[Wien] mBJ Calc.

[hüsnü kara]

Dear Wien Users,

I tried to get mBJ Calculation for non-polarized case.
1- StructGen
2- Initialization Calc.
3- Run Scf
4- UserGuide 4.5.9 modified Becke-Johnson potential (mBJ) for band gaps

It doesn't work. Please. Insides of some files are below:



*inm.vresp:*






*PRATT  0.0   NO   (BROYD/PRATT, extra charge (+1 for additional e),
norm)1.00            mixing FACTOR for BROYD/PRATT scheme1.00  1.00      PW
and CLM-scaling factors9999  8         idum, HISTORY*






*in0:TOT   28    (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS,
46:HTBS)R2V      IFFT      (R2V)  60  60  60    1.00  1    min
IFFT-parameters, enhancement factor, iprint*






*in0_grr:TOT   50    (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS,
46:HTBS)R2V      IFFT      (R2V)  60  60  60    1.00  1    min
IFFT-parameters, enhancement factor, iprint*







*inm:PRATT   0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e),
norm)0.20            mixing FACTOR for BROYD/PRATT scheme1.00  1.00      PW
and CLM-scaling factors9999  8         idum, HISTORY*


















*r2V:                exchange correlation potential BY 15. ITERATION (NORM:
CLM=CLM*R*R)   ATOMNUMBER =  1   NUMBER OF LM  5   VLM(R) FOR L  0   M= 0
-6.053303198190E-08-6.272629454912E-08-6.499597625308E-08-6.735637908397E-08
-6.982050077048E-08-7.237554738482E-08-7.503021850388E-08-7.779474999582E-08
-8.066836205066E-08-8.365904124296E-08-8.677068320155E-08-9.000927700758E-08
............................................................................................................................................
............................................................................................................................................*

Are there any problems in these files?

Best regards,
-- 

Hüsnü Kara
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