[Wien] mBJ calculation
Jameson Maibam
j.maibam_official at yahoo.com
Fri Jul 6 05:42:00 CEST 2012
Dear sir,
I exactly dont know where these itteration files shown in the :log file are kept. But the scf files contains some pf the itteration informations. The following is the 17th iteration of my ZrO2 calculation.
:ITE017: 17. ITERATION
NATO : 3 INDEPENDENT AND 12 TOTAL ATOMS IN UNITCELL
SUBSTANCE: ZrO2
LATTICE = P :POT : POTENTIAL OPTION 5:LAT : LATTICE CONSTANTS= 9.73209 9.84548 10.05335 1.571 1.732 1.571:VOL : UNIT CELL VOLUME = 950.81035
MODE OF CALCULATION IS = RELA
NON-SPINPOLARIZED CALCULATION:IFFT : FFT-parameters: 80 80 80 Factor: 2.00
ATOMNUMBER= 1 Zr VCOUL-ZERO = -0.12600E+00:EFG001: EFG = 5.41284 *10**21 V / m**2
V20 TOT/SRF= 4.24621 0.02003
V22 TOT/SRF= 0.69937 0.00912
V22M TOT/SRF= 0.13891 -0.00174
V21 TOT/SRF= -1.89512 -0.01612
V21M TOT/SRF= 0.30616 0.00278
-1.75219 0.13891 -1.89512 -2.20656 0.00000 0.00000
0.13891 -3.15092 0.30616 0.00000 5.41284 0.00000
-1.89512 0.30616 4.90311 0.00000 0.00000 -3.20628
MAIN DIRECTIONS OF THE EFG 1.0000 -0.2639 -0.2081
0.2303 0.0315 1.0000
0.2566 1.0000 -0.0864:ANG001: ANGLE WITH OLD X-AXIS = 18.6
:ETA001: ASYMM. ETA = 0.18469
ATOMNUMBER= 2 O VCOUL-ZERO = 0.64559E+00:EFG002: EFG = -0.98256 *10**21 V / m**2
V20 TOT/SRF= 0.44419 -0.20504
V22 TOT/SRF= -0.52406 0.14258
V22M TOT/SRF= 0.41205 -0.77124
V21 TOT/SRF= -0.32452 0.07506
V21M TOT/SRF= -0.02992 0.55736
-0.78051 0.41205 -0.32452 -0.98256 0.00000 0.00000
0.41205 0.26761 -0.02992 0.00000 0.64577 0.00000
-0.32452 -0.02992 0.51290 0.00000 0.00000 0.33679
MAIN DIRECTIONS OF THE EFG 1.0000 -0.3654 0.2081
-0.3246 -0.4773 1.0000
0.2105 1.0000 0.5533:ANG002: ANGLE WITH OLD X-AXIS = 22.8
:ETA002: ASYMM. ETA = 0.31446
ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00:EFG003: EFG = 1.20468 *10**21 V / m**2
V20 TOT/SRF= -0.33570 0.06055
V22 TOT/SRF= 0.44454 -0.12716
V22M TOT/SRF= 0.52706 -0.13794
V21 TOT/SRF= -0.63483 -0.02209
V21M TOT/SRF= -0.33100 -0.20650
0.63836 0.52706 -0.63483 1.20468 0.00000 0.00000
0.52706 -0.25072 -0.33100 0.00000 -0.49171 0.00000
-0.63483 -0.33100 -0.38763 0.00000 0.00000 -0.71297
MAIN DIRECTIONS OF THE EFG 1.0000 -0.5441 0.3431
0.4753 1.0000 0.3249
-0.4975 -0.1383 1.0000:ANG003: ANGLE WITH OLD X-AXIS = 32.7
:ETA003: ASYMM. ETA = 0.18366
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz:FHF001: 1.ATOM 278.324 210.815 -32.932 178.708
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz:FHF002: 2.ATOM 94.972 -34.235 -21.518 -85.934
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz:FHF003: 3.ATOM 112.901 -107.638 6.046 33.525
:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2358486E-02:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2358486E-02:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.9390908E-03:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.9390908E-03:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4710303E-03:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4710303E-03:DEN : DENSITY INTEGRAL = -12342.87558465 (Ry)
ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.36986 0.36986
ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.51341 -0.51341:VZERO:v0,v0c,v0x -0.42742 0.36986 -0.79728 v5,v5c,v5x -0.42742 0.36986 -0.79728:VZERY:v0,v0c,v0x -1.32299 -0.51341 -0.80958 v5,v5c,v5x -1.32299 -0.51341 -0.80958:VZERX:v0,v0c,v0x -0.32865 0.50338 -0.83203 v5,v5c,v5x -0.78281 0.13573 -0.91854
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zr :e__0001: OVERALL ENERGY PARAMETER IS 0.2874
OVERALL BASIS SET ON ATOM IS LAPW:E0_0001: E( 0)= 0.2874
LAPW:E0_0001: E( 0)= -3.0325 E(BOTTOM)= -3.655 E(TOP)= -2.410
LOCAL ORBITAL:E1_0001: E( 1)= -1.3450 E(BOTTOM)= -2.248 E(TOP)= -0.442
LAPW:E1_0001: E( 1)= 0.2874
LOCAL ORBITAL:E2_0001: E( 2)= 0.2874 E(BOTTOM)= -0.063 E(TOP)= -200.000
LAPW
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.2874
OVERALL BASIS SET ON ATOM IS LAPW:E0_0002: E( 0)= -0.6530 E(BOTTOM)= -1.576 E(TOP)= 0.270
LAPW:E0_0002: E( 0)= 0.2874
LOCAL ORBITAL:E1_0002: E( 1)= 0.2874
LAPW
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.2874
OVERALL BASIS SET ON ATOM IS LAPW:E0_0003: E( 0)= -0.6700 E(BOTTOM)= -1.590 E(TOP)= 0.250
LAPW:E0_0003: E( 0)= 0.2874
LOCAL ORBITAL:E1_0003: E( 1)= 0.2874
LAPW
K= 0.25000 0.25000 0.25000 1:RKM : MATRIX SIZE 1464LOs: 24 RKM= 8.00 WEIGHT= 4.00 PGR:
EIGENVALUES ARE::EIG00001: -2.9631997 -2.9614956 -2.9607545 -2.9597513 -1.3900559:EIG00006: -1.3876024 -1.3860460 -1.3759517 -1.3715795 -1.3704205:EIG00011: -1.3583027 -1.3544577 -1.3519274 -1.3503233 -1.3484535:EIG00016: -1.3454653 -0.7112512 -0.6793659 -0.6726172 -0.6637551:EIG00021: -0.6330967 -0.6311095 -0.6288649 -0.6170523 0.1613677:EIG00026: 0.1947020 0.2007997 0.2045033 0.2197929 0.2375885:EIG00031: 0.2499002 0.2557772 0.2821538 0.2909532 0.3129684:EIG00036: 0.3251620 0.3518413 0.3668857 0.3747604 0.3858650:EIG00041: 0.4014115 0.4143708 0.4243828 0.4307567 0.4348442:EIG00046: 0.4591275 0.4612036 0.4873698 0.7930204 0.8323672 :EIG00051: 0.8416845 0.8661977 0.8809937 0.8967024 0.9221802:EIG00056: 0.9344638 0.9463083 0.9708439 0.9970499 1.0198908:EIG00061:
1.0542748 1.0618796 1.0940323 1.1030579 1.1194174:EIG00066: 1.1460744 1.1742756 1.1850644 1.2256400 1.3066237:EIG00071: 1.3347101 1.3643998 1.4680921 1.5073836 1.5172594:EIG00076: 1.5801204 1.6235375 1.6481524 1.6647001 1.7130850:EIG00081: 1.7309907 1.7861614 1.8137344 1.8343676 1.8553003:EIG00086: 1.8781934 1.9208144 1.9460907 1.9873445 2.0074213:EIG00091: 2.0216925 2.0478855 2.0556019 2.0941404 2.1355366:EIG00096: 2.1381112 2.1899308 2.2062182 2.2379820 2.2474402 :EIG00101: 2.2663353 2.3141067 2.3514710 2.3770118 2.4226884:EIG00106: 2.4259697 2.4587686 2.4791664 2.4968443
********************************************************
:KPT : NUMBER OF K-POINTS: 2:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
Insulator, EF-inconsistency corrected:GAP : 0.3057 Ry = 4.157 eV (provided you have a proper k-mesh)
I also want to know which band structure is plotted after running the mBJ potential, i.e, before running mbj or after running mbj or do we have any choice of plotting?
Please help
Yours sincerely
Jameson Maibam
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