[Wien] mBJ calculation

Sat Jul 7 06:20:24 CEST 2012

If you are using w2web to calculate and display the band structure:
- "plot bandstructure" uses the plot files generated by "x spaghetti"
- "x spaghetti" uses the case.energy files generated by "x lapw1 -band"
- "x lapw1 -band" uses the charge density generated by the [hopefully
converged] SCF cycle

So if you have only calculated the SCF cycle using the mBJ potential, you
will need to run lapw1 -band and spaghetti again to plot the mBJ band
structure.

Greg

On Thu, Jul 5, 2012 at 8:42 PM, Jameson Maibam
<j.maibam_official at yahoo.com>wrote:

> 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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