[Wien] Regarding Restart of NMR Calculations

[Peter Blaha]

In principle yes, but you have to look into the x_nmr script and
create the missing directories and data manually and then start the 
lapw1 steps in the different directories also manually.
It is, however, not possible to complete a step like   x_nmr -mode lapw1
automatically or with any standard-options, if it was interrupted.

Once this is done, you can use the x_nmr script and do the individual 
steps like lapw2, lcore, current, integ,... with the script.

So unless you really understand scripting and details of wien2k, most 
likely the answer is "no".

Regards
On 12/05/2017 09:10 AM, sandeep Kumar wrote:
> Dear Dr. Robert Laskowski and Prof. Peter Blaha,
>
> I am using WIEN2k 17.1 version to compute the NMR chemical shifts of a
> compound. Due to power shutdown, my calculations stopped. But some part
> of calculations has completed. I have nmr_q0, nmr_pqx, nmr_pqy
> directories but nmr_pyz is not completed.
>
> My question is " May it possible to restart NMR calculation where it
> stopped? Please suggest me what should I do?  I would be thankful to
> both of you.
>
> Waiting eagerly for your reply!
>
>
> Thanks and regards
>
>
> Sandeep
>
> --
> Dr. Sandeep Kumar, Post-doc
> Department of Chemistry,
> The Lise Meitner-Minerva Center for Computational Quantum Chemistry &
> The Institute for Nanotechnology and Advanced Materials,
> Bar-Ilan University, Ramat-Gan 52900, Israel
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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