[Wien] mBJ Calc.

[tran at theochem.tuwien.ac.at]

What do you mean by "It doesn't work"? Which problem occurs?


On Thu, 21 Aug 2014, hüsnü kara wrote:

> 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 scheme
> 1.00  1.00      PW and CLM-scaling factors
> 9999  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 scheme
> 1.00  1.00      PW and CLM-scaling factors
> 9999  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
> 
> 
> 
> 
>