<div dir="ltr"><div><div><div><div><div><div><font size="4">Dear Wien Users,<br><br></font></div><font size="4">I tried to get mBJ Calculation for non-polarized case.<br></font></div><font size="4">1- StructGen<br></font></div>
<font size="4">2- Initialization Calc.<br></font></div><font size="4">3- Run Scf<br></font></div><font size="4">4- UserGuide </font><font size="4">4.5.9 modified Becke-Johnson potential (mBJ) for band gaps<br></font></div>
<font size="4"><br>It doesn't work. Please. Insides of some files are below:<br></font><div><div><div><div><div><div><div><br><br><font size="4"><b>inm.vresp:<br></b></font><div><font size="4"><b><br><span style="color:rgb(255,0,0)">PRATT 0.0 NO (BROYD/PRATT, extra charge (+1 for additional e), norm)<br>
1.00 mixing FACTOR for BROYD/PRATT scheme<br>1.00 1.00 PW and CLM-scaling factors<br>9999 8 idum, HISTORY</span><br><br></b></font></div><div><font size="4"><b>in0:<br><br><span style="color:rgb(255,0,0)">TOT 28 (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)<br>
R2V IFFT (R2V)<br> 60 60 60 1.00 1 min IFFT-parameters, enhancement factor, iprint<br></span><br></b></font></div><div><font size="4"><b>in0_grr:<br><br><span style="color:rgb(255,0,0)">TOT 50 (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)<br>
R2V IFFT (R2V)<br> 60 60 60 1.00 1 min IFFT-parameters, enhancement factor, iprint</span><br><br></b></font></div><div><font size="4"><b>inm:<br><br><span style="color:rgb(255,0,0)">PRATT 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)<br>
0.20 mixing FACTOR for BROYD/PRATT scheme<br>1.00 1.00 PW and CLM-scaling factors<br>9999 8 idum, HISTORY</span><br><br></b></font></div><div><b><font size="4">r2V:<br><br></font><span style="color:rgb(255,0,0)"><font size="4"> exchange correlation potential BY 15. ITERATION (NORM: CLM=CLM*R*R)<br>
<br><br> ATOMNUMBER = 1<br> NUMBER OF LM 5<br><br><br> VLM(R) FOR L 0 M= 0<br><br> -6.053303198190E-08-6.272629454912E-08-6.499597625308E-08-6.735637908397E-08<br> -6.982050077048E-08-7.237554738482E-08-7.503021850388E-08-7.779474999582E-08<br>
-8.066836205066E-08-8.365904124296E-08-8.677068320155E-08-9.000927700758E-08<br> ............................................................................................................................................<br>
............................................................................................................................................<br></font><br><br></span></b></div><div><b><br clear="all"></b></div><div><font size="4">Are there any problems in these files</font><font size="4">?</font><br>
<br></div><div><font size="4">Best regards,<br></font></div><div><font size="4">-- <br></font><div dir="ltr"><div><font size="4"><b><font face="georgia,serif"><br></font></b></font></div><div><font size="4">Hüsnü Kara</font></div>
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