[Wien] error in optimization

[Gavin Abo]

Change third line

48 48 72 1.0 1

to

0 0 0 2.0 1

or change IFFT-factor to 3

48 48 72 3.0 1

On 5/26/2013 7:27 AM, Muhammad Sajjad wrote:
> 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.in0 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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