calculation interrupted

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DAHAME
Posts: 9
Joined: Sat May 09, 2015 12:52 pm

calculation interrupted

Post by DAHAME » Sat May 09, 2015 1:48 pm

Hi my friends. I am doing a NLO calculation, unfortunately the electric current is interrupted in the middle of ndtset4. my question is: are there a way to not repeat all atomic displacements already accomplished.

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: calculation interrupted

Post by jzwanzig » Mon May 11, 2015 6:56 pm

datasets that are finished can be reused as input files. You will probably have to re-name the files say as "gsi_WFK" instead of "gso_WFK" depending on how you set up your file of file names, and also you would use input variables like "irdwfk" instead of "getwfk".
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

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