--------- :ITE027: 27. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54554E+00 :EFG001: EFG = 0.44009 *10**21 V / m**2 V20 TOT/SRF= 0.38113 -0.00935 V22 TOT/SRF= 0.00361 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21643 0.00000 0.00000 -0.21643 0.00000 0.00000 0.00000 -0.22366 0.00000 0.00000 -0.22366 0.00000 0.00000 0.00000 0.44009 0.00000 0.00000 0.44009 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 = 0.01643 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54554E+00 :EFG002: EFG = 0.44109 *10**21 V / m**2 V20 TOT/SRF= 0.38200 -0.00934 V22 TOT/SRF= 0.00285 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21770 0.00000 0.00000 -0.21770 0.00000 0.00000 0.00000 -0.22340 0.00000 0.00000 -0.22340 0.00000 0.00000 0.00000 0.44109 0.00000 0.00000 0.44109 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 = 0.01292 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28607E+00 :EFG003: EFG = -0.97803 *10**21 V / m**2 V20 TOT/SRF= 0.42604 0.00207 V22 TOT/SRF= -0.73205 -0.00355 V22M TOT/SRF= 0.00007 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97803 0.00007 0.00000 -0.97803 0.00000 0.00000 0.00007 0.48608 0.00000 0.00000 0.48608 0.00000 0.00000 0.00000 0.49195 0.00000 0.00000 0.49195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00600 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14648E+00 :EFG004: EFG = -11.38766 *10**21 V / m**2 V20 TOT/SRF= 4.93727 0.02762 V22 TOT/SRF= -8.53712 -0.04784 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.38766 -0.00001 0.00000 -11.38766 0.00000 0.00000 -0.00001 5.68659 0.00000 0.00000 5.68659 0.00000 0.00000 0.00000 5.70107 0.00000 0.00000 5.70107 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 = 0.00127 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 111.335 -111.335 -0.018 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719004E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2718994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2718994E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880414E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880414E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2314927E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2314927E-04 :DEN : DENSITY INTEGRALS = -24455.77183515 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29434 -0.29434 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61314 -0.61314 :VZERO:v0,v0c,v0x -1.07143 -0.29434 -0.77709 v5,v5c,v5x -1.07143 -0.29434 -0.77709 :VZERY:v0,v0c,v0x -1.42039 -0.61314 -0.80725 v5,v5c,v5x -1.42039 -0.61314 -0.80725 :VZERX:v0,v0c,v0x -0.45090 0.20477 -0.65567 v5,v5c,v5x -0.45090 0.20477 -0.65567