[Wien] error in optimization

[Muhammad Sajjad]

Dear Gavin
Thank you. Now the calculation is running well.
Regards
M. Sajjad

On Sun, May 26, 2013 at 10:45 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

>  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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