[Wien] Time taken to run a 60 atom/cell program

[Laurence Marks]

1200 kpoints, and RKMAX 8 are probably both much too large in most cases.
With reasonable values 1 iteration is maybe 15 minutes.

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Feb 13, 2012 9:33 PM, "Ghosh SUDDHASATTWA" <ssghosh at igcar.gov.in> wrote:

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>
> 60 atoms/cell is a very large primitive cell/supercell. I once tried with
> 58 atoms /cell with 1200 k-points and RMT=8.00. 1 SCF cycle took almost
> over 3 hours on 72 processors. So I reduced my k-mesh and ran the SCF
> (non-availability of processors !!!!). ****
>
> If you do the same, may be on 100 processors, then you can expect 1 SCF
> cycle to take around 1-2 hours. ****
>
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>  ------------------------------
>
> *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *****Chee-Keong** *
> *Tan****
> *Sent:* Monday, February 13, 2012 8:28 PM
> *To:* wien at zeus.theochem.tuwien.ac.at
> *Subject:* [**Wien**] Time taken to run a 60 atom/cell program****
>
> ** **
>
> Dear all,****
>
> ** **
>
> I am new to this Wien2k program. So would you please answer me? Will it
> take only hours or 1-2 days to run? ****
>
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>
> I know the question might be too trivial, but hopefully those who have
> experiences can help me out.****
>
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>
> Thanks,****
>
> chee ****
>
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