--------- :ITE045: 45. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuCoGa5( PRL 100, 075403 2008 A.Hiess ) LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.99849 7.99849 12.82158 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 820.27051 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 100 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.24591E+00 :EFG001: EFG = 8.33931 *10**21 V / m**2 V20 TOT/SRF= 7.22205 0.01706 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.16965 0.00000 0.00000 -4.16965 0.00000 0.00000 0.00000 -4.16965 0.00000 0.00000 -4.16965 0.00000 0.00000 0.00000 8.33931 0.00000 0.00000 8.33931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Co1 VCOUL-ZERO = 0.59708E+00 :EFG002: EFG = -1.37517 *10**21 V / m**2 V20 TOT/SRF= -1.19093 -0.07896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.68759 0.00000 0.00000 0.68759 0.00000 0.00000 0.00000 0.68759 0.00000 0.00000 0.68759 0.00000 0.00000 0.00000 -1.37517 0.00000 0.00000 -1.37517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ga1 VCOUL-ZERO = 0.44752E+00 :EFG003: EFG = 8.69420 *10**21 V / m**2 V20 TOT/SRF= 7.52939 0.00559 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.34710 0.00000 0.00000 -4.34710 0.00000 0.00000 0.00000 -4.34710 0.00000 0.00000 -4.34710 0.00000 0.00000 0.00000 8.69420 0.00000 0.00000 8.69420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 Ga2 VCOUL-ZERO = 0.42689E+00 :EFG004: EFG = 13.24993 *10**21 V / m**2 V20 TOT/SRF= -4.13362 0.01970 V22 TOT/SRF= -10.86339 -0.01228 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.47684 0.00000 0.00000 -8.47684 0.00000 0.00000 0.00000 13.24993 0.00000 0.00000 13.24993 0.00000 0.00000 0.00000 -4.77309 0.00000 0.00000 -4.77309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.27953 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 169.628 0.000 0.000 -169.628 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3359815E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3359815E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2308109E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2308109E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1678777E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1678777E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3150452E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3150452E-03 :DEN : DENSITY INTEGRALS = -31341.07726373 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.18818 0.30205 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -2.09160 -1.18818 -0.90342 v5,v5c,v5x -0.40418 0.30205 -0.70623 :VZERY:v0,v0c,v0x -0.77119 0.00000 -0.77119 v5,v5c,v5x -0.77119 0.00000 -0.77119 :VZERX:v0,v0c,v0x -3.17617 -2.14928 -1.02689 v5,v5c,v5x -1.21167 -0.55747 -0.65421