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polarization and multidataset

Posted: Mon Feb 28, 2011 7:52 am
by mina
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.

Re: polarization and multidataset

Posted: Thu Mar 03, 2011 12:19 pm
by jzwanzig
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).