polarization and multidataset

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mina
Posts: 110
Joined: Mon Sep 27, 2010 8:44 am

polarization and multidataset

Post by mina » Mon Feb 28, 2011 7:52 am

Dear all,
i am working on polarization of Bifeo3.i have studied its tutorials.when i see input files in abinit about polarization tests/v5/t12.in and t13.in there is anoter part t12.in.FromPHermet and t13.in.From.PHermet that in those test there is ndtset 3 and multidataset but in t12.in and t13.in there is just one data and one xcart.what is the difference beteween t13.in and t13.in.FromPHermet?why one of this tests use multidataset to calculation of polarization and another no?
Best regards.

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

Re: polarization and multidataset

Post by jzwanzig » Thu Mar 03, 2011 12:19 pm

Tests v5/t112 and v5/t113 got moved to the tests/seq group after I re-wrote the PAW Berry's phase implementation code. The original implementation only worked in serial, I added various changes that included parallelization over k points. In v5, no version of t112 or t113 is actually executed (see v5/tests.cnf, those entries are among the ones commented out).
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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