Dear Gavin Thank you for your guidance. I am sorry to say that I can not find the relative solution or might be I am following your instruction in wrong way. I am displaying the data that OPT.ino contains in my case
*TOT 11 (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)* *NR2V IFFT (R2V)* * 48 48 72 1.00 1 min IFFT-parameters, enhancement factor, iprint* According to the link http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html how should I change this file. With Regards M. SAJJAD
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