimp-TrlogGimp= -43.1486704637 Tr(Sigma*G)/2-Phidc= -50.6995680354 = 17.5631441689 sum_i Sigma_oo(i)*n(i)/2= 43.5800332878 *n/2= 44.2796595998 :EORB -29.8107987723 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 18.761893934 0.000000000 0.000000000 18.761893934 :1S 001: 1S -5586.623637770 Ry :2S 001: 2S -975.815462321 Ry :2PP001: 2P* -934.595882190 Ry :2P 001: 2P -814.951249591 Ry :3S 001: 3S -227.535204476 Ry :3PP001: 3P* -209.097509361 Ry :3P 001: 3P -182.898100788 Ry :3DD001: 3D* -152.169819877 Ry :3D 001: 3D -146.509114032 Ry :4S 001: 4S -47.830800224 Ry :4PP001: 4P* -40.054607492 Ry :4P 001: 4P -33.858139181 Ry :4DD001: 4D* -21.126620495 Ry :4D 001: 4D -19.976470971 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 18.743268609 0.000000000 0.000000000 -18.743268609 :1S 002: 1S -5586.623770295 Ry :2S 002: 2S -975.815604934 Ry :2PP002: 2P* -934.596022319 Ry :2P 002: 2P -814.951391297 Ry :3S 002: 3S -227.535358392 Ry :3PP002: 3P* -209.097663036 Ry :3P 002: 3P -182.898254016 Ry :3DD002: 3D* -152.169973103 Ry :3D 002: 3D -146.509267371 Ry :4S 002: 4S -47.830913696 Ry :4PP002: 4P* -40.054719857 Ry :4P 002: 4P -33.858243582 Ry :4DD002: 4D* -21.126722352 Ry :4D 002: 4D -19.976570313 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.356261849 0.000000000 0.000000000 -61.356261849 :1S 003: 1S -1169.797939505 Ry :2S 003: 2S -157.408650905 Ry :2PP003: 2P* -143.146892724 Ry :2P 003: 2P -138.118884520 Ry :3S 003: 3S -23.407655844 Ry :3PP003: 3P* -18.228877552 Ry :3P 003: 3P -17.458119788 Ry :3DD003: 3D* -8.371277225 Ry :3D 003: 3D -8.236785215 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 70.968549168 0.000000000 0.000000000 -70.968549168 :1S 004: 1S -1169.798011925 Ry :2S 004: 2S -157.408747955 Ry :2PP004: 2P* -143.146987101 Ry :2P 004: 2P -138.118979396 Ry :3S 004: 3S -23.407763064 Ry :3PP004: 3P* -18.228984980 Ry :3P 004: 3P -17.458227653 Ry :3DD004: 3D* -8.371386733 Ry :3D 004: 3D -8.236894890 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.529227584 0.000000000 0.000000000 -61.529227584 :1S 005: 1S -1169.797871117 Ry :2S 005: 2S -157.408589893 Ry :2PP005: 2P* -143.146830403 Ry :2P 005: 2P -138.118822422 Ry :3S 005: 3S -23.407609243 Ry :3PP005: 3P* -18.228830846 Ry :3P 005: 3P -17.458073469 Ry :3DD005: 3D* -8.371230521 Ry :3D 005: 3D -8.236738650 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.017668064 0.000000000 0.000000000 -71.017668064 :1S 006: 1S -1169.798358196 Ry :2S 006: 2S -157.409080071 Ry :2PP006: 2P* -143.147321197 Ry :2P 006: 2P -138.119313154 Ry :3S 006: 3S -23.408084180 Ry :3PP006: 3P* -18.229306034 Ry :3P 006: 3P -17.458548313 Ry :3DD006: 3D* -8.371706526 Ry :3D 006: 3D -8.237214525 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.264354996 0.000000000 0.000000000 -274.264354996 :1S 007: 1S -36.558657374 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.466712594 0.000000000 0.000000000 -273.466712594 :1S 008: 1S -36.558844215 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.230399644 0.000000000 0.000000000 -274.230399644 :1S 009: 1S -36.558754678 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.406651146 0.000000000 0.000000000 -273.406651146 :1S 010: 1S -36.558930497 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.927368896 154.094366422 -154.097814839 -1.061985150 :1S 011: 1S -36.613602603 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.898875736 154.078457323 -154.073077999 1.111607701 :1S 012: 1S -36.613654302 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980429 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.123565 0.000000 5496468.657952 5504170.781517 :RTO002: 2 7702.157499 0.000000 5496468.691155 5504170.848654 :RTO003: 3 163.909551 0.000000 72195.828784 72359.738336 :RTO004: 4 163.930425 0.000000 72195.827394 72359.757818 :RTO005: 5 163.908598 0.000000 72195.827998 72359.736596 :RTO006: 6 163.934237 0.000000 72195.828283 72359.762520 :RTO007: 7 15.099937 0.000000 304.081933 319.181870 :RTO008: 8 15.101348 0.000000 304.081804 319.183153 :RTO009: 9 15.100279 0.000000 304.081965 319.182243 :RTO010: 10 15.101119 0.000000 304.081838 319.182957 :RTO011: 11 14.906941 0.000000 304.063093 318.970033 :RTO012: 12 14.907037 0.000000 304.063157 318.970194 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3418623 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2662677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2662837 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041403 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5037660 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041299 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040043 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814062 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4813934 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815206 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814346 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115938 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116821 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.02546 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3518621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2622023 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2622271 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040516 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040029 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5040984 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037155 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815359 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814826 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815070 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814744 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114461 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114224 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030712 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031182 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001273 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001592 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000429 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0002791 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001327 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000751 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001211 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000632 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001736 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0003129 :DIS : CHARGE DISTANCE ( 0.0031182 for atom 2 spin 1) 0.0005831 :BIG check (qbig,qrms,qtot) 0.104D-02 0.836D-03 0.583D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.468991576105396E-009 56 :PLANE: INTERSTITIAL TOTAL 102.90761 DISTAN 0.501D-02 % :CHARG: CLM CHARGE TOTAL 5.82510 DISTAN 0.144D-01 % :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.218D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Bounds 0.223D-01 0.200D+00 0.963D+00 0.223D-01 :DIRM : MEMORY 8/8 RESCALE 2.183 RED 1.420 PRED 0.209 NEXT 0.104 :INFO : DMIXM and Projections 0.223D-01 0.104D+00 :DIRP : |BROYD|= 0.310D-02 |PRATT|= 0.325D-03 ANGLE= 78.7 DEGREES :DIRB : |BROYD|= 0.537D-02 |PRATT|= 0.877D-03 ANGLE= 79.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3475367 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2623885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2624103 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041929 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038898 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041601 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037764 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815911 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815324 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815879 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815389 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115134 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6115103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.57858623 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.115 0.000 0.000 -5.115 partial forces :FOR002: 2.ATOM 5.193 0.000 0.000 5.193 partial forces :FOR003: 3.ATOM 4.732 0.000 0.000 -4.732 partial forces :FOR004: 4.ATOM 4.876 0.000 0.000 -4.876 partial forces :FOR005: 5.ATOM 4.688 0.000 0.000 -4.688 partial forces :FOR006: 6.ATOM 4.860 0.000 0.000 -4.860 partial forces :FOR007: 7.ATOM 90.152 0.000 0.000 90.152 partial forces :FOR008: 8.ATOM 89.330 0.000 0.000 89.330 partial forces :FOR009: 9.ATOM 90.201 0.000 0.000 90.201 partial forces :FOR010: 10.ATOM 89.358 0.000 0.000 89.358 partial forces :FOR011: 11.ATOM 79.113 -55.941 55.941 0.368 partial forces :FOR012: 12.ATOM 79.071 -55.912 55.910 -0.345 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.115 partial forces :FCA002: 2.ATOM 0.000 0.000 5.193 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.732 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.876 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.688 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.860 partial forces :FCA007: 7.ATOM 0.000 0.000 90.152 partial forces :FCA008: 8.ATOM 0.000 0.000 89.330 partial forces :FCA009: 9.ATOM 0.000 0.000 90.201 partial forces :FCA010: 10.ATOM 0.000 0.000 89.358 partial forces :FCA011: 11.ATOM -55.941 55.941 0.368 partial forces :FCA012: 12.ATOM -55.912 55.910 -0.345 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.114851832 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 5.192531544 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.732287187 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.875662192 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.687871889 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.859601282 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.151846157 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.329958171 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.201018491 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.357544499 partial forces :FGL011: 11.ATOM -55.940500161 55.941138658 0.367928731 partial forces :FGL012: 12.ATOM -55.912321077 55.909868976 -0.345149245 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84081E-01 :EFG001: EFG = -0.59541 *10**21 V / m**2 V20 TOT/SRF= -0.51564 -0.09884 V22 TOT/SRF= 0.00365 0.00002 V22M TOT/SRF= -0.00295 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30135 -0.00295 0.00000 0.30240 0.00000 0.00000 -0.00295 0.29406 0.00000 0.00000 0.29301 0.00000 0.00000 0.00000 -0.59541 0.00000 0.00000 -0.59541 MAIN DIRECTIONS OF THE EFG 1.0000 0.3541 0.0000 -0.3541 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 19.5 :ETA001: ASYMM. ETA = 0.01576 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84074E-01 :EFG002: EFG = -0.59382 *10**21 V / m**2 V20 TOT/SRF= -0.51426 -0.09883 V22 TOT/SRF= 0.00519 0.00003 V22M TOT/SRF= 0.00142 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.30210 0.00142 0.00000 0.30229 0.00000 0.00000 0.00142 0.29172 0.00000 0.00000 0.29153 0.00000 0.00000 0.00000 -0.59382 0.00000 0.00000 -0.59382 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1345 0.0000 0.1345 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 7.7 :ETA002: ASYMM. ETA = 0.01812 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25197E+00 :EFG003: EFG = 6.42204 *10**21 V / m**2 V20 TOT/SRF= -5.39522 -0.03090 V22 TOT/SRF= -0.00998 -0.00008 V22M TOT/SRF= -3.30709 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10495 -3.30709 0.00000 -0.19217 0.00000 0.00000 -3.30709 3.12491 0.00000 0.00000 6.42204 0.00000 0.00000 0.00000 -6.22986 0.00000 0.00000 -6.22986 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9970 0.0000 0.9970 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94015 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25164E+00 :EFG004: EFG = 6.38189 *10**21 V / m**2 V20 TOT/SRF= -5.37560 -0.03091 V22 TOT/SRF= 0.00523 0.00008 V22M TOT/SRF= -3.27828 -0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10883 -3.27828 0.00000 6.38189 0.00000 0.00000 -3.27828 3.09838 0.00000 0.00000 -0.17468 0.00000 0.00000 0.00000 -6.20721 0.00000 0.00000 -6.20721 MAIN DIRECTIONS OF THE EFG 1.0000 0.9984 0.0000 -0.9984 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94526 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25193E+00 :EFG005: EFG = 6.42243 *10**21 V / m**2 V20 TOT/SRF= -5.39617 -0.03092 V22 TOT/SRF= -0.00846 -0.00007 V22M TOT/SRF= 3.30694 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10702 3.30694 0.00000 -0.19147 0.00000 0.00000 3.30694 3.12395 0.00000 0.00000 6.42243 0.00000 0.00000 0.00000 -6.23096 0.00000 0.00000 -6.23096 MAIN DIRECTIONS OF THE EFG 1.0000 0.9974 0.0000 -0.9974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94037 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25157E+00 :EFG006: EFG = 6.38139 *10**21 V / m**2 V20 TOT/SRF= -5.37635 -0.03092 V22 TOT/SRF= 0.00711 0.00009 V22M TOT/SRF= 3.27735 0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11115 3.27735 0.00000 6.38139 0.00000 0.00000 3.27735 3.09693 0.00000 0.00000 -0.17332 0.00000 0.00000 0.00000 -6.20808 0.00000 0.00000 -6.20808 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9978 0.0000 0.9978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94568 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69548E+00 :EFG007: EFG = 8.06233 *10**21 V / m**2 V20 TOT/SRF= 6.98219 0.56493 V22 TOT/SRF= 0.00889 -0.00004 V22M TOT/SRF= -0.05011 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02228 -0.05011 0.00000 -3.98027 0.00000 0.00000 -0.05011 -4.04005 0.00000 0.00000 -4.08206 0.00000 0.00000 0.00000 8.06233 0.00000 0.00000 8.06233 MAIN DIRECTIONS OF THE EFG 1.0000 0.8383 0.0000 -0.8383 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.0 :ETA007: ASYMM. ETA = 0.01262 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69525E+00 :EFG008: EFG = 8.01382 *10**21 V / m**2 V20 TOT/SRF= 6.94018 0.56453 V22 TOT/SRF= -0.00418 0.00009 V22M TOT/SRF= -0.07917 -0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.01110 -0.07917 0.00000 -4.08619 0.00000 0.00000 -0.07917 -4.00273 0.00000 0.00000 -3.92763 0.00000 0.00000 0.00000 8.01382 0.00000 0.00000 8.01382 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9485 0.0000 0.9485 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.5 :ETA008: ASYMM. ETA = 0.01979 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69545E+00 :EFG009: EFG = 8.06063 *10**21 V / m**2 V20 TOT/SRF= 6.98071 0.56489 V22 TOT/SRF= 0.00865 -0.00004 V22M TOT/SRF= 0.07937 0.00103 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02167 0.07937 0.00000 -3.95048 0.00000 0.00000 0.07937 -4.03896 0.00000 0.00000 -4.11015 0.00000 0.00000 0.00000 8.06063 0.00000 0.00000 8.06063 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8970 0.0000 0.8970 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 41.9 :ETA009: ASYMM. ETA = 0.01981 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69521E+00 :EFG010: EFG = 8.01195 *10**21 V / m**2 V20 TOT/SRF= 6.93855 0.56450 V22 TOT/SRF= -0.00271 0.00012 V22M TOT/SRF= 0.05198 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00869 0.05198 0.00000 -4.05803 0.00000 0.00000 0.05198 -4.00326 0.00000 0.00000 -3.95393 0.00000 0.00000 0.00000 8.01195 0.00000 0.00000 8.01195 MAIN DIRECTIONS OF THE EFG 1.0000 0.9491 0.0000 -0.9491 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.5 :ETA010: ASYMM. ETA = 0.01299 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54904E+00 :EFG011: EFG = 12.85569 *10**21 V / m**2 V20 TOT/SRF= -5.99317 -0.55168 V22 TOT/SRF= 0.00033 -0.00000 V22M TOT/SRF= 9.39544 0.95617 V21 TOT/SRF= 0.05690 0.00069 V21M TOT/SRF= -0.11767 -0.00159 3.46049 9.39544 0.05690 12.85569 0.00000 0.00000 9.39544 3.45983 -0.11767 0.00000 -5.92005 0.00000 0.05690 -0.11767 -6.92032 0.00000 0.00000 -6.93564 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0857 1.0000 -0.9995 0.0888 -0.0031 0.1745 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07900 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54904E+00 :EFG012: EFG = 12.85565 *10**21 V / m**2 V20 TOT/SRF= -5.99376 -0.55168 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39507 0.95616 V21 TOT/SRF= -0.05880 -0.00072 V21M TOT/SRF= 0.11521 0.00157 3.46085 9.39507 -0.05880 12.85565 0.00000 0.00000 9.39507 3.46015 0.11521 0.00000 -6.93620 0.00000 -0.05880 0.11521 -6.92100 0.00000 0.00000 -5.91946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0854 1.0000 1.0000 -0.0883 -0.9995 0.0029 1.0000 -0.1737 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07909 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 20.972081060 0.000000000 0.000000000 -20.972081060 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.813251754 0.000000000 0.000000000 20.813251754 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.200100653 0.000000000 0.000000000 57.200100653 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.662896967 0.000000000 0.000000000 66.662896967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 57.184085949 0.000000000 0.000000000 57.184085949 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.890206318 0.000000000 0.000000000 66.890206318 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.438873447 0.000000000 0.000000000 364.438873447 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.794466900 0.000000000 0.000000000 362.794466900 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.403958955 0.000000000 0.000000000 364.403958955 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.761316396 0.000000000 0.000000000 362.761316396 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.730128715 -209.809777848 209.822380705 1.787445684 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.755692154 -209.842970665 209.824829520 -1.846457544 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230375E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230375E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230407E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230407E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505730E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505730E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502286E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502286E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505660E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505660E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502271E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502271E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7468493E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7468493E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7492393E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7492393E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7468984E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7468984E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7493378E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7493378E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347266E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347266E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347252E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347252E-02 :DEN : DENSITY INTEGRAL = -154649.58972611 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65280 0.65280 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05624 -1.05622 :VZERO:v0,v0c,v0x 0.18813 0.65280 -0.46467 v5,v5c,v5x 0.18813 0.65280 -0.46467 :VZERY:v0,v0c,v0x -1.99240 -1.05624 -0.93616 v5,v5c,v5x -1.99238 -1.05622 -0.93616 :VZERX:v0,v0c,v0x -0.09589 0.50964 -0.60553 v5,v5c,v5x -0.09589 0.50964 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 146 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 148 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3087 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 155 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 146 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6559 E(BOTTOM)= -3.669 E(TOP)= -3.643 0 1 150 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 145 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 175 LOCAL ORBITAL :E1_0003: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 171 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 175 LOCAL ORBITAL :E1_0004: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0005: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9612 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 169 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 202 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 206 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2723861 -6.2723843 -6.2723826 -6.2723824 -6.2720754 :EIG00006: -6.2720754 -6.2720747 -6.2720746 -3.6592478 -3.6592408 :EIG00011: -3.6592374 -3.6592343 -3.6592318 -3.6592302 -3.6592251 :EIG00016: -3.6592112 -3.6591392 -3.6591282 -3.6591225 -3.6591212 :EIG00021: -3.6591170 -3.6591088 -3.6591059 -3.6591037 -3.6575076 :EIG00026: -3.6574709 -3.6574623 -3.6574398 -3.6573754 -3.6573688 :EIG00031: -3.6573634 -3.6573415 -3.6514944 -3.6514906 -3.6514792 :EIG00036: -3.6514687 -3.6513906 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-0.0247644 :EIG00191: -0.0247403 -0.0247267 0.0718716 0.0718732 0.0733903 :EIG00196: 0.0734047 0.1553953 0.1554080 0.1564080 0.1564560 :EIG00201: 0.1583907 0.1584307 0.1594166 0.1594243 0.1845094 :EIG00206: 0.1847430 0.1866830 0.1890175 0.1927187 0.1927200 :EIG00211: 0.1962296 0.1962304 0.2040760 0.2042924 0.2049300 :EIG00216: 0.2056695 0.2083275 0.2086844 0.2092585 0.2096965 :EIG00221: 0.2447988 0.2538573 0.2640993 0.2683654 0.2892858 :EIG00226: 0.2894551 0.2897919 0.2899574 0.2905247 0.2908830 :EIG00231: 0.2915230 0.2929819 0.3314060 0.3319196 0.3356717 :EIG00236: 0.3372739 0.3497031 0.3503970 0.3514337 0.3523236 :EIG00241: 0.3587027 0.3587329 0.3616758 0.3618063 0.3618162 :EIG00246: 0.3631495 0.3638258 0.3645343 0.3654672 0.3666261 :EIG00251: 0.3753216 0.3823833 0.3827416 0.3829248 0.3838283 :EIG00256: 0.3842997 0.3904792 0.3944326 0.3957313 0.3965927 :EIG00261: 0.3983144 0.3991545 0.4003445 0.4010979 0.4019289 :EIG00266: 0.4033488 0.4136544 0.4166352 0.4171352 0.4195888 :EIG00271: 0.4216779 0.4220232 0.4230151 0.4232647 0.4258977 :EIG00276: 0.4259626 0.4260292 0.4262679 0.4300341 0.4307238 :EIG00281: 0.4375981 0.4376382 0.4448507 0.4448707 0.5122658 :EIG00286: 0.5123415 0.5194128 0.5195706 0.5288048 0.5290976 :EIG00291: 0.5344947 0.5347433 0.5451249 0.5451276 0.5456411 :EIG00296: 0.5456720 0.6129414 0.6130016 0.6131723 0.6138765 :EIG00301: 0.6151169 0.6160081 0.6162788 0.6165155 0.6867813 :EIG00306: 0.6867892 0.6876920 0.6877182 0.7260551 0.7312789 :EIG00311: 0.7341353 0.7342816 0.7960975 0.8047826 0.8081093 :EIG00316: 0.8182379 0.8195689 0.8290651 0.8373149 0.8377448 :EIG00321: 0.8397171 0.8400111 0.8428674 0.8564181 0.8762766 :EIG00326: 0.8763143 0.8928349 0.8929075 0.9195361 0.9196396 :EIG00331: 0.9197252 0.9364640 0.9431703 0.9437399 0.9458691 :EIG00336: 0.9563852 0.9648625 0.9691090 0.9873603 0.9997044 :EIG00341: 0.9997835 0.9998542 1.0001012 1.0022189 1.0113854 :EIG00346: 1.0241552 1.0255913 1.0258116 1.0266755 1.0275855 :EIG00351: 1.0387416 1.0412548 1.0425159 1.0442387 1.0495012 :EIG00356: 1.0528806 1.0537470 1.0540028 1.0556874 1.0571192 :EIG00361: 1.0573250 1.0573689 1.0574367 1.0586849 1.0639183 :EIG00366: 1.0724713 1.0780851 1.0804101 1.0915129 1.0916033 :EIG00371: 1.1145652 1.1150628 1.1248729 1.1338734 1.1438480 :EIG00376: 1.1499114 1.1626402 1.1635934 1.1811988 1.1841905 :EIG00381: 1.1860518 1.1860961 1.1888739 1.1908794 1.1958903 :EIG00386: 1.1961109 1.2008658 1.2015171 1.2041349 1.2095393 :EIG00391: 1.2105478 1.2122789 1.2133155 1.2178718 1.2199566 :EIG00396: 1.2202460 1.2284459 1.2287086 1.2287861 1.2334131 :EIG00401: 1.2336353 1.2342334 1.2363861 1.2369587 1.2402212 :EIG00406: 1.2482057 1.2504687 1.2534572 1.2843219 1.2844668 :EIG00411: 1.3133035 1.3198572 1.3202703 1.3251774 1.3279421 :EIG00416: 1.3281026 1.3315981 1.3369424 1.3646294 1.3670616 :EIG00421: 1.3710587 1.3760623 1.3788170 1.3792720 1.3793644 :EIG00426: 1.4056059 1.4064968 1.4292910 1.4650777 1.4653230 :EIG00431: 1.4765202 1.4767739 1.4773188 1.4774157 1.4884289 :EIG00436: 1.4894555 1.4985890 1.5119852 1.5142098 1.5230346 :EIG00441: 1.5233664 1.5310924 1.5418103 1.5422871 1.5438577 :EIG00446: 1.5458386 1.5466879 1.5628258 1.5775878 1.5835176 :EIG00451: 1.5911835 1.5942519 1.6023299 1.6027684 1.6041481 :EIG00456: 1.6045840 1.6086718 1.6144918 1.6148404 1.6181767 :EIG00461: 1.6230812 1.6244675 1.6256894 1.6257963 1.6407039 :EIG00466: 1.6431126 1.6598963 1.6638390 1.6741172 1.6862303 :EIG00471: 1.6960383 1.6984139 1.7068099 1.7163268 1.7210129 :EIG00476: 1.7215914 1.7223592 1.7298319 1.7306770 1.7513049 :EIG00481: 1.7598049 1.7643008 1.7700493 1.8000807 1.8145369 :EIG00486: 1.8177764 1.8356572 1.8357488 1.8420284 1.8422469 :EIG00491: 1.8622839 1.8624738 1.8734285 1.8755130 1.8895882 :EIG00496: 1.9007716 1.9008147 1.9106305 1.9152877 1.9204428 :EIG00501: 1.9365943 1.9472000 1.9521814 1.9554652 1.9579596 :EIG00506: 1.9602988 1.9622873 1.9670304 1.9751738 1.9768797 :EIG00511: 1.9769789 2.0042508 2.0173901 2.0231657 2.0246681 :EIG00516: 2.0284450 2.0358838 2.0368538 2.0369442 2.0473959 :EIG00521: 2.0562778 2.0567842 2.0573359 2.0644206 2.0669776 :EIG00526: 2.0696682 2.0722629 2.0725035 2.0787266 2.0805483 :EIG00531: 2.0815342 2.0828930 2.0861147 2.0863689 2.0874218 :EIG00536: 2.0899079 2.0968898 2.0970871 2.1091184 2.1144451 :EIG00541: 2.1200131 2.1288597 2.1349899 2.1373903 2.1387008 :EIG00546: 2.1393070 2.1412289 2.1451312 2.1463565 2.1516298 :EIG00551: 2.1529077 2.1536456 2.1567227 2.1594167 2.1616755 :EIG00556: 2.1621089 2.1634993 2.1689365 2.1693587 2.1698562 :EIG00561: 2.1715751 2.1746574 2.1816397 2.1833861 2.1934964 :EIG00566: 2.1984121 2.1984548 2.2169676 2.2197827 2.2215112 :EIG00571: 2.2308961 2.2412862 2.2483053 2.2494250 2.2892459 :EIG00576: 2.2934083 2.2986181 2.3011551 2.3028604 2.3079317 :EIG00581: 2.3123578 2.3141772 2.3165216 2.3199160 2.3238724 :EIG00586: 2.3263768 2.3443517 2.3469118 2.3550161 2.3583375 :EIG00591: 2.3590684 2.3599480 2.3633150 2.3635391 2.3643409 :EIG00596: 2.3726254 2.3759926 2.3764097 2.3798420 2.3881580 :EIG00601: 2.3907081 2.3953346 2.4037136 2.4049860 2.4084965 :EIG00606: 2.4089801 2.4095041 2.4109517 2.4114988 2.4195124 :EIG00611: 2.4262125 2.4265014 2.4359921 2.4365056 2.4398700 :EIG00616: 2.4401326 2.4420660 2.4424617 2.4484213 2.4507810 :EIG00621: 2.4528778 2.4571184 2.4607239 2.4618390 2.4647867 :EIG00626: 2.4662226 2.4693431 2.4700352 2.4863706 2.4915709 :EIG00631: 2.4936575 2.4950564 2.4980437 2.5009785 2.5184168 :EIG00636: 2.5229377 2.5264692 2.5272547 2.5304725 2.5336300 :EIG00641: 2.5360281 2.5430199 2.5447628 2.5454827 2.5499358 :EIG00646: 2.5526510 2.5588476 2.5594961 2.5613072 2.5631276 :EIG00651: 2.5679310 2.5697165 2.5802387 2.5836332 2.5864174 :EIG00656: 2.5910296 2.6052266 2.6056116 2.6061712 2.6141271 :EIG00661: 2.6186138 2.6249653 2.6378107 2.6386597 2.6473905 :EIG00666: 2.6544460 2.6557068 2.6564835 2.6586382 2.6628309 :EIG00671: 2.6746154 2.6751803 2.6752425 2.6825046 2.6854045 :EIG00676: 2.6870098 2.6875849 2.6889702 2.7176755 2.7228925 :EIG00681: 2.7252726 2.7257547 2.7315776 2.7345042 2.7356421 :EIG00686: 2.7510065 2.7553645 2.7572298 2.7595459 2.7627512 :EIG00691: 2.7662040 2.7663104 2.7665568 2.7671593 2.7686961 :EIG00696: 2.7721781 2.7774449 2.7777949 2.7914395 2.7950905 :EIG00701: 2.7968116 2.8020006 2.8071757 2.8104164 2.8157612 :EIG00706: 2.8168171 2.8196187 2.8301557 2.8309355 2.8313293 :EIG00711: 2.8339671 2.8374159 2.8401887 2.8419934 2.8434866 :EIG00716: 2.8442297 2.8481932 2.8489123 2.8503023 2.8575172 :EIG00721: 2.8603990 2.8618041 2.8703954 2.8789282 2.8874917 :EIG00726: 2.8953568 2.8986269 2.8998654 2.9091496 2.9096089 :EIG00731: 2.9170039 2.9173305 2.9178056 2.9202543 2.9244885 :EIG00736: 2.9247431 2.9279171 2.9350407 2.9439118 2.9506767 :EIG00741: 2.9519947 2.9531787 2.9535072 2.9593102 2.9643405 :EIG00746: 2.9724807 2.9772688 2.9793577 2.9902913 2.9951569 :EIG00751: 3.0067729 3.0223561 3.0272160 3.0284917 3.0306952 :EIG00756: 3.0342836 3.0356157 3.0375235 3.0451075 3.0481731 :EIG00761: 3.0499893 3.0524534 3.0558397 3.0583042 3.0626585 :EIG00766: 3.0711352 3.0720883 3.0816103 3.0826382 3.0856406 :EIG00771: 3.0921795 3.0940251 3.0980844 3.1059765 3.1083173 :EIG00776: 3.1160351 3.1169590 3.1185011 3.1225409 3.1242235 :EIG00781: 3.1252703 3.1321361 3.1329287 3.1413779 3.1447819 :EIG00786: 3.1476843 3.1493975 3.1504244 3.1568520 3.1628346 :EIG00791: 3.1640068 3.1666597 3.1677769 3.1717138 3.1723118 :EIG00796: 3.1738785 3.1760769 3.1824899 3.1855865 3.1868010 :EIG00801: 3.1895066 3.1939894 3.1951076 3.2038598 3.2055474 :EIG00806: 3.2056495 3.2193658 3.2239308 3.2262940 3.2288304 :EIG00811: 3.2307808 3.2376449 3.2434184 3.2443541 3.2456109 :EIG00816: 3.2516622 3.2528763 3.2571671 3.2589094 3.2761330 :EIG00821: 3.2783077 3.2839952 3.2913100 3.2951223 3.2982988 :EIG00826: 3.3054300 3.3128815 3.3171260 3.3300437 3.3569344 :EIG00831: 3.3658877 3.3716627 3.3738882 3.3787697 3.3799112 :EIG00836: 3.3841210 3.3875465 3.3878940 3.3882482 3.3974530 :EIG00841: 3.4016084 3.4025245 3.4110594 3.4123829 3.4145872 :EIG00846: 3.4206485 3.4318037 3.4337397 3.4355475 3.4355694 :EIG00851: 3.4454687 3.4479149 3.4494646 3.4506946 3.4563198 :EIG00856: 3.4586811 3.4588247 3.4643849 3.4668118 3.4694501 :EIG00861: 3.4719450 3.4769578 3.4807185 3.4890287 3.4956008 :EIG00866: 3.4977313 3.5012554 3.5021903 3.5031628 3.5068984 :EIG00871: 3.5083717 3.5083808 3.5136020 3.5155642 3.5207153 :EIG00876: 3.5229819 3.5234665 3.5241672 3.5260982 3.5408281 :EIG00881: 3.5473415 3.5498389 3.5523407 3.5584572 3.5587905 :EIG00886: 3.5622837 3.5663808 3.5678154 3.5760044 3.5764900 :EIG00891: 3.5783049 3.5816210 3.5865147 3.5929573 3.5934386 :EIG00896: 3.6017997 3.6024650 3.6033609 3.6070114 3.6099951 :EIG00901: 3.6100628 3.6132472 3.6136775 3.6140339 3.6205196 :EIG00906: 3.6214471 3.6247407 3.6251373 3.6270224 3.6313941 :EIG00911: 3.6350530 3.6395592 3.6439582 3.6474400 3.6511951 :EIG00916: 3.6532625 3.6590577 3.6626183 3.6688680 3.6695563 :EIG00921: 3.6907476 3.6937255 3.6986268 3.7055142 3.7087751 :EIG00926: 3.7106060 3.7130814 3.7140087 3.7169034 3.7176808 :EIG00931: 3.7235152 3.7266552 3.7326743 3.7343165 3.7433218 :EIG00936: 3.7514542 3.7517947 3.7543458 3.7611406 3.7612160 :EIG00941: 3.7632852 3.7661069 3.7670946 3.7698538 3.7760334 :EIG00946: 3.7779412 3.7797263 3.7809411 3.7884494 3.7905690 :EIG00951: 3.7970588 3.7981060 3.8016006 3.8043356 3.8064229 :EIG00956: 3.8065359 3.8073219 3.8199926 3.8203364 3.8205240 :EIG00961: 3.8232349 3.8238411 3.8278263 3.8304155 3.8415656 :EIG00966: 3.8421050 3.8433747 3.8484088 3.8505992 3.8543305 :EIG00971: 3.8559652 3.8575262 3.8624397 3.8631566 3.8694770 :EIG00976: 3.8707037 3.8737679 3.8741134 3.8784570 3.8798313 :EIG00981: 3.8839941 3.8863530 3.8897874 3.8927727 3.8932377 :EIG00986: 3.8976854 3.9059447 3.9119459 3.9137188 3.9157757 :EIG00991: 3.9162481 3.9173715 3.9200066 3.9209897 3.9232450 :EIG00996: 3.9233422 3.9346583 3.9364799 3.9400345 3.9400485 :EIG01001: 3.9401676 3.9473302 3.9501634 3.9544536 3.9572548 :EIG01006: 3.9640925 3.9665795 3.9675089 3.9732370 3.9742521 :EIG01011: 3.9765139 3.9785619 3.9811255 3.9815404 3.9824714 :EIG01016: 3.9924923 3.9944043 3.9982693 3.9992381 4.0174829 :EIG01021: 4.0187120 4.0192223 4.0219623 4.0236147 4.0264871 :EIG01026: 4.0292977 4.0339819 4.0363256 4.0458519 4.0500808 :EIG01031: 4.0511602 4.0521402 4.0579371 4.0624419 4.0631627 :EIG01036: 4.0675253 4.0743542 4.0748662 4.0821765 4.0843937 :EIG01041: 4.0863985 4.0875436 4.0878766 4.0911901 4.0946269 :EIG01046: 4.1040631 4.1075383 4.1097510 4.1106177 4.1106490 :EIG01051: 4.1177787 4.1254516 4.1288248 4.1346013 4.1443101 :EIG01056: 4.1462144 4.1493759 4.1547891 4.1594098 4.1656187 :EIG01061: 4.1704631 4.1746732 4.1802930 4.1820991 4.1839869 :EIG01066: 4.1900155 4.1920556 4.1954293 4.1978462 4.1986047 :EIG01071: 4.2051410 4.2095455 4.2141941 4.2159860 4.2200897 :EIG01076: 4.2207271 4.2212621 4.2380030 4.2496427 4.2499751 :EIG01081: 4.2590242 4.2646831 4.2660501 4.2702669 4.2728657 :EIG01086: 4.2765230 4.2771083 4.2809007 4.2855103 4.2885215 :EIG01091: 4.2906080 4.2944982 4.2982242 4.2985092 4.3021054 :EIG01096: 4.3033818 4.3051648 4.3202030 4.3251583 4.3302448 :EIG01101: 4.3304165 4.3354388 4.3404794 4.3425215 4.3453994 :EIG01106: 4.3460120 4.3521821 4.3627046 4.3663852 4.3667720 :EIG01111: 4.3681076 4.3718933 4.3758154 4.3812190 4.3829718 :EIG01116: 4.3896664 4.3974308 4.3974378 4.4002704 4.4018902 :EIG01121: 4.4040670 4.4056956 4.4085392 4.4160459 4.4207150 :EIG01126: 4.4253413 4.4270203 4.4276295 4.4287545 4.4302315 :EIG01131: 4.4345382 4.4352540 4.4412943 4.4435530 4.4451001 :EIG01136: 4.4506145 4.4509901 4.4510267 4.4530879 4.4609730 :EIG01141: 4.4631117 4.4647732 4.4654292 4.4668579 4.4714202 :EIG01146: 4.4723536 4.4741444 4.4795382 4.4885645 4.4929802 :EIG01151: 4.4948208 4.4960337 4.5011909 4.5018331 4.5058305 :EIG01156: 4.5063426 4.5150060 4.5162958 4.5195967 4.5213607 :EIG01161: 4.5225292 4.5389837 4.5394282 4.5408451 4.5445049 :EIG01166: 4.5479373 4.5531537 4.5583849 4.5598417 4.5607093 :EIG01171: 4.5643325 4.5686767 4.5734170 4.5811595 4.5828503 :EIG01176: 4.5843823 4.5885154 4.5887865 4.5907122 4.5939027 :EIG01181: 4.5992800 4.6035916 4.6047580 4.6086666 4.6087243 :EIG01186: 4.6141020 4.6144601 4.6220258 4.6249639 4.6262153 :EIG01191: 4.6268071 4.6326624 4.6346439 4.6348646 4.6357069 :EIG01196: 4.6376947 4.6470732 4.6475194 4.6492228 4.6502790 :EIG01201: 4.6533496 4.6613628 4.6672464 4.6690007 4.6776302 :EIG01206: 4.6780180 4.6785284 4.6848085 4.6905417 4.6913344 :EIG01211: 4.6920718 4.7037260 4.7094818 4.7144012 4.7201686 :EIG01216: 4.7210922 4.7244503 4.7265187 4.7286804 4.7323873 :EIG01221: 4.7363734 4.7377321 4.7410050 4.7436041 4.7443473 :EIG01226: 4.7483994 4.7577025 4.7604835 4.7624848 4.7634672 :EIG01231: 4.7721117 4.7721310 4.7751688 4.7787968 4.7789646 :EIG01236: 4.7856870 4.7865068 4.7875879 4.7975730 4.7992275 :EIG01241: 4.8088599 4.8128685 4.8152710 4.8169297 4.8355081 :EIG01246: 4.8380227 4.8389846 4.8458453 4.8464627 4.8513104 :EIG01251: 4.8542138 4.8602845 4.8742673 4.8766007 4.8846907 :EIG01256: 4.8880254 4.8893926 4.8906852 4.8930235 4.8935307 :EIG01261: 4.8979964 4.8987280 4.8995351 4.9010606 4.9096855 :EIG01266: 4.9136689 4.9173438 4.9182400 4.9201559 4.9220936 :EIG01271: 4.9227021 4.9253106 4.9279723 4.9311871 4.9318240 :EIG01276: 4.9323985 4.9345366 4.9396124 4.9490103 4.9491173 :EIG01281: 4.9515136 4.9544057 4.9546588 4.9603644 4.9610294 :EIG01286: 4.9686186 4.9730670 4.9747865 4.9748951 4.9793127 :EIG01291: 4.9829218 4.9849404 4.9921128 4.9931551 4.9962073 :EIG01296: 4.9972808 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2723861 -6.2723861 -6.2723843 -6.2723843 -6.2723826 -6.2723826 -6.2723824 -6.2723824 -6.2720754 -6.2720754 -6.2720754 -6.2720754 -6.2720747 -6.2720747 -6.2720746 -6.2720746 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.264879 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9824 5.056814.0457 1.0352 1.0352 1.0326 0.6822 1.2639 0.7049 1.2885 1.2887 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 -6.1658 5.8369 -3.0931 0.2151 -0.3928 14.0013 -3.6508 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: 0.1451 0.2170 0.1455 0.2420 4.8418 0.4473 0.0444 0.2694 QXX QXY QYY QZZ UP TO R :VZZ001: -0.03556 -0.00265 -0.04312 0.07867 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.264908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.056814.0457 1.0352 1.0352 1.0326 0.6821 1.2639 0.7049 1.2886 1.2887 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: 2.0257 -6.1659 5.8368 -3.0931 0.2155 -0.3919 14.0013 -3.6509 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: 0.1451 0.2174 0.1455 0.2417 4.8413 0.4474 0.0444 0.2688 QXX QXY QYY QZZ UP TO R :VZZ002: -0.03540 0.00148 -0.04526 0.08066 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504319 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9459 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8997 5.2149 -0.5879 0.0115 -0.3715 0.0017 -0.4910 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: 0.0325 0.3175 0.1659 0.3196 0.1492 0.3048 0.0123 0.3028 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09644 -3.28458 3.11580 -6.21225 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504076 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9135 -1.9000 5.2151 -0.5882 0.0117 -0.3655 0.0017 -0.4884 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: 0.0327 0.3163 0.1657 0.3188 0.1485 0.3044 0.0123 0.3022 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09775 -3.25722 3.08808 -6.18583 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504357 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8998 5.2150 -0.5879 0.0115 -0.3722 0.0017 -0.4905 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: 0.0325 0.3176 0.1659 0.3193 0.1492 0.3048 0.0123 0.3029 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09855 3.28437 3.11491 -6.21346 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504227 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7309 0.0456 0.0360 0.0194 0.0319 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: 1.9135 -1.9002 5.2153 -0.5883 0.0118 -0.3652 0.0017 -0.4886 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: 0.0327 0.3171 0.1656 0.3190 0.1486 0.3046 0.0123 0.3022 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09998 3.25619 3.08669 -6.18667 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481330 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7906 0.0137 0.0033 1.3123 1.3125 1.1947 0.0105 0.0010 0.0004 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: 1.6399 -0.6871 0.1170 -0.1770 0.0027 -1.2165 0.0007 -1.6386 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: 0.0329 0.2394 3.6736 0.2858 0.0110 0.4105 0.0026 0.4228 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67712 -0.04975 -3.69404 7.37116 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481313 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7905 0.0137 0.0033 1.3121 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6399 -0.6873 0.1214 -0.1714 0.0027 -1.2190 0.0007 -1.6347 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: 0.0329 0.2387 3.6692 0.2817 0.0110 0.4099 0.0026 0.4225 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66455 -0.07810 -3.65717 7.32172 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481342 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7906 0.0137 0.0033 1.3123 1.3125 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1170 -0.1769 0.0027 -1.2158 0.0007 -1.6377 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: 0.0329 0.2397 3.6736 0.2856 0.0110 0.4105 0.0026 0.4228 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67619 0.07828 -3.69278 7.36896 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481329 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7905 0.0137 0.0033 1.3121 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6400 -0.6874 0.1217 -0.1709 0.0027 -1.2203 0.0007 -1.6359 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: 0.0329 0.2384 3.6688 0.2822 0.0110 0.4100 0.0026 0.4225 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66182 0.05173 -3.65738 7.31919 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611605 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8957 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7968 0.2774 -0.1357 0.0066 -1.5738 0.0016 -2.3388 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: 0.0350 0.2656 3.6182 0.2898 0.0296 0.4479 0.0076 0.4147 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10398 8.35242 3.10328 -6.20726 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611631 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6672 3.8957 0.0362 0.0092 1.2999 1.2999 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7969 0.2777 -0.1356 0.0066 -1.5739 0.0016 -2.3393 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: 0.0350 0.2655 3.6180 0.2897 0.0296 0.4480 0.0076 0.4147 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10423 8.35202 3.10351 -6.20775 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.015546 :SUM : SUM OF EIGENVALUES = -751.218903146 :XSUM : SUM OF EIGENVALUES = -751.737174975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.346139401 Phidc= 94.085836239 Eimp-TrlogGimp= -43.1850865542 Tr(Sigma*G)/2-Phidc= -50.739696838 = 17.5642860319 sum_i Sigma_oo(i)*n(i)/2= 43.5857401895 *n/2= 44.3043040015 :EORB -29.8343940751 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 16.568586065 0.000000000 0.000000000 16.568586065 :1S 001: 1S -5586.623587498 Ry :2S 001: 2S -975.815413976 Ry :2PP001: 2P* -934.595832974 Ry :2P 001: 2P -814.951200884 Ry :3S 001: 3S -227.535161333 Ry :3PP001: 3P* -209.097466139 Ry :3P 001: 3P -182.898057329 Ry :3DD001: 3D* -152.169776294 Ry :3D 001: 3D -146.509070504 Ry :4S 001: 4S -47.830739896 Ry :4PP001: 4P* -40.054546785 Ry :4P 001: 4P -33.858075470 Ry :4DD001: 4D* -21.126556047 Ry :4D 001: 4D -19.976405637 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.413214626 0.000000000 0.000000000 -16.413214626 :1S 002: 1S -5586.623758081 Ry :2S 002: 2S -975.815588012 Ry :2PP002: 2P* -934.596006100 Ry :2P 002: 2P -814.951374564 Ry :3S 002: 3S -227.535333631 Ry :3PP002: 3P* -209.097639156 Ry :3P 002: 3P -182.898228528 Ry :3DD002: 3D* -152.169949875 Ry :3D 002: 3D -146.509243734 Ry :4S 002: 4S -47.830858693 Ry :4PP002: 4P* -40.054664545 Ry :4P 002: 4P -33.858184489 Ry :4DD002: 4D* -21.126662612 Ry :4D 002: 4D -19.976509471 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.763077711 0.000000000 0.000000000 -61.763077711 :1S 003: 1S -1169.797789698 Ry :2S 003: 2S -157.408513526 Ry :2PP003: 2P* -143.146753306 Ry :2P 003: 2P -138.118745451 Ry :3S 003: 3S -23.407538303 Ry :3PP003: 3P* -18.228759919 Ry :3P 003: 3P -17.458002729 Ry :3DD003: 3D* -8.371159986 Ry :3D 003: 3D -8.236668186 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.438475446 0.000000000 0.000000000 -71.438475446 :1S 004: 1S -1169.798193559 Ry :2S 004: 2S -157.408924054 Ry :2PP004: 2P* -143.147163995 Ry :2P 004: 2P -138.119156156 Ry :3S 004: 3S -23.407935167 Ry :3PP004: 3P* -18.229157069 Ry :3P 004: 3P -17.458399609 Ry :3DD004: 3D* -8.371558348 Ry :3D 004: 3D -8.237066449 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.737630286 0.000000000 0.000000000 -61.737630286 :1S 005: 1S -1169.797863333 Ry :2S 005: 2S -157.408583470 Ry :2PP005: 2P* -143.146823854 Ry :2P 005: 2P -138.118815896 Ry :3S 005: 3S -23.407602966 Ry :3PP005: 3P* -18.228824619 Ry :3P 005: 3P -17.458067290 Ry :3DD005: 3D* -8.371224598 Ry :3D 005: 3D -8.236732746 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 71.618116951 0.000000000 0.000000000 -71.618116951 :1S 006: 1S -1169.798349461 Ry :2S 006: 2S -157.409073662 Ry :2PP006: 2P* -143.147314528 Ry :2P 006: 2P -138.119306531 Ry :3S 006: 3S -23.408077919 Ry :3PP006: 3P* -18.229299817 Ry :3P 006: 3P -17.458542127 Ry :3DD006: 3D* -8.371700649 Ry :3D 006: 3D -8.237208663 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.254678209 0.000000000 0.000000000 -274.254678209 :1S 007: 1S -36.558582528 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.458362171 0.000000000 0.000000000 -273.458362171 :1S 008: 1S -36.558794525 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.229340887 0.000000000 0.000000000 -274.229340887 :1S 009: 1S -36.558623535 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.427949315 0.000000000 0.000000000 -273.427949315 :1S 010: 1S -36.558824649 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.767067695 153.980392883 -153.983606605 -1.258283253 :1S 011: 1S -36.613571153 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.776800491 153.991238337 -153.986269440 1.289252308 :1S 012: 1S -36.613577486 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980429 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.124610 0.000000 5496468.672337 5504170.796947 :RTO002: 2 7702.148067 0.000000 5496468.724256 5504170.872323 :RTO003: 3 163.907893 0.000000 72195.827607 72359.735500 :RTO004: 4 163.932455 0.000000 72195.827710 72359.760166 :RTO005: 5 163.908378 0.000000 72195.827918 72359.736296 :RTO006: 6 163.934062 0.000000 72195.828189 72359.762251 :RTO007: 7 15.099992 0.000000 304.081861 319.181853 :RTO008: 8 15.100928 0.000000 304.081770 319.182698 :RTO009: 9 15.099964 0.000000 304.081871 319.181835 :RTO010: 10 15.101066 0.000000 304.081767 319.182833 :RTO011: 11 14.906714 0.000000 304.063052 318.969766 :RTO012: 12 14.906958 0.000000 304.063064 318.970022 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3423074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2648658 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2648940 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041229 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038806 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041613 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040309 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4813297 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4813134 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4813423 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4813294 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116051 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01328 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3475367 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2623885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2624103 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041929 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038898 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041601 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5037764 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815911 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815324 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815879 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815389 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6115134 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6115103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019622 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000596 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000400 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000095 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0002419 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0002883 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0002334 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0002729 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0002283 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000821 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0001142 :DIS : CHARGE DISTANCE ( 0.0019622 for atom 2 spin 1) 0.0003997 :BIG check (qbig,qrms,qtot) 0.654D-03 0.525D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.464156598635388E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89867 DISTAN 0.402D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.102D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.218D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Bounds 0.310D-01 0.200D+00 0.873D+00 0.310D-01 :DIRM : MEMORY 8/8 RESCALE 2.177 RED 0.721 PRED 0.104 NEXT 0.115 :INFO : DMIXM and Projections 0.310D-01 0.115D+00 :DIRP : |BROYD|= 0.157D-02 |PRATT|= 0.361D-03 ANGLE= 33.4 DEGREES :DIRB : |BROYD|= 0.288D-02 |PRATT|= 0.877D-03 ANGLE= 48.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3460460 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2625236 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2625338 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041723 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040137 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041286 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038874 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816032 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815644 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816013 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815568 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114816 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.60677256 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.403 0.000 0.000 -4.403 partial forces :FOR002: 2.ATOM 4.400 0.000 0.000 4.400 partial forces :FOR003: 3.ATOM 4.563 0.000 0.000 -4.563 partial forces :FOR004: 4.ATOM 4.776 0.000 0.000 -4.776 partial forces :FOR005: 5.ATOM 4.554 0.000 0.000 -4.554 partial forces :FOR006: 6.ATOM 4.728 0.000 0.000 -4.728 partial forces :FOR007: 7.ATOM 90.184 0.000 0.000 90.184 partial forces :FOR008: 8.ATOM 89.336 0.000 0.000 89.336 partial forces :FOR009: 9.ATOM 90.175 0.000 0.000 90.175 partial forces :FOR010: 10.ATOM 89.333 0.000 0.000 89.333 partial forces :FOR011: 11.ATOM 78.963 -55.829 55.839 0.529 partial forces :FOR012: 12.ATOM 78.979 -55.852 55.839 -0.557 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.403 partial forces :FCA002: 2.ATOM 0.000 0.000 4.400 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.563 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.776 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.554 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.728 partial forces :FCA007: 7.ATOM 0.000 0.000 90.184 partial forces :FCA008: 8.ATOM 0.000 0.000 89.336 partial forces :FCA009: 9.ATOM 0.000 0.000 90.175 partial forces :FCA010: 10.ATOM 0.000 0.000 89.333 partial forces :FCA011: 11.ATOM -55.829 55.839 0.529 partial forces :FCA012: 12.ATOM -55.852 55.839 -0.557 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.403494995 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.400037128 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.562977058 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.775578479 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.553544337 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.727910633 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.184195238 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.336104729 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.174618068 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.333367081 partial forces :FGL011: 11.ATOM -55.829384965 55.838774100 0.529162431 partial forces :FGL012: 12.ATOM -55.851732328 55.838560080 -0.557205236 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE171:171. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84062E-01 :EFG001: EFG = -0.54978 *10**21 V / m**2 V20 TOT/SRF= -0.47612 -0.09867 V22 TOT/SRF= 0.00338 0.00003 V22M TOT/SRF= -0.00284 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27827 -0.00284 0.00000 0.27930 0.00000 0.00000 -0.00284 0.27151 0.00000 0.00000 0.27048 0.00000 0.00000 0.00000 -0.54978 0.00000 0.00000 -0.54978 MAIN DIRECTIONS OF THE EFG 1.0000 0.3640 0.0000 -0.3640 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 20.0 :ETA001: ASYMM. ETA = 0.01605 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84057E-01 :EFG002: EFG = -0.54879 *10**21 V / m**2 V20 TOT/SRF= -0.47527 -0.09867 V22 TOT/SRF= 0.00483 0.00002 V22M TOT/SRF= 0.00174 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27923 0.00174 0.00000 0.27953 0.00000 0.00000 0.00174 0.26957 0.00000 0.00000 0.26926 0.00000 0.00000 0.00000 -0.54879 0.00000 0.00000 -0.54879 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1742 0.0000 0.1742 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 9.9 :ETA002: ASYMM. ETA = 0.01871 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25193E+00 :EFG003: EFG = 6.42171 *10**21 V / m**2 V20 TOT/SRF= -5.39593 -0.03090 V22 TOT/SRF= -0.00947 -0.00007 V22M TOT/SRF= -3.30636 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10587 -3.30636 0.00000 -0.19103 0.00000 0.00000 -3.30636 3.12482 0.00000 0.00000 6.42171 0.00000 0.00000 0.00000 -6.23068 0.00000 0.00000 -6.23068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9971 0.0000 0.9971 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94051 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25167E+00 :EFG004: EFG = 6.38226 *10**21 V / m**2 V20 TOT/SRF= -5.37649 -0.03092 V22 TOT/SRF= 0.00472 0.00007 V22M TOT/SRF= -3.27814 -0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10884 -3.27814 0.00000 6.38226 0.00000 0.00000 -3.27814 3.09939 0.00000 0.00000 -0.17403 0.00000 0.00000 0.00000 -6.20823 0.00000 0.00000 -6.20823 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 = 0.94547 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25189E+00 :EFG005: EFG = 6.42222 *10**21 V / m**2 V20 TOT/SRF= -5.39709 -0.03092 V22 TOT/SRF= -0.00814 -0.00007 V22M TOT/SRF= 3.30620 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10787 3.30620 0.00000 -0.19019 0.00000 0.00000 3.30620 3.12416 0.00000 0.00000 6.42222 0.00000 0.00000 0.00000 -6.23203 0.00000 0.00000 -6.23203 MAIN DIRECTIONS OF THE EFG 1.0000 0.9975 0.0000 -0.9975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94077 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25159E+00 :EFG006: EFG = 6.38164 *10**21 V / m**2 V20 TOT/SRF= -5.37714 -0.03093 V22 TOT/SRF= 0.00680 0.00008 V22M TOT/SRF= 3.27714 0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11130 3.27714 0.00000 6.38164 0.00000 0.00000 3.27714 3.09769 0.00000 0.00000 -0.17265 0.00000 0.00000 0.00000 -6.20899 0.00000 0.00000 -6.20899 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9979 0.0000 0.9979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94589 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69545E+00 :EFG007: EFG = 8.06029 *10**21 V / m**2 V20 TOT/SRF= 6.98042 0.56494 V22 TOT/SRF= 0.00816 -0.00002 V22M TOT/SRF= -0.04993 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02198 -0.04993 0.00000 -3.97955 0.00000 0.00000 -0.04993 -4.03831 0.00000 0.00000 -4.08074 0.00000 0.00000 0.00000 8.06029 0.00000 0.00000 8.06029 MAIN DIRECTIONS OF THE EFG 1.0000 0.8498 0.0000 -0.8498 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.4 :ETA007: ASYMM. ETA = 0.01255 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69525E+00 :EFG008: EFG = 8.01146 *10**21 V / m**2 V20 TOT/SRF= 6.93813 0.56451 V22 TOT/SRF= -0.00357 0.00008 V22M TOT/SRF= -0.07890 -0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00930 -0.07890 0.00000 -4.08471 0.00000 0.00000 -0.07890 -4.00216 0.00000 0.00000 -3.92675 0.00000 0.00000 0.00000 8.01146 0.00000 0.00000 8.01146 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9557 0.0000 0.9557 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.7 :ETA008: ASYMM. ETA = 0.01972 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69542E+00 :EFG009: EFG = 8.05828 *10**21 V / m**2 V20 TOT/SRF= 6.97868 0.56490 V22 TOT/SRF= 0.00797 -0.00003 V22M TOT/SRF= 0.07914 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02117 0.07914 0.00000 -3.94960 0.00000 0.00000 0.07914 -4.03712 0.00000 0.00000 -4.10869 0.00000 0.00000 0.00000 8.05828 0.00000 0.00000 8.05828 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9043 0.0000 0.9043 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.1 :ETA009: ASYMM. ETA = 0.01974 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69520E+00 :EFG010: EFG = 8.00941 *10**21 V / m**2 V20 TOT/SRF= 6.93636 0.56448 V22 TOT/SRF= -0.00216 0.00011 V22M TOT/SRF= 0.05189 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00687 0.05189 0.00000 -4.05664 0.00000 0.00000 0.05189 -4.00255 0.00000 0.00000 -3.95278 0.00000 0.00000 0.00000 8.00941 0.00000 0.00000 8.00941 MAIN DIRECTIONS OF THE EFG 1.0000 0.9592 0.0000 -0.9592 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.8 :ETA010: ASYMM. ETA = 0.01297 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54902E+00 :EFG011: EFG = 12.85267 *10**21 V / m**2 V20 TOT/SRF= -5.99176 -0.55162 V22 TOT/SRF= 0.00032 -0.00000 V22M TOT/SRF= 9.39324 0.95610 V21 TOT/SRF= 0.05694 0.00067 V21M TOT/SRF= -0.11486 -0.00155 3.45967 9.39324 0.05694 12.85267 0.00000 0.00000 9.39324 3.45902 -0.11486 0.00000 -5.91914 0.00000 0.05694 -0.11486 -6.91869 0.00000 0.00000 -6.93354 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0845 1.0000 -0.9995 0.0874 -0.0029 0.1718 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07893 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54901E+00 :EFG012: EFG = 12.85281 *10**21 V / m**2 V20 TOT/SRF= -5.99247 -0.55162 V22 TOT/SRF= 0.00036 -0.00000 V22M TOT/SRF= 9.39298 0.95609 V21 TOT/SRF= -0.05889 -0.00070 V21M TOT/SRF= 0.11242 0.00153 3.46011 9.39298 -0.05889 12.85281 0.00000 0.00000 9.39298 3.45940 0.11242 0.00000 -5.91857 0.00000 -0.05889 0.11242 -6.91951 0.00000 0.00000 -6.93424 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0842 1.0000 -0.9995 -0.0869 0.0027 -0.1711 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07902 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 22.429697541 0.000000000 0.000000000 -22.429697541 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22.265153662 0.000000000 0.000000000 22.265153662 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.432231267 0.000000000 0.000000000 56.432231267 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 65.869718911 0.000000000 0.000000000 65.869718911 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.466837620 0.000000000 0.000000000 56.466837620 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.002933432 0.000000000 0.000000000 66.002933432 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.580703759 0.000000000 0.000000000 364.580703759 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.973817010 0.000000000 0.000000000 362.973817010 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.560870708 0.000000000 0.000000000 364.560870708 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.952129053 0.000000000 0.000000000 362.952129053 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.706557111 -209.797186975 209.803063425 1.611194369 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.715862888 -209.811357066 209.801741985 -1.651301268 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230817E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230817E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230831E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230831E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505762E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505762E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502494E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502494E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505675E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505675E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502437E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502437E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465851E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7465851E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7489888E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7489888E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466433E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7466433E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7490887E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7490887E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347216E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347216E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347198E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347198E-02 :DEN : DENSITY INTEGRAL = -154649.60918859 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65280 0.65280 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05621 -1.05619 :VZERO:v0,v0c,v0x 0.18813 0.65280 -0.46467 v5,v5c,v5x 0.18813 0.65280 -0.46467 :VZERY:v0,v0c,v0x -1.99237 -1.05621 -0.93616 v5,v5c,v5x -1.99235 -1.05619 -0.93616 :VZERX:v0,v0c,v0x -0.09590 0.50963 -0.60553 v5,v5c,v5x -0.09590 0.50963 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 151 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 144 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 156 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 147 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6559 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 145 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0003: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 176 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 173 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 200 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6345 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 200 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 201 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2723408 -6.2723390 -6.2723374 -6.2723372 -6.2720308 :EIG00006: -6.2720307 -6.2720300 -6.2720300 -3.6591930 -3.6591876 :EIG00011: -3.6591848 -3.6591821 -3.6591781 -3.6591772 -3.6591691 :EIG00016: -3.6591563 -3.6591125 -3.6591035 -3.6590955 -3.6590938 :EIG00021: -3.6590891 -3.6590827 -3.6590777 -3.6590754 -3.6574730 :EIG00026: -3.6574319 -3.6574224 -3.6573997 -3.6573632 -3.6573610 :EIG00031: -3.6573565 -3.6573347 -3.6514473 -3.6514461 -3.6514307 :EIG00036: -3.6514218 -3.6513737 -3.6513660 -3.6513516 -3.6513465 :EIG00041: -3.6505327 -3.6505224 -3.6505110 -3.6505103 -3.6505056 :EIG00046: -3.6505017 -3.6505006 -3.6504915 -3.6504636 -3.6504473 :EIG00051: -3.6504382 -3.6504364 -3.6504301 -3.6504275 -3.6504246 :EIG00056: -3.6504197 -3.6412847 -3.6412801 -3.6412768 -3.6412727 :EIG00061: -3.6412152 -3.6412125 -3.6412093 -3.6412028 -3.1014102 :EIG00066: -3.1014047 -3.1013836 -3.1013809 -3.1013710 -3.1013658 :EIG00071: -3.1013643 -3.1013620 -3.0999719 -3.0999628 -3.0999483 :EIG00076: -3.0999464 -3.0999455 -3.0999387 -3.0999277 -3.0999140 :EIG00081: -3.0899850 -3.0899659 -3.0899614 -3.0899585 -3.0898980 :EIG00086: -3.0898979 -3.0898845 -3.0898844 -1.9094511 -1.9091505 :EIG00091: -1.9086351 -1.9081724 -1.9052928 -1.9048399 -1.9044151 :EIG00096: -1.9043377 -1.9042749 -1.9042613 -1.9041611 -1.9039334 :EIG00101: -1.9031663 -1.9031641 -1.9031617 -1.9031608 -0.8799079 :EIG00106: -0.8790607 -0.8778790 -0.8770581 -0.8159545 -0.8159527 :EIG00111: -0.8158648 -0.8158618 -0.7858509 -0.7858190 -0.7857921 :EIG00116: -0.7857069 -0.7846851 -0.7846692 -0.7845811 -0.7845777 :EIG00121: -0.7255009 -0.7239819 -0.7192605 -0.7192491 -0.7191098 :EIG00126: -0.7178359 -0.7178350 -0.7108937 -0.7015708 -0.6987180 :EIG00131: -0.6987167 -0.6971871 -0.6971860 -0.6971663 -0.6955208 :EIG00136: -0.6949539 -0.6135173 -0.6135161 -0.6107624 -0.6107488 :EIG00141: -0.6058967 -0.6058721 -0.6002791 -0.6002671 -0.5956143 :EIG00146: -0.5955959 -0.5936617 -0.5936129 -0.5914653 -0.5914097 :EIG00151: -0.5899742 -0.5899156 -0.5873334 -0.5873055 -0.5852125 :EIG00156: -0.5850953 -0.5817238 -0.5813338 -0.5810335 -0.5790886 :EIG00161: -0.5756173 -0.5741011 -0.5716605 -0.5707527 -0.5706882 :EIG00166: -0.5703652 -0.5698409 -0.5688100 -0.5686883 -0.5680446 :EIG00171: -0.5678016 -0.5655320 -0.5649349 -0.5635382 -0.5634486 :EIG00176: -0.5621984 -0.5620592 -0.5617781 -0.5617507 -0.5610522 :EIG00181: -0.5489227 -0.5435553 -0.5433266 -0.5420771 -0.0299312 :EIG00186: -0.0299258 -0.0299042 -0.0299019 -0.0247679 -0.0247652 :EIG00191: -0.0247405 -0.0247270 0.0718646 0.0718663 0.0733835 :EIG00196: 0.0733978 0.1553823 0.1553950 0.1563950 0.1564430 :EIG00201: 0.1583776 0.1584176 0.1594035 0.1594112 0.1845045 :EIG00206: 0.1847378 0.1866780 0.1890130 0.1927139 0.1927152 :EIG00211: 0.1962254 0.1962262 0.2040506 0.2042667 0.2049042 :EIG00216: 0.2056439 0.2083012 0.2086581 0.2092321 0.2096700 :EIG00221: 0.2447733 0.2538334 0.2640780 0.2683464 0.2892893 :EIG00226: 0.2894503 0.2897885 0.2899608 0.2905169 0.2908862 :EIG00231: 0.2915263 0.2929699 0.3313755 0.3318890 0.3356369 :EIG00236: 0.3372388 0.3497005 0.3503949 0.3514329 0.3523248 :EIG00241: 0.3586941 0.3587237 0.3616464 0.3617930 0.3618015 :EIG00246: 0.3631236 0.3638084 0.3645074 0.3654373 0.3665993 :EIG00251: 0.3752876 0.3823539 0.3827411 0.3829289 0.3838291 :EIG00256: 0.3843020 0.3904453 0.3944137 0.3957129 0.3965792 :EIG00261: 0.3982987 0.3991495 0.4003359 0.4010877 0.4019011 :EIG00266: 0.4033397 0.4136330 0.4166214 0.4171217 0.4195727 :EIG00271: 0.4216622 0.4220065 0.4229961 0.4232488 0.4258843 :EIG00276: 0.4259470 0.4260119 0.4262525 0.4300196 0.4307099 :EIG00281: 0.4375792 0.4376193 0.4448304 0.4448504 0.5122686 :EIG00286: 0.5123442 0.5194153 0.5195730 0.5288073 0.5291000 :EIG00291: 0.5344973 0.5347458 0.5451565 0.5451592 0.5456725 :EIG00296: 0.5457034 0.6129384 0.6129996 0.6131691 0.6138740 :EIG00301: 0.6151155 0.6160063 0.6162782 0.6165148 0.6868072 :EIG00306: 0.6868152 0.6877179 0.6877439 0.7260600 0.7312844 :EIG00311: 0.7341410 0.7342872 0.7960905 0.8047753 0.8081026 :EIG00316: 0.8182306 0.8195611 0.8290603 0.8373160 0.8377374 :EIG00321: 0.8397179 0.8400119 0.8428648 0.8564112 0.8762714 :EIG00326: 0.8763091 0.8928301 0.8929026 0.9195267 0.9196354 :EIG00331: 0.9197207 0.9364540 0.9431670 0.9437365 0.9458570 :EIG00336: 0.9563746 0.9648511 0.9690979 0.9873495 0.9996984 :EIG00341: 0.9997774 0.9998481 1.0000951 1.0022086 1.0113746 :EIG00346: 1.0241452 1.0255991 1.0258192 1.0266826 1.0275932 :EIG00351: 1.0387360 1.0412500 1.0425113 1.0442346 1.0494941 :EIG00356: 1.0528777 1.0537434 1.0539996 1.0556811 1.0571136 :EIG00361: 1.0573215 1.0573632 1.0574328 1.0586763 1.0639140 :EIG00366: 1.0724679 1.0780739 1.0804073 1.0915060 1.0915965 :EIG00371: 1.1145580 1.1150557 1.1248681 1.1338692 1.1438444 :EIG00376: 1.1499081 1.1626332 1.1635865 1.1811944 1.1841865 :EIG00381: 1.1860445 1.1860916 1.1888679 1.1908749 1.1958829 :EIG00386: 1.1961033 1.2008589 1.2015103 1.2041298 1.2095362 :EIG00391: 1.2105448 1.2122760 1.2133124 1.2178655 1.2199528 :EIG00396: 1.2202410 1.2284432 1.2287051 1.2287825 1.2334093 :EIG00401: 1.2336315 1.2342284 1.2363811 1.2369546 1.2402170 :EIG00406: 1.2481998 1.2504633 1.2534511 1.2843139 1.2844590 :EIG00411: 1.3132990 1.3198498 1.3202631 1.3251701 1.3279339 :EIG00416: 1.3280944 1.3315919 1.3369348 1.3646196 1.3670520 :EIG00421: 1.3710509 1.3760530 1.3788064 1.3792629 1.3793538 :EIG00426: 1.4055955 1.4064865 1.4292820 1.4650678 1.4653132 :EIG00431: 1.4765089 1.4767626 1.4773079 1.4774048 1.4884176 :EIG00436: 1.4894444 1.4985790 1.5119728 1.5141974 1.5230217 :EIG00441: 1.5233535 1.5310755 1.5417976 1.5422799 1.5438426 :EIG00446: 1.5458323 1.5466798 1.5628192 1.5775813 1.5835104 :EIG00451: 1.5911765 1.5942445 1.6023222 1.6027599 1.6041391 :EIG00456: 1.6045767 1.6086662 1.6144868 1.6148352 1.6181718 :EIG00461: 1.6230735 1.6244593 1.6256798 1.6257865 1.6406931 :EIG00466: 1.6431022 1.6598865 1.6638292 1.6741119 1.6862229 :EIG00471: 1.6960282 1.6984034 1.7068017 1.7163188 1.7210025 :EIG00476: 1.7215818 1.7223526 1.7298248 1.7306701 1.7512974 :EIG00481: 1.7597991 1.7642949 1.7700431 1.8000744 1.8145317 :EIG00486: 1.8177706 1.8356509 1.8357423 1.8420212 1.8422396 :EIG00491: 1.8622752 1.8624651 1.8734233 1.8755076 1.8895799 :EIG00496: 1.9007617 1.9008049 1.9106229 1.9152790 1.9204351 :EIG00501: 1.9365872 1.9471923 1.9521745 1.9554578 1.9579506 :EIG00506: 1.9602887 1.9622775 1.9670254 1.9751650 1.9768702 :EIG00511: 1.9769692 2.0042402 2.0173808 2.0231583 2.0246586 :EIG00516: 2.0284379 2.0358744 2.0368439 2.0369354 2.0473867 :EIG00521: 2.0562691 2.0567762 2.0573279 2.0644119 2.0669689 :EIG00526: 2.0696595 2.0722546 2.0724948 2.0787178 2.0805394 :EIG00531: 2.0815256 2.0828833 2.0861066 2.0863591 2.0874121 :EIG00536: 2.0899000 2.0968795 2.0970791 2.1091124 2.1144389 :EIG00541: 2.1200076 2.1288553 2.1349808 2.1373841 2.1386956 :EIG00546: 2.1393000 2.1412223 2.1451257 2.1463505 2.1516245 :EIG00551: 2.1529014 2.1536426 2.1567155 2.1594088 2.1616745 :EIG00556: 2.1621029 2.1634923 2.1689283 2.1693497 2.1698474 :EIG00561: 2.1715680 2.1746474 2.1816322 2.1833806 2.1934858 :EIG00566: 2.1984056 2.1984486 2.2169551 2.2197765 2.2215054 :EIG00571: 2.2308867 2.2412728 2.2483001 2.2494195 2.2892388 :EIG00576: 2.2934007 2.2986096 2.3011481 2.3028533 2.3079220 :EIG00581: 2.3123523 2.3141710 2.3165157 2.3199089 2.3238651 :EIG00586: 2.3263688 2.3443447 2.3469046 2.3550107 2.3583316 :EIG00591: 2.3590610 2.3599413 2.3633086 2.3635321 2.3643347 :EIG00596: 2.3726175 2.3759850 2.3764053 2.3798350 2.3881509 :EIG00601: 2.3907054 2.3953330 2.4037072 2.4049788 2.4084940 :EIG00606: 2.4089727 2.4094973 2.4109430 2.4114909 2.4195074 :EIG00611: 2.4262061 2.4264937 2.4359853 2.4364998 2.4398637 :EIG00616: 2.4401242 2.4420572 2.4424539 2.4484144 2.4507718 :EIG00621: 2.4528703 2.4571137 2.4607161 2.4618310 2.4647797 :EIG00626: 2.4662128 2.4693359 2.4700274 2.4863622 2.4915637 :EIG00631: 2.4936531 2.4950500 2.4980371 2.5009730 2.5184112 :EIG00636: 2.5229299 2.5264660 2.5272486 2.5304649 2.5336218 :EIG00641: 2.5360207 2.5430121 2.5447550 2.5454746 2.5499283 :EIG00646: 2.5526415 2.5588384 2.5594869 2.5612979 2.5631208 :EIG00651: 2.5679244 2.5697060 2.5802314 2.5836272 2.5864074 :EIG00656: 2.5910189 2.6052197 2.6056035 2.6061611 2.6141177 :EIG00661: 2.6186054 2.6249543 2.6378013 2.6386509 2.6473807 :EIG00666: 2.6544366 2.6556963 2.6564736 2.6586289 2.6628234 :EIG00671: 2.6746058 2.6751748 2.6752304 2.6824969 2.6853937 :EIG00676: 2.6869998 2.6875791 2.6889644 2.7176672 2.7228860 :EIG00681: 2.7252652 2.7257462 2.7315699 2.7344969 2.7356345 :EIG00686: 2.7509976 2.7553543 2.7572184 2.7595402 2.7627434 :EIG00691: 2.7661940 2.7663039 2.7665480 2.7671540 2.7686875 :EIG00696: 2.7721720 2.7774362 2.7777869 2.7914347 2.7950806 :EIG00701: 2.7968027 2.8019926 2.8071697 2.8104113 2.8157546 :EIG00706: 2.8168145 2.8196144 2.8301490 2.8309277 2.8313236 :EIG00711: 2.8339591 2.8374087 2.8401835 2.8419862 2.8434793 :EIG00716: 2.8442229 2.8481888 2.8489107 2.8502984 2.8575107 :EIG00721: 2.8603954 2.8617958 2.8703913 2.8789248 2.8874876 :EIG00726: 2.8953491 2.8986197 2.8998574 2.9091410 2.9095997 :EIG00731: 2.9170025 2.9173283 2.9177934 2.9202453 2.9244791 :EIG00736: 2.9247322 2.9279105 2.9350284 2.9439061 2.9506719 :EIG00741: 2.9519840 2.9531725 2.9534982 2.9593038 2.9643329 :EIG00746: 2.9724705 2.9772598 2.9793482 2.9902824 2.9951477 :EIG00751: 3.0067657 3.0223509 3.0272055 3.0284882 3.0306916 :EIG00756: 3.0342754 3.0356050 3.0375135 3.0450989 3.0481649 :EIG00761: 3.0499796 3.0524446 3.0558303 3.0582964 3.0626489 :EIG00766: 3.0711290 3.0720815 3.0816010 3.0826285 3.0856312 :EIG00771: 3.0921717 3.0940165 3.0980739 3.1059708 3.1083080 :EIG00776: 3.1160265 3.1169558 3.1184983 3.1225319 3.1242167 :EIG00781: 3.1252604 3.1321285 3.1329203 3.1413708 3.1447727 :EIG00786: 3.1476770 3.1493902 3.1504130 3.1568429 3.1628290 :EIG00791: 3.1639985 3.1666549 3.1677711 3.1717097 3.1723033 :EIG00796: 3.1738737 3.1760664 3.1824834 3.1855850 3.1867986 :EIG00801: 3.1894972 3.1939823 3.1950999 3.2038525 3.2055367 :EIG00806: 3.2056387 3.2193570 3.2239231 3.2262881 3.2288271 :EIG00811: 3.2307717 3.2376456 3.2434088 3.2443471 3.2456011 :EIG00816: 3.2516510 3.2528704 3.2571568 3.2588998 3.2761248 :EIG00821: 3.2782974 3.2839887 3.2913000 3.2951119 3.2982875 :EIG00826: 3.3054173 3.3128744 3.3171128 3.3300366 3.3569275 :EIG00831: 3.3658806 3.3716553 3.3738797 3.3787631 3.3799041 :EIG00836: 3.3841152 3.3875381 3.3878833 3.3882395 3.3974415 :EIG00841: 3.4016021 3.4025179 3.4110530 3.4123761 3.4145822 :EIG00846: 3.4206390 3.4317925 3.4337287 3.4355407 3.4355607 :EIG00851: 3.4454630 3.4479087 3.4494579 3.4506878 3.4563144 :EIG00856: 3.4586724 3.4588152 3.4643783 3.4668051 3.4694393 :EIG00861: 3.4719361 3.4769512 3.4807092 3.4890226 3.4955921 :EIG00866: 3.4977225 3.5012485 3.5021842 3.5031552 3.5068893 :EIG00871: 3.5083633 3.5083726 3.5135932 3.5155568 3.5207063 :EIG00876: 3.5229747 3.5234610 3.5241570 3.5260911 3.5408208 :EIG00881: 3.5473340 3.5498329 3.5523334 3.5584498 3.5587830 :EIG00886: 3.5622770 3.5663737 3.5678083 3.5759969 3.5764844 :EIG00891: 3.5782997 3.5816127 3.5865056 3.5929495 3.5934296 :EIG00896: 3.6017925 3.6024582 3.6033541 3.6070036 3.6099886 :EIG00901: 3.6100548 3.6132404 3.6136704 3.6140266 3.6205119 :EIG00906: 3.6214363 3.6247333 3.6251347 3.6270112 3.6313853 :EIG00911: 3.6350438 3.6395515 3.6439509 3.6474319 3.6511854 :EIG00916: 3.6532531 3.6590450 3.6626114 3.6688579 3.6695446 :EIG00921: 3.6907406 3.6937189 3.6986254 3.7055077 3.7087738 :EIG00926: 3.7105994 3.7130740 3.7140041 3.7168959 3.7176732 :EIG00931: 3.7235094 3.7266480 3.7326664 3.7343088 3.7433141 :EIG00936: 3.7514453 3.7517869 3.7543355 3.7611328 3.7612067 :EIG00941: 3.7632780 3.7660976 3.7670866 3.7698446 3.7760254 :EIG00946: 3.7779324 3.7797192 3.7809318 3.7884406 3.7905629 :EIG00951: 3.7970522 3.7980998 3.8015941 3.8043296 3.8064163 :EIG00956: 3.8065281 3.8073150 3.8199888 3.8203300 3.8205187 :EIG00961: 3.8232269 3.8238341 3.8278182 3.8304111 3.8415601 :EIG00966: 3.8420982 3.8433673 3.8484021 3.8505936 3.8543240 :EIG00971: 3.8559570 3.8575187 3.8624314 3.8631500 3.8694712 :EIG00976: 3.8706947 3.8737595 3.8741072 3.8784466 3.8798219 :EIG00981: 3.8839892 3.8863447 3.8897808 3.8927677 3.8932328 :EIG00986: 3.8976780 3.9059362 3.9119376 3.9137111 3.9157646 :EIG00991: 3.9162371 3.9173611 3.9199972 3.9209811 3.9232381 :EIG00996: 3.9233336 3.9346486 3.9364717 3.9400272 3.9400401 :EIG01001: 3.9401578 3.9473197 3.9501548 3.9544445 3.9572456 :EIG01006: 3.9640843 3.9665708 3.9674986 3.9732279 3.9742464 :EIG01011: 3.9765063 3.9785527 3.9811160 3.9815302 3.9824609 :EIG01016: 3.9924830 3.9943959 3.9982629 3.9992310 4.0174739 :EIG01021: 4.0187039 4.0192147 4.0219604 4.0236091 4.0264790 :EIG01026: 4.0292931 4.0339743 4.0363180 4.0458465 4.0500762 :EIG01031: 4.0511520 4.0521337 4.0579293 4.0624339 4.0631539 :EIG01036: 4.0675165 4.0743477 4.0748576 4.0821682 4.0843863 :EIG01041: 4.0863910 4.0875344 4.0878674 4.0911815 4.0946199 :EIG01046: 4.1040532 4.1075323 4.1097450 4.1106121 4.1106400 :EIG01051: 4.1177720 4.1254437 4.1288176 4.1345945 4.1443047 :EIG01056: 4.1462060 4.1493678 4.1547835 4.1594025 4.1656124 :EIG01061: 4.1704552 4.1746671 4.1802847 4.1820909 4.1839805 :EIG01066: 4.1900086 4.1920476 4.1954236 4.1978397 4.1985985 :EIG01071: 4.2051338 4.2095361 4.2141859 4.2159770 4.2200822 :EIG01076: 4.2207213 4.2212545 4.2379947 4.2496356 4.2499682 :EIG01081: 4.2590167 4.2646744 4.2660411 4.2702595 4.2728574 :EIG01086: 4.2765131 4.2771016 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4.8542068 4.8602759 4.8742601 4.8765928 4.8846828 :EIG01256: 4.8880168 4.8893849 4.8906783 4.8930162 4.8935227 :EIG01261: 4.8979889 4.8987212 4.8995278 4.9010531 4.9096779 :EIG01266: 4.9136615 4.9173353 4.9182339 4.9201481 4.9220875 :EIG01271: 4.9226940 4.9253029 4.9279648 4.9311806 4.9318153 :EIG01276: 4.9323899 4.9345306 4.9396060 4.9490013 4.9491096 :EIG01281: 4.9515046 4.9544004 4.9546503 4.9603564 4.9610211 :EIG01286: 4.9686096 4.9730585 4.9747782 4.9748872 4.9793038 :EIG01291: 4.9829114 4.9849322 4.9921050 4.9931471 4.9961994 :EIG01296: 4.9972741 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2723408 -6.2723408 -6.2723390 -6.2723390 -6.2723374 -6.2723374 -6.2723372 -6.2723372 -6.2720308 -6.2720308 -6.2720307 -6.2720307 -6.2720300 -6.2720300 -6.2720300 -6.2720300 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.267992 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9824 5.059914.0457 1.0352 1.0352 1.0326 0.6821 1.2647 0.7049 1.2897 1.2899 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 -6.1679 5.8359 -3.0935 0.4486 -0.2007 14.0006 -3.6509 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: 0.1458 0.2311 0.1464 0.2408 4.6113 0.4371 0.0451 0.2818 QXX QXY QYY QZZ UP TO R :VZZ001: -0.02044 -0.00294 -0.02844 0.04887 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.268007 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.060014.0457 1.0352 1.0352 1.0326 0.6821 1.2647 0.7049 1.2897 1.2899 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 -6.1679 5.8359 -3.0935 0.4490 -0.2005 14.0006 -3.6510 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1458 0.2309 0.1464 0.2408 4.6110 0.4371 0.0451 0.2815 QXX QXY QYY QZZ UP TO R :VZZ002: -0.01968 0.00179 -0.02999 0.04968 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504343 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9129 -1.9003 5.2121 -0.5882 0.0100 -0.4247 0.0016 -0.5176 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0331 0.3261 0.1688 0.3230 0.1507 0.3087 0.0124 0.3057 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09691 -3.28383 3.11543 -6.21234 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504064 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1602 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9129 -1.9006 5.2122 -0.5885 0.0103 -0.4114 0.0016 -0.5189 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 0.3253 0.1686 0.3217 0.1499 0.3062 0.0124 0.3050 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09737 -3.25670 3.08856 -6.18593 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504405 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9129 -1.9004 5.2122 -0.5883 0.0100 -0.4249 0.0016 -0.5183 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 0.3257 0.1687 0.3226 0.1507 0.3088 0.0124 0.3058 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09889 3.28364 3.11491 -6.21380 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504073 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9129 -1.9007 5.2122 -0.5886 0.0104 -0.4108 0.0016 -0.5191 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 0.3252 0.1685 0.3221 0.1499 0.3061 0.0124 0.3050 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09985 3.25572 3.08694 -6.18679 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481371 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7906 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6395 -0.6873 0.1044 -0.1950 0.0029 -1.1377 0.0007 -1.5211 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: 0.0333 0.2519 3.6862 0.2863 0.0109 0.4017 0.0026 0.4117 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67580 -0.04990 -3.69419 7.36999 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481274 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7905 0.0137 0.0033 1.3121 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6396 -0.6875 0.1092 -0.1871 0.0029 -1.1369 0.0007 -1.5138 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: 0.0333 0.2489 3.6813 0.2832 0.0108 0.4014 0.0025 0.4116 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66507 -0.07794 -3.65631 7.32138 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481373 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7906 0.0137 0.0033 1.3123 1.3125 1.1948 0.0105 0.0010 0.0004 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: 1.6395 -0.6873 0.1049 -0.1942 0.0029 -1.1365 0.0007 -1.5204 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: 0.0333 0.2515 3.6858 0.2862 0.0109 0.4015 0.0026 0.4115 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67480 0.07815 -3.69275 7.36755 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481324 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7905 0.0137 0.0033 1.3121 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6396 -0.6875 0.1090 -0.1874 0.0029 -1.1381 0.0007 -1.5148 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: 0.0333 0.2498 3.6815 0.2833 0.0109 0.4015 0.0025 0.4116 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66229 0.05188 -3.65655 7.31885 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611668 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8957 0.0362 0.0092 1.3000 1.3000 1.3864 0.0073 0.0137 0.0183 0.0073 0.0073 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: 1.6319 -0.7970 0.1898 -0.1877 0.0083 -1.2496 0.0019 -1.9890 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: 0.0352 0.2840 3.7058 0.2999 0.0279 0.4390 0.0073 0.4045 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10220 8.35180 3.10153 -6.20372 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611689 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8957 0.0362 0.0092 1.3000 1.3000 1.3864 0.0073 0.0137 0.0183 0.0073 0.0073 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: 1.6319 -0.7970 0.1903 -0.1873 0.0083 -1.2497 0.0019 -1.9893 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: 0.0352 0.2836 3.7055 0.2998 0.0279 0.4391 0.0073 0.4045 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10257 8.35151 3.10183 -6.20440 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.049417 :SUM : SUM OF EIGENVALUES = -751.201802129 :XSUM : SUM OF EIGENVALUES = -751.682661853 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.342677917 Phidc= 94.0736142061 Eimp-TrlogGimp= -43.2196981474 Tr(Sigma*G)/2-Phidc= -50.7309362891 = 17.5635335845 sum_i Sigma_oo(i)*n(i)/2= 43.5827406877 *n/2= 44.2966510061 :EORB -29.8292429669 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 17.639127248 0.000000000 0.000000000 17.639127248 :1S 001: 1S -5586.623597378 Ry :2S 001: 2S -975.815420613 Ry :2PP001: 2P* -934.595840051 Ry :2P 001: 2P -814.951207646 Ry :3S 001: 3S -227.535164947 Ry :3PP001: 3P* -209.097470139 Ry :3P 001: 3P -182.898060604 Ry :3DD001: 3D* -152.169780440 Ry :3D 001: 3D -146.509074480 Ry :4S 001: 4S -47.830727188 Ry :4PP001: 4P* -40.054533788 Ry :4P 001: 4P -33.858059927 Ry :4DD001: 4D* -21.126539706 Ry :4D 001: 4D -19.976388485 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.484244894 0.000000000 0.000000000 -17.484244894 :1S 002: 1S -5586.623698989 Ry :2S 002: 2S -975.815528559 Ry :2PP002: 2P* -934.595946567 Ry :2P 002: 2P -814.951315079 Ry :3S 002: 3S -227.535276910 Ry :3PP002: 3P* -209.097582247 Ry :3P 002: 3P -182.898171911 Ry :3DD002: 3D* -152.169892626 Ry :3D 002: 3D -146.509186589 Ry :4S 002: 4S -47.830805119 Ry :4PP002: 4P* -40.054610966 Ry :4P 002: 4P -33.858131149 Ry :4DD002: 4D* -21.126609243 Ry :4D 002: 4D -19.976456170 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.172588436 0.000000000 0.000000000 -61.172588436 :1S 003: 1S -1169.797867515 Ry :2S 003: 2S -157.408586887 Ry :2PP003: 2P* -143.146827407 Ry :2P 003: 2P -138.118819425 Ry :3S 003: 3S -23.407604410 Ry :3PP003: 3P* -18.228826075 Ry :3P 003: 3P -17.458068687 Ry :3DD003: 3D* -8.371226076 Ry :3D 003: 3D -8.236734204 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 70.805736355 0.000000000 0.000000000 -70.805736355 :1S 004: 1S -1169.798069551 Ry :2S 004: 2S -157.408807273 Ry :2PP004: 2P* -143.147046091 Ry :2P 004: 2P -138.119038444 Ry :3S 004: 3S -23.407827745 Ry :3PP004: 3P* -18.229049636 Ry :3P 004: 3P -17.458292469 Ry :3DD004: 3D* -8.371451350 Ry :3D 004: 3D -8.236959563 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.193701829 0.000000000 0.000000000 -61.193701829 :1S 005: 1S -1169.797938169 Ry :2S 005: 2S -157.408654971 Ry :2PP005: 2P* -143.146895835 Ry :2P 005: 2P -138.118887794 Ry :3S 005: 3S -23.407670806 Ry :3PP005: 3P* -18.228892457 Ry :3P 005: 3P -17.458135005 Ry :3DD005: 3D* -8.371292220 Ry :3D 005: 3D -8.236800324 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 70.908521229 0.000000000 0.000000000 -70.908521229 :1S 006: 1S -1169.798233846 Ry :2S 006: 2S -157.408965544 Ry :2PP006: 2P* -143.147205186 Ry :2P 006: 2P -138.119197398 Ry :3S 006: 3S -23.407981450 Ry :3PP006: 3P* -18.229203304 Ry :3P 006: 3P -17.458445959 Ry :3DD006: 3D* -8.371604436 Ry :3D 006: 3D -8.237112578 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.259565513 0.000000000 0.000000000 -274.259565513 :1S 007: 1S -36.558609731 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.468078195 0.000000000 0.000000000 -273.468078195 :1S 008: 1S -36.558770627 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.231645144 0.000000000 0.000000000 -274.231645144 :1S 009: 1S -36.558652213 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.437400483 0.000000000 0.000000000 -273.437400483 :1S 010: 1S -36.558831439 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.724257579 153.951045331 -153.953056276 -1.176623658 :1S 011: 1S -36.613639756 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.730118169 153.957986750 -153.954159055 1.208132163 :1S 012: 1S -36.613660334 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.115223 0.000000 5496468.691595 5504170.806817 :RTO002: 2 7702.126524 0.000000 5496468.720815 5504170.847340 :RTO003: 3 163.908364 0.000000 72195.828027 72359.736391 :RTO004: 4 163.930625 0.000000 72195.827107 72359.757732 :RTO005: 5 163.908885 0.000000 72195.828178 72359.737063 :RTO006: 6 163.932364 0.000000 72195.827491 72359.759856 :RTO007: 7 15.099897 0.000000 304.081893 319.181789 :RTO008: 8 15.100844 0.000000 304.081763 319.182607 :RTO009: 9 15.099777 0.000000 304.081895 319.181672 :RTO010: 10 15.100937 0.000000 304.081785 319.182722 :RTO011: 11 14.906899 0.000000 304.063085 318.969984 :RTO012: 12 14.906820 0.000000 304.063112 318.969932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3502520 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2679785 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2679937 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041475 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038687 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042093 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038774 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4813712 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4812736 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4813726 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4813237 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116675 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116886 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.04677 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3460460 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2625236 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2625338 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041723 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040137 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041286 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038874 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816032 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815644 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816013 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815568 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114816 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0041258 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0041865 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000185 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000998 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000899 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000214 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0002584 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0003181 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0002438 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0002472 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001975 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002347 :DIS : CHARGE DISTANCE ( 0.0041865 for atom 2 spin 1) 0.0007481 :BIG check (qbig,qrms,qtot) 0.140D-02 0.112D-02 0.748D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.428302927252980E-008 56 :PLANE: INTERSTITIAL TOTAL 102.89789 DISTAN 0.650D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.191D-01 % :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.219D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Bounds 0.169D-01 0.200D+00 0.125D+01 0.169D-01 :DIRM : MEMORY 8/8 RESCALE 2.193 RED 1.830 PRED 0.115 NEXT 0.080 :INFO : DMIXM and Projections 0.169D-01 0.799D-01 :DIRP : |BROYD|= 0.390D-03 |PRATT|= 0.322D-03 ANGLE= 107.3 DEGREES :DIRB : |BROYD|= 0.779D-03 |PRATT|= 0.878D-03 ANGLE= 100.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3458814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2625249 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2625359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041767 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039775 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041572 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038880 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816039 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815547 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815974 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815565 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114908 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114876 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.58754709 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.791 0.000 0.000 -4.791 partial forces :FOR002: 2.ATOM 4.781 0.000 0.000 4.781 partial forces :FOR003: 3.ATOM 4.740 0.000 0.000 -4.740 partial forces :FOR004: 4.ATOM 4.936 0.000 0.000 -4.936 partial forces :FOR005: 5.ATOM 4.727 0.000 0.000 -4.727 partial forces :FOR006: 6.ATOM 4.906 0.000 0.000 -4.906 partial forces :FOR007: 7.ATOM 90.321 0.000 0.000 90.321 partial forces :FOR008: 8.ATOM 89.506 0.000 0.000 89.506 partial forces :FOR009: 9.ATOM 90.329 0.000 0.000 90.329 partial forces :FOR010: 10.ATOM 89.515 0.000 0.000 89.515 partial forces :FOR011: 11.ATOM 78.982 -55.846 55.850 0.435 partial forces :FOR012: 12.ATOM 78.986 -55.853 55.848 -0.443 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.791 partial forces :FCA002: 2.ATOM 0.000 0.000 4.781 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.740 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.936 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.727 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.906 partial forces :FCA007: 7.ATOM 0.000 0.000 90.321 partial forces :FCA008: 8.ATOM 0.000 0.000 89.506 partial forces :FCA009: 9.ATOM 0.000 0.000 90.329 partial forces :FCA010: 10.ATOM 0.000 0.000 89.515 partial forces :FCA011: 11.ATOM -55.846 55.850 0.435 partial forces :FCA012: 12.ATOM -55.853 55.848 -0.443 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.790570293 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.780908768 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.740357169 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.936017444 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.726864209 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.905587797 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.321138246 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.505738815 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.329225564 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.514728570 partial forces :FGL011: 11.ATOM -55.846141644 55.850007149 0.434570711 partial forces :FGL012: 12.ATOM -55.853370316 55.847582930 -0.443169105 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84061E-01 :EFG001: EFG = -0.57146 *10**21 V / m**2 V20 TOT/SRF= -0.49490 -0.09875 V22 TOT/SRF= 0.00343 0.00002 V22M TOT/SRF= -0.00282 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28916 -0.00282 0.00000 0.29017 0.00000 0.00000 -0.00282 0.28231 0.00000 0.00000 0.28129 0.00000 0.00000 0.00000 -0.57146 0.00000 0.00000 -0.57146 MAIN DIRECTIONS OF THE EFG 1.0000 0.3591 0.0000 -0.3591 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 19.8 :ETA001: ASYMM. ETA = 0.01554 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84058E-01 :EFG002: EFG = -0.57033 *10**21 V / m**2 V20 TOT/SRF= -0.49392 -0.09875 V22 TOT/SRF= 0.00492 0.00003 V22M TOT/SRF= 0.00167 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.29009 0.00167 0.00000 0.29036 0.00000 0.00000 0.00167 0.28025 0.00000 0.00000 0.27997 0.00000 0.00000 0.00000 -0.57033 0.00000 0.00000 -0.57033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1651 0.0000 0.1651 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 9.4 :ETA002: ASYMM. ETA = 0.01822 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25191E+00 :EFG003: EFG = 6.42183 *10**21 V / m**2 V20 TOT/SRF= -5.39564 -0.03090 V22 TOT/SRF= -0.00959 -0.00007 V22M TOT/SRF= -3.30664 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10558 -3.30664 0.00000 -0.19148 0.00000 0.00000 -3.30664 3.12477 0.00000 0.00000 6.42183 0.00000 0.00000 0.00000 -6.23035 0.00000 0.00000 -6.23035 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9971 0.0000 0.9971 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94037 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25163E+00 :EFG004: EFG = 6.38218 *10**21 V / m**2 V20 TOT/SRF= -5.37621 -0.03092 V22 TOT/SRF= 0.00484 0.00007 V22M TOT/SRF= -3.27822 -0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10880 -3.27822 0.00000 6.38218 0.00000 0.00000 -3.27822 3.09911 0.00000 0.00000 -0.17427 0.00000 0.00000 0.00000 -6.20791 0.00000 0.00000 -6.20791 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 = 0.94539 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25192E+00 :EFG005: EFG = 6.42231 *10**21 V / m**2 V20 TOT/SRF= -5.39677 -0.03091 V22 TOT/SRF= -0.00822 -0.00007 V22M TOT/SRF= 3.30647 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10761 3.30647 0.00000 -0.19065 0.00000 0.00000 3.30647 3.12405 0.00000 0.00000 6.42231 0.00000 0.00000 0.00000 -6.23165 0.00000 0.00000 -6.23165 MAIN DIRECTIONS OF THE EFG 1.0000 0.9975 0.0000 -0.9975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94063 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25161E+00 :EFG006: EFG = 6.38157 *10**21 V / m**2 V20 TOT/SRF= -5.37689 -0.03092 V22 TOT/SRF= 0.00688 0.00008 V22M TOT/SRF= 3.27721 0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11123 3.27721 0.00000 6.38157 0.00000 0.00000 3.27721 3.09747 0.00000 0.00000 -0.17287 0.00000 0.00000 0.00000 -6.20870 0.00000 0.00000 -6.20870 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9979 0.0000 0.9979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94582 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69544E+00 :EFG007: EFG = 8.06044 *10**21 V / m**2 V20 TOT/SRF= 6.98054 0.56492 V22 TOT/SRF= 0.00829 -0.00003 V22M TOT/SRF= -0.04994 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02193 -0.04994 0.00000 -3.97960 0.00000 0.00000 -0.04994 -4.03851 0.00000 0.00000 -4.08084 0.00000 0.00000 0.00000 8.06044 0.00000 0.00000 8.06044 MAIN DIRECTIONS OF THE EFG 1.0000 0.8477 0.0000 -0.8477 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.3 :ETA007: ASYMM. ETA = 0.01256 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69522E+00 :EFG008: EFG = 8.01163 *10**21 V / m**2 V20 TOT/SRF= 6.93827 0.56449 V22 TOT/SRF= -0.00368 0.00008 V22M TOT/SRF= -0.07897 -0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00949 -0.07897 0.00000 -4.08487 0.00000 0.00000 -0.07897 -4.00214 0.00000 0.00000 -3.92676 0.00000 0.00000 0.00000 8.01163 0.00000 0.00000 8.01163 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9545 0.0000 0.9545 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.7 :ETA008: ASYMM. ETA = 0.01974 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69544E+00 :EFG009: EFG = 8.05841 *10**21 V / m**2 V20 TOT/SRF= 6.97879 0.56489 V22 TOT/SRF= 0.00813 -0.00003 V22M TOT/SRF= 0.07922 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02107 0.07922 0.00000 -3.94957 0.00000 0.00000 0.07922 -4.03734 0.00000 0.00000 -4.10884 0.00000 0.00000 0.00000 8.05841 0.00000 0.00000 8.05841 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9026 0.0000 0.9026 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.1 :ETA009: ASYMM. ETA = 0.01976 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69523E+00 :EFG010: EFG = 8.00953 *10**21 V / m**2 V20 TOT/SRF= 6.93645 0.56448 V22 TOT/SRF= -0.00229 0.00011 V22M TOT/SRF= 0.05188 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00706 0.05188 0.00000 -4.05669 0.00000 0.00000 0.05188 -4.00247 0.00000 0.00000 -3.95283 0.00000 0.00000 0.00000 8.00953 0.00000 0.00000 8.00953 MAIN DIRECTIONS OF THE EFG 1.0000 0.9568 0.0000 -0.9568 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.7 :ETA010: ASYMM. ETA = 0.01297 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54902E+00 :EFG011: EFG = 12.85325 *10**21 V / m**2 V20 TOT/SRF= -5.99328 -0.55165 V22 TOT/SRF= 0.00033 -0.00000 V22M TOT/SRF= 9.39294 0.95610 V21 TOT/SRF= 0.05710 0.00068 V21M TOT/SRF= -0.11561 -0.00156 3.46055 9.39294 0.05710 12.85325 0.00000 0.00000 9.39294 3.45989 -0.11561 0.00000 -6.93540 0.00000 0.05710 -0.11561 -6.92044 0.00000 0.00000 -5.91784 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0846 1.0000 1.0000 0.0876 -0.9995 -0.0030 1.0000 0.1722 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07917 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54901E+00 :EFG012: EFG = 12.85335 *10**21 V / m**2 V20 TOT/SRF= -5.99397 -0.55166 V22 TOT/SRF= 0.00035 -0.00000 V22M TOT/SRF= 9.39266 0.95609 V21 TOT/SRF= -0.05904 -0.00070 V21M TOT/SRF= 0.11317 0.00154 3.46097 9.39266 -0.05904 12.85335 0.00000 0.00000 9.39266 3.46027 0.11317 0.00000 -5.91727 0.00000 -0.05904 0.11317 -6.92124 0.00000 0.00000 -6.93608 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0844 1.0000 -0.9995 -0.0871 0.0027 -0.1715 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07926 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 22.842998514 0.000000000 0.000000000 -22.842998514 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 21.471521932 0.000000000 0.000000000 21.471521932 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.743720368 0.000000000 0.000000000 56.743720368 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.216637850 0.000000000 0.000000000 66.216637850 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.442809389 0.000000000 0.000000000 56.442809389 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.040442806 0.000000000 0.000000000 66.040442806 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.505681338 0.000000000 0.000000000 364.505681338 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.883749634 0.000000000 0.000000000 362.883749634 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.548477289 0.000000000 0.000000000 364.548477289 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.924276998 0.000000000 0.000000000 362.924276998 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.661129242 -209.766141880 209.769013384 1.718239753 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.676270050 -209.782077784 209.775197209 -1.629628121 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230768E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230768E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230781E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230781E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505718E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505718E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502396E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502396E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505657E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505657E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502368E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502368E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466584E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7466584E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490576E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7490576E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467192E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7467192E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491619E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7491619E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347291E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347291E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347279E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347279E-02 :DEN : DENSITY INTEGRAL = -154649.61364924 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65277 0.65277 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05621 -1.05619 :VZERO:v0,v0c,v0x 0.18810 0.65277 -0.46467 v5,v5c,v5x 0.18810 0.65277 -0.46467 :VZERY:v0,v0c,v0x -1.99236 -1.05621 -0.93615 v5,v5c,v5x -1.99235 -1.05619 -0.93615 :VZERX:v0,v0c,v0x -0.09590 0.50963 -0.60553 v5,v5c,v5x -0.09590 0.50963 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3086 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 158 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 146 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6558 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 144 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 178 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 200 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 206 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 206 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 200 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2723367 -6.2723349 -6.2723333 -6.2723331 -6.2720268 :EIG00006: -6.2720267 -6.2720260 -6.2720260 -3.6591835 -3.6591790 :EIG00011: -3.6591767 -3.6591744 -3.6591694 -3.6591685 -3.6591590 :EIG00016: -3.6591470 -3.6591127 -3.6591051 -3.6590958 -3.6590937 :EIG00021: -3.6590890 -3.6590838 -3.6590773 -3.6590750 -3.6574559 :EIG00026: -3.6574125 -3.6574025 -3.6573797 -3.6573532 -3.6573531 :EIG00031: -3.6573491 -3.6573275 -3.6514322 -3.6514320 -3.6514144 :EIG00036: -3.6514067 -3.6513693 -3.6513626 -3.6513459 -3.6513420 :EIG00041: -3.6505189 -3.6505098 -3.6504981 -3.6504977 -3.6504922 :EIG00046: -3.6504891 -3.6504875 -3.6504783 -3.6504617 -3.6504455 :EIG00051: -3.6504361 -3.6504344 -3.6504277 -3.6504252 -3.6504221 :EIG00056: -3.6504180 -3.6412719 -3.6412678 -3.6412633 -3.6412592 :EIG00061: -3.6412141 -3.6412119 -3.6412087 -3.6412009 -3.1014144 :EIG00066: -3.1014088 -3.1013879 -3.1013851 -3.1013752 -3.1013699 :EIG00071: -3.1013687 -3.1013663 -3.0999761 -3.0999671 -3.0999523 :EIG00076: -3.0999508 -3.0999497 -3.0999430 -3.0999319 -3.0999183 :EIG00081: -3.0899665 -3.0899473 -3.0899429 -3.0899399 -3.0898796 :EIG00086: -3.0898796 -3.0898661 -3.0898661 -1.9094529 -1.9091506 :EIG00091: -1.9086416 -1.9081773 -1.9052958 -1.9048433 -1.9044336 :EIG00096: -1.9043499 -1.9042746 -1.9042584 -1.9041508 -1.9039265 :EIG00101: -1.9031696 -1.9031668 -1.9031638 -1.9031628 -0.8799039 :EIG00106: -0.8790568 -0.8778749 -0.8770540 -0.8159499 -0.8159481 :EIG00111: -0.8158602 -0.8158572 -0.7858454 -0.7858131 -0.7857882 :EIG00116: -0.7857023 -0.7846797 -0.7846637 -0.7845766 -0.7845731 :EIG00121: -0.7255018 -0.7239829 -0.7192620 -0.7192501 -0.7191100 :EIG00126: -0.7178365 -0.7178356 -0.7108947 -0.7015716 -0.6987194 :EIG00131: -0.6987180 -0.6971883 -0.6971874 -0.6971677 -0.6955214 :EIG00136: -0.6949553 -0.6135195 -0.6135182 -0.6107644 -0.6107508 :EIG00141: -0.6058990 -0.6058743 -0.6002801 -0.6002703 -0.5956152 :EIG00146: -0.5955997 -0.5936614 -0.5936162 -0.5914497 -0.5914303 :EIG00151: -0.5899760 -0.5899178 -0.5873244 -0.5873192 -0.5852130 :EIG00156: -0.5850981 -0.5817257 -0.5813366 -0.5810354 -0.5790905 :EIG00161: -0.5756194 -0.5741033 -0.5716624 -0.5707514 -0.5706923 :EIG00166: -0.5703667 -0.5698430 -0.5688116 -0.5686902 -0.5680464 :EIG00171: -0.5678035 -0.5655337 -0.5649363 -0.5635392 -0.5634503 :EIG00176: -0.5622002 -0.5620614 -0.5617814 -0.5617535 -0.5610526 :EIG00181: -0.5489240 -0.5435571 -0.5433280 -0.5420790 -0.0299291 :EIG00186: -0.0299237 -0.0299028 -0.0299004 -0.0247677 -0.0247649 :EIG00191: -0.0247409 -0.0247273 0.0718628 0.0718645 0.0733815 :EIG00196: 0.0733958 0.1553879 0.1554006 0.1564007 0.1564486 :EIG00201: 0.1583833 0.1584233 0.1594093 0.1594170 0.1845077 :EIG00206: 0.1847412 0.1866817 0.1890168 0.1927173 0.1927186 :EIG00211: 0.1962285 0.1962293 0.2040532 0.2042693 0.2049067 :EIG00216: 0.2056464 0.2083038 0.2086607 0.2092347 0.2096726 :EIG00221: 0.2447781 0.2538381 0.2640829 0.2683516 0.2892929 :EIG00226: 0.2894544 0.2897926 0.2899644 0.2905210 0.2908898 :EIG00231: 0.2915299 0.2929742 0.3313813 0.3318948 0.3356438 :EIG00236: 0.3372457 0.3496991 0.3503934 0.3514313 0.3523230 :EIG00241: 0.3586940 0.3587236 0.3616485 0.3617940 0.3618027 :EIG00246: 0.3631253 0.3638099 0.3645091 0.3654394 0.3666020 :EIG00251: 0.3752910 0.3823562 0.3827388 0.3829258 0.3838265 :EIG00256: 0.3842993 0.3904477 0.3944136 0.3957129 0.3965785 :EIG00261: 0.3982983 0.3991477 0.4003349 0.4010868 0.4019031 :EIG00266: 0.4033389 0.4136346 0.4166205 0.4171208 0.4195721 :EIG00271: 0.4216616 0.4220062 0.4229981 0.4232484 0.4258825 :EIG00276: 0.4259482 0.4260110 0.4262519 0.4300189 0.4307089 :EIG00281: 0.4375796 0.4376200 0.4448312 0.4448515 0.5122697 :EIG00286: 0.5123453 0.5194165 0.5195742 0.5288086 0.5291012 :EIG00291: 0.5344987 0.5347471 0.5451511 0.5451538 0.5456671 :EIG00296: 0.5456980 0.6129458 0.6130067 0.6131765 0.6138813 :EIG00301: 0.6151226 0.6160135 0.6162852 0.6165218 0.6868042 :EIG00306: 0.6868121 0.6877148 0.6877408 0.7260649 0.7312897 :EIG00311: 0.7341465 0.7342927 0.7960887 0.8047736 0.8081016 :EIG00316: 0.8182292 0.8195595 0.8290615 0.8373220 0.8377355 :EIG00321: 0.8397239 0.8400178 0.8428682 0.8564090 0.8762693 :EIG00326: 0.8763070 0.8928279 0.8929005 0.9195259 0.9196332 :EIG00331: 0.9197185 0.9364534 0.9431646 0.9437341 0.9458573 :EIG00336: 0.9563741 0.9648511 0.9690976 0.9873492 0.9996973 :EIG00341: 0.9997763 0.9998471 1.0000941 1.0022077 1.0113735 :EIG00346: 1.0241437 1.0255991 1.0258192 1.0266826 1.0275934 :EIG00351: 1.0387344 1.0412480 1.0425097 1.0442324 1.0494925 :EIG00356: 1.0528763 1.0537416 1.0539970 1.0556792 1.0571127 :EIG00361: 1.0573203 1.0573624 1.0574313 1.0586758 1.0639127 :EIG00366: 1.0724663 1.0780728 1.0804057 1.0915047 1.0915950 :EIG00371: 1.1145568 1.1150540 1.1248669 1.1338680 1.1438430 :EIG00376: 1.1499066 1.1626318 1.1635849 1.1811926 1.1841846 :EIG00381: 1.1860615 1.1860712 1.1888663 1.1908732 1.1958811 :EIG00386: 1.1961016 1.2008572 1.2015086 1.2041279 1.2095346 :EIG00391: 1.2105432 1.2122743 1.2133108 1.2178642 1.2199509 :EIG00396: 1.2202392 1.2284419 1.2287030 1.2287805 1.2334075 :EIG00401: 1.2336297 1.2342269 1.2363802 1.2369535 1.2402157 :EIG00406: 1.2481985 1.2504622 1.2534498 1.2843126 1.2844576 :EIG00411: 1.3132985 1.3198479 1.3202614 1.3251683 1.3279329 :EIG00416: 1.3280930 1.3315911 1.3369332 1.3646184 1.3670507 :EIG00421: 1.3710498 1.3760517 1.3788049 1.3792616 1.3793523 :EIG00426: 1.4055948 1.4064857 1.4292810 1.4650671 1.4653124 :EIG00431: 1.4765117 1.4767654 1.4773107 1.4774077 1.4884171 :EIG00436: 1.4894438 1.4985784 1.5119724 1.5141969 1.5230213 :EIG00441: 1.5233530 1.5310778 1.5417982 1.5422794 1.5438444 :EIG00446: 1.5458321 1.5466785 1.5628198 1.5775815 1.5835095 :EIG00451: 1.5911745 1.5942432 1.6023197 1.6027575 1.6041368 :EIG00456: 1.6045744 1.6086645 1.6144853 1.6148334 1.6181703 :EIG00461: 1.6230729 1.6244588 1.6256796 1.6257862 1.6406922 :EIG00466: 1.6431012 1.6598857 1.6638283 1.6741097 1.6862212 :EIG00471: 1.6960267 1.6984023 1.7068009 1.7163173 1.7210010 :EIG00476: 1.7215807 1.7223511 1.7298241 1.7306687 1.7512976 :EIG00481: 1.7597979 1.7642930 1.7700419 1.8000716 1.8145310 :EIG00486: 1.8177698 1.8356509 1.8357423 1.8420212 1.8422395 :EIG00491: 1.8622750 1.8624647 1.8734228 1.8755075 1.8895788 :EIG00496: 1.9007610 1.9008041 1.9106222 1.9152785 1.9204343 :EIG00501: 1.9365864 1.9471923 1.9521743 1.9554573 1.9579503 :EIG00506: 1.9602888 1.9622777 1.9670239 1.9751648 1.9768701 :EIG00511: 1.9769693 2.0042405 2.0173810 2.0231582 2.0246584 :EIG00516: 2.0284376 2.0358737 2.0368428 2.0369352 2.0473860 :EIG00521: 2.0562694 2.0567761 2.0573276 2.0644106 2.0669682 :EIG00526: 2.0696579 2.0722538 2.0724943 2.0787167 2.0805389 :EIG00531: 2.0815241 2.0828823 2.0861061 2.0863593 2.0874111 :EIG00536: 2.0898981 2.0968801 2.0970774 2.1091105 2.1144372 :EIG00541: 2.1200068 2.1288537 2.1349822 2.1373824 2.1386945 :EIG00546: 2.1392987 2.1412210 2.1451246 2.1463487 2.1516229 :EIG00551: 2.1529004 2.1536404 2.1567138 2.1594071 2.1616717 :EIG00556: 2.1621016 2.1634908 2.1689264 2.1693479 2.1698463 :EIG00561: 2.1715665 2.1746454 2.1816303 2.1833786 2.1934846 :EIG00566: 2.1984038 2.1984466 2.2169547 2.2197744 2.2215033 :EIG00571: 2.2308875 2.2412725 2.2482979 2.2494175 2.2892372 :EIG00576: 2.2934005 2.2986090 2.3011470 2.3028521 2.3079220 :EIG00581: 2.3123510 2.3141697 2.3165143 2.3199083 2.3238642 :EIG00586: 2.3263682 2.3443442 2.3469039 2.3550087 2.3583293 :EIG00591: 2.3590593 2.3599393 2.3633067 2.3635305 2.3643325 :EIG00596: 2.3726162 2.3759842 2.3764029 2.3798336 2.3881494 :EIG00601: 2.3907027 2.3953309 2.4037061 2.4049775 2.4084924 :EIG00606: 2.4089714 2.4094963 2.4109421 2.4114895 2.4195052 :EIG00611: 2.4262054 2.4264926 2.4359845 2.4364989 2.4398621 :EIG00616: 2.4401231 2.4420563 2.4424528 2.4484135 2.4507715 :EIG00621: 2.4528693 2.4571123 2.4607152 2.4618301 2.4647786 :EIG00626: 2.4662119 2.4693348 2.4700264 2.4863611 2.4915626 :EIG00631: 2.4936520 2.4950490 2.4980361 2.5009719 2.5184100 :EIG00636: 2.5229288 2.5264645 2.5272475 2.5304641 2.5336207 :EIG00641: 2.5360190 2.5430101 2.5447539 2.5454735 2.5499267 :EIG00646: 2.5526404 2.5588372 2.5594859 2.5612969 2.5631187 :EIG00651: 2.5679222 2.5697054 2.5802298 2.5836254 2.5864064 :EIG00656: 2.5910181 2.6052181 2.6056024 2.6061597 2.6141164 :EIG00661: 2.6186037 2.6249526 2.6378003 2.6386495 2.6473788 :EIG00666: 2.6544354 2.6556957 2.6564720 2.6586280 2.6628221 :EIG00671: 2.6746052 2.6751727 2.6752303 2.6824953 2.6853928 :EIG00676: 2.6869985 2.6875785 2.6889637 2.7176660 2.7228865 :EIG00681: 2.7252648 2.7257460 2.7315682 2.7344953 2.7356340 :EIG00686: 2.7509969 2.7553540 2.7572176 2.7595407 2.7627420 :EIG00691: 2.7661932 2.7663026 2.7665460 2.7671538 2.7686871 :EIG00696: 2.7721707 2.7774361 2.7777856 2.7914338 2.7950798 :EIG00701: 2.7968018 2.8019910 2.8071682 2.8104102 2.8157530 :EIG00706: 2.8168139 2.8196142 2.8301480 2.8309265 2.8313232 :EIG00711: 2.8339580 2.8374083 2.8401830 2.8419868 2.8434782 :EIG00716: 2.8442218 2.8481880 2.8489099 2.8502971 2.8575108 :EIG00721: 2.8603934 2.8617963 2.8703902 2.8789230 2.8874857 :EIG00726: 2.8953474 2.8986187 2.8998568 2.9091410 2.9095995 :EIG00731: 2.9170003 2.9173263 2.9177932 2.9202445 2.9244784 :EIG00736: 2.9247325 2.9279090 2.9350280 2.9439059 2.9506705 :EIG00741: 2.9519829 2.9531719 2.9534982 2.9593041 2.9643329 :EIG00746: 2.9724700 2.9772600 2.9793480 2.9902813 2.9951468 :EIG00751: 3.0067645 3.0223490 3.0272047 3.0284863 3.0306889 :EIG00756: 3.0342741 3.0356055 3.0375135 3.0450970 3.0481635 :EIG00761: 3.0499815 3.0524437 3.0558303 3.0582959 3.0626475 :EIG00766: 3.0711279 3.0720812 3.0816001 3.0826285 3.0856311 :EIG00771: 3.0921713 3.0940167 3.0980766 3.1059699 3.1083078 :EIG00776: 3.1160270 3.1169552 3.1184970 3.1225316 3.1242157 :EIG00781: 3.1252603 3.1321271 3.1329198 3.1413704 3.1447716 :EIG00786: 3.1476760 3.1493894 3.1504131 3.1568423 3.1628290 :EIG00791: 3.1639988 3.1666547 3.1677704 3.1717096 3.1723028 :EIG00796: 3.1738727 3.1760663 3.1824827 3.1855843 3.1867979 :EIG00801: 3.1894977 3.1939813 3.1950992 3.2038521 3.2055371 :EIG00806: 3.2056389 3.2193565 3.2239226 3.2262875 3.2288258 :EIG00811: 3.2307713 3.2376441 3.2434078 3.2443463 3.2456000 :EIG00816: 3.2516510 3.2528693 3.2571557 3.2588986 3.2761241 :EIG00821: 3.2782973 3.2839878 3.2912995 3.2951115 3.2982871 :EIG00826: 3.3054167 3.3128735 3.3171125 3.3300376 3.3569267 :EIG00831: 3.3658798 3.3716543 3.3738790 3.3787622 3.3799045 :EIG00836: 3.3841143 3.3875378 3.3878823 3.3882394 3.3974406 :EIG00841: 3.4016013 3.4025170 3.4110520 3.4123750 3.4145807 :EIG00846: 3.4206380 3.4317926 3.4337290 3.4355405 3.4355598 :EIG00851: 3.4454622 3.4479082 3.4494567 3.4506877 3.4563136 :EIG00856: 3.4586714 3.4588150 3.4643772 3.4668041 3.4694395 :EIG00861: 3.4719353 3.4769506 3.4807085 3.4890214 3.4955912 :EIG00866: 3.4977219 3.5012476 3.5021829 3.5031543 3.5068884 :EIG00871: 3.5083632 3.5083714 3.5135932 3.5155560 3.5207055 :EIG00876: 3.5229738 3.5234601 3.5241563 3.5260905 3.5408197 :EIG00881: 3.5473334 3.5498318 3.5523329 3.5584483 3.5587825 :EIG00886: 3.5622764 3.5663726 3.5678077 3.5759959 3.5764837 :EIG00891: 3.5782987 3.5816120 3.5865052 3.5929489 3.5934293 :EIG00896: 3.6017921 3.6024580 3.6033540 3.6070031 3.6099879 :EIG00901: 3.6100546 3.6132391 3.6136698 3.6140256 3.6205114 :EIG00906: 3.6214362 3.6247330 3.6251339 3.6270102 3.6313846 :EIG00911: 3.6350430 3.6395508 3.6439503 3.6474305 3.6511849 :EIG00916: 3.6532521 3.6590444 3.6626102 3.6688570 3.6695440 :EIG00921: 3.6907399 3.6937177 3.6986237 3.7055064 3.7087723 :EIG00926: 3.7105982 3.7130725 3.7140030 3.7168948 3.7176714 :EIG00931: 3.7235081 3.7266467 3.7326647 3.7343087 3.7433131 :EIG00936: 3.7514439 3.7517861 3.7543345 3.7611324 3.7612059 :EIG00941: 3.7632768 3.7660971 3.7670863 3.7698434 3.7760242 :EIG00946: 3.7779320 3.7797182 3.7809314 3.7884393 3.7905614 :EIG00951: 3.7970507 3.7980980 3.8015930 3.8043281 3.8064152 :EIG00956: 3.8065266 3.8073135 3.8199865 3.8203284 3.8205174 :EIG00961: 3.8232258 3.8238329 3.8278175 3.8304091 3.8415579 :EIG00966: 3.8420970 3.8433656 3.8484010 3.8505914 3.8543224 :EIG00971: 3.8559572 3.8575172 3.8624313 3.8631486 3.8694698 :EIG00976: 3.8706939 3.8737592 3.8741059 3.8784457 3.8798208 :EIG00981: 3.8839877 3.8863441 3.8897797 3.8927662 3.8932311 :EIG00986: 3.8976766 3.9059349 3.9119369 3.9137100 3.9157637 :EIG00991: 3.9162364 3.9173600 3.9199959 3.9209802 3.9232367 :EIG00996: 3.9233325 3.9346473 3.9364708 3.9400261 3.9400392 :EIG01001: 3.9401567 3.9473188 3.9501537 3.9544434 3.9572447 :EIG01006: 3.9640831 3.9665700 3.9674978 3.9732272 3.9742455 :EIG01011: 3.9765052 3.9785520 3.9811150 3.9815295 3.9824603 :EIG01016: 3.9924821 3.9943948 3.9982621 3.9992298 4.0174730 :EIG01021: 4.0187027 4.0192134 4.0219587 4.0236082 4.0264781 :EIG01026: 4.0292918 4.0339734 4.0363169 4.0458455 4.0500756 :EIG01031: 4.0511513 4.0521327 4.0579284 4.0624332 4.0631529 :EIG01036: 4.0675154 4.0743467 4.0748566 4.0821673 4.0843851 :EIG01041: 4.0863905 4.0875333 4.0878664 4.0911808 4.0946190 :EIG01046: 4.1040522 4.1075311 4.1097434 4.1106111 4.1106393 :EIG01051: 4.1177711 4.1254432 4.1288167 4.1345931 4.1443039 :EIG01056: 4.1462055 4.1493672 4.1547820 4.1594016 4.1656111 :EIG01061: 4.1704544 4.1746659 4.1802838 4.1820899 4.1839794 :EIG01066: 4.1900080 4.1920470 4.1954222 4.1978389 4.1985977 :EIG01071: 4.2051328 4.2095353 4.2141849 4.2159761 4.2200814 :EIG01076: 4.2207198 4.2212536 4.2379938 4.2496347 4.2499668 :EIG01081: 4.2590156 4.2646734 4.2660402 4.2702588 4.2728564 :EIG01086: 4.2765124 4.2771009 4.2808920 4.2855011 4.2885110 :EIG01091: 4.2905991 4.2944878 4.2982143 4.2985028 4.3020978 :EIG01096: 4.3033789 4.3051558 4.3201925 4.3251496 4.3302341 :EIG01101: 4.3304060 4.3354294 4.3404708 4.3425114 4.3453907 :EIG01106: 4.3460027 4.3521709 4.3626974 4.3663732 4.3667624 :EIG01111: 4.3680981 4.3718841 4.3758077 4.3812090 4.3829628 :EIG01116: 4.3896567 4.3974194 4.3974367 4.4002614 4.4018832 :EIG01121: 4.4040579 4.4056868 4.4085301 4.4160359 4.4207050 :EIG01126: 4.4253337 4.4270105 4.4276230 4.4287448 4.4302234 :EIG01131: 4.4345300 4.4352463 4.4412844 4.4435459 4.4450910 :EIG01136: 4.4506047 4.4509788 4.4510168 4.4530754 4.4609635 :EIG01141: 4.4631019 4.4647640 4.4654195 4.4668485 4.4714093 :EIG01146: 4.4723446 4.4741366 4.4795268 4.4885534 4.4929702 :EIG01151: 4.4948121 4.4960229 4.5011806 4.5018243 4.5058196 :EIG01156: 4.5063324 4.5149958 4.5162862 4.5195899 4.5213514 :EIG01161: 4.5225231 4.5389755 4.5394229 4.5408399 4.5444990 :EIG01166: 4.5479266 4.5531450 4.5583759 4.5598311 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.265544 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9824 5.057514.0457 1.0352 1.0352 1.0326 0.6821 1.2641 0.7048 1.2888 1.2890 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 -6.1660 5.8366 -3.0931 0.4052 -0.2197 14.0008 -3.6508 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: 0.1452 0.2098 0.1457 0.2400 4.6523 0.4411 0.0448 0.2755 QXX QXY QYY QZZ UP TO R :VZZ001: -0.03115 -0.00276 -0.03911 0.07026 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.265550 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.057514.0457 1.0352 1.0352 1.0326 0.6821 1.2641 0.7048 1.2889 1.2890 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 -6.1662 5.8366 -3.0931 0.4057 -0.2194 14.0008 -3.6509 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: 0.1452 0.2098 0.1457 0.2400 4.6518 0.4411 0.0448 0.2751 QXX QXY QYY QZZ UP TO R :VZZ002: -0.03113 0.00153 -0.04108 0.07222 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504300 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9131 -1.9001 5.2123 -0.5882 0.0104 -0.4106 0.0016 -0.5207 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: 0.0328 0.3226 0.1685 0.3235 0.1504 0.3084 0.0124 0.3074 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09701 -3.28439 3.11583 -6.21284 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504098 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9131 -1.9004 5.2126 -0.5885 0.0107 -0.3993 0.0016 -0.5206 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: 0.0330 0.3222 0.1683 0.3231 0.1496 0.3070 0.0124 0.3071 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09765 -3.25718 3.08854 -6.18619 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504402 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9131 -1.9001 5.2124 -0.5882 0.0103 -0.4113 0.0016 -0.5204 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 0.3224 0.1685 0.3233 0.1504 0.3085 0.0124 0.3074 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09866 3.28409 3.11450 -6.21315 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504114 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9131 -1.9004 5.2126 -0.5885 0.0107 -0.3989 0.0016 -0.5211 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: 0.0330 0.3221 0.1683 0.3234 0.1496 0.3070 0.0124 0.3069 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09949 3.25618 3.08676 -6.18625 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481351 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7906 0.0137 0.0033 1.3123 1.3125 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1068 -0.1915 0.0028 -1.1468 0.0007 -1.5401 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: 0.0329 0.2423 3.6839 0.2889 0.0109 0.4052 0.0026 0.4172 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67544 -0.04992 -3.69358 7.36903 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481320 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7905 0.0137 0.0033 1.3121 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6399 -0.6874 0.1081 -0.1895 0.0028 -1.1479 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: 0.0329 0.2378 3.6824 0.2854 0.0109 0.4048 0.0026 0.4169 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66449 -0.07795 -3.65591 7.32040 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481353 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7906 0.0137 0.0033 1.3123 1.3125 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1070 -0.1911 0.0028 -1.1459 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 :EPH009: 0.0329 0.2422 3.6836 0.2889 0.0109 0.4050 0.0026 0.4170 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67541 0.07813 -3.69326 7.36867 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481292 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7905 0.0137 0.0033 1.3121 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6399 -0.6874 0.1081 -0.1894 0.0028 -1.1488 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 :EPH010: 0.0329 0.2384 3.6823 0.2856 0.0109 0.4050 0.0026 0.4170 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66273 0.05188 -3.65707 7.31980 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611693 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.3000 1.3000 1.3865 0.0073 0.0137 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2083 -0.1729 0.0080 -1.3049 0.0019 -2.0532 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: 0.0350 0.2671 3.6875 0.2941 0.0282 0.4440 0.0074 0.4066 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10370 8.35205 3.10303 -6.20672 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611714 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6672 3.8958 0.0362 0.0092 1.3000 1.3000 1.3865 0.0073 0.0137 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2091 -0.1723 0.0080 -1.3047 0.0019 -2.0535 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: 0.0350 0.2668 3.6867 0.2940 0.0282 0.4440 0.0074 0.4067 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10396 8.35163 3.10322 -6.20718 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.024011 :SUM : SUM OF EIGENVALUES = -751.211108812 :XSUM : SUM OF EIGENVALUES = -751.720485826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3387806594 Phidc= 94.0462074214 Eimp-TrlogGimp= -43.149069179 Tr(Sigma*G)/2-Phidc= -50.707426762 = 17.5628314992 sum_i Sigma_oo(i)*n(i)/2= 43.5785361022 *n/2= 44.2819757125 :EORB -29.8154196187 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 17.870344856 0.000000000 0.000000000 17.870344856 :1S 001: 1S -5586.623596528 Ry :2S 001: 2S -975.815420438 Ry :2PP001: 2P* -934.595839719 Ry :2P 001: 2P -814.951207414 Ry :3S 001: 3S -227.535165548 Ry :3PP001: 3P* -209.097470709 Ry :3P 001: 3P -182.898061184 Ry :3DD001: 3D* -152.169780978 Ry :3D 001: 3D -146.509075032 Ry :4S 001: 4S -47.830726512 Ry :4PP001: 4P* -40.054533078 Ry :4P 001: 4P -33.858058966 Ry :4DD001: 4D* -21.126538684 Ry :4D 001: 4D -19.976387389 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.988972029 0.000000000 0.000000000 -16.988972029 :1S 002: 1S -5586.623672450 Ry :2S 002: 2S -975.815502406 Ry :2PP002: 2P* -934.595920300 Ry :2P 002: 2P -814.951288885 Ry :3S 002: 3S -227.535252711 Ry :3PP002: 3P* -209.097557846 Ry :3P 002: 3P -182.898147879 Ry :3DD002: 3D* -152.169868023 Ry :3D 002: 3D -146.509162084 Ry :4S 002: 4S -47.830788215 Ry :4PP002: 4P* -40.054594163 Ry :4P 002: 4P -33.858115372 Ry :4DD002: 4D* -21.126593719 Ry :4D 002: 4D -19.976440966 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.407101215 0.000000000 0.000000000 -61.407101215 :1S 003: 1S -1169.797881759 Ry :2S 003: 2S -157.408601352 Ry :2PP003: 2P* -143.146841840 Ry :2P 003: 2P -138.118833863 Ry :3S 003: 3S -23.407619130 Ry :3PP003: 3P* -18.228840796 Ry :3P 003: 3P -17.458083417 Ry :3DD003: 3D* -8.371240814 Ry :3D 003: 3D -8.236748946 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.077896120 0.000000000 0.000000000 -71.077896120 :1S 004: 1S -1169.798142587 Ry :2S 004: 2S -157.408877093 Ry :2PP004: 2P* -143.147116437 Ry :2P 004: 2P -138.119108700 Ry :3S 004: 3S -23.407892703 Ry :3PP004: 3P* -18.229114618 Ry :3P 004: 3P -17.458357311 Ry :3DD004: 3D* -8.371516224 Ry :3D 004: 3D -8.237024385 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.176410456 0.000000000 0.000000000 -61.176410456 :1S 005: 1S -1169.797879334 Ry :2S 005: 2S -157.408598897 Ry :2PP005: 2P* -143.146839313 Ry :2P 005: 2P -138.118831349 Ry :3S 005: 3S -23.407619037 Ry :3PP005: 3P* -18.228840670 Ry :3P 005: 3P -17.458083343 Ry :3DD005: 3D* -8.371240524 Ry :3D 005: 3D -8.236748673 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 70.951292686 0.000000000 0.000000000 -70.951292686 :1S 006: 1S -1169.798217335 Ry :2S 006: 2S -157.408948954 Ry :2PP006: 2P* -143.147188618 Ry :2P 006: 2P -138.119180826 Ry :3S 006: 3S -23.407964501 Ry :3PP006: 3P* -18.229186359 Ry :3P 006: 3P -17.458429005 Ry :3DD006: 3D* -8.371587503 Ry :3D 006: 3D -8.237095642 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.241344929 0.000000000 0.000000000 -274.241344929 :1S 007: 1S -36.558626883 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.447035362 0.000000000 0.000000000 -273.447035362 :1S 008: 1S -36.558813788 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.228082490 0.000000000 0.000000000 -274.228082490 :1S 009: 1S -36.558634575 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.431331587 0.000000000 0.000000000 -273.431331587 :1S 010: 1S -36.558808200 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.700472980 153.934580158 -153.935607353 -1.212334930 :1S 011: 1S -36.613630644 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.708867344 153.942454531 -153.939608274 1.211865362 :1S 012: 1S -36.613634072 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980428 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.121986 0.000000 5496468.692234 5504170.814220 :RTO002: 2 7702.139518 0.000000 5496468.713017 5504170.852535 :RTO003: 3 163.908249 0.000000 72195.828009 72359.736258 :RTO004: 4 163.931274 0.000000 72195.827397 72359.758671 :RTO005: 5 163.908409 0.000000 72195.827920 72359.736329 :RTO006: 6 163.932286 0.000000 72195.827507 72359.759793 :RTO007: 7 15.099779 0.000000 304.081888 319.181667 :RTO008: 8 15.101040 0.000000 304.081773 319.182812 :RTO009: 9 15.100073 0.000000 304.081899 319.181972 :RTO010: 10 15.101146 0.000000 304.081783 319.182928 :RTO011: 11 14.906741 0.000000 304.063080 318.969821 :RTO012: 12 14.906964 0.000000 304.063094 318.970058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3443980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2655301 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2655368 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041043 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039025 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042060 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039178 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4813510 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4813196 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4813526 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4812921 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116926 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117144 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.02171 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3458814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2625249 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2625359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041767 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5039775 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041572 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038880 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816039 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815547 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815974 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815565 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114908 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114876 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023532 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000440 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000458 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000546 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000474 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0002751 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0002449 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0002598 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0002791 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002165 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0002420 :DIS : CHARGE DISTANCE ( 0.0023532 for atom 2 spin 1) 0.0004873 :BIG check (qbig,qrms,qtot) 0.784D-03 0.636D-03 0.487D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.153722958674478E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89748 DISTAN 0.427D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.116D-01 % :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.219D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Bounds 0.276D-01 0.200D+00 0.672D+00 0.276D-01 :DIRM : MEMORY 8/8 RESCALE 2.190 RED 0.612 PRED 0.080 NEXT 0.149 :INFO : DMIXM and Projections 0.276D-01 0.149D+00 :DIRP : |BROYD|= 0.152D-02 |PRATT|= 0.344D-03 ANGLE= 105.8 DEGREES :DIRB : |BROYD|= 0.266D-02 |PRATT|= 0.878D-03 ANGLE= 108.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3486288 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2623740 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2623784 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040443 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040370 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041486 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039069 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815810 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815356 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815721 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815303 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114333 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114340 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.58435488 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.973 0.000 0.000 -4.973 partial forces :FOR002: 2.ATOM 4.483 0.000 0.000 4.483 partial forces :FOR003: 3.ATOM 4.663 0.000 0.000 -4.663 partial forces :FOR004: 4.ATOM 4.861 0.000 0.000 -4.861 partial forces :FOR005: 5.ATOM 4.734 0.000 0.000 -4.734 partial forces :FOR006: 6.ATOM 4.911 0.000 0.000 -4.911 partial forces :FOR007: 7.ATOM 90.264 0.000 0.000 90.264 partial forces :FOR008: 8.ATOM 89.437 0.000 0.000 89.437 partial forces :FOR009: 9.ATOM 90.320 0.000 0.000 90.320 partial forces :FOR010: 10.ATOM 89.493 0.000 0.000 89.493 partial forces :FOR011: 11.ATOM 78.961 -55.832 55.833 0.506 partial forces :FOR012: 12.ATOM 78.967 -55.840 55.836 -0.418 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.973 partial forces :FCA002: 2.ATOM 0.000 0.000 4.483 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.663 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.861 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.734 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.911 partial forces :FCA007: 7.ATOM 0.000 0.000 90.264 partial forces :FCA008: 8.ATOM 0.000 0.000 89.437 partial forces :FCA009: 9.ATOM 0.000 0.000 90.320 partial forces :FCA010: 10.ATOM 0.000 0.000 89.493 partial forces :FCA011: 11.ATOM -55.832 55.833 0.506 partial forces :FCA012: 12.ATOM -55.840 55.836 -0.418 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.972653658 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.482549903 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.663380847 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.861258270 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.733601067 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.910849880 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.264336409 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.436714272 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.320394799 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.492945411 partial forces :FGL011: 11.ATOM -55.831561722 55.833406031 0.505904823 partial forces :FGL012: 12.ATOM -55.839623253 55.835588935 -0.417762759 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84113E-01 :EFG001: EFG = -0.54786 *10**21 V / m**2 V20 TOT/SRF= -0.47446 -0.09869 V22 TOT/SRF= 0.00320 0.00003 V22M TOT/SRF= -0.00298 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27713 -0.00298 0.00000 0.27830 0.00000 0.00000 -0.00298 0.27073 0.00000 0.00000 0.26956 0.00000 0.00000 0.00000 -0.54786 0.00000 0.00000 -0.54786 MAIN DIRECTIONS OF THE EFG 1.0000 0.3930 0.0000 -0.3930 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 21.5 :ETA001: ASYMM. ETA = 0.01596 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84111E-01 :EFG002: EFG = -0.54767 *10**21 V / m**2 V20 TOT/SRF= -0.47430 -0.09870 V22 TOT/SRF= 0.00462 0.00002 V22M TOT/SRF= 0.00212 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27846 0.00212 0.00000 0.27893 0.00000 0.00000 0.00212 0.26921 0.00000 0.00000 0.26875 0.00000 0.00000 0.00000 -0.54767 0.00000 0.00000 -0.54767 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2187 0.0000 0.2187 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 12.3 :ETA002: ASYMM. ETA = 0.01858 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25186E+00 :EFG003: EFG = 6.42135 *10**21 V / m**2 V20 TOT/SRF= -5.39588 -0.03089 V22 TOT/SRF= -0.00906 -0.00006 V22M TOT/SRF= -3.30602 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10625 -3.30602 0.00000 -0.19072 0.00000 0.00000 -3.30602 3.12438 0.00000 0.00000 6.42135 0.00000 0.00000 0.00000 -6.23062 0.00000 0.00000 -6.23062 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9973 0.0000 0.9973 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94060 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25167E+00 :EFG004: EFG = 6.38232 *10**21 V / m**2 V20 TOT/SRF= -5.37660 -0.03092 V22 TOT/SRF= 0.00430 0.00007 V22M TOT/SRF= -3.27813 -0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10848 -3.27813 0.00000 6.38232 0.00000 0.00000 -3.27813 3.09989 0.00000 0.00000 -0.17395 0.00000 0.00000 0.00000 -6.20837 0.00000 0.00000 -6.20837 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 = 0.94549 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25199E+00 :EFG005: EFG = 6.42190 *10**21 V / m**2 V20 TOT/SRF= -5.39720 -0.03089 V22 TOT/SRF= -0.00793 -0.00007 V22M TOT/SRF= 3.30581 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10814 3.30581 0.00000 -0.18975 0.00000 0.00000 3.30581 3.12401 0.00000 0.00000 6.42190 0.00000 0.00000 0.00000 -6.23215 0.00000 0.00000 -6.23215 MAIN DIRECTIONS OF THE EFG 1.0000 0.9976 0.0000 -0.9976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94091 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25169E+00 :EFG006: EFG = 6.38160 *10**21 V / m**2 V20 TOT/SRF= -5.37720 -0.03090 V22 TOT/SRF= 0.00658 0.00008 V22M TOT/SRF= 3.27707 0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11111 3.27707 0.00000 6.38160 0.00000 0.00000 3.27707 3.09794 0.00000 0.00000 -0.17255 0.00000 0.00000 0.00000 -6.20905 0.00000 0.00000 -6.20905 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9980 0.0000 0.9980 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94592 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69542E+00 :EFG007: EFG = 8.06134 *10**21 V / m**2 V20 TOT/SRF= 6.98132 0.56500 V22 TOT/SRF= 0.00779 -0.00000 V22M TOT/SRF= -0.04975 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02288 -0.04975 0.00000 -3.98031 0.00000 0.00000 -0.04975 -4.03846 0.00000 0.00000 -4.08103 0.00000 0.00000 0.00000 8.06134 0.00000 0.00000 8.06134 MAIN DIRECTIONS OF THE EFG 1.0000 0.8556 0.0000 -0.8556 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.6 :ETA007: ASYMM. ETA = 0.01249 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69522E+00 :EFG008: EFG = 8.01227 *10**21 V / m**2 V20 TOT/SRF= 6.93883 0.56454 V22 TOT/SRF= -0.00325 0.00006 V22M TOT/SRF= -0.07874 -0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00939 -0.07874 0.00000 -4.08495 0.00000 0.00000 -0.07874 -4.00288 0.00000 0.00000 -3.92732 0.00000 0.00000 0.00000 8.01227 0.00000 0.00000 8.01227 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9595 0.0000 0.9595 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.8 :ETA008: ASYMM. ETA = 0.01967 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69551E+00 :EFG009: EFG = 8.05886 *10**21 V / m**2 V20 TOT/SRF= 6.97918 0.56497 V22 TOT/SRF= 0.00752 -0.00004 V22M TOT/SRF= 0.07904 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02191 0.07904 0.00000 -3.95003 0.00000 0.00000 0.07904 -4.03695 0.00000 0.00000 -4.10883 0.00000 0.00000 0.00000 8.05886 0.00000 0.00000 8.05886 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9094 0.0000 0.9094 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.3 :ETA009: ASYMM. ETA = 0.01970 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69529E+00 :EFG010: EFG = 8.00992 *10**21 V / m**2 V20 TOT/SRF= 6.93680 0.56455 V22 TOT/SRF= -0.00175 0.00012 V22M TOT/SRF= 0.05177 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00672 0.05177 0.00000 -4.05676 0.00000 0.00000 0.05177 -4.00321 0.00000 0.00000 -3.95317 0.00000 0.00000 0.00000 8.00992 0.00000 0.00000 8.00992 MAIN DIRECTIONS OF THE EFG 1.0000 0.9667 0.0000 -0.9667 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.0 :ETA010: ASYMM. ETA = 0.01293 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54900E+00 :EFG011: EFG = 12.85352 *10**21 V / m**2 V20 TOT/SRF= -5.99424 -0.55172 V22 TOT/SRF= 0.00032 -0.00000 V22M TOT/SRF= 9.39266 0.95618 V21 TOT/SRF= 0.05717 0.00067 V21M TOT/SRF= -0.11326 -0.00153 3.46109 9.39266 0.05717 12.85352 0.00000 0.00000 9.39266 3.46046 -0.11326 0.00000 -6.93610 0.00000 0.05717 -0.11326 -6.92156 0.00000 0.00000 -5.91742 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0834 1.0000 1.0000 0.0863 -0.9995 -0.0028 1.0000 0.1697 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07925 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54899E+00 :EFG012: EFG = 12.85388 *10**21 V / m**2 V20 TOT/SRF= -5.99513 -0.55172 V22 TOT/SRF= 0.00036 -0.00000 V22M TOT/SRF= 9.39252 0.95617 V21 TOT/SRF= -0.05914 -0.00069 V21M TOT/SRF= 0.11085 0.00151 3.46165 9.39252 -0.05914 12.85388 0.00000 0.00000 9.39252 3.46093 0.11085 0.00000 -5.91687 0.00000 -0.05914 0.11085 -6.92258 0.00000 0.00000 -6.93701 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0832 1.0000 -0.9996 -0.0858 0.0026 -0.1690 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07936 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 24.741245595 0.000000000 0.000000000 -24.741245595 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 21.631336545 0.000000000 0.000000000 21.631336545 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.541600065 0.000000000 0.000000000 56.541600065 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 65.989500457 0.000000000 0.000000000 65.989500457 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 55.792511682 0.000000000 0.000000000 55.792511682 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 65.285185944 0.000000000 0.000000000 65.285185944 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.568344881 0.000000000 0.000000000 364.568344881 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 363.003061139 0.000000000 0.000000000 363.003061139 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.763166617 0.000000000 0.000000000 364.763166617 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 363.130013043 0.000000000 0.000000000 363.130013043 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.677505424 -209.781405353 209.776949327 1.713395383 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.621842847 -209.740500372 209.741474804 -1.397821401 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230905E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230905E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230905E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230905E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505831E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505831E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502672E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502672E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505853E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505853E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502623E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502623E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7463887E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7463887E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7487943E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7487943E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7464657E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7464657E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7489085E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7489085E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347107E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1347107E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347093E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1347093E-02 :DEN : DENSITY INTEGRAL = -154649.55367833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65277 0.65277 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05626 -1.05621 :VZERO:v0,v0c,v0x 0.18811 0.65277 -0.46466 v5,v5c,v5x 0.18811 0.65277 -0.46466 :VZERY:v0,v0c,v0x -1.99243 -1.05626 -0.93617 v5,v5c,v5x -1.99238 -1.05621 -0.93617 :VZERX:v0,v0c,v0x -0.09589 0.50964 -0.60554 v5,v5c,v5x -0.09589 0.50964 -0.60554 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3087 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1649 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 150 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6559 E(BOTTOM)= -3.669 E(TOP)= -3.643 0 1 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3087 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 153 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1649 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 147 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6559 E(BOTTOM)= -3.669 E(TOP)= -3.643 0 1 152 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 168 LOCAL ORBITAL :E1_0003: E( 1)= -0.5741 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 179 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0005: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0006: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 181 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 203 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 202 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6345 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 193 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7350 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 207 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7350 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 205 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2724498 -6.2724480 -6.2724464 -6.2724462 -6.2721399 :EIG00006: -6.2721398 -6.2721392 -6.2721391 -3.6592900 -3.6592878 :EIG00011: -3.6592860 -3.6592848 -3.6592780 -3.6592760 -3.6592629 :EIG00016: -3.6592532 -3.6592358 -3.6592334 -3.6592193 -3.6592154 :EIG00021: -3.6592115 -3.6592100 -3.6591994 -3.6591966 -3.6575734 :EIG00026: -3.6575239 -3.6575112 -3.6574887 -3.6574877 -3.6574872 :EIG00031: -3.6574824 -3.6574664 -3.6515470 -3.6515433 -3.6515214 :EIG00036: -3.6515185 -3.6515016 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-0.7858516 -0.7858252 :EIG00116: -0.7857400 -0.7847182 -0.7847022 -0.7846145 -0.7846110 :EIG00121: -0.7254880 -0.7239688 -0.7192483 -0.7192375 -0.7190977 :EIG00126: -0.7178258 -0.7178249 -0.7108810 -0.7015603 -0.6987035 :EIG00131: -0.6987024 -0.6971742 -0.6971730 -0.6971523 -0.6955102 :EIG00136: -0.6949410 -0.6134909 -0.6134896 -0.6107364 -0.6107225 :EIG00141: -0.6058711 -0.6058464 -0.6002542 -0.6002412 -0.5955881 :EIG00146: -0.5955697 -0.5936370 -0.5935879 -0.5914372 -0.5913862 :EIG00151: -0.5899480 -0.5898897 -0.5873086 -0.5872778 -0.5851878 :EIG00156: -0.5850705 -0.5816979 -0.5813075 -0.5810101 -0.5790628 :EIG00161: -0.5755971 -0.5740797 -0.5716399 -0.5707326 -0.5706688 :EIG00166: -0.5703423 -0.5698203 -0.5687925 -0.5686704 -0.5680240 :EIG00171: -0.5677816 -0.5655113 -0.5649143 -0.5635179 -0.5634283 :EIG00176: -0.5621817 -0.5620419 -0.5617566 -0.5617312 -0.5610348 :EIG00181: -0.5489079 -0.5435382 -0.5433106 -0.5420605 -0.0299834 :EIG00186: -0.0299780 -0.0299568 -0.0299545 -0.0248286 -0.0248259 :EIG00191: -0.0248016 -0.0247881 0.0718248 0.0718264 0.0733431 :EIG00196: 0.0733574 0.1553486 0.1553613 0.1563610 0.1564089 :EIG00201: 0.1583432 0.1583831 0.1593687 0.1593763 0.1844930 :EIG00206: 0.1847251 0.1866633 0.1889966 0.1927014 0.1927027 :EIG00211: 0.1962117 0.1962125 0.2040098 0.2042258 0.2048632 :EIG00216: 0.2056033 0.2082612 0.2086179 0.2091915 0.2096292 :EIG00221: 0.2447576 0.2538168 0.2640576 0.2683220 0.2892564 :EIG00226: 0.2894218 0.2897589 0.2899281 0.2904910 0.2908538 :EIG00231: 0.2914941 0.2929461 0.3313569 0.3318705 0.3356143 :EIG00236: 0.3372161 0.3496552 0.3503493 0.3513860 0.3522752 :EIG00241: 0.3587000 0.3587288 0.3616237 0.3617955 0.3618015 :EIG00246: 0.3631000 0.3638075 0.3644824 0.3654135 0.3665828 :EIG00251: 0.3752576 0.3823191 0.3827179 0.3829149 0.3838108 :EIG00256: 0.3842774 0.3904189 0.3944160 0.3957151 0.3965808 :EIG00261: 0.3983053 0.3991354 0.4003172 0.4010774 0.4018818 :EIG00266: 0.4033121 0.4136271 0.4166321 0.4171296 0.4195773 :EIG00271: 0.4216671 0.4220075 0.4229943 0.4232512 0.4258901 :EIG00276: 0.4259556 0.4260188 0.4262608 0.4300288 0.4307207 :EIG00281: 0.4375842 0.4376270 0.4448342 0.4448555 0.5122496 :EIG00286: 0.5123258 0.5193955 0.5195538 0.5287866 0.5290795 :EIG00291: 0.5344758 0.5347245 0.5450794 0.5450821 0.5455955 :EIG00296: 0.5456264 0.6128838 0.6129451 0.6131145 0.6138194 :EIG00301: 0.6150609 0.6159516 0.6162236 0.6164602 0.6867363 :EIG00306: 0.6867443 0.6876470 0.6876728 0.7260178 0.7312360 :EIG00311: 0.7340881 0.7342330 0.7961229 0.8048072 0.8081159 :EIG00316: 0.8182506 0.8195912 0.8290653 0.8372770 0.8377632 :EIG00321: 0.8396784 0.8399731 0.8428505 0.8564406 0.8762951 :EIG00326: 0.8763328 0.8928537 0.8929263 0.9195523 0.9196597 :EIG00331: 0.9197450 0.9364787 0.9431930 0.9437625 0.9458688 :EIG00336: 0.9563980 0.9648649 0.9691201 0.9873636 0.9997196 :EIG00341: 0.9997985 0.9998692 1.0001163 1.0022151 1.0113874 :EIG00346: 1.0241476 1.0255307 1.0257506 1.0266139 1.0275196 :EIG00351: 1.0387514 1.0412675 1.0425312 1.0442551 1.0495050 :EIG00356: 1.0528997 1.0537659 1.0540225 1.0556963 1.0571324 :EIG00361: 1.0573414 1.0573822 1.0574523 1.0587021 1.0639386 :EIG00366: 1.0724901 1.0780722 1.0804275 1.0915176 1.0916081 :EIG00371: 1.1145702 1.1150680 1.1248928 1.1338928 1.1438673 :EIG00376: 1.1499305 1.1626487 1.1636016 1.1812136 1.1842050 :EIG00381: 1.1860565 1.1861131 1.1888854 1.1908931 1.1958997 :EIG00386: 1.1961198 1.2008744 1.2015254 1.2041533 1.2095622 :EIG00391: 1.2105707 1.2123022 1.2133385 1.2178797 1.2199772 :EIG00396: 1.2202641 1.2284625 1.2287294 1.2288068 1.2334317 :EIG00401: 1.2336538 1.2342471 1.2363951 1.2369647 1.2402356 :EIG00406: 1.2482138 1.2504802 1.2534685 1.2843309 1.2844755 :EIG00411: 1.3132919 1.3198671 1.3202801 1.3251876 1.3279492 :EIG00416: 1.3281119 1.3315877 1.3369515 1.3646369 1.3670692 :EIG00421: 1.3710524 1.3760709 1.3788219 1.3792811 1.3793694 :EIG00426: 1.4056142 1.4065052 1.4292881 1.4650872 1.4653326 :EIG00431: 1.4764732 1.4767267 1.4772718 1.4773686 1.4884370 :EIG00436: 1.4894630 1.4985784 1.5119924 1.5142172 1.5230414 :EIG00441: 1.5233732 1.5310732 1.5417952 1.5422879 1.5438399 :EIG00446: 1.5458375 1.5466962 1.5628186 1.5775881 1.5835248 :EIG00451: 1.5911923 1.5942594 1.6023213 1.6027663 1.6041414 :EIG00456: 1.6045744 1.6086580 1.6144783 1.6148304 1.6181660 :EIG00461: 1.6230626 1.6244495 1.6256731 1.6257796 1.6406957 :EIG00466: 1.6431062 1.6598886 1.6638309 1.6741262 1.6862339 :EIG00471: 1.6960353 1.6984107 1.7068107 1.7163325 1.7210134 :EIG00476: 1.7215939 1.7223678 1.7298337 1.7306893 1.7513051 :EIG00481: 1.7598115 1.7643053 1.7700557 1.8000872 1.8145421 :EIG00486: 1.8177817 1.8356565 1.8357484 1.8420285 1.8422472 :EIG00491: 1.8622854 1.8624757 1.8734337 1.8755158 1.8895891 :EIG00496: 1.9007774 1.9008204 1.9106342 1.9152885 1.9204450 :EIG00501: 1.9365966 1.9472021 1.9521840 1.9554661 1.9579588 :EIG00506: 1.9602954 1.9622839 1.9670351 1.9751761 1.9768816 :EIG00511: 1.9769813 2.0042561 2.0173969 2.0231678 2.0246691 :EIG00516: 2.0284464 2.0358865 2.0368543 2.0369535 2.0474059 :EIG00521: 2.0562794 2.0567864 2.0573472 2.0644286 2.0669870 :EIG00526: 2.0696803 2.0722716 2.0725054 2.0787384 2.0805552 :EIG00531: 2.0815443 2.0829047 2.0861162 2.0863753 2.0874294 :EIG00536: 2.0899118 2.0968927 2.0971003 2.1091282 2.1144566 :EIG00541: 2.1200114 2.1288601 2.1349804 2.1373979 2.1387106 :EIG00546: 2.1393139 2.1412339 2.1451404 2.1463570 2.1516351 :EIG00551: 2.1529178 2.1536445 2.1567354 2.1594233 2.1616695 :EIG00556: 2.1621226 2.1635077 2.1689397 2.1693611 2.1698701 :EIG00561: 2.1715814 2.1746581 2.1816428 2.1833902 2.1935037 :EIG00566: 2.1984149 2.1984569 2.2169717 2.2197888 2.2215176 :EIG00571: 2.2308914 2.2412921 2.2483187 2.2494380 2.2892584 :EIG00576: 2.2934135 2.2986252 2.3011634 2.3028706 2.3079347 :EIG00581: 2.3123674 2.3141884 2.3165318 2.3199226 2.3238800 :EIG00586: 2.3263855 2.3443597 2.3469179 2.3550241 2.3583463 :EIG00591: 2.3590790 2.3599587 2.3633223 2.3635510 2.3643491 :EIG00596: 2.3726362 2.3759979 2.3764231 2.3798529 2.3881698 :EIG00601: 2.3907211 2.3953437 2.4037233 2.4049958 2.4085083 :EIG00606: 2.4089933 2.4095125 2.4109580 2.4115129 2.4195236 :EIG00611: 2.4262172 2.4265127 2.4360008 2.4365134 2.4398780 :EIG00616: 2.4401453 2.4420688 2.4424671 2.4484315 2.4507834 :EIG00621: 2.4528824 2.4571226 2.4607266 2.4618442 2.4647910 :EIG00626: 2.4662331 2.4693476 2.4700476 2.4863790 2.4915819 :EIG00631: 2.4936650 2.4950608 2.4980483 2.5009825 2.5184212 :EIG00636: 2.5229473 2.5264689 2.5272579 2.5304790 2.5336400 :EIG00641: 2.5360344 2.5430275 2.5447703 2.5454908 2.5499441 :EIG00646: 2.5526553 2.5588541 2.5594987 2.5613118 2.5631373 :EIG00651: 2.5679415 2.5697182 2.5802494 2.5836429 2.5864222 :EIG00656: 2.5910355 2.6052380 2.6056195 2.6061754 2.6141350 :EIG00661: 2.6186261 2.6249560 2.6378150 2.6386684 2.6473849 :EIG00666: 2.6544500 2.6557091 2.6564806 2.6586345 2.6628421 :EIG00671: 2.6746168 2.6751838 2.6752398 2.6825108 2.6854044 :EIG00676: 2.6870147 2.6875921 2.6889772 2.7176730 2.7228879 :EIG00681: 2.7252720 2.7257512 2.7315760 2.7345005 2.7356422 :EIG00686: 2.7510111 2.7553631 2.7572297 2.7595505 2.7627699 :EIG00691: 2.7662113 2.7663055 2.7665706 2.7671611 2.7686864 :EIG00696: 2.7721691 2.7774405 2.7777936 2.7914340 2.7950778 :EIG00701: 2.7968133 2.8019937 2.8071727 2.8104142 2.8157539 :EIG00706: 2.8168053 2.8196089 2.8301558 2.8309330 2.8313238 :EIG00711: 2.8339664 2.8374135 2.8401827 2.8419866 2.8434840 :EIG00716: 2.8442313 2.8481968 2.8488974 2.8503019 2.8574992 :EIG00721: 2.8604049 2.8617930 2.8703986 2.8789311 2.8875015 :EIG00726: 2.8953541 2.8986225 2.8998669 2.9091427 2.9096028 :EIG00731: 2.9169826 2.9173141 2.9177964 2.9202469 2.9244875 :EIG00736: 2.9247365 2.9279076 2.9350402 2.9439088 2.9506757 :EIG00741: 2.9520005 2.9531772 2.9535024 2.9593025 2.9643258 :EIG00746: 2.9724796 2.9772615 2.9793591 2.9902771 2.9951432 :EIG00751: 3.0067717 3.0223446 3.0272217 3.0284815 3.0306723 :EIG00756: 3.0342809 3.0356181 3.0375243 3.0450965 3.0481651 :EIG00761: 3.0499838 3.0524413 3.0558352 3.0583048 3.0626523 :EIG00766: 3.0711290 3.0720857 3.0816062 3.0826296 3.0856307 :EIG00771: 3.0921734 3.0940180 3.0980687 3.1059784 3.1083087 :EIG00776: 3.1160309 3.1169537 3.1184987 3.1225377 3.1242262 :EIG00781: 3.1252698 3.1321447 3.1329262 3.1413753 3.1447795 :EIG00786: 3.1476830 3.1493988 3.1504080 3.1568436 3.1628268 :EIG00791: 3.1639963 3.1666476 3.1677757 3.1717023 3.1723097 :EIG00796: 3.1738777 3.1760713 3.1824896 3.1855764 3.1867904 :EIG00801: 3.1895014 3.1939873 3.1951053 3.2038598 3.2055423 :EIG00806: 3.2056476 3.2193638 3.2239304 3.2262940 3.2288338 :EIG00811: 3.2307777 3.2376526 3.2434203 3.2443599 3.2456134 :EIG00816: 3.2516581 3.2528804 3.2571700 3.2589122 3.2761307 :EIG00821: 3.2782949 3.2840031 3.2913080 3.2951157 3.2982794 :EIG00826: 3.3054227 3.3128891 3.3171169 3.3300333 3.3569371 :EIG00831: 3.3658898 3.3716523 3.3738800 3.3787550 3.3799015 :EIG00836: 3.3841032 3.3875383 3.3878883 3.3882486 3.3974473 :EIG00841: 3.4016142 3.4025297 3.4110484 3.4123672 3.4145824 :EIG00846: 3.4206470 3.4317986 3.4337353 3.4355385 3.4355716 :EIG00851: 3.4454540 3.4479184 3.4494626 3.4506930 3.4563164 :EIG00856: 3.4586877 3.4588202 3.4643865 3.4668077 3.4694458 :EIG00861: 3.4719441 3.4769595 3.4807207 3.4890317 3.4956082 :EIG00866: 3.4977327 3.5012573 3.5021922 3.5031677 3.5069025 :EIG00871: 3.5083724 3.5083853 3.5136020 3.5155687 3.5207196 :EIG00876: 3.5229832 3.5234708 3.5241755 3.5260978 3.5408360 :EIG00881: 3.5473469 3.5498416 3.5523447 3.5584660 3.5587907 :EIG00886: 3.5622844 3.5663805 3.5678211 3.5760090 3.5764896 :EIG00891: 3.5783083 3.5816234 3.5865128 3.5929581 3.5934414 :EIG00896: 3.6017976 3.6024597 3.6033563 3.6070072 3.6099965 :EIG00901: 3.6100589 3.6132504 3.6136777 3.6140316 3.6205218 :EIG00906: 3.6214482 3.6247391 3.6251373 3.6270293 3.6313987 :EIG00911: 3.6350597 3.6395601 3.6439584 3.6474466 3.6511992 :EIG00916: 3.6532705 3.6590560 3.6626259 3.6688737 3.6695622 :EIG00921: 3.6907485 3.6937272 3.6986230 3.7055204 3.7087710 :EIG00926: 3.7106051 3.7130889 3.7140023 3.7169091 3.7176912 :EIG00931: 3.7235186 3.7266602 3.7326852 3.7343181 3.7433278 :EIG00936: 3.7514695 3.7517995 3.7543536 3.7611431 3.7612203 :EIG00941: 3.7632921 3.7661107 3.7670994 3.7698705 3.7760390 :EIG00946: 3.7779438 3.7797357 3.7809460 3.7884641 3.7905789 :EIG00951: 3.7970669 3.7981130 3.8016069 3.8043409 3.8064319 :EIG00956: 3.8065437 3.8073273 3.8200050 3.8203451 3.8205341 :EIG00961: 3.8232434 3.8238465 3.8278350 3.8304303 3.8415821 :EIG00966: 3.8421114 3.8433871 3.8484144 3.8506145 3.8543419 :EIG00971: 3.8559611 3.8575352 3.8624401 3.8631651 3.8694863 :EIG00976: 3.8707122 3.8737674 3.8741226 3.8784561 3.8798363 :EIG00981: 3.8840024 3.8863555 3.8897942 3.8927809 3.8932519 :EIG00986: 3.8976958 3.9059465 3.9119482 3.9137286 3.9157744 :EIG00991: 3.9162537 3.9173763 3.9200099 3.9209946 3.9232532 :EIG00996: 3.9233485 3.9346639 3.9364868 3.9400427 3.9400546 :EIG01001: 3.9401693 3.9473291 3.9501705 3.9544556 3.9572612 :EIG01006: 3.9641012 3.9665879 3.9675120 3.9732407 3.9742576 :EIG01011: 3.9765217 3.9785652 3.9811344 3.9815394 3.9824708 :EIG01016: 3.9924993 3.9944114 3.9982737 3.9992492 4.0174897 :EIG01021: 4.0187216 4.0192278 4.0219647 4.0236157 4.0264967 :EIG01026: 4.0293012 4.0339863 4.0363355 4.0458516 4.0500804 :EIG01031: 4.0511664 4.0521509 4.0579381 4.0624425 4.0631704 :EIG01036: 4.0675286 4.0743594 4.0748716 4.0821819 4.0843959 :EIG01041: 4.0864024 4.0875445 4.0878852 4.0911900 4.0946290 :EIG01046: 4.1040612 4.1075420 4.1097593 4.1106129 4.1106529 :EIG01051: 4.1177688 4.1254518 4.1288190 4.1346063 4.1442991 :EIG01056: 4.1462120 4.1493786 4.1547934 4.1593970 4.1656116 :EIG01061: 4.1704663 4.1746745 4.1802953 4.1820963 4.1839889 :EIG01066: 4.1900128 4.1920529 4.1954336 4.1978493 4.1985999 :EIG01071: 4.2051393 4.2095408 4.2141977 4.2159903 4.2200803 :EIG01076: 4.2207322 4.2212673 4.2380035 4.2496448 4.2499777 :EIG01081: 4.2590267 4.2646827 4.2660496 4.2702648 4.2728676 :EIG01086: 4.2765205 4.2771058 4.2808980 4.2855086 4.2885178 :EIG01091: 4.2906115 4.2945001 4.2982267 4.2985088 4.3021005 :EIG01096: 4.3033868 4.3051641 4.3201992 4.3251608 4.3302403 :EIG01101: 4.3304116 4.3354376 4.3404726 4.3425244 4.3453996 :EIG01106: 4.3460129 4.3521823 4.3627007 4.3663875 4.3667728 :EIG01111: 4.3681065 4.3718900 4.3758126 4.3812208 4.3829707 :EIG01116: 4.3896632 4.3974232 4.3974442 4.4002756 4.4018865 :EIG01121: 4.4040722 4.4056936 4.4085391 4.4160495 4.4207166 :EIG01126: 4.4253469 4.4270198 4.4276330 4.4287541 4.4302355 :EIG01131: 4.4345429 4.4352658 4.4412951 4.4435587 4.4451002 :EIG01136: 4.4506150 4.4509938 4.4510286 4.4530790 4.4609795 :EIG01141: 4.4631129 4.4647726 4.4654393 4.4668654 4.4714256 :EIG01146: 4.4723550 4.4741504 4.4795331 4.4885682 4.4929829 :EIG01151: 4.4948284 4.4960358 4.5011887 4.5018371 4.5058390 :EIG01156: 4.5063462 4.5150070 4.5162992 4.5196024 4.5213611 :EIG01161: 4.5225347 4.5389873 4.5394354 4.5408547 4.5445137 :EIG01166: 4.5479393 4.5531575 4.5583837 4.5598429 4.5607086 :EIG01171: 4.5643334 4.5686767 4.5734245 4.5811611 4.5828561 :EIG01176: 4.5843852 4.5885186 4.5887922 4.5907167 4.5938996 :EIG01181: 4.5992833 4.6035925 4.6047496 4.6086652 4.6087246 :EIG01186: 4.6141072 4.6144640 4.6220295 4.6249716 4.6262173 :EIG01191: 4.6268091 4.6326596 4.6346488 4.6348679 4.6356999 :EIG01196: 4.6376983 4.6470775 4.6475221 4.6492260 4.6502805 :EIG01201: 4.6533508 4.6613693 4.6672526 4.6690077 4.6776346 :EIG01206: 4.6780150 4.6785285 4.6848061 4.6905417 4.6913360 :EIG01211: 4.6920710 4.7037300 4.7094833 4.7144009 4.7201691 :EIG01216: 4.7210917 4.7244483 4.7265217 4.7286799 4.7323846 :EIG01221: 4.7363678 4.7377316 4.7409978 4.7436038 4.7443515 :EIG01226: 4.7484005 4.7577048 4.7604814 4.7624850 4.7634635 :EIG01231: 4.7721067 4.7721346 4.7751627 4.7787960 4.7789675 :EIG01236: 4.7856825 4.7865094 4.7875869 4.7975774 4.7992287 :EIG01241: 4.8088619 4.8128643 4.8152747 4.8169307 4.8355088 :EIG01246: 4.8380209 4.8389897 4.8458453 4.8464677 4.8513139 :EIG01251: 4.8542148 4.8602851 4.8742682 4.8766084 4.8846935 :EIG01256: 4.8880226 4.8893947 4.8906910 4.8930252 4.8935341 :EIG01261: 4.8979985 4.8987336 4.8995366 4.9010689 4.9096864 :EIG01266: 4.9136777 4.9173458 4.9182480 4.9201628 4.9220952 :EIG01271: 4.9227110 4.9253121 4.9279837 4.9311946 4.9318285 :EIG01276: 4.9323938 4.9345348 4.9396214 4.9490178 4.9491234 :EIG01281: 4.9515235 4.9544075 4.9546618 4.9603707 4.9610424 :EIG01286: 4.9686219 4.9730648 4.9747926 4.9748957 4.9793167 :EIG01291: 4.9829222 4.9849480 4.9921158 4.9931613 4.9962089 :EIG01296: 4.9972841 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2724498 -6.2724498 -6.2724480 -6.2724480 -6.2724464 -6.2724464 -6.2724462 -6.2724462 -6.2721399 -6.2721399 -6.2721398 -6.2721398 -6.2721392 -6.2721392 -6.2721391 -6.2721391 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.266612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9824 5.058514.0457 1.0352 1.0352 1.0326 0.6822 1.2640 0.7049 1.2893 1.2895 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: 2.0252 -6.1677 5.8360 -3.0936 0.2676 -0.3204 14.0010 -3.6510 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1457 0.2292 0.1464 0.2408 4.7910 0.4444 0.0447 0.2771 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00005 -0.00284 -0.00786 0.00791 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.266583 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.058514.0457 1.0352 1.0352 1.0326 0.6822 1.2640 0.7049 1.2893 1.2895 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: 2.0251 -6.1677 5.8360 -3.0936 0.2681 -0.3198 14.0010 -3.6509 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: 0.1457 0.2288 0.1463 0.2406 4.7904 0.4443 0.0447 0.2768 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00127 0.00144 -0.00919 0.00792 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504445 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.9001 5.2147 -0.5880 0.0113 -0.3779 0.0017 -0.4911 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 0.3206 0.1662 0.3192 0.1494 0.3034 0.0123 0.3014 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09711 -3.28435 3.11515 -6.21226 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.503996 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3808 0.1602 0.0140 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9132 -1.9003 5.2149 -0.5882 0.0115 -0.3712 0.0017 -0.4902 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 0.3208 0.1658 0.3186 0.1487 0.3031 0.0123 0.3013 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09726 -3.25730 3.08894 -6.18620 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504356 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9459 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.8999 5.2147 -0.5879 0.0113 -0.3776 0.0017 -0.4905 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 0.3204 0.1662 0.3191 0.1494 0.3033 0.0123 0.3015 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09784 3.28406 3.11357 -6.21141 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504090 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9461 5.3808 0.1602 0.0140 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9132 -1.9003 5.2150 -0.5882 0.0115 -0.3711 0.0017 -0.4911 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 0.3217 0.1658 0.3190 0.1487 0.3033 0.0123 0.3012 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09856 3.25622 3.08596 -6.18453 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481414 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6397 -0.6873 0.1215 -0.1705 0.0027 -1.1929 0.0007 -1.5991 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: 0.0331 0.2446 3.6692 0.2846 0.0110 0.4020 0.0026 0.4134 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67529 -0.04987 -3.69507 7.37037 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481355 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7905 0.0137 0.0033 1.3122 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6397 -0.6875 0.1209 -0.1716 0.0027 -1.1968 0.0007 -1.5990 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: 0.0332 0.2430 3.6697 0.2812 0.0110 0.4008 0.0026 0.4128 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66602 -0.07807 -3.65581 7.32182 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481298 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7906 0.0137 0.0033 1.3123 1.3125 1.1947 0.0105 0.0010 0.0004 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: 1.6397 -0.6872 0.1219 -0.1699 0.0027 -1.1918 0.0007 -1.5977 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: 0.0331 0.2440 3.6687 0.2843 0.0110 0.4016 0.0026 0.4131 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67742 0.07821 -3.69563 7.37306 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481264 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7904 0.0137 0.0033 1.3121 1.3120 1.1953 0.0105 0.0010 0.0004 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: 1.6397 -0.6874 0.1206 -0.1719 0.0027 -1.1981 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 :EPH010: 0.0332 0.2446 3.6698 0.2816 0.0110 0.4013 0.0026 0.4130 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66533 0.05181 -3.65932 7.32466 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611798 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8958 0.0362 0.0092 1.3000 1.3000 1.3865 0.0073 0.0137 0.0183 0.0073 0.0073 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: 1.6321 -0.7970 0.2555 -0.1457 0.0069 -1.4914 0.0017 -2.2577 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: 0.0350 0.2781 3.6403 0.2936 0.0293 0.4485 0.0075 0.4159 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10486 8.35310 3.10430 -6.20916 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611823 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6672 3.8958 0.0362 0.0092 1.3000 1.3000 1.3866 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6321 -0.7970 0.2551 -0.1460 0.0069 -1.4917 0.0017 -2.2583 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: 0.0350 0.2780 3.6408 0.2935 0.0293 0.4486 0.0075 0.4161 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10519 8.35256 3.10434 -6.20953 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.033058 :SUM : SUM OF EIGENVALUES = -751.229805078 :XSUM : SUM OF EIGENVALUES = -751.736712565 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3436848293 Phidc= 94.0387171313 Eimp-TrlogGimp= -43.1423871137 Tr(Sigma*G)/2-Phidc= -50.6950323021 = 17.5637537527 sum_i Sigma_oo(i)*n(i)/2= 43.5832688747 *n/2= 44.2807740192 :EORB -29.8081318101 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 19.154274667 0.000000000 0.000000000 19.154274667 :1S 001: 1S -5586.623778515 Ry :2S 001: 2S -975.815601351 Ry :2PP001: 2P* -934.596021162 Ry :2P 001: 2P -814.951388539 Ry :3S 001: 3S -227.535339220 Ry :3PP001: 3P* -209.097644960 Ry :3P 001: 3P -182.898234496 Ry :3DD001: 3D* -152.169955959 Ry :3D 001: 3D -146.509249717 Ry :4S 001: 4S -47.830885089 Ry :4PP001: 4P* -40.054691453 Ry :4P 001: 4P -33.858215239 Ry :4DD001: 4D* -21.126694340 Ry :4D 001: 4D -19.976542352 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 17.242356337 0.000000000 0.000000000 -17.242356337 :1S 002: 1S -5586.623712505 Ry :2S 002: 2S -975.815544130 Ry :2PP002: 2P* -934.595961916 Ry :2P 002: 2P -814.951330616 Ry :3S 002: 3S -227.535298747 Ry :3PP002: 3P* -209.097603233 Ry :3P 002: 3P -182.898194592 Ry :3DD002: 3D* -152.169912946 Ry :3D 002: 3D -146.509207309 Ry :4S 002: 4S -47.830863987 Ry :4PP002: 4P* -40.054670330 Ry :4P 002: 4P -33.858195637 Ry :4DD002: 4D* -21.126674826 Ry :4D 002: 4D -19.976523291 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.280700241 0.000000000 0.000000000 -61.280700241 :1S 003: 1S -1169.798069725 Ry :2S 003: 2S -157.408776497 Ry :2PP003: 2P* -143.147019073 Ry :2P 003: 2P -138.119010740 Ry :3S 003: 3S -23.407774316 Ry :3PP003: 3P* -18.228996076 Ry :3P 003: 3P -17.458238119 Ry :3DD003: 3D* -8.371395682 Ry :3D 003: 3D -8.236903603 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 70.913836520 0.000000000 0.000000000 -70.913836520 :1S 004: 1S -1169.798070006 Ry :2S 004: 2S -157.408806861 Ry :2PP004: 2P* -143.147045891 Ry :2P 004: 2P -138.119038207 Ry :3S 004: 3S -23.407823636 Ry :3PP004: 3P* -18.229045572 Ry :3P 004: 3P -17.458288317 Ry :3DD004: 3D* -8.371447445 Ry :3D 004: 3D -8.236955628 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 60.729160893 0.000000000 0.000000000 -60.729160893 :1S 005: 1S -1169.797805415 Ry :2S 005: 2S -157.408525935 Ry :2PP005: 2P* -143.146766153 Ry :2P 005: 2P -138.118758222 Ry :3S 005: 3S -23.407548545 Ry :3PP005: 3P* -18.228770145 Ry :3P 005: 3P -17.458012873 Ry :3DD005: 3D* -8.371169922 Ry :3D 005: 3D -8.236678090 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 70.396730099 0.000000000 0.000000000 -70.396730099 :1S 006: 1S -1169.798117080 Ry :2S 006: 2S -157.408850427 Ry :2PP006: 2P* -143.147089795 Ry :2P 006: 2P -138.119082053 Ry :3S 006: 3S -23.407869003 Ry :3PP006: 3P* -18.229090843 Ry :3P 006: 3P -17.458333576 Ry :3DD006: 3D* -8.371492025 Ry :3D 006: 3D -8.237000195 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.269019036 0.000000000 0.000000000 -274.269019036 :1S 007: 1S -36.558679539 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.489338873 0.000000000 0.000000000 -273.489338873 :1S 008: 1S -36.558844847 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.286636128 0.000000000 0.000000000 -274.286636128 :1S 009: 1S -36.558611057 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.486855006 0.000000000 0.000000000 -273.486855006 :1S 010: 1S -36.558786095 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.690621562 153.928201295 -153.928311751 -1.179153807 :1S 011: 1S -36.613720941 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.677025376 153.919896485 -153.917752976 1.130558013 :1S 012: 1S -36.613720442 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980429 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.153497 0.000000 5496468.709888 5504170.863385 :RTO002: 2 7702.153919 0.000000 5496468.682771 5504170.836690 :RTO003: 3 163.910426 0.000000 72195.829200 72359.739627 :RTO004: 4 163.930310 0.000000 72195.827276 72359.757587 :RTO005: 5 163.907984 0.000000 72195.827804 72359.735787 :RTO006: 6 163.931713 0.000000 72195.827336 72359.759049 :RTO007: 7 15.099961 0.000000 304.081929 319.181890 :RTO008: 8 15.101183 0.000000 304.081795 319.182978 :RTO009: 9 15.099842 0.000000 304.081936 319.181777 :RTO010: 10 15.101273 0.000000 304.081820 319.183093 :RTO011: 11 14.906982 0.000000 304.063127 318.970109 :RTO012: 12 14.907261 0.000000 304.063146 318.970406 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3436911 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2665984 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2665694 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042498 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5038007 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041599 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038946 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814137 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4813546 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4812982 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4812640 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6117982 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6118235 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.03108 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3486288 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2623740 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2623784 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040443 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040370 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041486 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039069 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815810 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815356 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815721 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815303 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114333 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114340 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032733 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002448 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001618 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000400 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000305 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001868 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001708 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0002719 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0002627 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0004306 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0004502 :DIS : CHARGE DISTANCE ( 0.0032733 for atom 1 spin 1) 0.0006851 :BIG check (qbig,qrms,qtot) 0.109D-02 0.885D-03 0.685D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.794225223296012E-009 56 :PLANE: INTERSTITIAL TOTAL 102.90340 DISTAN 0.510D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.151D-01 % :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.220D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Bounds 0.215D-01 0.200D+00 0.676D+00 0.215D-01 :DIRM : MEMORY 8/8 RESCALE 2.198 RED 1.287 PRED 0.149 NEXT 0.148 :INFO : DMIXM and Projections 0.215D-01 0.148D+00 :DIRP : |BROYD|= 0.165D-02 |PRATT|= 0.321D-03 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.375D-02 |PRATT|= 0.878D-03 ANGLE= 36.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.021 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3470360 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2626426 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2626532 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040729 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5041021 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5040648 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038489 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815885 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815575 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815767 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815284 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114198 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6113829 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.57234476 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.587 0.000 0.000 -5.587 partial forces :FOR002: 2.ATOM 4.389 0.000 0.000 4.389 partial forces :FOR003: 3.ATOM 4.739 0.000 0.000 -4.739 partial forces :FOR004: 4.ATOM 4.924 0.000 0.000 -4.924 partial forces :FOR005: 5.ATOM 4.937 0.000 0.000 -4.937 partial forces :FOR006: 6.ATOM 5.112 0.000 0.000 -5.112 partial forces :FOR007: 7.ATOM 90.299 0.000 0.000 90.299 partial forces :FOR008: 8.ATOM 89.514 0.000 0.000 89.514 partial forces :FOR009: 9.ATOM 90.477 0.000 0.000 90.477 partial forces :FOR010: 10.ATOM 89.643 0.000 0.000 89.643 partial forces :FOR011: 11.ATOM 78.987 -55.853 55.849 0.534 partial forces :FOR012: 12.ATOM 78.945 -55.821 55.824 -0.267 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.587 partial forces :FCA002: 2.ATOM 0.000 0.000 4.389 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.739 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.924 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.937 partial forces :FCA006: 6.ATOM 0.000 0.000 -5.112 partial forces :FCA007: 7.ATOM 0.000 0.000 90.299 partial forces :FCA008: 8.ATOM 0.000 0.000 89.514 partial forces :FCA009: 9.ATOM 0.000 0.000 90.477 partial forces :FCA010: 10.ATOM 0.000 0.000 89.643 partial forces :FCA011: 11.ATOM -55.853 55.849 0.534 partial forces :FCA012: 12.ATOM -55.821 55.824 -0.267 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.586970928 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.388980208 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.739100176 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.924336063 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.936649211 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -5.111544155 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.299325845 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.513722266 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.476530489 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.643158037 partial forces :FGL011: 11.ATOM -55.853204058 55.848637576 0.534241576 partial forces :FGL012: 12.ATOM -55.820603887 55.823721828 -0.267263388 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83984E-01 :EFG001: EFG = -0.46055 *10**21 V / m**2 V20 TOT/SRF= -0.39885 -0.09834 V22 TOT/SRF= 0.00319 0.00004 V22M TOT/SRF= -0.00295 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23346 -0.00295 0.00000 0.23462 0.00000 0.00000 -0.00295 0.22709 0.00000 0.00000 0.22593 0.00000 0.00000 0.00000 -0.46055 0.00000 0.00000 -0.46055 MAIN DIRECTIONS OF THE EFG 1.0000 0.3912 0.0000 -0.3912 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 21.4 :ETA001: ASYMM. ETA = 0.01885 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83976E-01 :EFG002: EFG = -0.46039 *10**21 V / m**2 V20 TOT/SRF= -0.39871 -0.09835 V22 TOT/SRF= 0.00440 0.00001 V22M TOT/SRF= 0.00216 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23459 0.00216 0.00000 0.23510 0.00000 0.00000 0.00216 0.22580 0.00000 0.00000 0.22529 0.00000 0.00000 0.00000 -0.46039 0.00000 0.00000 -0.46039 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2328 0.0000 0.2328 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 13.1 :ETA002: ASYMM. ETA = 0.02129 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25192E+00 :EFG003: EFG = 6.42116 *10**21 V / m**2 V20 TOT/SRF= -5.39671 -0.03090 V22 TOT/SRF= -0.00894 -0.00006 V22M TOT/SRF= -3.30536 -0.02599 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10685 -3.30536 0.00000 -0.18958 0.00000 0.00000 -3.30536 3.12473 0.00000 0.00000 6.42116 0.00000 0.00000 0.00000 -6.23158 0.00000 0.00000 -6.23158 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9973 0.0000 0.9973 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 44.9 :ETA003: ASYMM. ETA = 0.94095 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25174E+00 :EFG004: EFG = 6.38243 *10**21 V / m**2 V20 TOT/SRF= -5.37723 -0.03093 V22 TOT/SRF= 0.00418 0.00006 V22M TOT/SRF= -3.27788 -0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10872 -3.27788 0.00000 6.38243 0.00000 0.00000 -3.27788 3.10036 0.00000 0.00000 -0.17334 0.00000 0.00000 0.00000 -6.20908 0.00000 0.00000 -6.20908 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 = 0.94568 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25184E+00 :EFG005: EFG = 6.42179 *10**21 V / m**2 V20 TOT/SRF= -5.39810 -0.03094 V22 TOT/SRF= -0.00784 -0.00007 V22M TOT/SRF= 3.30518 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10875 3.30518 0.00000 -0.18860 0.00000 0.00000 3.30518 3.12443 0.00000 0.00000 6.42179 0.00000 0.00000 0.00000 -6.23319 0.00000 0.00000 -6.23319 MAIN DIRECTIONS OF THE EFG 1.0000 0.9976 0.0000 -0.9976 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94126 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25155E+00 :EFG006: EFG = 6.38174 *10**21 V / m**2 V20 TOT/SRF= -5.37783 -0.03094 V22 TOT/SRF= 0.00649 0.00008 V22M TOT/SRF= 3.27684 0.02603 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11139 3.27684 0.00000 6.38174 0.00000 0.00000 3.27684 3.09840 0.00000 0.00000 -0.17196 0.00000 0.00000 0.00000 -6.20978 0.00000 0.00000 -6.20978 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9980 0.0000 0.9980 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94611 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69546E+00 :EFG007: EFG = 8.06022 *10**21 V / m**2 V20 TOT/SRF= 6.98035 0.56497 V22 TOT/SRF= 0.00743 0.00000 V22M TOT/SRF= -0.04972 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02268 -0.04972 0.00000 -3.97984 0.00000 0.00000 -0.04972 -4.03754 0.00000 0.00000 -4.08038 0.00000 0.00000 0.00000 8.06022 0.00000 0.00000 8.06022 MAIN DIRECTIONS OF THE EFG 1.0000 0.8617 0.0000 -0.8617 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.7 :ETA007: ASYMM. ETA = 0.01247 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69528E+00 :EFG008: EFG = 8.01090 *10**21 V / m**2 V20 TOT/SRF= 6.93764 0.56450 V22 TOT/SRF= -0.00293 0.00005 V22M TOT/SRF= -0.07858 -0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00838 -0.07858 0.00000 -4.08409 0.00000 0.00000 -0.07858 -4.00252 0.00000 0.00000 -3.92681 0.00000 0.00000 0.00000 8.01090 0.00000 0.00000 8.01090 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9634 0.0000 0.9634 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 43.9 :ETA008: ASYMM. ETA = 0.01963 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69537E+00 :EFG009: EFG = 8.05792 *10**21 V / m**2 V20 TOT/SRF= 6.97836 0.56491 V22 TOT/SRF= 0.00707 -0.00004 V22M TOT/SRF= 0.07890 0.00102 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02189 0.07890 0.00000 -3.94975 0.00000 0.00000 0.07890 -4.03602 0.00000 0.00000 -4.10817 0.00000 0.00000 0.00000 8.05792 0.00000 0.00000 8.05792 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9144 0.0000 0.9144 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.4 :ETA009: ASYMM. ETA = 0.01966 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69515E+00 :EFG010: EFG = 8.00874 *10**21 V / m**2 V20 TOT/SRF= 6.93577 0.56448 V22 TOT/SRF= -0.00134 0.00012 V22M TOT/SRF= 0.05177 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00571 0.05177 0.00000 -4.05615 0.00000 0.00000 0.05177 -4.00303 0.00000 0.00000 -3.95258 0.00000 0.00000 0.00000 8.00874 0.00000 0.00000 8.00874 MAIN DIRECTIONS OF THE EFG 1.0000 0.9744 0.0000 -0.9744 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.3 :ETA010: ASYMM. ETA = 0.01293 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54907E+00 :EFG011: EFG = 12.85128 *10**21 V / m**2 V20 TOT/SRF= -5.98919 -0.55148 V22 TOT/SRF= 0.00031 -0.00000 V22M TOT/SRF= 9.39334 0.95601 V21 TOT/SRF= 0.05690 0.00065 V21M TOT/SRF= -0.11183 -0.00151 3.45817 9.39334 0.05690 12.85128 0.00000 0.00000 9.39334 3.45755 -0.11183 0.00000 -5.92117 0.00000 0.05690 -0.11183 -6.91572 0.00000 0.00000 -6.93011 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0834 1.0000 -0.9995 0.0862 -0.0028 0.1696 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07851 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54903E+00 :EFG012: EFG = 12.85164 *10**21 V / m**2 V20 TOT/SRF= -5.99006 -0.55147 V22 TOT/SRF= 0.00037 -0.00000 V22M TOT/SRF= 9.39322 0.95600 V21 TOT/SRF= -0.05890 -0.00068 V21M TOT/SRF= 0.10945 0.00149 3.45873 9.39322 -0.05890 12.85164 0.00000 0.00000 9.39322 3.45800 0.10945 0.00000 -5.92063 0.00000 -0.05890 0.10945 -6.91672 0.00000 0.00000 -6.93101 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0832 1.0000 -0.9996 -0.0858 0.0026 -0.1690 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07862 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 22.749402857 0.000000000 0.000000000 -22.749402857 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 24.570666401 0.000000000 0.000000000 24.570666401 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.171552237 0.000000000 0.000000000 56.171552237 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 65.624483624 0.000000000 0.000000000 65.624483624 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.828441614 0.000000000 0.000000000 56.828441614 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 66.162118091 0.000000000 0.000000000 66.162118091 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.517050604 0.000000000 0.000000000 364.517050604 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.960756976 0.000000000 0.000000000 362.960756976 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.439696049 0.000000000 0.000000000 364.439696049 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.837014965 0.000000000 0.000000000 362.837014965 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.783221178 -209.850984437 209.859466502 1.359787957 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.720193821 -209.815355957 209.804436465 -1.577423592 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1231015E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1231015E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1231030E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1231030E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505970E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3505970E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502912E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502912E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505883E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3505883E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502771E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502771E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7463267E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7463267E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7487555E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7487555E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7463916E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7463916E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7488569E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7488569E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346900E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346900E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346860E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346860E-02 :DEN : DENSITY INTEGRAL = -154649.69648104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65282 0.65282 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05624 -1.05618 :VZERO:v0,v0c,v0x 0.18816 0.65282 -0.46466 v5,v5c,v5x 0.18816 0.65282 -0.46466 :VZERY:v0,v0c,v0x -1.99240 -1.05624 -0.93616 v5,v5c,v5x -1.99234 -1.05618 -0.93616 :VZERX:v0,v0c,v0x -0.09590 0.50963 -0.60553 v5,v5c,v5x -0.09590 0.50963 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3085 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 161 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1646 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 145 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6556 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 145 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3085 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 160 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1647 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 145 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6557 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 146 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0003: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 171 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9609 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0004: E( 1)= -0.5741 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 172 LOCAL ORBITAL :E1_0005: E( 1)= -0.5741 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 178 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9611 E(BOTTOM)= -2.426 E(TOP)= -1.497 3 4 169 LOCAL ORBITAL :E1_0006: E( 1)= -0.5744 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 179 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6343 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6345 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6345 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 201 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6347 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 201 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7350 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 201 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2721977 -6.2721959 -6.2721943 -6.2721941 -6.2718875 :EIG00006: -6.2718875 -6.2718868 -6.2718867 -3.6590069 -3.6590007 :EIG00011: -3.6589976 -3.6589947 -3.6589913 -3.6589904 -3.6589832 :EIG00016: -3.6589701 -3.6589170 -3.6589071 -3.6589000 -3.6588986 :EIG00021: -3.6588938 -3.6588867 -3.6588826 -3.6588804 -3.6573244 :EIG00026: -3.6572849 -3.6572758 -3.6572532 -3.6572075 -3.6572036 :EIG00031: -3.6571986 -3.6571768 -3.6512853 -3.6512831 -3.6512693 :EIG00036: -3.6512597 -3.6512014 -3.6511931 -3.6511803 -3.6511743 :EIG00041: -3.6503599 -3.6503491 -3.6503380 -3.6503371 -3.6503329 :EIG00046: -3.6503285 -3.6503276 -3.6503185 -3.6502800 -3.6502639 :EIG00051: -3.6502549 -3.6502530 -3.6502472 -3.6502444 -3.6502418 :EIG00056: -3.6502361 -3.6411102 -3.6411051 -3.6411026 -3.6410987 :EIG00061: -3.6410299 -3.6410268 -3.6410235 -3.6410179 -3.1012461 :EIG00066: -3.1012411 -3.1012195 -3.1012170 -3.1012072 -3.1012026 :EIG00071: -3.1011998 -3.1011979 -3.0998080 -3.0997986 -3.0997849 :EIG00076: -3.0997820 -3.0997814 -3.0997743 -3.0997637 -3.0997499 :EIG00081: -3.0899171 -3.0898980 -3.0898935 -3.0898906 -3.0898301 :EIG00086: -3.0898300 -3.0898165 -3.0898165 -1.9094727 -1.9091780 :EIG00091: -1.9086412 -1.9081838 -1.9053133 -1.9048625 -1.9043846 :EIG00096: -1.9043299 -1.9043011 -1.9042953 -1.9042149 -1.9039762 :EIG00101: -1.9031812 -1.9031810 -1.9031770 -1.9031769 -0.8798997 :EIG00106: -0.8790524 -0.8778702 -0.8770491 -0.8159462 -0.8159444 :EIG00111: -0.8158564 -0.8158534 -0.7858536 -0.7858235 -0.7857793 :EIG00116: -0.7857000 -0.7846863 -0.7846711 -0.7845730 -0.7845696 :EIG00121: -0.7255220 -0.7240032 -0.7192808 -0.7192696 -0.7191315 :EIG00126: -0.7178562 -0.7178553 -0.7109146 -0.7015917 -0.6987396 :EIG00131: -0.6987387 -0.6972085 -0.6972070 -0.6971875 -0.6955436 :EIG00136: -0.6949736 -0.6135327 -0.6135318 -0.6107784 -0.6107643 :EIG00141: -0.6059117 -0.6058870 -0.6002977 -0.6002791 -0.5956332 :EIG00146: -0.5956071 -0.5936856 -0.5936244 -0.5915094 -0.5913969 :EIG00151: -0.5899906 -0.5899305 -0.5873647 -0.5873036 -0.5852336 :EIG00156: -0.5851080 -0.5817408 -0.5813470 -0.5810502 -0.5791050 :EIG00161: -0.5756323 -0.5741164 -0.5716760 -0.5707764 -0.5706966 :EIG00166: -0.5703795 -0.5698540 -0.5688241 -0.5687023 -0.5680600 :EIG00171: -0.5678164 -0.5655471 -0.5649505 -0.5635541 -0.5634627 :EIG00176: -0.5622121 -0.5620725 -0.5617906 -0.5617650 -0.5610712 :EIG00181: -0.5489373 -0.5435697 -0.5433419 -0.5420913 -0.0298862 :EIG00186: -0.0298813 -0.0298534 -0.0298512 -0.0247043 -0.0247016 :EIG00191: -0.0246715 -0.0246589 0.0719163 0.0719180 0.0734362 :EIG00196: 0.0734506 0.1554064 0.1554191 0.1564195 0.1564674 :EIG00201: 0.1584023 0.1584423 0.1594287 0.1594363 0.1845031 :EIG00206: 0.1847371 0.1866785 0.1890150 0.1927127 0.1927141 :EIG00211: 0.1962262 0.1962270 0.2040731 0.2042901 0.2049271 :EIG00216: 0.2056666 0.2083230 0.2086803 0.2092543 0.2096926 :EIG00221: 0.2447703 0.2538320 0.2640818 0.2683563 0.2893232 :EIG00226: 0.2894738 0.2898140 0.2899944 0.2905356 0.2909193 :EIG00231: 0.2915594 0.2929834 0.3313693 0.3318826 0.3356322 :EIG00236: 0.3372336 0.3497555 0.3504508 0.3514915 0.3523888 :EIG00241: 0.3586764 0.3587064 0.3616469 0.3617756 0.3617857 :EIG00246: 0.3631285 0.3637930 0.3645130 0.3654382 0.3665928 :EIG00251: 0.3752893 0.3823656 0.3827771 0.3829593 0.3838599 :EIG00256: 0.3843411 0.3904446 0.3944001 0.3956998 0.3965725 :EIG00261: 0.3982841 0.3991695 0.4003565 0.4010983 0.4018965 :EIG00266: 0.4033686 0.4136182 0.4166026 0.4171064 0.4195568 :EIG00271: 0.4216462 0.4219936 0.4229771 0.4232353 0.4258681 :EIG00276: 0.4259263 0.4259951 0.4262340 0.4300002 0.4306898 :EIG00281: 0.4375584 0.4376005 0.4448105 0.4448304 0.5122883 :EIG00286: 0.5123633 0.5194348 0.5195919 0.5288271 0.5291193 :EIG00291: 0.5345175 0.5347655 0.5452772 0.5452799 0.5457928 :EIG00296: 0.5458238 0.6129794 0.6130425 0.6132108 0.6139162 :EIG00301: 0.6151584 0.6160489 0.6163218 0.6165583 0.6869144 :EIG00306: 0.6869224 0.6878249 0.6878510 0.7260988 0.7313277 :EIG00311: 0.7341883 0.7343360 0.7960809 0.8047653 0.8081039 :EIG00316: 0.8182264 0.8195515 0.8290636 0.8373427 0.8377280 :EIG00321: 0.8397447 0.8400384 0.8428777 0.8563985 0.8762656 :EIG00326: 0.8763033 0.8928237 0.8928963 0.9195180 0.9196283 :EIG00331: 0.9197134 0.9364448 0.9431577 0.9437272 0.9458535 :EIG00336: 0.9563655 0.9648462 0.9690886 0.9873450 0.9996921 :EIG00341: 0.9997711 0.9998418 1.0000887 1.0022136 1.0113734 :EIG00346: 1.0241552 1.0256762 1.0258962 1.0267593 1.0276740 :EIG00351: 1.0387329 1.0412468 1.0425032 1.0442295 1.0494957 :EIG00356: 1.0528678 1.0537342 1.0539939 1.0556796 1.0571051 :EIG00361: 1.0573139 1.0573547 1.0574258 1.0586633 1.0639053 :EIG00366: 1.0724622 1.0780851 1.0804029 1.0915078 1.0915994 :EIG00371: 1.1145582 1.1150578 1.1248596 1.1338614 1.1438380 :EIG00376: 1.1499017 1.1626300 1.1635840 1.1811890 1.1841831 :EIG00381: 1.1860118 1.1861157 1.1888624 1.1908697 1.1958756 :EIG00386: 1.1960962 1.2008529 1.2015043 1.2041181 1.2095259 :EIG00391: 1.2105348 1.2122654 1.2133022 1.2178593 1.2199417 :EIG00396: 1.2202308 1.2284378 1.2286944 1.2287720 1.2333996 :EIG00401: 1.2336219 1.2342206 1.2363752 1.2369555 1.2402097 :EIG00406: 1.2481937 1.2504563 1.2534430 1.2843088 1.2844548 :EIG00411: 1.3133208 1.3198499 1.3202616 1.3251693 1.3279298 :EIG00416: 1.3280905 1.3316098 1.3369332 1.3646130 1.3670458 :EIG00421: 1.3710623 1.3760467 1.3788007 1.3792564 1.3793482 :EIG00426: 1.4055872 1.4064781 1.4292858 1.4650604 1.4653057 :EIG00431: 1.4765364 1.4767903 1.4773363 1.4774333 1.4884097 :EIG00436: 1.4894379 1.4985912 1.5119645 1.5141889 1.5230135 :EIG00441: 1.5233453 1.5310769 1.5418049 1.5422884 1.5438467 :EIG00446: 1.5458427 1.5466844 1.5628326 1.5775903 1.5835155 :EIG00451: 1.5911828 1.5942499 1.6023482 1.6027744 1.6041577 :EIG00456: 1.6046041 1.6086965 1.6145173 1.6148629 1.6181994 :EIG00461: 1.6230973 1.6244808 1.6256953 1.6258024 1.6407001 :EIG00466: 1.6431090 1.6598962 1.6638389 1.6741173 1.6862277 :EIG00471: 1.6960329 1.6984064 1.7068051 1.7163185 1.7210033 :EIG00476: 1.7215817 1.7223555 1.7298293 1.7306692 1.7513008 :EIG00481: 1.7598015 1.7642982 1.7700454 1.8000754 1.8145364 :EIG00486: 1.8177744 1.8356593 1.8357503 1.8420283 1.8422469 :EIG00491: 1.8622809 1.8624706 1.8734295 1.8755140 1.8895869 :EIG00496: 1.9007636 1.9008073 1.9106309 1.9152869 1.9204442 :EIG00501: 1.9365992 1.9471968 1.9521790 1.9554697 1.9579599 :EIG00506: 1.9602982 1.9622863 1.9670408 1.9751741 1.9768789 :EIG00511: 1.9769772 2.0042361 2.0173767 2.0231622 2.0246636 :EIG00516: 2.0284435 2.0358773 2.0368494 2.0369293 2.0473810 :EIG00521: 2.0562710 2.0567802 2.0573216 2.0644124 2.0669636 :EIG00526: 2.0696561 2.0722571 2.0725006 2.0787146 2.0805380 :EIG00531: 2.0815268 2.0828786 2.0861125 2.0863532 2.0874105 :EIG00536: 2.0899051 2.0968755 2.0970738 2.1091144 2.1144383 :EIG00541: 2.1200250 2.1288736 2.1349904 2.1373886 2.1386987 :EIG00546: 2.1393026 2.1412276 2.1451290 2.1463645 2.1516344 :EIG00551: 2.1529014 2.1536657 2.1567139 2.1594129 2.1617080 :EIG00556: 2.1621020 2.1634950 2.1689355 2.1693577 2.1698430 :EIG00561: 2.1715728 2.1746566 2.1816411 2.1833908 2.1934853 :EIG00566: 2.1984161 2.1984614 2.2169532 2.2197855 2.2215150 :EIG00571: 2.2308930 2.2412679 2.2483027 2.2494221 2.2892301 :EIG00576: 2.2934028 2.2986104 2.3011530 2.3028547 2.3079233 :EIG00581: 2.3123560 2.3141744 2.3165204 2.3199128 2.3238687 :EIG00586: 2.3263673 2.3443466 2.3469098 2.3550182 2.3583286 :EIG00591: 2.3590590 2.3599437 2.3633142 2.3635294 2.3643415 :EIG00596: 2.3726160 2.3759871 2.3764054 2.3798341 2.3881488 :EIG00601: 2.3907079 2.3953456 2.4037080 2.4049794 2.4085003 :EIG00606: 2.4089673 2.4095005 2.4109451 2.4114848 2.4195103 :EIG00611: 2.4262114 2.4264904 2.4359859 2.4365030 2.4398653 :EIG00616: 2.4401203 2.4420608 2.4424565 2.4484145 2.4507726 :EIG00621: 2.4528731 2.4571228 2.4607229 2.4618336 2.4647843 :EIG00626: 2.4662088 2.4693409 2.4700241 2.4863627 2.4915620 :EIG00631: 2.4936586 2.4950572 2.4980438 2.5009806 2.5184187 :EIG00636: 2.5229291 2.5264821 2.5272566 2.5304666 2.5336200 :EIG00641: 2.5360240 2.5430151 2.5447515 2.5454710 2.5499289 :EIG00646: 2.5526435 2.5588395 2.5594896 2.5612984 2.5631179 :EIG00651: 2.5679209 2.5697089 2.5802310 2.5836294 2.5864074 :EIG00656: 2.5910148 2.6052202 2.6056034 2.6061641 2.6141160 :EIG00661: 2.6186023 2.6249710 2.6378046 2.6386496 2.6473956 :EIG00666: 2.6544415 2.6556983 2.6564842 2.6586384 2.6628210 :EIG00671: 2.6746077 2.6751860 2.6752320 2.6825013 2.6853966 :EIG00676: 2.6870006 2.6875858 2.6889719 2.7176796 2.7228968 :EIG00681: 2.7252738 2.7257550 2.7315817 2.7345102 2.7356415 :EIG00686: 2.7509988 2.7553607 2.7572218 2.7595412 2.7627313 :EIG00691: 2.7661897 2.7663218 2.7665438 2.7671601 2.7687036 :EIG00696: 2.7721938 2.7774466 2.7777974 2.7914538 2.7950979 :EIG00701: 2.7968088 2.8020085 2.8071845 2.8104264 2.8157742 :EIG00706: 2.8168402 2.8196350 2.8301595 2.8309401 2.8313396 :EIG00711: 2.8339689 2.8374187 2.8401999 2.8419975 2.8434915 :EIG00716: 2.8442316 2.8481960 2.8489417 2.8503139 2.8575353 :EIG00721: 2.8604033 2.8618095 2.8703999 2.8789352 2.8874883 :EIG00726: 2.8953634 2.8986353 2.8998610 2.9091528 2.9096093 :EIG00731: 2.9170450 2.9173641 2.9178005 2.9202595 2.9244865 :EIG00736: 2.9247375 2.9279331 2.9350300 2.9439202 2.9506870 :EIG00741: 2.9519843 2.9531856 2.9535082 2.9593198 2.9643520 :EIG00746: 2.9724760 2.9772712 2.9793523 2.9903041 2.9951675 :EIG00751: 3.0067789 3.0223806 3.0272043 3.0285161 3.0307372 :EIG00756: 3.0342885 3.0356035 3.0375145 3.0451233 3.0481839 :EIG00761: 3.0499811 3.0524648 3.0558383 3.0583049 3.0626655 :EIG00766: 3.0711472 3.0720934 3.0816116 3.0826408 3.0856452 :EIG00771: 3.0921850 3.0940281 3.0980817 3.1059798 3.1083207 :EIG00776: 3.1160340 3.1169746 3.1185175 3.1225410 3.1242233 :EIG00781: 3.1252631 3.1321305 3.1329264 3.1413792 3.1447832 :EIG00786: 3.1476883 3.1493971 3.1504293 3.1568578 3.1628451 :EIG00791: 3.1640136 3.1666771 3.1677839 3.1717327 3.1723111 :EIG00796: 3.1738883 3.1760727 3.1824931 3.1856120 3.1868248 :EIG00801: 3.1895046 3.1939949 3.1951099 3.2038614 3.2055441 :EIG00806: 3.2056440 3.2193655 3.2239309 3.2262993 3.2288390 :EIG00811: 3.2307808 3.2376588 3.2434110 3.2443500 3.2456033 :EIG00816: 3.2516542 3.2528770 3.2571574 3.2589020 3.2761346 :EIG00821: 3.2783134 3.2839911 3.2913050 3.2951217 3.2983066 :EIG00826: 3.3054253 3.3128767 3.3171210 3.3300487 3.3569326 :EIG00831: 3.3658876 3.3716757 3.3738957 3.3787889 3.3799182 :EIG00836: 3.3841454 3.3875533 3.3878949 3.3882458 3.3974511 :EIG00841: 3.4016065 3.4025256 3.4110759 3.4124035 3.4146015 :EIG00846: 3.4206478 3.4318010 3.4337367 3.4355567 3.4355672 :EIG00851: 3.4454874 3.4479185 3.4494733 3.4506959 3.4563285 :EIG00856: 3.4586748 3.4588249 3.4643882 3.4668210 3.4694449 :EIG00861: 3.4719458 3.4769617 3.4807141 3.4890321 3.4955930 :EIG00866: 3.4977279 3.5012578 3.5021962 3.5031604 3.5068924 :EIG00871: 3.5083681 3.5083790 3.5136015 3.5155613 3.5207091 :EIG00876: 3.5229835 3.5234691 3.5241549 3.5261020 3.5408225 :EIG00881: 3.5473378 3.5498427 3.5523391 3.5584529 3.5587909 :EIG00886: 3.5622855 3.5663850 3.5678121 3.5760021 3.5764966 :EIG00891: 3.5783088 3.5816188 3.5865140 3.5929581 3.5934336 :EIG00896: 3.6018020 3.6024708 3.6033660 3.6070157 3.6099973 :EIG00901: 3.6100654 3.6132487 3.6136795 3.6140400 3.6205179 :EIG00906: 3.6214376 3.6247416 3.6251518 3.6270099 3.6313875 :EIG00911: 3.6350444 3.6395583 3.6439598 3.6474360 3.6511869 :EIG00916: 3.6532526 3.6590503 3.6626152 3.6688575 3.6695396 :EIG00921: 3.6907493 3.6937277 3.6986491 3.7055137 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3.9640834 3.9665726 3.9675013 3.9732304 3.9742535 :EIG01011: 3.9765073 3.9785565 3.9811140 3.9815375 3.9824667 :EIG01016: 3.9924836 3.9943964 3.9982705 3.9992299 4.0174767 :EIG01021: 4.0187033 4.0192193 4.0219784 4.0236217 4.0264777 :EIG01026: 4.0293055 4.0339792 4.0363170 4.0458595 4.0500904 :EIG01031: 4.0511552 4.0521345 4.0579384 4.0624418 4.0631556 :EIG01036: 4.0675227 4.0743534 4.0748622 4.0821722 4.0843943 :EIG01041: 4.0863943 4.0875418 4.0878677 4.0911906 4.0946287 :EIG01046: 4.1040644 4.1075409 4.1097492 4.1106282 4.1106431 :EIG01051: 4.1177922 4.1254512 4.1288333 4.1346035 4.1443289 :EIG01056: 4.1462148 4.1493727 4.1547952 4.1594245 4.1656315 :EIG01061: 4.1704610 4.1746799 4.1802946 4.1821021 4.1839911 :EIG01066: 4.1900212 4.1920595 4.1954329 4.1978475 4.1986159 :EIG01071: 4.2051469 4.2095488 4.2141926 4.2159809 4.2201011 :EIG01076: 4.2207318 4.2212594 4.2380027 4.2496443 4.2499799 :EIG01081: 4.2590269 4.2646842 4.2660490 4.2702719 4.2728649 :EIG01086: 4.2765220 4.2771152 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1.2095228 1.2105628 1.2105628 1.2122511 1.2122511 1.2132977 1.2132977 1.2179114 1.2179114 1.2197843 1.2197843 1.2203634 1.2203634 1.2284551 1.2284551 1.2285144 1.2285144 1.2287448 1.2287448 1.2329639 1.2329639 1.2336605 1.2336605 1.2345761 1.2345761 1.2363870 1.2363870 1.2370947 1.2370947 1.2402263 1.2402263 1.2484010 1.2484010 1.2503902 1.2503902 1.2536675 1.2536675 1.2840571 1.2840571 1.2844451 1.2844451 1.3132977 1.3132977 1.3198684 1.3198684 1.3201624 1.3201624 1.3251876 1.3251876 1.3274236 1.3274236 1.3283264 1.3283264 1.3316202 1.3316202 1.3369859 1.3369859 1.3645498 1.3645498 1.3669492 1.3669492 1.3710661 1.3710661 1.3759619 1.3759619 1.3788283 1.3788283 1.3791094 1.3791094 1.3793790 1.3793790 1.4054498 1.4054498 1.4063574 1.4063574 1.4292718 1.4292718 1.4638760 1.4638760 1.4641108 1.4641108 1.4764981 1.4764981 1.4767608 1.4767608 1.4773971 1.4773971 1.4775051 1.4775051 1.4868855 1.4868855 1.4886298 1.4886298 1.4982366 1.4982366 ******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.264392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.056414.0457 1.0352 1.0352 1.0326 0.6820 1.2638 0.7047 1.2886 1.2887 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: 2.0256 -6.1662 5.8365 -3.0931 0.3531 -0.2484 14.0010 -3.6506 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 0.2204 0.1459 0.2426 4.7032 0.4449 0.0447 0.2737 QXX QXY QYY QZZ UP TO R :VZZ001: -0.02275 -0.00400 -0.03021 0.05295 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.264416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.056414.0457 1.0352 1.0352 1.0326 0.6820 1.2638 0.7047 1.2886 1.2887 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: 2.0255 -6.1662 5.8364 -3.0931 0.3528 -0.2486 14.0010 -3.6507 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 0.2201 0.1459 0.2426 4.7036 0.4449 0.0447 0.2733 QXX QXY QYY QZZ UP TO R :VZZ002: -0.02015 0.00263 -0.03122 0.05137 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504368 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9132 -1.9000 5.2131 -0.5881 0.0107 -0.3995 0.0016 -0.5121 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 0.3190 0.1678 0.3213 0.1500 0.3052 0.0124 0.3032 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09715 -3.28422 3.11461 -6.21176 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.503975 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3807 0.1602 0.0140 1.7681 1.7679 1.7307 0.0456 0.0360 0.0194 0.0319 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: 1.9132 -1.9001 5.2134 -0.5882 0.0111 -0.3858 0.0017 -0.5089 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 0.3182 0.1674 0.3214 0.1492 0.3042 0.0124 0.3031 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09698 -3.25748 3.08924 -6.18621 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504432 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9132 -1.9001 5.2132 -0.5882 0.0107 -0.3992 0.0016 -0.5114 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 0.3189 0.1677 0.3213 0.1501 0.3051 0.0124 0.3033 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09968 3.28426 3.11554 -6.21523 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504135 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3808 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9132 -1.9004 5.2135 -0.5885 0.0111 -0.3857 0.0017 -0.5095 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 0.3181 0.1673 0.3217 0.1492 0.3043 0.0124 0.3029 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10039 3.25642 3.08765 -6.18803 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481436 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6871 0.1067 -0.1917 0.0028 -1.1599 0.0007 -1.5593 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0328 0.2394 3.6840 0.2870 0.0109 0.4085 0.0026 0.4205 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67606 -0.04999 -3.69623 7.37229 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481310 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7905 0.0137 0.0033 1.3122 1.3120 1.1954 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1123 -0.1832 0.0028 -1.1618 0.0007 -1.5550 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: 0.0329 0.2358 3.6782 0.2832 0.0109 0.4081 0.0026 0.4206 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66743 -0.07796 -3.65684 7.32427 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481567 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3123 1.3126 1.1949 0.0105 0.0010 0.0004 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: 1.6400 -0.6872 0.1066 -0.1919 0.0028 -1.1608 0.0007 -1.5604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0329 0.2392 3.6843 0.2868 0.0109 0.4083 0.0026 0.4204 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67405 0.07819 -3.69255 7.36660 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481516 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7907 0.0137 0.0033 1.3122 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6400 -0.6874 0.1128 -0.1825 0.0028 -1.1616 0.0007 -1.5545 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: 0.0329 0.2362 3.6779 0.2836 0.0109 0.4083 0.0026 0.4206 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66252 0.05188 -3.65623 7.31876 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611877 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8959 0.0362 0.0092 1.3000 1.3000 1.3866 0.0073 0.0137 0.0183 0.0073 0.0073 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: 1.6321 -0.7969 0.2303 -0.1586 0.0075 -1.3831 0.0018 -2.1212 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: 0.0350 0.2733 3.6656 0.2925 0.0287 0.4474 0.0074 0.4109 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10447 8.35146 3.10383 -6.20830 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.612016 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6672 3.8961 0.0362 0.0092 1.3000 1.3001 1.3866 0.0073 0.0137 0.0183 0.0073 0.0073 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: 1.6322 -0.7969 0.2302 -0.1587 0.0075 -1.3831 0.0018 -2.1208 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: 0.0350 0.2728 3.6659 0.2922 0.0287 0.4474 0.0074 0.4109 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10521 8.35149 3.10446 -6.20967 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.017767 :SUM : SUM OF EIGENVALUES = -751.182904118 :XSUM : SUM OF EIGENVALUES = -751.715595129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3453458802 Phidc= 94.0437395927 Eimp-TrlogGimp= -43.1080473521 Tr(Sigma*G)/2-Phidc= -50.6983937126 = 17.5641446796 sum_i Sigma_oo(i)*n(i)/2= 43.5858292378 *n/2= 44.2841246224 :EORB -29.8101082831 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 18.013782622 0.000000000 0.000000000 18.013782622 :1S 001: 1S -5586.623367404 Ry :2S 001: 2S -975.815192660 Ry :2PP001: 2P* -934.595611426 Ry :2P 001: 2P -814.950979446 Ry :3S 001: 3S -227.534946410 Ry :3PP001: 3P* -209.097250773 Ry :3P 001: 3P -182.897842655 Ry :3DD001: 3D* -152.169560143 Ry :3D 001: 3D -146.508854600 Ry :4S 001: 4S -47.830534184 Ry :4PP001: 4P* -40.054341147 Ry :4P 001: 4P -33.857870936 Ry :4DD001: 4D* -21.126351715 Ry :4D 001: 4D -19.976201663 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 19.062864476 0.000000000 0.000000000 -19.062864476 :1S 002: 1S -5586.623482640 Ry :2S 002: 2S -975.815315804 Ry :2PP002: 2P* -934.595732744 Ry :2P 002: 2P -814.951101932 Ry :3S 002: 3S -227.535075955 Ry :3PP002: 3P* -209.097380350 Ry :3P 002: 3P -182.897971507 Ry :3DD002: 3D* -152.169689650 Ry :3D 002: 3D -146.508984084 Ry :4S 002: 4S -47.830626283 Ry :4PP002: 4P* -40.054432354 Ry :4P 002: 4P -33.857955319 Ry :4DD002: 4D* -21.126434085 Ry :4D 002: 4D -19.976281899 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 60.978682334 0.000000000 0.000000000 -60.978682334 :1S 003: 1S -1169.797980223 Ry :2S 003: 2S -157.408690728 Ry :2PP003: 2P* -143.146932688 Ry :2P 003: 2P -138.118924460 Ry :3S 003: 3S -23.407694541 Ry :3PP003: 3P* -18.228916266 Ry :3P 003: 3P -17.458158478 Ry :3DD003: 3D* -8.371315958 Ry :3D 003: 3D -8.236823940 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 70.594208751 0.000000000 0.000000000 -70.594208751 :1S 004: 1S -1169.797920786 Ry :2S 004: 2S -157.408664984 Ry :2PP004: 2P* -143.146902781 Ry :2P 004: 2P -138.118895307 Ry :3S 004: 3S -23.407693782 Ry :3PP004: 3P* -18.228915643 Ry :3P 004: 3P -17.458158721 Ry :3DD004: 3D* -8.371317668 Ry :3D 004: 3D -8.236825973 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.476266459 0.000000000 0.000000000 -61.476266459 :1S 005: 1S -1169.798043993 Ry :2S 005: 2S -157.408756048 Ry :2PP005: 2P* -143.146997664 Ry :2P 005: 2P -138.118989494 Ry :3S 005: 3S -23.407764858 Ry :3PP005: 3P* -18.228986528 Ry :3P 005: 3P -17.458228861 Ry :3DD005: 3D* -8.371386072 Ry :3D 005: 3D -8.236894096 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 70.997526265 0.000000000 0.000000000 -70.997526265 :1S 006: 1S -1169.798304319 Ry :2S 006: 2S -157.409033661 Ry :2PP006: 2P* -143.147273640 Ry :2P 006: 2P -138.119265794 Ry :3S 006: 3S -23.408047222 Ry :3PP006: 3P* -18.229269069 Ry :3P 006: 3P -17.458511646 Ry :3DD006: 3D* -8.371670022 Ry :3D 006: 3D -8.237178134 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.251959533 0.000000000 0.000000000 -274.251959533 :1S 007: 1S -36.558617514 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.470455573 0.000000000 0.000000000 -273.470455573 :1S 008: 1S -36.558746735 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.207104253 0.000000000 0.000000000 -274.207104253 :1S 009: 1S -36.558738973 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.408092295 0.000000000 0.000000000 -273.408092295 :1S 010: 1S -36.558928153 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.780932760 153.990613060 -153.994386677 -1.074539668 :1S 011: 1S -36.613673514 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.762709120 153.982090598 -153.976540815 1.156778815 :1S 012: 1S -36.613750996 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980429 :CINT Core integral, Spin Up atom 4 27.99980427 :CINT Core integral, Spin Up atom 5 27.99980429 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.032858 0.000000 5496468.662358 5504170.695216 :RTO002: 2 7702.076749 0.000000 5496468.693912 5504170.770661 :RTO003: 3 163.909881 0.000000 72195.828850 72359.738731 :RTO004: 4 163.929022 0.000000 72195.826584 72359.755606 :RTO005: 5 163.909929 0.000000 72195.828614 72359.738542 :RTO006: 6 163.932810 0.000000 72195.827665 72359.760474 :RTO007: 7 15.099795 0.000000 304.081917 319.181712 :RTO008: 8 15.100840 0.000000 304.081767 319.182607 :RTO009: 9 15.100046 0.000000 304.081922 319.181969 :RTO010: 10 15.101050 0.000000 304.081820 319.182870 :RTO011: 11 14.906915 0.000000 304.063130 318.970045 :RTO012: 12 14.907169 0.000000 304.063202 318.970371 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3409883 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2643788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2644025 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5041723 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5037792 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042362 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5039390 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814363 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4813100 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815672 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815156 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6118771 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6120158 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.01508 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3470360 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2626426 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2626532 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040729 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5041021 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5040648 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038489 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815885 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815575 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815767 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815284 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114198 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6113829 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013178 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013728 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001436 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002566 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0001749 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000963 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001689 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0002637 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000655 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000482 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0005563 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0007690 :DIS : CHARGE DISTANCE ( 0.0013728 for atom 2 spin 1) 0.0004685 :BIG check (qbig,qrms,qtot) 0.458D-03 0.449D-03 0.468D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.590014139704250E-009 56 :PLANE: INTERSTITIAL TOTAL 102.90147 DISTAN 0.326D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.778D-02 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.223D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Bounds 0.401D-01 0.200D+00 0.421D+00 0.401D-01 :DIRM : MEMORY 8/8 RESCALE 2.231 RED 0.535 PRED 0.148 NEXT 0.237 :INFO : DMIXM and Projections 0.401D-01 0.237D+00 :DIRP : |BROYD|= 0.153D-02 |PRATT|= 0.389D-03 ANGLE= 162.1 DEGREES :DIRB : |BROYD|= 0.343D-02 |PRATT|= 0.880D-03 ANGLE= 141.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3498407 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2623710 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2623774 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040105 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040421 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041453 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038636 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815611 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815076 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815252 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814927 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114134 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114082 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.57951631 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 4.736 0.000 0.000 -4.736 partial forces :FOR002: 2.ATOM 5.508 0.000 0.000 5.508 partial forces :FOR003: 3.ATOM 4.807 0.000 0.000 -4.807 partial forces :FOR004: 4.ATOM 4.970 0.000 0.000 -4.970 partial forces :FOR005: 5.ATOM 4.648 0.000 0.000 -4.648 partial forces :FOR006: 6.ATOM 4.835 0.000 0.000 -4.835 partial forces :FOR007: 7.ATOM 90.265 0.000 0.000 90.265 partial forces :FOR008: 8.ATOM 89.490 0.000 0.000 89.490 partial forces :FOR009: 9.ATOM 90.233 0.000 0.000 90.233 partial forces :FOR010: 10.ATOM 89.429 0.000 0.000 89.429 partial forces :FOR011: 11.ATOM 79.002 -55.860 55.865 0.285 partial forces :FOR012: 12.ATOM 78.957 -55.833 55.828 -0.421 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -4.736 partial forces :FCA002: 2.ATOM 0.000 0.000 5.508 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.807 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.970 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.648 partial forces :FCA006: 6.ATOM 0.000 0.000 -4.835 partial forces :FCA007: 7.ATOM 0.000 0.000 90.265 partial forces :FCA008: 8.ATOM 0.000 0.000 89.490 partial forces :FCA009: 9.ATOM 0.000 0.000 90.233 partial forces :FCA010: 10.ATOM 0.000 0.000 89.429 partial forces :FCA011: 11.ATOM -55.860 55.865 0.285 partial forces :FCA012: 12.ATOM -55.833 55.828 -0.421 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -4.735620235 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 5.507801925 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.807130097 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.969725127 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.647824845 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -4.835408174 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.265091071 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.490301403 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.232591796 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.428922670 partial forces :FGL011: 11.ATOM -55.860371377 55.865079825 0.285248289 partial forces :FGL012: 12.ATOM -55.833265359 55.827895650 -0.420644777 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE175:175. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.84073E-01 :EFG001: EFG = -0.51755 *10**21 V / m**2 V20 TOT/SRF= -0.44821 -0.09860 V22 TOT/SRF= 0.00316 0.00003 V22M TOT/SRF= -0.00308 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26194 -0.00308 0.00000 0.26319 0.00000 0.00000 -0.00308 0.25562 0.00000 0.00000 0.25436 0.00000 0.00000 0.00000 -0.51755 0.00000 0.00000 -0.51755 MAIN DIRECTIONS OF THE EFG 1.0000 0.4067 0.0000 -0.4067 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 22.1 :ETA001: ASYMM. ETA = 0.01705 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.84073E-01 :EFG002: EFG = -0.51785 *10**21 V / m**2 V20 TOT/SRF= -0.44847 -0.09860 V22 TOT/SRF= 0.00435 0.00001 V22M TOT/SRF= 0.00246 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26327 0.00246 0.00000 0.26392 0.00000 0.00000 0.00246 0.25457 0.00000 0.00000 0.25392 0.00000 0.00000 0.00000 -0.51785 0.00000 0.00000 -0.51785 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2633 0.0000 0.2633 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 14.8 :ETA002: ASYMM. ETA = 0.01931 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25187E+00 :EFG003: EFG = 6.42129 *10**21 V / m**2 V20 TOT/SRF= -5.39660 -0.03090 V22 TOT/SRF= -0.00873 -0.00006 V22M TOT/SRF= -3.30556 -0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10700 -3.30556 0.00000 -0.18984 0.00000 0.00000 -3.30556 3.12446 0.00000 0.00000 6.42129 0.00000 0.00000 0.00000 -6.23145 0.00000 0.00000 -6.23145 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 = 0.94087 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25169E+00 :EFG004: EFG = 6.38260 *10**21 V / m**2 V20 TOT/SRF= -5.37704 -0.03092 V22 TOT/SRF= 0.00395 0.00007 V22M TOT/SRF= -3.27817 -0.02605 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10838 -3.27817 0.00000 6.38260 0.00000 0.00000 -3.27817 3.10049 0.00000 0.00000 -0.17374 0.00000 0.00000 0.00000 -6.20887 0.00000 0.00000 -6.20887 MAIN DIRECTIONS OF THE EFG 1.0000 0.9988 0.0000 -0.9988 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94556 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25199E+00 :EFG005: EFG = 6.42192 *10**21 V / m**2 V20 TOT/SRF= -5.39807 -0.03090 V22 TOT/SRF= -0.00774 -0.00007 V22M TOT/SRF= 3.30533 0.02601 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10883 3.30533 0.00000 -0.18877 0.00000 0.00000 3.30533 3.12431 0.00000 0.00000 6.42192 0.00000 0.00000 0.00000 -6.23315 0.00000 0.00000 -6.23315 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94121 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25167E+00 :EFG006: EFG = 6.38179 *10**21 V / m**2 V20 TOT/SRF= -5.37757 -0.03091 V22 TOT/SRF= 0.00637 0.00008 V22M TOT/SRF= 3.27704 0.02604 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11111 3.27704 0.00000 6.38179 0.00000 0.00000 3.27704 3.09837 0.00000 0.00000 -0.17231 0.00000 0.00000 0.00000 -6.20948 0.00000 0.00000 -6.20948 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9981 0.0000 0.9981 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94600 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69542E+00 :EFG007: EFG = 8.06024 *10**21 V / m**2 V20 TOT/SRF= 6.98037 0.56498 V22 TOT/SRF= 0.00730 -0.00000 V22M TOT/SRF= -0.04954 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02281 -0.04954 0.00000 -3.98004 0.00000 0.00000 -0.04954 -4.03742 0.00000 0.00000 -4.08020 0.00000 0.00000 0.00000 8.06024 0.00000 0.00000 8.06024 MAIN DIRECTIONS OF THE EFG 1.0000 0.8634 0.0000 -0.8634 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 40.8 :ETA007: ASYMM. ETA = 0.01243 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69522E+00 :EFG008: EFG = 8.01065 *10**21 V / m**2 V20 TOT/SRF= 6.93743 0.56452 V22 TOT/SRF= -0.00280 0.00006 V22M TOT/SRF= -0.07852 -0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00813 -0.07852 0.00000 -4.08389 0.00000 0.00000 -0.07852 -4.00252 0.00000 0.00000 -3.92676 0.00000 0.00000 0.00000 8.01065 0.00000 0.00000 8.01065 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9649 0.0000 0.9649 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.0 :ETA008: ASYMM. ETA = 0.01962 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69548E+00 :EFG009: EFG = 8.05756 *10**21 V / m**2 V20 TOT/SRF= 6.97805 0.56495 V22 TOT/SRF= 0.00690 -0.00005 V22M TOT/SRF= 0.07887 0.00101 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02189 0.07887 0.00000 -3.94961 0.00000 0.00000 0.07887 -4.03568 0.00000 0.00000 -4.10795 0.00000 0.00000 0.00000 8.05756 0.00000 0.00000 8.05756 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9164 0.0000 0.9164 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 42.5 :ETA009: ASYMM. ETA = 0.01965 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69527E+00 :EFG010: EFG = 8.00819 *10**21 V / m**2 V20 TOT/SRF= 6.93529 0.56453 V22 TOT/SRF= -0.00115 0.00013 V22M TOT/SRF= 0.05164 0.00088 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00524 0.05164 0.00000 -4.05575 0.00000 0.00000 0.05164 -4.00294 0.00000 0.00000 -3.95244 0.00000 0.00000 0.00000 8.00819 0.00000 0.00000 8.00819 MAIN DIRECTIONS OF THE EFG 1.0000 0.9780 0.0000 -0.9780 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.4 :ETA010: ASYMM. ETA = 0.01290 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54904E+00 :EFG011: EFG = 12.85315 *10**21 V / m**2 V20 TOT/SRF= -5.99380 -0.55170 V22 TOT/SRF= 0.00031 -0.00000 V22M TOT/SRF= 9.39255 0.95615 V21 TOT/SRF= 0.05746 0.00067 V21M TOT/SRF= -0.11155 -0.00152 3.46083 9.39255 0.05746 12.85315 0.00000 0.00000 9.39255 3.46022 -0.11155 0.00000 -5.91780 0.00000 0.05746 -0.11155 -6.92105 0.00000 0.00000 -6.93536 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0829 1.0000 -0.9995 0.0856 -0.0027 0.1684 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07917 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54902E+00 :EFG012: EFG = 12.85369 *10**21 V / m**2 V20 TOT/SRF= -5.99482 -0.55169 V22 TOT/SRF= 0.00037 -0.00000 V22M TOT/SRF= 9.39252 0.95614 V21 TOT/SRF= -0.05947 -0.00069 V21M TOT/SRF= 0.10918 0.00150 3.46148 9.39252 -0.05947 12.85369 0.00000 0.00000 9.39252 3.46074 0.10918 0.00000 -5.91726 0.00000 -0.05947 0.10918 -6.92222 0.00000 0.00000 -6.93643 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0826 1.0000 -0.9996 -0.0852 0.0025 -0.1678 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07929 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 25.211179321 0.000000000 0.000000000 -25.211179321 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 23.076610564 0.000000000 0.000000000 23.076610564 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.628645864 0.000000000 0.000000000 56.628645864 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.121788634 0.000000000 0.000000000 66.121788634 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 56.182257990 0.000000000 0.000000000 56.182257990 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 65.588474587 0.000000000 0.000000000 65.588474587 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.401946002 0.000000000 0.000000000 364.401946002 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.820847325 0.000000000 0.000000000 362.820847325 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.580909028 0.000000000 0.000000000 364.580909028 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.921161939 0.000000000 0.000000000 362.921161939 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.748871994 -209.834894935 209.825370780 1.588607595 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.671281847 -209.773056950 209.779248054 -1.334592289 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230959E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1230959E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230961E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1230961E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506063E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506063E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502938E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3502938E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3506087E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3506087E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502873E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3502873E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7463683E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7463683E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7487918E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7487918E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7464473E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7464473E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7489075E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7489075E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346932E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346932E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346910E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346910E-02 :DEN : DENSITY INTEGRAL = -154649.58932858 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65277 0.65277 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05628 -1.05621 :VZERO:v0,v0c,v0x 0.18811 0.65277 -0.46466 v5,v5c,v5x 0.18811 0.65277 -0.46466 :VZERY:v0,v0c,v0x -1.99245 -1.05628 -0.93617 v5,v5c,v5x -1.99239 -1.05621 -0.93617 :VZERX:v0,v0c,v0x -0.09589 0.50965 -0.60553 v5,v5c,v5x -0.09589 0.50965 -0.60553 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3087 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 144 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6559 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3087 E(BOTTOM)= -6.492 E(TOP)= -6.125 4 5 160 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1648 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 146 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6559 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 143 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.546 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0003: E( 1)= -0.5741 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 176 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9609 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9607 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0005: E( 1)= -0.5739 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 175 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 174 LOCAL ORBITAL :E1_0006: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 204 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6344 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 199 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 200 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7350 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 203 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2724020 -6.2724002 -6.2723986 -6.2723984 -6.2720922 :EIG00006: -6.2720922 -6.2720915 -6.2720914 -3.6592160 -3.6592149 :EIG00011: -3.6592134 -3.6592130 -3.6592053 -3.6592031 -3.6591890 :EIG00016: -3.6591795 -3.6591654 -3.6591640 -3.6591486 -3.6591436 :EIG00021: -3.6591407 -3.6591403 -3.6591284 -3.6591255 -3.6575112 :EIG00026: -3.6574605 -3.6574468 -3.6574289 -3.6574285 -3.6574227 :EIG00031: -3.6574215 -3.6574082 -3.6514819 -3.6514775 -3.6514538 :EIG00036: -3.6514528 -3.6514390 -3.6514382 -3.6514113 -3.6514110 :EIG00041: -3.6505482 -3.6505468 -3.6505375 -3.6505356 -3.6505289 :EIG00046: -3.6505254 -3.6505198 -3.6505178 -3.6505132 -3.6505069 :EIG00051: -3.6504961 -3.6504941 -3.6504859 -3.6504824 -3.6504809 :EIG00056: -3.6504797 -3.6413053 -3.6413025 -3.6412913 -3.6412854 :EIG00061: -3.6412771 -3.6412758 -3.6412737 -3.6412581 -3.1014579 :EIG00066: -3.1014529 -3.1014314 -3.1014289 -3.1014188 -3.1014140 :EIG00071: -3.1014124 -3.1014102 -3.1000199 -3.1000108 -3.0999964 :EIG00076: -3.0999946 -3.0999935 -3.0999867 -3.0999758 -3.0999621 :EIG00081: -3.0900579 -3.0900387 -3.0900342 -3.0900313 -3.0899712 :EIG00086: -3.0899712 -3.0899577 -3.0899577 -1.9094315 -1.9091294 :EIG00091: -1.9086188 -1.9081543 -1.9052728 -1.9048135 -1.9043771 :EIG00096: -1.9042986 -1.9042578 -1.9042521 -1.9041622 -1.9039390 :EIG00101: -1.9031500 -1.9031499 -1.9031416 -1.9031411 -0.8799200 :EIG00106: -0.8790730 -0.8778913 -0.8770705 -0.8159704 -0.8159686 :EIG00111: -0.8158807 -0.8158777 -0.7858651 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0.4216507 0.4219943 0.4229820 0.4232368 0.4258727 :EIG00276: 0.4259376 0.4260006 0.4262411 0.4300084 0.4306987 :EIG00281: 0.4375682 0.4376094 0.4448188 0.4448394 0.5122467 :EIG00286: 0.5123224 0.5193923 0.5195501 0.5287829 0.5290755 :EIG00291: 0.5344721 0.5347204 0.5451266 0.5451293 0.5456425 :EIG00296: 0.5456734 0.6129055 0.6129666 0.6131364 0.6138411 :EIG00301: 0.6150820 0.6159728 0.6162443 0.6164809 0.6867780 :EIG00306: 0.6867860 0.6876887 0.6877146 0.7260307 0.7312510 :EIG00311: 0.7341052 0.7342512 0.7961195 0.8048038 0.8081157 :EIG00316: 0.8182475 0.8195880 0.8290658 0.8372834 0.8377571 :EIG00321: 0.8396849 0.8399795 0.8428531 0.8564325 0.8762922 :EIG00326: 0.8763299 0.8928500 0.8929226 0.9195518 0.9196541 :EIG00331: 0.9197398 0.9364782 0.9431851 0.9437547 0.9458697 :EIG00336: 0.9563978 0.9648650 0.9691202 0.9873642 0.9997175 :EIG00341: 0.9997964 0.9998671 1.0001142 1.0022223 1.0113911 :EIG00346: 1.0241582 1.0255655 1.0257855 1.0266488 1.0275562 :EIG00351: 1.0387527 1.0412672 1.0425296 1.0442527 1.0495091 :EIG00356: 1.0528968 1.0537624 1.0540182 1.0556973 1.0571289 :EIG00361: 1.0573379 1.0573789 1.0574492 1.0586987 1.0639361 :EIG00366: 1.0724883 1.0780828 1.0804261 1.0915230 1.0916133 :EIG00371: 1.1145748 1.1150724 1.1248916 1.1338917 1.1438661 :EIG00376: 1.1499295 1.1626503 1.1636034 1.1812138 1.1842063 :EIG00381: 1.1860672 1.1861049 1.1888860 1.1908941 1.1959002 :EIG00386: 1.1961205 1.2008752 1.2015263 1.2041478 1.2095598 :EIG00391: 1.2105688 1.2123004 1.2133362 1.2178767 1.2199731 :EIG00396: 1.2202598 1.2284617 1.2287261 1.2288035 1.2334288 :EIG00401: 1.2336510 1.2342465 1.2363937 1.2369639 1.2402348 :EIG00406: 1.2482125 1.2504798 1.2534669 1.2843300 1.2844749 :EIG00411: 1.3133048 1.3198695 1.3202814 1.3251893 1.3279492 :EIG00416: 1.3281121 1.3316003 1.3369530 1.3646357 1.3670683 :EIG00421: 1.3710625 1.3760692 1.3788215 1.3792791 1.3793689 :EIG00426: 1.4056123 1.4065032 1.4292947 1.4650842 1.4653294 :EIG00431: 1.4764917 1.4767453 1.4772909 1.4773879 1.4884342 :EIG00436: 1.4894607 1.4985894 1.5119895 1.5142140 1.5230385 :EIG00441: 1.5233703 1.5310812 1.5418049 1.5422933 1.5438485 :EIG00446: 1.5458434 1.5467001 1.5628268 1.5775947 1.5835297 :EIG00451: 1.5911973 1.5942642 1.6023382 1.6027770 1.6041545 :EIG00456: 1.6045917 1.6086758 1.6144960 1.6148468 1.6181820 :EIG00461: 1.6230757 1.6244614 1.6256827 1.6257890 1.6407020 :EIG00466: 1.6431120 1.6598970 1.6638393 1.6741306 1.6862390 :EIG00471: 1.6960414 1.6984156 1.7068144 1.7163338 1.7210171 :EIG00476: 1.7215988 1.7223707 1.7298383 1.7306913 1.7513083 :EIG00481: 1.7598135 1.7643090 1.7700579 1.8000896 1.8145452 :EIG00486: 1.8177848 1.8356635 1.8357551 1.8420350 1.8422537 :EIG00491: 1.8622914 1.8624817 1.8734376 1.8755200 1.8895971 :EIG00496: 1.9007821 1.9008251 1.9106409 1.9152957 1.9204524 :EIG00501: 1.9366046 1.9472065 1.9521883 1.9554738 1.9579661 :EIG00506: 1.9603029 1.9622916 1.9670434 1.9751823 1.9768879 :EIG00511: 1.9769871 2.0042592 2.0173992 2.0231720 2.0246745 :EIG00516: 2.0284509 2.0358903 2.0368595 2.0369530 2.0474044 :EIG00521: 2.0562807 2.0567889 2.0573478 2.0644285 2.0669856 :EIG00526: 2.0696770 2.0722723 2.0725099 2.0787367 2.0805546 :EIG00531: 2.0815437 2.0829024 2.0861196 2.0863762 2.0874291 :EIG00536: 2.0899143 2.0968948 2.0970963 2.1091286 2.1144555 :EIG00541: 2.1200228 2.1288706 2.1349888 2.1373995 2.1387118 :EIG00546: 2.1393149 2.1412361 2.1451422 2.1463647 2.1516413 :EIG00551: 2.1529169 2.1536561 2.1567340 2.1594278 2.1616865 :EIG00556: 2.1621211 2.1635100 2.1689458 2.1693692 2.1698690 :EIG00561: 2.1715850 2.1746668 2.1816488 2.1833953 2.1935058 :EIG00566: 2.1984208 2.1984636 2.2169746 2.2197937 2.2215225 :EIG00571: 2.2308979 2.2412937 2.2483191 2.2494385 2.2892519 :EIG00576: 2.2934156 2.2986276 2.3011678 2.3028725 2.3079376 :EIG00581: 2.3123705 2.3141910 2.3165352 2.3199259 2.3238833 :EIG00586: 2.3263867 2.3443621 2.3469220 2.3550289 2.3583448 :EIG00591: 2.3590792 2.3599597 2.3633261 2.3635506 2.3643528 :EIG00596: 2.3726362 2.3760013 2.3764224 2.3798532 2.3881693 :EIG00601: 2.3907209 2.3953504 2.4037244 2.4049973 2.4085121 :EIG00606: 2.4089907 2.4095160 2.4109614 2.4115098 2.4195254 :EIG00611: 2.4262211 2.4265116 2.4360021 2.4365159 2.4398795 :EIG00616: 2.4401454 2.4420725 2.4424698 2.4484334 2.4507870 :EIG00621: 2.4528853 2.4571278 2.4607322 2.4618475 2.4647943 :EIG00626: 2.4662342 2.4693515 2.4700480 2.4863817 2.4915826 :EIG00631: 2.4936682 2.4950664 2.4980536 2.5009875 2.5184268 :EIG00636: 2.5229499 2.5264780 2.5272638 2.5304822 2.5336421 :EIG00641: 2.5360382 2.5430308 2.5447703 2.5454909 2.5499466 :EIG00646: 2.5526596 2.5588578 2.5595034 2.5613150 2.5631368 :EIG00651: 2.5679406 2.5697233 2.5802508 2.5836454 2.5864255 :EIG00656: 2.5910368 2.6052400 2.6056216 2.6061800 2.6141368 :EIG00661: 2.6186273 2.6249692 2.6378197 2.6386713 2.6473969 :EIG00666: 2.6544559 2.6557135 2.6564900 2.6586423 2.6628436 :EIG00671: 2.6746216 2.6751924 2.6752451 2.6825156 2.6854104 :EIG00676: 2.6870189 2.6875959 2.6889816 2.7176828 2.7228952 :EIG00681: 2.7252784 2.7257589 2.7315855 2.7345107 2.7356477 :EIG00686: 2.7510135 2.7553698 2.7572348 2.7595514 2.7627625 :EIG00691: 2.7662127 2.7663165 2.7665664 2.7671649 2.7686974 :EIG00696: 2.7721826 2.7774481 2.7778005 2.7914454 2.7950899 :EIG00701: 2.7968184 2.8020050 2.8071825 2.8104232 2.8157661 :EIG00706: 2.8168187 2.8196200 2.8301628 2.8309416 2.8313336 :EIG00711: 2.8339734 2.8374212 2.8401921 2.8419943 2.8434923 :EIG00716: 2.8442373 2.8482006 2.8489131 2.8503108 2.8575140 :EIG00721: 2.8604089 2.8618020 2.8704032 2.8789362 2.8875001 :EIG00726: 2.8953647 2.8986332 2.8998700 2.9091508 2.9096099 :EIG00731: 2.9170060 2.9173341 2.9178044 2.9202579 2.9244947 :EIG00736: 2.9247417 2.9279216 2.9350446 2.9439175 2.9506852 :EIG00741: 2.9520031 2.9531855 2.9535106 2.9593123 2.9643371 :EIG00746: 2.9724862 2.9772696 2.9793635 2.9902924 2.9951570 :EIG00751: 3.0067802 3.0223624 3.0272228 3.0284977 3.0306986 :EIG00756: 3.0342897 3.0356178 3.0375258 3.0451125 3.0481781 :EIG00761: 3.0499852 3.0524555 3.0558414 3.0583119 3.0626637 :EIG00766: 3.0711406 3.0720942 3.0816149 3.0826394 3.0856414 :EIG00771: 3.0921829 3.0940266 3.0980755 3.1059848 3.1083184 :EIG00776: 3.1160368 3.1169648 3.1185095 3.1225452 3.1242311 :EIG00781: 3.1252754 3.1321455 3.1329328 3.1413826 3.1447878 :EIG00786: 3.1476923 3.1494045 3.1504207 3.1568546 3.1628366 :EIG00791: 3.1640064 3.1666600 3.1677842 3.1717150 3.1723163 :EIG00796: 3.1738859 3.1760772 3.1824966 3.1855905 3.1868041 :EIG00801: 3.1895078 3.1939955 3.1951131 3.2038668 3.2055497 :EIG00806: 3.2056539 3.2193713 3.2239379 3.2263016 3.2288407 :EIG00811: 3.2307854 3.2376590 3.2434232 3.2443640 3.2456161 :EIG00816: 3.2516629 3.2528853 3.2571719 3.2589149 3.2761392 :EIG00821: 3.2783081 3.2840050 3.2913141 3.2951254 3.2982951 :EIG00826: 3.3054323 3.3128902 3.3171267 3.3300416 3.3569415 :EIG00831: 3.3658959 3.3716657 3.3738918 3.3787705 3.3799121 :EIG00836: 3.3841207 3.3875494 3.3878988 3.3882545 3.3974570 :EIG00841: 3.4016181 3.4025351 3.4110627 3.4123843 3.4145940 :EIG00846: 3.4206551 3.4318072 3.4337434 3.4355488 3.4355777 :EIG00851: 3.4454686 3.4479235 3.4494725 3.4506993 3.4563250 :EIG00856: 3.4586912 3.4588286 3.4643934 3.4668181 3.4694521 :EIG00861: 3.4719523 3.4769651 3.4807247 3.4890381 3.4956100 :EIG00866: 3.4977382 3.5012640 3.5021997 3.5031720 3.5069060 :EIG00871: 3.5083779 3.5083890 3.5136068 3.5155733 3.5207231 :EIG00876: 3.5229896 3.5234764 3.5241764 3.5261056 3.5408383 :EIG00881: 3.5473508 3.5498478 3.5523493 3.5584683 3.5587971 :EIG00886: 3.5622899 3.5663884 3.5678252 3.5760124 3.5764977 :EIG00891: 3.5783142 3.5816286 3.5865195 3.5929646 3.5934447 :EIG00896: 3.6018043 3.6024682 3.6033640 3.6070159 3.6100023 :EIG00901: 3.6100667 3.6132569 3.6136843 3.6140400 3.6205262 :EIG00906: 3.6214513 3.6247451 3.6251475 3.6270308 3.6314014 :EIG00911: 3.6350616 3.6395654 3.6439651 3.6474503 3.6512017 :EIG00916: 3.6532723 3.6590626 3.6626277 3.6688748 3.6695628 :EIG00921: 3.6907543 3.6937317 3.6986351 3.7055237 3.7087823 :EIG00926: 3.7106116 3.7130897 3.7140136 3.7169116 3.7176905 :EIG00931: 3.7235245 3.7266636 3.7326838 3.7343235 3.7433310 :EIG00936: 3.7514697 3.7518026 3.7543546 3.7611485 3.7612233 :EIG00941: 3.7632949 3.7661156 3.7671024 3.7698698 3.7760409 :EIG00946: 3.7779476 3.7797382 3.7809493 3.7884648 3.7905812 :EIG00951: 3.7970686 3.7981169 3.8016083 3.8043447 3.8064347 :EIG00956: 3.8065457 3.8073304 3.8200056 3.8203450 3.8205347 :EIG00961: 3.8232454 3.8238495 3.8278376 3.8304286 3.8415775 :EIG00966: 3.8421132 3.8433842 3.8484182 3.8506089 3.8543389 :EIG00971: 3.8559658 3.8575348 3.8624420 3.8631663 3.8694866 :EIG00976: 3.8707157 3.8737734 3.8741251 3.8784619 3.8798404 :EIG00981: 3.8840058 3.8863607 3.8897969 3.8927833 3.8932517 :EIG00986: 3.8976979 3.9059526 3.9119531 3.9137305 3.9157814 :EIG00991: 3.9162578 3.9173803 3.9200148 3.9209981 3.9232547 :EIG00996: 3.9233529 3.9346677 3.9364903 3.9400453 3.9400574 :EIG01001: 3.9401743 3.9473360 3.9501728 3.9544617 3.9572634 :EIG01006: 3.9641027 3.9665910 3.9675161 3.9732447 3.9742625 :EIG01011: 3.9765241 3.9785701 3.9811347 3.9815461 3.9824768 :EIG01016: 3.9925020 3.9944139 3.9982792 3.9992508 4.0174932 :EIG01021: 4.0187240 4.0192330 4.0219745 4.0236229 4.0264977 :EIG01026: 4.0293092 4.0339912 4.0363374 4.0458598 4.0500889 :EIG01031: 4.0511705 4.0521529 4.0579442 4.0624490 4.0631737 :EIG01036: 4.0675336 4.0743634 4.0748763 4.0821863 4.0844014 :EIG01041: 4.0864052 4.0875519 4.0878881 4.0911967 4.0946357 :EIG01046: 4.1040701 4.1075484 4.1097623 4.1106232 4.1106567 :EIG01051: 4.1177810 4.1254578 4.1288290 4.1346125 4.1443127 :EIG01056: 4.1462196 4.1493835 4.1548001 4.1594106 4.1656236 :EIG01061: 4.1704710 4.1746830 4.1803030 4.1821050 4.1839958 :EIG01066: 4.1900213 4.1920613 4.1954391 4.1978543 4.1986098 :EIG01071: 4.2051480 4.2095508 4.2142035 4.2159945 4.2200910 :EIG01076: 4.2207392 4.2212712 4.2380093 4.2496506 4.2499846 :EIG01081: 4.2590332 4.2646907 4.2660558 4.2702742 4.2728735 :EIG01086: 4.2765279 4.2771144 4.2809041 4.2855161 4.2885254 :EIG01091: 4.2906161 4.2945053 4.2982319 4.2985171 4.3021101 :EIG01096: 4.3033938 4.3051709 4.3202060 4.3251694 4.3302472 :EIG01101: 4.3304205 4.3354469 4.3404787 4.3425294 4.3454070 :EIG01106: 4.3460202 4.3521897 4.3627082 4.3663939 4.3667792 :EIG01111: 4.3681125 4.3718975 4.3758200 4.3812269 4.3829786 :EIG01116: 4.3896731 4.3974313 4.3974505 4.4002786 4.4018906 :EIG01121: 4.4040742 4.4057003 4.4085453 4.4160555 4.4207220 :EIG01126: 4.4253501 4.4270265 4.4276385 4.4287623 4.4302404 :EIG01131: 4.4345472 4.4352655 4.4413018 4.4435630 4.4451068 :EIG01136: 4.4506198 4.4509987 4.4510342 4.4530892 4.4609804 :EIG01141: 4.4631181 4.4647785 4.4654404 4.4668681 4.4714278 :EIG01146: 4.4723611 4.4741544 4.4795414 4.4885713 4.4929855 :EIG01151: 4.4948283 4.4960416 4.5011943 4.5018428 4.5058373 :EIG01156: 4.5063488 4.5150136 4.5163036 4.5196072 4.5213670 :EIG01161: 4.5225394 4.5389927 4.5394393 4.5408586 4.5445175 :EIG01166: 4.5479446 4.5531622 4.5583899 4.5598493 4.5607177 :EIG01171: 4.5643365 4.5686833 4.5734233 4.5811643 4.5828567 :EIG01176: 4.5843889 4.5885226 4.5887926 4.5907189 4.5939082 :EIG01181: 4.5992872 4.6035978 4.6047600 4.6086726 4.6087299 :EIG01186: 4.6141105 4.6144681 4.6220339 4.6249717 4.6262235 :EIG01191: 4.6268162 4.6326662 4.6346505 4.6348736 4.6357095 :EIG01196: 4.6377014 4.6470818 4.6475262 4.6492299 4.6502861 :EIG01201: 4.6533559 4.6613725 4.6672557 4.6690113 4.6776385 :EIG01206: 4.6780227 4.6785331 4.6848134 4.6905461 4.6913438 :EIG01211: 4.6920796 4.7037344 4.7094887 4.7144073 4.7201750 :EIG01216: 4.7210993 4.7244560 4.7265275 4.7286856 4.7323917 :EIG01221: 4.7363774 4.7377385 4.7410078 4.7436106 4.7443578 :EIG01226: 4.7484076 4.7577091 4.7604897 4.7624938 4.7634734 :EIG01231: 4.7721175 4.7721386 4.7751731 4.7788044 4.7789741 :EIG01236: 4.7856912 4.7865156 4.7875923 4.7975828 4.7992349 :EIG01241: 4.8088677 4.8128718 4.8152811 4.8169364 4.8355156 :EIG01246: 4.8380286 4.8389950 4.8458531 4.8464725 4.8513195 :EIG01251: 4.8542221 4.8602909 4.8742759 4.8766109 4.8846990 :EIG01256: 4.8880313 4.8894009 4.8906955 4.8930319 4.8935391 :EIG01261: 4.8980055 4.8987383 4.8995439 4.9010708 4.9096940 :EIG01266: 4.9136801 4.9173517 4.9182509 4.9201657 4.9221020 :EIG01271: 4.9227120 4.9253191 4.9279830 4.9311978 4.9318311 :EIG01276: 4.9324015 4.9345439 4.9396230 4.9490179 4.9491255 :EIG01281: 4.9515250 4.9544138 4.9546670 4.9603734 4.9610416 :EIG01286: 4.9686273 4.9730710 4.9747947 4.9749019 4.9793203 :EIG01291: 4.9829282 4.9849505 4.9921209 4.9931648 4.9962157 :EIG01296: 4.9972908 ******************************************************** :KPT : NUMBER OF K-POINTS: 49 ------- Sr2IrO4-AFM2.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= 2592 WEIGHT= 8.00 EIGENVALUES ARE: -6.2724020 -6.2724020 -6.2724002 -6.2724002 -6.2723986 -6.2723986 -6.2723984 -6.2723984 -6.2720922 -6.2720922 -6.2720922 -6.2720922 -6.2720915 -6.2720915 -6.2720914 -6.2720914 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.263725 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9824 5.055714.0457 1.0352 1.0352 1.0326 0.6822 1.2635 0.7048 1.2882 1.2884 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: 2.0255 -6.1667 5.8365 -3.0933 0.2620 -0.3265 14.0012 -3.6508 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 0.2186 0.1458 0.2400 4.7936 0.4476 0.0445 0.2726 QXX QXY QYY QZZ UP TO R :VZZ001: -0.02582 -0.00306 -0.03362 0.05944 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.263707 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9824 5.055714.0457 1.0352 1.0352 1.0326 0.6822 1.2635 0.7048 1.2882 1.2884 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: 2.0254 -6.1668 5.8365 -3.0933 0.2619 -0.3266 14.0012 -3.6508 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: 0.1454 0.2185 0.1459 0.2398 4.7937 0.4476 0.0445 0.2721 QXX QXY QYY QZZ UP TO R :VZZ002: -0.02452 0.00167 -0.03549 0.06000 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504409 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.9000 5.2143 -0.5881 0.0113 -0.3794 0.0017 -0.4939 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 0.3173 0.1666 0.3189 0.1495 0.3047 0.0123 0.3028 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09738 -3.28375 3.11553 -6.21291 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.503977 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3807 0.1602 0.0140 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9001 5.2144 -0.5882 0.0116 -0.3694 0.0017 -0.4904 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 0.3180 0.1663 0.3181 0.1486 0.3045 0.0123 0.3020 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09769 -3.25695 3.08928 -6.18697 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504256 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9459 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9134 -1.8998 5.2142 -0.5879 0.0112 -0.3801 0.0017 -0.4933 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 0.3169 0.1666 0.3184 0.1494 0.3046 0.0123 0.3028 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09867 3.28356 3.11418 -6.21284 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504040 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9461 5.3808 0.1603 0.0140 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9134 -1.9001 5.2145 -0.5882 0.0116 -0.3688 0.0017 -0.4907 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 0.3182 0.1662 0.3182 0.1486 0.3046 0.0123 0.3022 QXX QXY QYY QZZ UP TO R :VZZ006: 3.09923 3.25592 3.08682 -6.18605 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481483 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7907 0.0137 0.0033 1.3123 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1087 -0.1891 0.0027 -1.1931 0.0007 -1.6102 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: 0.0329 0.2375 3.6821 0.2869 0.0110 0.4086 0.0026 0.4209 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67553 -0.05008 -3.69564 7.37118 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481424 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7906 0.0137 0.0033 1.3122 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6400 -0.6874 0.1162 -0.1782 0.0027 -1.1975 0.0007 -1.6073 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: 0.0329 0.2364 3.6744 0.2827 0.0110 0.4081 0.0026 0.4208 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66677 -0.07791 -3.65626 7.32303 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481490 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7908 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 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: 1.6399 -0.6872 0.1083 -0.1897 0.0027 -1.1937 0.0007 -1.6114 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: 0.0329 0.2376 3.6825 0.2866 0.0110 0.4083 0.0026 0.4207 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67735 0.07804 -3.69534 7.37269 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481390 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7906 0.0137 0.0033 1.3122 1.3121 1.1954 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1166 -0.1777 0.0027 -1.1971 0.0007 -1.6070 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: 0.0329 0.2375 3.6741 0.2830 0.0110 0.4084 0.0026 0.4209 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66513 0.05201 -3.65933 7.32446 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611714 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6672 3.8958 0.0362 0.0092 1.3000 1.3000 1.3864 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6323 -0.7969 0.2668 -0.1402 0.0069 -1.5026 0.0017 -2.2690 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: 0.0349 0.2700 3.6290 0.2898 0.0293 0.4499 0.0075 0.4143 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10190 8.35367 3.10130 -6.20321 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611732 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6672 3.8958 0.0362 0.0092 1.3000 1.3000 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6323 -0.7969 0.2666 -0.1402 0.0069 -1.5028 0.0017 -2.2696 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: 0.0349 0.2698 3.6292 0.2898 0.0293 0.4499 0.0075 0.4144 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10227 8.35321 3.10147 -6.20373 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.003883 :SUM : SUM OF EIGENVALUES = -751.231070487 :XSUM : SUM OF EIGENVALUES = -751.760400581 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3449215763 Phidc= 94.0639377918 Eimp-TrlogGimp= -43.1443638623 Tr(Sigma*G)/2-Phidc= -50.7190162155 = 17.5639920509 sum_i Sigma_oo(i)*n(i)/2= 43.5864814967 *n/2= 44.2932508217 :EORB -29.8222340923 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 19.590149830 0.000000000 0.000000000 19.590149830 :1S 001: 1S -5586.623673660 Ry :2S 001: 2S -975.815497688 Ry :2PP001: 2P* -934.595917280 Ry :2P 001: 2P -814.951284812 Ry :3S 001: 3S -227.535239604 Ry :3PP001: 3P* -209.097544875 Ry :3P 001: 3P -182.898135308 Ry :3DD001: 3D* -152.169855467 Ry :3D 001: 3D -146.509149451 Ry :4S 001: 4S -47.830804902 Ry :4PP001: 4P* -40.054611567 Ry :4P 001: 4P -33.858138227 Ry :4DD001: 4D* -21.126618077 Ry :4D 001: 4D -19.976466984 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 18.275529500 0.000000000 0.000000000 -18.275529500 :1S 002: 1S -5586.623616455 Ry :2S 002: 2S -975.815450264 Ry :2PP002: 2P* -934.595867564 Ry :2P 002: 2P -814.951236588 Ry :3S 002: 3S -227.535210965 Ry :3PP002: 3P* -209.097514862 Ry :3P 002: 3P -182.898107252 Ry :3DD002: 3D* -152.169824010 Ry :3D 002: 3D -146.509118659 Ry :4S 002: 4S -47.830794896 Ry :4PP002: 4P* -40.054601461 Ry :4P 002: 4P -33.858129247 Ry :4DD002: 4D* -21.126608990 Ry :4D 002: 4D -19.976458216 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 61.351381414 0.000000000 0.000000000 -61.351381414 :1S 003: 1S -1169.798094541 Ry :2S 003: 2S -157.408798963 Ry :2PP003: 2P* -143.147041920 Ry :2P 003: 2P -138.119033521 Ry :3S 003: 3S -23.407793124 Ry :3PP003: 3P* -18.229014896 Ry :3P 003: 3P -17.458256830 Ry :3DD003: 3D* -8.371414405 Ry :3D 003: 3D -8.236922286 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 71.004637009 0.000000000 0.000000000 -71.004637009 :1S 004: 1S -1169.798055425 Ry :2S 004: 2S -157.408791409 Ry :2PP004: 2P* -143.147030618 Ry :2P 004: 2P -138.119022902 Ry :3S 004: 3S -23.407805289 Ry :3PP004: 3P* -18.229027248 Ry :3P 004: 3P -17.458269913 Ry :3DD004: 3D* -8.371429181 Ry :3D 004: 3D -8.236937337 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 61.036789997 0.000000000 0.000000000 -61.036789997 :1S 005: 1S -1169.797803376 Ry :2S 005: 2S -157.408525048 Ry :2PP005: 2P* -143.146765062 Ry :2P 005: 2P -138.118757165 Ry :3S 005: 3S -23.407549666 Ry :3PP005: 3P* -18.228771245 Ry :3P 005: 3P -17.458014020 Ry :3DD005: 3D* -8.371171002 Ry :3D 005: 3D -8.236679187 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 70.617284305 0.000000000 0.000000000 -70.617284305 :1S 006: 1S -1169.798173042 Ry :2S 006: 2S -157.408903610 Ry :2PP006: 2P* -143.147143399 Ry :2P 006: 2P -138.119135585 Ry :3S 006: 3S -23.407918807 Ry :3PP006: 3P* -18.229140648 Ry :3P 006: 3P -17.458383275 Ry :3DD006: 3D* -8.371541659 Ry :3D 006: 3D -8.237049790 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.228922236 0.000000000 0.000000000 -274.228922236 :1S 007: 1S -36.558697726 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.444272492 0.000000000 0.000000000 -273.444272492 :1S 008: 1S -36.558880607 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.241498940 0.000000000 0.000000000 -274.241498940 :1S 009: 1S -36.558705877 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.429548839 0.000000000 0.000000000 -273.429548839 :1S 010: 1S -36.558868976 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.740043020 153.963635004 -153.963222190 -1.118768758 :1S 011: 1S -36.613711500 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.715576108 153.947081569 -153.945374071 1.090852161 :1S 012: 1S -36.613724456 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980429 :CINT Core integral, Spin Up atom 4 27.99980428 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980429 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7702.129418 0.000000 5496468.688921 5504170.818339 :RTO002: 2 7702.116743 0.000000 5496468.661884 5504170.778626 :RTO003: 3 163.910610 0.000000 72195.829422 72359.740032 :RTO004: 4 163.930108 0.000000 72195.827423 72359.757531 :RTO005: 5 163.907765 0.000000 72195.827697 72359.735461 :RTO006: 6 163.931973 0.000000 72195.827561 72359.759534 :RTO007: 7 15.100160 0.000000 304.081945 319.182105 :RTO008: 8 15.101049 0.000000 304.081811 319.182860 :RTO009: 9 15.100253 0.000000 304.081981 319.182234 :RTO010: 10 15.101078 0.000000 304.081848 319.182926 :RTO011: 11 14.907140 0.000000 304.063138 318.970279 :RTO012: 12 14.907088 0.000000 304.063173 318.970262 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3369706 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2637112 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2636929 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042135 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5037815 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5040601 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038442 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4814833 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4814241 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4814901 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4813898 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6117137 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6117321 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00090 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3498407 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2623710 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2623774 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040105 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5040421 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041453 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038636 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815611 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815076 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815252 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4814927 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114134 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114082 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010804 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010112 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002483 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001787 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000653 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000285 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001188 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000767 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001211 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000837 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0003782 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0003992 :DIS : CHARGE DISTANCE ( 0.0010804 for atom 1 spin 1) 0.0003262 :BIG check (qbig,qrms,qtot) 0.360D-03 0.324D-03 0.326D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.820101229324523E-009 56 :PLANE: INTERSTITIAL TOTAL 102.90568 DISTAN 0.289D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.679D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.221D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Bounds 0.458D-01 0.200D+00 0.254D+00 0.458D-01 :DIRM : MEMORY 8/8 RESCALE 2.214 RED 0.875 PRED 0.237 NEXT 0.394 :INFO : DMIXM and Projections 0.458D-01 0.394D+00 :DIRP : |BROYD|= 0.568D-02 |PRATT|= 0.391D-03 ANGLE= 51.3 DEGREES :DIRB : |BROYD|= 0.101D-01 |PRATT|= 0.879D-03 ANGLE= 48.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3400200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2632026 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2631958 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040659 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5042589 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041594 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040333 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815964 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815729 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815708 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815732 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114601 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114228 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.59942579 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 5.621 0.000 0.000 -5.621 partial forces :FOR002: 2.ATOM 4.801 0.000 0.000 4.801 partial forces :FOR003: 3.ATOM 4.723 0.000 0.000 -4.723 partial forces :FOR004: 4.ATOM 4.883 0.000 0.000 -4.883 partial forces :FOR005: 5.ATOM 4.855 0.000 0.000 -4.855 partial forces :FOR006: 6.ATOM 5.029 0.000 0.000 -5.029 partial forces :FOR007: 7.ATOM 90.173 0.000 0.000 90.173 partial forces :FOR008: 8.ATOM 89.377 0.000 0.000 89.377 partial forces :FOR009: 9.ATOM 90.339 0.000 0.000 90.339 partial forces :FOR010: 10.ATOM 89.492 0.000 0.000 89.492 partial forces :FOR011: 11.ATOM 79.009 -55.871 55.862 0.470 partial forces :FOR012: 12.ATOM 78.956 -55.826 55.834 -0.244 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -5.621 partial forces :FCA002: 2.ATOM 0.000 0.000 4.801 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.723 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.883 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.855 partial forces :FCA006: 6.ATOM 0.000 0.000 -5.029 partial forces :FCA007: 7.ATOM 0.000 0.000 90.173 partial forces :FCA008: 8.ATOM 0.000 0.000 89.377 partial forces :FCA009: 9.ATOM 0.000 0.000 90.339 partial forces :FCA010: 10.ATOM 0.000 0.000 89.492 partial forces :FCA011: 11.ATOM -55.871 55.862 0.470 partial forces :FCA012: 12.ATOM -55.826 55.834 -0.244 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -5.621029491 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.801081064 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.722735550 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.882848375 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.854532007 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -5.028809718 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.173023766 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.376574833 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.339410088 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.491613100 partial forces :FGL011: 11.ATOM -55.871259931 55.862148590 0.469838837 partial forces :FGL012: 12.ATOM -55.825975381 55.833873983 -0.243740128 partial forces ------- Sr2IrO4-AFM2.scf0 -------- --------- :ITE176:176. ITERATION --------- :NATO : 12 INDEPENDENT AND 56 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr2IrO4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.39232 10.39232 48.72478 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5262.29585 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 384 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.83811E-01 :EFG001: EFG = -0.41029 *10**21 V / m**2 V20 TOT/SRF= -0.35532 -0.09808 V22 TOT/SRF= 0.00281 0.00004 V22M TOT/SRF= -0.00240 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20796 -0.00240 0.00000 0.20884 0.00000 0.00000 -0.00240 0.20233 0.00000 0.00000 0.20145 0.00000 0.00000 0.00000 -0.41029 0.00000 0.00000 -0.41029 MAIN DIRECTIONS OF THE EFG 1.0000 0.3685 0.0000 -0.3685 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 20.2 :ETA001: ASYMM. ETA = 0.01801 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.83816E-01 :EFG002: EFG = -0.41117 *10**21 V / m**2 V20 TOT/SRF= -0.35608 -0.09809 V22 TOT/SRF= 0.00360 -0.00000 V22M TOT/SRF= 0.00262 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20919 0.00262 0.00000 0.21004 0.00000 0.00000 0.00262 0.20198 0.00000 0.00000 0.20113 0.00000 0.00000 0.00000 -0.41117 0.00000 0.00000 -0.41117 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3255 0.0000 0.3255 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 18.0 :ETA002: ASYMM. ETA = 0.02168 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.25171E+00 :EFG003: EFG = 6.42088 *10**21 V / m**2 V20 TOT/SRF= -5.39780 -0.03092 V22 TOT/SRF= -0.00823 -0.00006 V22M TOT/SRF= -3.30445 -0.02599 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10819 -3.30445 0.00000 -0.18804 0.00000 0.00000 -3.30445 3.12465 0.00000 0.00000 6.42088 0.00000 0.00000 0.00000 -6.23284 0.00000 0.00000 -6.23284 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 = 0.94143 ATOMNUMBER= 4 Sr2 VCOUL-ZERO = 0.25161E+00 :EFG004: EFG = 6.38298 *10**21 V / m**2 V20 TOT/SRF= -5.37823 -0.03096 V22 TOT/SRF= 0.00345 0.00006 V22M TOT/SRF= -3.27785 -0.02606 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.10857 -3.27785 0.00000 6.38298 0.00000 0.00000 -3.27785 3.10167 0.00000 0.00000 -0.17273 0.00000 0.00000 0.00000 -6.21024 0.00000 0.00000 -6.21024 MAIN DIRECTIONS OF THE EFG 1.0000 0.9989 0.0000 -0.9989 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94588 ATOMNUMBER= 5 Sr3 VCOUL-ZERO = 0.25184E+00 :EFG005: EFG = 6.42164 *10**21 V / m**2 V20 TOT/SRF= -5.39966 -0.03093 V22 TOT/SRF= -0.00745 -0.00006 V22M TOT/SRF= 3.30413 0.02600 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11005 3.30413 0.00000 -0.18664 0.00000 0.00000 3.30413 3.12494 0.00000 0.00000 6.42164 0.00000 0.00000 0.00000 -6.23499 0.00000 0.00000 -6.23499 MAIN DIRECTIONS OF THE EFG 1.0000 0.9977 0.0000 -0.9977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 44.9 :ETA005: ASYMM. ETA = 0.94187 ATOMNUMBER= 6 Sr4 VCOUL-ZERO = 0.25159E+00 :EFG006: EFG = 6.38215 *10**21 V / m**2 V20 TOT/SRF= -5.37889 -0.03095 V22 TOT/SRF= 0.00609 0.00007 V22M TOT/SRF= 3.27664 0.02606 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.11159 3.27664 0.00000 6.38215 0.00000 0.00000 3.27664 3.09941 0.00000 0.00000 -0.17115 0.00000 0.00000 0.00000 -6.21100 0.00000 0.00000 -6.21100 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9981 0.0000 0.9981 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 44.9 :ETA006: ASYMM. ETA = 0.94637 ATOMNUMBER= 7 O VCOUL-ZERO = 0.69526E+00 :EFG007: EFG = 8.05502 *10**21 V / m**2 V20 TOT/SRF= 6.97585 0.56483 V22 TOT/SRF= 0.00571 0.00001 V22M TOT/SRF= -0.04910 -0.00086 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02180 -0.04910 0.00000 -3.97808 0.00000 0.00000 -0.04910 -4.03322 0.00000 0.00000 -4.07694 0.00000 0.00000 0.00000 8.05502 0.00000 0.00000 8.05502 MAIN DIRECTIONS OF THE EFG 1.0000 0.8904 0.0000 -0.8904 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 41.7 :ETA007: ASYMM. ETA = 0.01227 ATOMNUMBER= 8 O VCOUL-ZERO = 0.69510E+00 :EFG008: EFG = 8.00422 *10**21 V / m**2 V20 TOT/SRF= 6.93186 0.56433 V22 TOT/SRF= -0.00139 0.00004 V22M TOT/SRF= -0.07807 -0.00099 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00350 -0.07807 0.00000 -4.08020 0.00000 0.00000 -0.07807 -4.00072 0.00000 0.00000 -3.92402 0.00000 0.00000 0.00000 8.00422 0.00000 0.00000 8.00422 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9824 0.0000 0.9824 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.5 :ETA008: ASYMM. ETA = 0.01951 ATOMNUMBER= 9 O VCOUL-ZERO = 0.69534E+00 :EFG009: EFG = 8.05160 *10**21 V / m**2 V20 TOT/SRF= 6.97289 0.56479 V22 TOT/SRF= 0.00545 -0.00005 V22M TOT/SRF= 0.07854 0.00100 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.02035 0.07854 0.00000 -3.94707 0.00000 0.00000 0.07854 -4.03125 0.00000 0.00000 -4.10453 0.00000 0.00000 0.00000 8.05160 0.00000 0.00000 8.05160 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9330 0.0000 0.9330 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 43.0 :ETA009: ASYMM. ETA = 0.01956 ATOMNUMBER= 10 O VCOUL-ZERO = 0.69515E+00 :EFG010: EFG = 8.00111 *10**21 V / m**2 V20 TOT/SRF= 6.92917 0.56432 V22 TOT/SRF= 0.00011 0.00012 V22M TOT/SRF= 0.05139 0.00089 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.00045 0.05139 0.00000 -3.94916 0.00000 0.00000 0.05139 -4.00066 0.00000 0.00000 -4.05195 0.00000 0.00000 0.00000 8.00111 0.00000 0.00000 8.00111 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9979 0.0000 0.9979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.9 :ETA010: ASYMM. ETA = 0.01285 ATOMNUMBER= 11 O VCOUL-ZERO = 0.54909E+00 :EFG011: EFG = 12.84738 *10**21 V / m**2 V20 TOT/SRF= -5.99232 -0.55137 V22 TOT/SRF= 0.00031 0.00000 V22M TOT/SRF= 9.38766 0.95575 V21 TOT/SRF= 0.05819 0.00065 V21M TOT/SRF= -0.10705 -0.00146 3.45998 9.38766 0.05819 12.84738 0.00000 0.00000 9.38766 3.45935 -0.10705 0.00000 -5.91441 0.00000 0.05819 -0.10705 -6.91933 0.00000 0.00000 -6.93298 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.0810 1.0000 -0.9996 0.0834 -0.0025 0.1644 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 45.1 :ETA011: ASYMM. ETA = 0.07928 ATOMNUMBER= 12 O VCOUL-ZERO = 0.54905E+00 :EFG012: EFG = 12.84796 *10**21 V / m**2 V20 TOT/SRF= -5.99330 -0.55135 V22 TOT/SRF= 0.00037 -0.00000 V22M TOT/SRF= 9.38768 0.95574 V21 TOT/SRF= -0.06028 -0.00067 V21M TOT/SRF= 0.10475 0.00144 3.46060 9.38768 -0.06028 12.84796 0.00000 0.00000 9.38768 3.45986 0.10475 0.00000 -5.91392 0.00000 -0.06028 0.10475 -6.92047 0.00000 0.00000 -6.93405 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0808 1.0000 -0.9997 -0.0831 0.0022 -0.1639 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 45.1 :ETA012: ASYMM. ETA = 0.07940 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 29.291702409 0.000000000 0.000000000 -29.291702409 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 26.105167636 0.000000000 0.000000000 26.105167636 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 56.148712190 0.000000000 0.000000000 56.148712190 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 65.852887056 0.000000000 0.000000000 65.852887056 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 55.734890153 0.000000000 0.000000000 55.734890153 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 64.770781004 0.000000000 0.000000000 64.770781004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 364.263838679 0.000000000 0.000000000 364.263838679 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 362.691300351 0.000000000 0.000000000 362.691300351 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 364.463765128 0.000000000 0.000000000 364.463765128 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 362.813864237 0.000000000 0.000000000 362.813864237 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 296.651885395 -209.771934091 209.753468715 1.248654428 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 296.515010892 -209.655887105 209.677614884 -0.926554480 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1232003E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1232003E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1231976E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1231976E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506158E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3506158E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3503330E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.3503330E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3506136E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.3506136E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3503163E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.3503163E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7459787E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7459787E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7484743E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7484743E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7460955E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7460955E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7486190E-03 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7486190E-03 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346947E-02 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1346947E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346914E-02 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1346914E-02 :DEN : DENSITY INTEGRAL = -154649.91480303 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.65260 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.05614 -1.05607 :VZERO:v0,v0c,v0x 0.18796 0.65260 -0.46464 v5,v5c,v5x 0.18796 0.65260 -0.46464 :VZERY:v0,v0c,v0x -1.99228 -1.05614 -0.93613 v5,v5c,v5x -1.99221 -1.05607 -0.93613 :VZERX:v0,v0c,v0x -0.09592 0.50959 -0.60551 v5,v5c,v5x -0.09592 0.50959 -0.60551 ------- Sr2IrO4-AFM2.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3966 APW+lo :E0_0001: E( 0)= -6.3081 E(BOTTOM)= -6.491 E(TOP)= -6.125 4 5 151 LOCAL ORBITAL :E1_0001: E( 1)= 0.3966 APW+lo :E1_0001: E( 1)= -3.1643 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 147 LOCAL ORBITAL :E3_0001: E( 3)= 0.3966 APW+lo :E3_0001: E( 3)= -3.6553 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 141 LOCAL ORBITAL :E2_0001: E( 2)= 0.3966 E(BOTTOM)= -0.545 E(TOP)= -200.000 2 -1 151 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3966 APW+lo :E0_0002: E( 0)= -6.3081 E(BOTTOM)= -6.491 E(TOP)= -6.125 4 5 158 LOCAL ORBITAL :E1_0002: E( 1)= 0.3966 APW+lo :E1_0002: E( 1)= -3.1643 E(BOTTOM)= -3.648 E(TOP)= -2.681 3 4 146 LOCAL ORBITAL :E3_0002: E( 3)= 0.3966 APW+lo :E3_0002: E( 3)= -3.6552 E(BOTTOM)= -3.669 E(TOP)= -3.642 0 1 146 LOCAL ORBITAL :E2_0002: E( 2)= 0.3966 E(BOTTOM)= -0.545 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3966 APW+lo :E0_0003: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 170 LOCAL ORBITAL :E1_0003: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 177 APW+lo :E1_0003: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3966 APW+lo :E0_0004: E( 0)= -1.9609 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0004: E( 1)= -0.5742 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 180 APW+lo :E1_0004: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0005: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3966 APW+lo :E0_0005: E( 0)= -1.9608 E(BOTTOM)= -2.425 E(TOP)= -1.496 3 4 171 LOCAL ORBITAL :E1_0005: E( 1)= -0.5740 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 171 APW+lo :E1_0005: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0006: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= 0.3966 APW+lo :E0_0006: E( 0)= -1.9610 E(BOTTOM)= -2.426 E(TOP)= -1.496 3 4 173 LOCAL ORBITAL :E1_0006: E( 1)= -0.5743 E(BOTTOM)= -1.283 E(TOP)= 0.135 2 3 174 APW+lo :E1_0006: E( 1)= 0.3966 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6346 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 208 APW+lo :E0_0007: E( 0)= 0.3966 LOCAL ORBITAL :E1_0007: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6347 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 208 APW+lo :E0_0008: E( 0)= 0.3966 LOCAL ORBITAL :E1_0008: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6345 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 197 APW+lo :E0_0009: E( 0)= 0.3966 LOCAL ORBITAL :E1_0009: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6347 E(BOTTOM)= -1.654 E(TOP)= 0.385 1 2 205 APW+lo :E0_0010: E( 0)= 0.3966 LOCAL ORBITAL :E1_0010: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0011: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 203 APW+lo :E0_0011: E( 0)= 0.3966 LOCAL ORBITAL :E1_0011: E( 1)= 0.3966 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0012: OVERALL ENERGY PARAMETER IS 0.3966 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.7349 E(BOTTOM)= -1.766 E(TOP)= 0.297 1 2 202 APW+lo :E0_0012: E( 0)= 0.3966 LOCAL ORBITAL :E1_0012: E( 1)= 0.3966 APW+lo K= 0.03846 0.03846 0.25000 1 :RKM : MATRIX SIZE 6407LOs: 504 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2718376 -6.2718358 -6.2718341 -6.2718339 -6.2715273 :EIG00006: -6.2715273 -6.2715266 -6.2715265 -3.6586015 -3.6585963 :EIG00011: -3.6585929 -3.6585901 -3.6585858 -3.6585851 -3.6585762 :EIG00016: -3.6585643 -3.6585284 -3.6585200 -3.6585116 -3.6585101 :EIG00021: -3.6585046 -3.6584993 -3.6584931 -3.6584903 -3.6569356 :EIG00026: -3.6568922 -3.6568822 -3.6568594 -3.6568329 -3.6568328 :EIG00031: -3.6568287 -3.6568071 -3.6508825 -3.6508823 -3.6508649 :EIG00036: -3.6508571 -3.6508189 -3.6508121 -3.6507956 -3.6507916 :EIG00041: -3.6499469 -3.6499397 -3.6499287 -3.6499271 -3.6499225 :EIG00046: -3.6499182 -3.6499169 -3.6499065 -3.6498909 -3.6498730 :EIG00051: -3.6498650 -3.6498627 -3.6498561 -3.6498539 -3.6498504 :EIG00056: -3.6498471 -3.6406896 -3.6406855 -3.6406811 -3.6406770 :EIG00061: -3.6406308 -3.6406285 -3.6406253 -3.6406176 -3.1008959 :EIG00066: -3.1008915 -3.1008693 -3.1008671 -3.1008570 -3.1008531 :EIG00071: -3.1008498 -3.1008482 -3.0994577 -3.0994481 -3.0994349 :EIG00076: -3.0994317 -3.0994311 -3.0994239 -3.0994136 -3.0993997 :EIG00081: -3.0896178 -3.0895987 -3.0895943 -3.0895913 -3.0895303 :EIG00086: -3.0895301 -3.0895168 -3.0895167 -1.9095041 -1.9092014 :EIG00091: -1.9086918 -1.9082266 -1.9053419 -1.9048759 -1.9043969 :EIG00096: -1.9043395 -1.9043346 -1.9043343 -1.9042896 -1.9040453 :EIG00101: -1.9032264 -1.9032262 -1.9032224 -1.9032209 -0.8798595 :EIG00106: -0.8790109 -0.8778270 -0.8770046 -0.8158962 -0.8158944 :EIG00111: -0.8158061 -0.8158031 -0.7858159 -0.7857859 -0.7857378 :EIG00116: -0.7856596 -0.7846478 -0.7846328 -0.7845318 -0.7845284 :EIG00121: -0.7256095 -0.7240902 -0.7193624 -0.7193562 -0.7192230 :EIG00126: -0.7179398 -0.7179390 -0.7110016 -0.7016771 -0.6988311 :EIG00131: -0.6988304 -0.6972969 -0.6972959 -0.6972789 -0.6956308 :EIG00136: -0.6950656 -0.6135786 -0.6135776 -0.6108232 -0.6108095 :EIG00141: -0.6059568 -0.6059321 -0.6003381 -0.6003277 -0.5956724 :EIG00146: -0.5956564 -0.5937226 -0.5936773 -0.5915099 -0.5914868 :EIG00151: -0.5900362 -0.5899778 -0.5873845 -0.5873720 -0.5852728 :EIG00156: -0.5851575 -0.5817816 -0.5813928 -0.5810961 -0.5791495 :EIG00161: -0.5756767 -0.5741631 -0.5717160 -0.5708033 -0.5707449 :EIG00166: -0.5704167 -0.5698949 -0.5688610 -0.5687413 -0.5681013 :EIG00171: -0.5678579 -0.5655866 -0.5649881 -0.5635890 -0.5635005 :EIG00176: -0.5622557 -0.5621152 -0.5618387 -0.5618119 -0.5611199 :EIG00181: -0.5489757 -0.5436075 -0.5433813 -0.5421312 -0.0297690 :EIG00186: -0.0297642 -0.0297351 -0.0297329 -0.0245543 -0.0245516 :EIG00191: -0.0245204 -0.0245079 0.0720063 0.0720079 0.0735282 :EIG00196: 0.0735425 0.1554873 0.1554999 0.1565015 0.1565494 :EIG00201: 0.1584857 0.1585257 0.1595136 0.1595210 0.1845013 :EIG00206: 0.1847387 0.1866851 0.1890258 0.1927122 0.1927135 :EIG00211: 0.1962297 0.1962305 0.2041374 0.2043547 0.2049914 :EIG00216: 0.2057300 0.2083844 0.2087423 0.2093170 0.2097560 :EIG00221: 0.2447784 0.2538440 0.2641081 0.2683977 0.2894048 :EIG00226: 0.2895359 0.2898806 0.2900753 0.2905871 0.2909989 :EIG00231: 0.2916385 0.2930257 0.3313809 0.3318935 0.3356566 :EIG00236: 0.3372573 0.3498622 0.3505590 0.3516054 0.3525141 :EIG00241: 0.3586094 0.3586414 0.3616474 0.3617188 0.3617344 :EIG00246: 0.3631371 0.3637457 0.3645240 0.3654411 0.3665807 :EIG00251: 0.3753064 0.3823997 0.3828206 0.3829800 0.3838881 :EIG00256: 0.3843906 0.3904473 0.3943397 0.3956403 0.3965224 :EIG00261: 0.3982163 0.3991796 0.4003764 0.4010920 0.4018862 :EIG00266: 0.4034145 0.4135751 0.4165157 0.4170293 0.4194847 :EIG00271: 0.4215737 0.4219325 0.4229252 0.4231709 0.4257918 :EIG00276: 0.4258566 0.4259093 0.4261495 0.4299146 0.4305991 :EIG00281: 0.4374829 0.4375245 0.4447379 0.4447589 0.5123192 :EIG00286: 0.5123926 0.5194658 0.5196213 0.5288594 0.5291499 :EIG00291: 0.5345511 0.5347976 0.5455136 0.5455162 0.5460286 :EIG00296: 0.5460596 0.6131277 0.6131911 0.6133593 0.6140650 :EIG00301: 0.6153070 0.6161978 0.6164706 0.6167071 0.6871387 :EIG00306: 0.6871465 0.6880486 0.6880751 0.7262128 0.7314574 :EIG00311: 0.7343299 0.7344808 0.7960068 0.8046923 0.8080686 :EIG00316: 0.8181737 0.8194817 0.8290519 0.8374342 0.8376598 :EIG00321: 0.8398369 0.8401289 0.8429117 0.8563221 0.8762082 :EIG00326: 0.8762460 0.8927654 0.8928381 0.9194566 0.9195673 :EIG00331: 0.9196525 0.9363848 0.9430916 0.9436615 0.9458115 :EIG00336: 0.9563079 0.9648010 0.9690336 0.9873005 0.9996393 :EIG00341: 0.9997185 0.9997892 1.0000359 1.0021896 1.0113328 :EIG00346: 1.0241397 1.0258584 1.0260785 1.0269419 1.0278685 :EIG00351: 1.0386950 1.0412046 1.0424565 1.0441803 1.0494642 :EIG00356: 1.0528201 1.0536826 1.0539389 1.0556388 1.0570586 :EIG00361: 1.0572681 1.0573080 1.0573801 1.0586005 1.0638518 :EIG00366: 1.0724150 1.0780741 1.0803612 1.0914805 1.0915712 :EIG00371: 1.1145282 1.1150263 1.1248065 1.1338119 1.1437902 :EIG00376: 1.1498553 1.1625907 1.1635450 1.1811452 1.1841429 :EIG00381: 1.1860082 1.1860385 1.1888201 1.1908293 1.1958290 :EIG00386: 1.1960501 1.2008099 1.2014624 1.2040554 1.2094725 :EIG00391: 1.2104825 1.2122125 1.2132487 1.2178149 1.2198841 :EIG00396: 1.2201730 1.2283988 1.2286374 1.2287150 1.2333465 :EIG00401: 1.2335690 1.2341777 1.2363378 1.2369265 1.2401689 :EIG00406: 1.2481544 1.2504172 1.2533992 1.2842613 1.2844092 :EIG00411: 1.3133391 1.3198041 1.3202165 1.3251229 1.3278875 :EIG00416: 1.3280427 1.3316186 1.3368879 1.3645617 1.3669950 :EIG00421: 1.3710546 1.3759946 1.3787503 1.3792038 1.3792977 :EIG00426: 1.4055342 1.4064250 1.4292648 1.4650021 1.4652473 :EIG00431: 1.4766120 1.4768668 1.4774149 1.4775123 1.4883498 :EIG00436: 1.4893799 1.4985855 1.5119019 1.5141258 1.5229494 :EIG00441: 1.5232812 1.5310723 1.5418015 1.5422677 1.5438439 :EIG00446: 1.5458290 1.5466454 1.5628338 1.5775780 1.5834847 :EIG00451: 1.5911453 1.5942164 1.6023475 1.6027542 1.6041453 :EIG00456: 1.6046076 1.6087166 1.6145395 1.6148759 1.6182157 :EIG00461: 1.6231147 1.6244947 1.6256997 1.6258057 1.6406808 :EIG00466: 1.6430874 1.6598833 1.6638259 1.6740841 1.6861980 :EIG00471: 1.6960062 1.6983785 1.7067786 1.7162784 1.7209664 :EIG00476: 1.7215478 1.7223195 1.7298065 1.7306263 1.7512803 :EIG00481: 1.7597696 1.7642672 1.7700129 1.8000339 1.8145128 :EIG00486: 1.8177475 1.8356477 1.8357372 1.8420112 1.8422284 :EIG00491: 1.8622538 1.8624421 1.8734079 1.8754967 1.8895630 :EIG00496: 1.9007214 1.9007651 1.9106048 1.9152626 1.9204211 :EIG00501: 1.9365788 1.9471726 1.9521562 1.9554514 1.9579370 :EIG00506: 1.9602764 1.9622670 1.9670228 1.9751467 1.9768494 :EIG00511: 1.9769463 2.0041982 2.0173391 2.0231384 2.0246341 :EIG00516: 2.0284210 2.0358413 2.0368148 2.0368833 2.0473276 :EIG00521: 2.0562385 2.0567502 2.0572769 2.0643617 2.0669131 :EIG00526: 2.0695937 2.0722111 2.0724697 2.0786567 2.0804918 :EIG00531: 2.0814722 2.0828178 2.0860826 2.0863121 2.0873586 :EIG00536: 2.0898655 2.0968412 2.0970118 2.1090707 2.1143906 :EIG00541: 2.1200215 2.1288674 2.1349869 2.1373500 2.1386640 :EIG00546: 2.1392622 2.1411945 2.1450946 2.1463459 2.1516108 :EIG00551: 2.1528579 2.1536662 2.1566595 2.1593742 2.1617293 :EIG00556: 2.1620526 2.1634550 2.1689016 2.1693260 2.1697854 :EIG00561: 2.1715374 2.1746230 2.1816110 2.1833647 2.1934344 :EIG00566: 2.1983891 2.1984377 2.2169059 2.2197529 2.2214831 :EIG00571: 2.2308773 2.2412150 2.2482555 2.2493750 2.2891670 :EIG00576: 2.2933688 2.2985698 2.3011194 2.3028130 2.3078872 :EIG00581: 2.3123217 2.3141359 2.3164854 2.3198796 2.3238320 :EIG00586: 2.3263246 2.3443111 2.3468776 2.3549859 2.3582809 :EIG00591: 2.3590079 2.3598967 2.3632778 2.3634770 2.3643041 :EIG00596: 2.3725654 2.3759524 2.3763590 2.3797867 2.3880980 :EIG00601: 2.3906674 2.3953290 2.4036665 2.4049352 2.4084738 :EIG00606: 2.4089103 2.4094641 2.4109054 2.4114235 2.4194698 :EIG00611: 2.4261837 2.4264386 2.4359459 2.4364694 2.4398265 :EIG00616: 2.4400663 2.4420268 2.4424191 2.4483734 2.4507398 :EIG00621: 2.4528390 2.4571028 2.4606952 2.4617980 2.4647521 :EIG00626: 2.4661558 2.4693096 2.4699734 2.4863192 2.4915157 :EIG00631: 2.4936317 2.4950316 2.4980171 2.5009580 2.5183960 :EIG00636: 2.5228859 2.5264797 2.5272337 2.5304304 2.5335742 :EIG00641: 2.5359859 2.5429717 2.5447054 2.5454234 2.5498871 :EIG00646: 2.5526055 2.5587976 2.5594560 2.5612586 2.5630674 :EIG00651: 2.5678685 2.5696735 2.5801838 2.5835902 2.5863654 :EIG00656: 2.5909667 2.6051757 2.6055611 2.6061219 2.6140683 :EIG00661: 2.6185484 2.6249568 2.6377686 2.6386030 2.6473780 :EIG00666: 2.6544041 2.6556617 2.6564596 2.6586163 2.6627748 :EIG00671: 2.6745759 2.6751653 2.6751995 2.6824653 2.6853622 :EIG00676: 2.6869581 2.6875585 2.6889451 2.7176630 2.7228919 :EIG00681: 2.7252545 2.7257393 2.7315631 2.7344979 2.7356188 :EIG00686: 2.7509595 2.7553350 2.7571849 2.7595158 2.7626556 :EIG00691: 2.7661395 2.7663172 2.7664765 2.7671420 2.7686996 :EIG00696: 2.7721985 2.7774304 2.7777759 2.7914574 2.7950934 :EIG00701: 2.7967772 2.8020000 2.8071753 2.8104195 2.8157718 :EIG00706: 2.8168672 2.8196496 2.8301415 2.8309222 2.8313410 :EIG00711: 2.8339455 2.8374061 2.8402026 2.8419936 2.8434768 :EIG00716: 2.8442082 2.8481763 2.8489793 2.8503086 2.8575597 :EIG00721: 2.8603797 2.8618096 2.8703820 2.8789185 2.8874475 :EIG00726: 2.8953487 2.8986279 2.8998306 2.9091427 2.9095933 :EIG00731: 2.9170993 2.9174036 2.9177808 2.9202528 2.9244629 :EIG00736: 2.9247144 2.9279376 2.9349919 2.9439159 2.9506795 :EIG00741: 2.9519363 2.9531755 2.9534958 2.9593229 2.9643609 :EIG00746: 2.9724502 2.9772616 2.9793211 2.9903132 2.9951724 :EIG00751: 3.0067612 3.0223975 3.0271549 3.0285351 3.0307873 :EIG00756: 3.0342695 3.0355592 3.0374770 3.0451253 3.0481808 :EIG00761: 3.0499597 3.0524698 3.0558188 3.0582850 3.0626513 :EIG00766: 3.0711467 3.0720845 3.0815941 3.0826322 3.0856412 :EIG00771: 3.0921779 3.0940189 3.0980844 3.1059632 3.1083125 :EIG00776: 3.1160183 3.1169845 3.1185208 3.1225221 3.1241989 :EIG00781: 3.1252385 3.1320831 3.1329098 3.1413681 3.1447607 :EIG00786: 3.1476745 3.1493741 3.1504310 3.1568512 3.1628505 :EIG00791: 3.1640140 3.1666936 3.1677748 3.1717529 3.1722911 :EIG00796: 3.1738799 3.1760493 3.1824797 3.1856398 3.1868495 :EIG00801: 3.1894895 3.1939793 3.1950952 3.2038447 3.2055258 :EIG00806: 3.2056189 3.2193477 3.2239155 3.2262884 3.2288276 :EIG00811: 3.2307650 3.2376538 3.2433711 3.2443214 3.2455616 :EIG00816: 3.2516246 3.2528547 3.2571112 3.2588591 3.2761204 :EIG00821: 3.2783139 3.2839563 3.2912772 3.2951087 3.2983204 :EIG00826: 3.3054024 3.3128377 3.3171003 3.3300544 3.3569069 :EIG00831: 3.3658664 3.3716815 3.3738931 3.3788075 3.3799257 :EIG00836: 3.3841742 3.3875520 3.3878749 3.3882242 3.3974274 :EIG00841: 3.4015785 3.4024986 3.4110878 3.4124241 3.4146025 :EIG00846: 3.4206233 3.4317828 3.4337176 3.4355382 3.4355597 :EIG00851: 3.4455075 3.4478960 3.4494624 3.4506830 3.4563248 :EIG00856: 3.4586352 3.4588086 3.4643688 3.4668148 3.4694215 :EIG00861: 3.4719252 3.4769401 3.4806799 3.4890103 3.4955485 :EIG00866: 3.4977007 3.5012364 3.5021778 3.5031289 3.5068541 :EIG00871: 3.5083424 3.5083460 3.5135751 3.5155329 3.5206730 :EIG00876: 3.5229619 3.5234475 3.5241039 3.5260858 3.5407828 :EIG00881: 3.5473051 3.5498217 3.5523108 3.5584102 3.5587708 :EIG00886: 3.5622654 3.5663674 3.5677814 3.5759688 3.5764853 :EIG00891: 3.5782903 3.5815893 3.5864918 3.5929355 3.5933990 :EIG00896: 3.6017881 3.6024656 3.6033591 3.6070039 3.6099781 :EIG00901: 3.6100530 3.6132230 3.6136601 3.6140247 3.6204909 :EIG00906: 3.6214007 3.6247243 3.6251539 3.6269558 3.6313479 :EIG00911: 3.6349996 3.6395336 3.6439400 3.6473961 3.6511467 :EIG00916: 3.6532052 3.6590145 3.6625772 3.6688092 3.6694882 :EIG00921: 3.6907270 3.6937018 3.6986611 3.7054794 3.7088106 :EIG00926: 3.7105920 3.7130316 3.7140287 3.7168624 3.7176174 :EIG00931: 3.7234961 3.7266155 3.7326086 3.7342921 3.7432808 :EIG00936: 3.7513820 3.7517554 3.7542827 3.7611115 3.7611717 :EIG00941: 3.7632439 3.7660663 3.7670553 3.7697756 3.7759877 :EIG00946: 3.7779042 3.7796799 3.7808959 3.7883806 3.7905267 :EIG00951: 3.7970149 3.7980726 3.8015605 3.8043057 3.8063815 :EIG00956: 3.8064880 3.8072861 3.8199525 3.8202871 3.8204822 :EIG00961: 3.8231849 3.8238043 3.8277785 3.8303632 3.8414946 :EIG00966: 3.8420647 3.8433062 3.8483767 3.8505261 3.8542678 :EIG00971: 3.8559484 3.8574711 3.8624055 3.8631112 3.8694324 :EIG00976: 3.8706536 3.8737444 3.8740724 3.8784204 3.8797839 :EIG00981: 3.8839645 3.8863231 3.8897497 3.8927420 3.8931856 :EIG00986: 3.8976337 3.9059132 3.9119130 3.9136661 3.9157387 :EIG00991: 3.9161926 3.9173200 3.9199643 3.9209460 3.9231984 :EIG00996: 3.9232992 3.9346078 3.9364342 3.9399896 3.9400024 :EIG01001: 3.9401266 3.9472957 3.9501121 3.9544189 3.9572021 :EIG01006: 3.9640390 3.9665297 3.9674618 3.9731948 3.9742278 :EIG01011: 3.9764681 3.9785224 3.9810611 3.9815078 3.9824359 :EIG01016: 3.9924387 3.9943551 3.9982469 3.9991853 4.0174359 :EIG01021: 4.0186586 4.0191868 4.0219762 4.0236081 4.0264317 :EIG01026: 4.0292912 4.0339479 4.0362733 4.0458490 4.0500837 :EIG01031: 4.0511195 4.0520933 4.0579138 4.0624191 4.0631130 :EIG01036: 4.0674886 4.0743234 4.0748258 4.0821362 4.0843676 :EIG01041: 4.0863626 4.0875153 4.0878213 4.0911666 4.0946066 :EIG01046: 4.1040383 4.1075190 4.1097125 4.1106044 4.1106309 :EIG01051: 4.1177986 4.1254294 4.1288267 4.1345751 4.1443431 :EIG01056: 4.1461976 4.1493445 4.1547719 4.1594345 4.1656320 :EIG01061: 4.1704318 4.1746643 4.1802693 4.1820862 4.1839706 :EIG01066: 4.1900110 4.1920443 4.1954087 4.1978235 4.1986126 :EIG01071: 4.2051324 4.2095336 4.2141635 4.2159443 4.2201008 :EIG01076: 4.2207079 4.2212266 4.2379761 4.2496201 4.2499551 :EIG01081: 4.2590005 4.2646610 4.2660221 4.2702602 4.2728363 :EIG01086: 4.2764979 4.2771042 4.2808810 4.2854909 4.2884990 :EIG01091: 4.2905749 4.2944609 4.2981888 4.2985073 4.3021075 :EIG01096: 4.3033878 4.3051439 4.3201770 4.3251406 4.3302192 :EIG01101: 4.3304000 4.3354246 4.3404658 4.3424831 4.3453805 :EIG01106: 4.3459881 4.3521496 4.3626999 4.3663415 4.3667438 :EIG01111: 4.3680822 4.3718766 4.3758073 4.3811864 4.3829552 :EIG01116: 4.3896551 4.3974095 4.3974504 4.4002313 4.4018731 :EIG01121: 4.4040244 4.4056769 4.4085143 4.4160100 4.4206807 :EIG01126: 4.4253075 4.4269935 4.4276118 4.4287354 4.4302049 :EIG01131: 4.4345077 4.4352029 4.4412672 4.4435244 4.4450750 :EIG01136: 4.4505794 4.4509441 4.4509924 4.4530708 4.4609233 :EIG01141: 4.4630801 4.4647465 4.4653726 4.4668112 4.4713648 :EIG01146: 4.4723265 4.4741114 4.4795159 4.4885142 4.4929374 :EIG01151: 4.4947715 4.4959946 4.5011608 4.5018032 4.5057613 :EIG01156: 4.5062981 4.5149756 4.5162588 4.5195731 4.5213343 :EIG01161: 4.5225105 4.5389565 4.5394074 4.5408211 4.5444775 :EIG01166: 4.5478991 4.5531204 4.5583636 4.5598084 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******************************************************** ------- Sr2IrO4-AFM2.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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.263151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.055214.0457 1.0351 1.0352 1.0326 0.6816 1.2632 0.7044 1.2886 1.2887 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: 2.0256 -6.1657 5.8365 -3.0927 0.3214 -0.2705 14.0011 -3.6503 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: 0.1452 0.2190 0.1458 0.2419 4.7338 0.4457 0.0446 0.2735 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00539 -0.00432 -0.01292 0.01831 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.263111 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.055214.0457 1.0351 1.0352 1.0326 0.6816 1.2632 0.7044 1.2886 1.2887 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 -6.1657 5.8365 -3.0927 0.3219 -0.2701 14.0011 -3.6502 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: 0.1452 0.2188 0.1458 0.2421 4.7333 0.4457 0.0446 0.2732 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00357 0.00252 -0.01554 0.01911 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504448 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1608 0.0140 1.7680 1.7682 1.7308 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.9002 5.2134 -0.5883 0.0109 -0.3916 0.0017 -0.5041 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0327 0.3191 0.1675 0.3207 0.1499 0.3049 0.0123 0.3031 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09969 -3.28392 3.11676 -6.21645 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.503929 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9461 5.3807 0.1602 0.0140 1.7680 1.7679 1.7307 0.0456 0.0360 0.0194 0.0319 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: 1.9132 -1.9002 5.2136 -0.5883 0.0113 -0.3785 0.0017 -0.5009 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 0.3195 0.1671 0.3205 0.1489 0.3041 0.0124 0.3026 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09913 -3.25743 3.09181 -6.19094 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504349 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3808 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9133 -1.9001 5.2133 -0.5882 0.0109 -0.3918 0.0017 -0.5034 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 0.3190 0.1675 0.3207 0.1498 0.3052 0.0123 0.3033 QXX QXY QYY QZZ UP TO R :VZZ005: 3.10105 3.28385 3.11543 -6.21649 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504044 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9461 5.3808 0.1603 0.0141 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 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: 1.9132 -1.9003 5.2137 -0.5884 0.0113 -0.3780 0.0017 -0.5013 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 0.3192 0.1671 0.3207 0.1490 0.3040 0.0124 0.3026 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10029 3.25627 3.08909 -6.18938 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481802 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7911 0.0137 0.0033 1.3124 1.3127 1.1950 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1079 -0.1899 0.0028 -1.1714 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: 0.0328 0.2379 3.6831 0.2868 0.0109 0.4059 0.0026 0.4179 QXX QXY QYY QZZ UP TO R :VZZ007: -3.66993 -0.05017 -3.69179 7.36173 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481642 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7909 0.0137 0.0033 1.3122 1.3121 1.1956 0.0105 0.0010 0.0004 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: 1.6400 -0.6874 0.1135 -0.1816 0.0028 -1.1721 0.0007 -1.5698 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: 0.0328 0.2341 3.6773 0.2828 0.0109 0.4055 0.0026 0.4180 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66359 -0.07789 -3.65132 7.31491 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481777 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7910 0.0137 0.0033 1.3124 1.3127 1.1950 0.0105 0.0010 0.0004 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: 1.6400 -0.6873 0.1083 -0.1893 0.0028 -1.1703 0.0007 -1.5741 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0328 0.2385 3.6828 0.2869 0.0109 0.4058 0.0026 0.4179 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67192 0.07806 -3.69155 7.36348 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481566 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1955 0.0105 0.0010 0.0004 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: 1.6401 -0.6874 0.1134 -0.1817 0.0028 -1.1734 0.0007 -1.5709 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: 0.0328 0.2348 3.6773 0.2830 0.0109 0.4056 0.0026 0.4179 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66202 0.05200 -3.65459 7.31661 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611818 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8959 0.0362 0.0092 1.3000 1.3000 1.3864 0.0073 0.0137 0.0183 0.0073 0.0073 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: 1.6322 -0.7968 0.2432 -0.1512 0.0073 -1.4247 0.0018 -2.1700 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: 0.0349 0.2717 3.6526 0.2920 0.0289 0.4502 0.0074 0.4128 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10030 8.34680 3.09976 -6.20006 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611945 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8960 0.0362 0.0092 1.3001 1.3001 1.3865 0.0073 0.0136 0.0183 0.0073 0.0073 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: 1.6322 -0.7969 0.2432 -0.1512 0.0073 -1.4247 0.0018 -2.1702 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: 0.0349 0.2710 3.6528 0.2916 0.0289 0.4502 0.0074 0.4129 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10114 8.34678 3.10033 -6.20147 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.012690 :SUM : SUM OF EIGENVALUES = -751.119856406 :XSUM : SUM OF EIGENVALUES = -751.641562150 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3422459664 Phidc= 94.034624042 Eimp-TrlogGimp= -43.1277448827 Tr(Sigma*G)/2-Phidc= -50.6923780756 = 17.5633829876 sum_i Sigma_oo(i)*n(i)/2= 43.5833717208 *n/2= 44.2779119611 :EORB -29.8065711535 ------- Sr2IrO4-AFM2.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 22.536087747 0.000000000 0.000000000 22.536087747 :1S 001: 1S -5586.623055676 Ry :2S 001: 2S -975.814877716 Ry :2PP001: 2P* -934.595296059 Ry :2P 001: 2P -814.950664239 Ry :3S 001: 3S -227.534638747 Ry :3PP001: 3P* -209.096942996 Ry :3P 001: 3P -182.897534668 Ry :3DD001: 3D* -152.169251444 Ry :3D 001: 3D -146.508546018 Ry :4S 001: 4S -47.830206910 Ry :4PP001: 4P* -40.054013395 Ry :4P 001: 4P -33.857539604 Ry :4DD001: 4D* -21.126019284 Ry :4D 001: 4D -19.975868155 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 20.563237345 0.000000000 0.000000000 -20.563237345 :1S 002: 1S -5586.622914143 Ry :2S 002: 2S -975.814749928 Ry :2PP002: 2P* -934.595165301 Ry :2P 002: 2P -814.950535449 Ry :3S 002: 3S -227.534536196 Ry :3PP002: 3P* -209.096838433 Ry :3P 002: 3P -182.897433183 Ry :3DD002: 3D* -152.169144946 Ry :3D 002: 3D -146.508440489 Ry :4S 002: 4S -47.830144668 Ry :4PP002: 4P* -40.053951403 Ry :4P 002: 4P -33.857481978 Ry :4DD002: 4D* -21.125962537 Ry :4D 002: 4D -19.975812766 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 60.888843026 0.000000000 0.000000000 -60.888843026 :1S 003: 1S -1169.798217733 Ry :2S 003: 2S -157.408923033 Ry :2PP003: 2P* -143.147165859 Ry :2P 003: 2P -138.119157483 Ry :3S 003: 3S -23.407918401 Ry :3PP003: 3P* -18.229140193 Ry :3P 003: 3P -17.458382182 Ry :3DD003: 3D* -8.371539852 Ry :3D 003: 3D -8.237047754 Ry 4.ATOM Sr2 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 70.674696563 0.000000000 0.000000000 -70.674696563 :1S 004: 1S -1169.797931676 Ry :2S 004: 2S -157.408683676 Ry :2PP004: 2P* -143.146920291 Ry :2P 004: 2P -138.118913018 Ry :3S 004: 3S -23.407721820 Ry :3PP004: 3P* -18.228943695 Ry :3P 004: 3P -17.458187080 Ry :3DD004: 3D* -8.371346298 Ry :3D 004: 3D -8.236854721 Ry 5.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 60.605314638 0.000000000 0.000000000 -60.605314638 :1S 005: 1S -1169.797952604 Ry :2S 005: 2S -157.408674040 Ry :2PP005: 2P* -143.146913976 Ry :2P 005: 2P -138.118906091 Ry :3S 005: 3S -23.407700947 Ry :3PP005: 3P* -18.228922482 Ry :3P 005: 3P -17.458165293 Ry :3DD005: 3D* -8.371322047 Ry :3D 005: 3D -8.236830245 Ry 6.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 69.846069987 0.000000000 0.000000000 -69.846069987 :1S 006: 1S -1169.798108233 Ry :2S 006: 2S -157.408851009 Ry :2PP006: 2P* -143.147088730 Ry :2P 006: 2P -138.119081268 Ry :3S 006: 3S -23.407887241 Ry :3PP006: 3P* -18.229108973 Ry :3P 006: 3P -17.458352203 Ry :3DD006: 3D* -8.371510313 Ry :3D 006: 3D -8.237018665 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 274.119972101 0.000000000 0.000000000 -274.119972101 :1S 007: 1S -36.558849951 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 273.316931587 0.000000000 0.000000000 -273.316931587 :1S 008: 1S -36.558957665 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 274.122272054 0.000000000 0.000000000 -274.122272054 :1S 009: 1S -36.558841098 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 273.298881576 0.000000000 0.000000000 -273.298881576 :1S 010: 1S -36.558913173 Ry 11.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 217.649585918 153.901207535 -153.898725090 -0.971074258 :1S 011: 1S -36.613592285 Ry 12.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 217.613329180 153.873849401 -153.875033291 0.934685442 :1S 012: 1S -36.613671050 Ry ------- Sr2IrO4-AFM2.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998637 :CINT Core integral, Spin Up atom 2 45.99998637 :CINT Core integral, Spin Up atom 3 27.99980429 :CINT Core integral, Spin Up atom 4 27.99980427 :CINT Core integral, Spin Up atom 5 27.99980428 :CINT Core integral, Spin Up atom 6 27.99980428 :CINT Core integral, Spin Up atom 7 1.99999998 :CINT Core integral, Spin Up atom 8 1.99999998 :CINT Core integral, Spin Up atom 9 1.99999998 :CINT Core integral, Spin Up atom 10 1.99999998 :CINT Core integral, Spin Up atom 11 1.99999998 :CINT Core integral, Spin Up atom 12 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7701.942723 0.000000 5496468.681953 5504170.624676 :RTO002: 2 7701.924367 0.000000 5496468.628592 5504170.552959 :RTO003: 3 163.910932 0.000000 72195.829334 72359.740266 :RTO004: 4 163.927403 0.000000 72195.825953 72359.753357 :RTO005: 5 163.908625 0.000000 72195.827635 72359.736260 :RTO006: 6 163.930539 0.000000 72195.826353 72359.756892 :RTO007: 7 15.099860 0.000000 304.081991 319.181850 :RTO008: 8 15.100943 0.000000 304.081807 319.182750 :RTO009: 9 15.100059 0.000000 304.082019 319.182078 :RTO010: 10 15.101190 0.000000 304.081845 319.183035 :RTO011: 11 14.906810 0.000000 304.063109 318.969920 :RTO012: 12 14.906863 0.000000 304.063184 318.970047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 84.3431913 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2631376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2630975 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042525 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5037328 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041535 :NTO006: TOTAL CHARGE IN SPHERE 6 = 35.5038481 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.4818022 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.4816416 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4817765 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815658 :NTO011: TOTAL CHARGE IN SPHERE 11 = 7.6118179 :NTO012: TOTAL CHARGE IN SPHERE 12 = 7.6119452 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00933 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 84.3400200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2632026 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2631958 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5040659 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5042589 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5041594 :OTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040333 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.4815964 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.4815729 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4815708 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4815732 :OTO011: TOTAL CHARGE IN SPHERE 11 = 7.6114601 :OTO012: TOTAL CHARGE IN SPHERE 12 = 7.6114228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001023 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003570 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002299 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004451 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000339 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0001688 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0003138 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001634 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0003643 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000973 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0004175 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0006177 :DIS : CHARGE DISTANCE ( 0.0006177 for atom 12 spin 1) 0.0003104 :BIG check (qbig,qrms,qtot) 0.206D-03 0.253D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.094242007598350E-009 56 :PLANE: INTERSTITIAL TOTAL 102.89564 DISTAN 0.180D-02 % :CHARG: CLM CHARGE TOTAL 5.82511 DISTAN 0.435D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.223D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Bounds 0.720D-01 0.200D+00 0.129D+00 0.720D-01 :DIRM : MEMORY 8/8 RESCALE 2.229 RED 0.637 PRED 0.394 NEXT 0.776 :INFO : DMIXM and Projections 0.720D-01 0.776D+00 :DIRP : |BROYD|= 0.503D-02 |PRATT|= 0.385D-03 ANGLE= 71.2 DEGREES :DIRB : |BROYD|= 0.816D-02 |PRATT|= 0.880D-03 ANGLE= 73.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 84.3294864 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2638060 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2638054 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5042906 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5042720 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5042076 :CTO006: TOTAL CHARGE IN SPHERE 6 = 35.5040952 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.4816537 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.4816439 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4816683 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4816843 :CTO011: TOTAL CHARGE IN SPHERE 11 = 7.6116436 :CTO012: TOTAL CHARGE IN SPHERE 12 = 7.6116071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1480.00000 1480.00000 :ENE : ********** TOTAL ENERGY IN Ry = -392335.57972738 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 6.756 0.000 0.000 -6.756 partial forces :FOR002: 2.ATOM 5.542 0.000 0.000 5.542 partial forces :FOR003: 3.ATOM 4.740 0.000 0.000 -4.740 partial forces :FOR004: 4.ATOM 4.822 0.000 0.000 -4.822 partial forces :FOR005: 5.ATOM 4.870 0.000 0.000 -4.870 partial forces :FOR006: 6.ATOM 5.075 0.000 0.000 -5.075 partial forces :FOR007: 7.ATOM 90.144 0.000 0.000 90.144 partial forces :FOR008: 8.ATOM 89.374 0.000 0.000 89.374 partial forces :FOR009: 9.ATOM 90.341 0.000 0.000 90.341 partial forces :FOR010: 10.ATOM 89.515 0.000 0.000 89.515 partial forces :FOR011: 11.ATOM 79.002 -55.871 55.855 0.278 partial forces :FOR012: 12.ATOM 78.902 -55.782 55.803 0.008 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -6.756 partial forces :FCA002: 2.ATOM 0.000 0.000 5.542 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.740 partial forces :FCA004: 4.ATOM 0.000 0.000 -4.822 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.870 partial forces :FCA006: 6.ATOM 0.000 0.000 -5.075 partial forces :FCA007: 7.ATOM 0.000 0.000 90.144 partial forces :FCA008: 8.ATOM 0.000 0.000 89.374 partial forces :FCA009: 9.ATOM 0.000 0.000 90.341 partial forces :FCA010: 10.ATOM 0.000 0.000 89.515 partial forces :FCA011: 11.ATOM -55.871 55.855 0.278 partial forces :FCA012: 12.ATOM -55.782 55.803 0.008 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -6.755614662 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 5.541930291 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.740130836 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -4.821809507 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.870424485 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -5.075288983 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.143866578 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 89.374368764 partial forces :FGL009: 9.ATOM 0.000000000 0.000000000 90.341493074 partial forces :FGL010: 10.ATOM 0.000000000 0.000000000 89.514982661 partial forces :FGL011: 11.ATOM -55.870726556 55.854743625 0.277580170 partial forces :FGL012: 12.ATOM -55.782037704 55.802581593 0.008130962 partial forces