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
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