there is no need for the number of pools to be a whole divisor of the number of k-point. This would produce the optimal balance but is not necessary. The k-points are distributed across pools as evenly as possible so that there is at most one kpoint difference (example: 10 kpoints in 4 pools are distributed as 3,3,2,2).
The number of points that matters is the number that the code needs to compute: that is the number of inequivalent point AFTER the symmetry checks have been performed in a scf run, and the number of points given in input in the case of a nscf calculation. stefano SISSA and DEMOCRITOS On 04/14/2011 02:05 AM, shu xu wrote: > Hi, > > How should I set up npool for nscf? > Shall I use an integer which is divided exactly by the number of K_POINTS in > scf or an integer > which is divided exactly by the number of k points along the k-path I choose > for the band structure? > > Shu > > NCSU > PHD > Physics > On Wed, Apr 13, 2011 at 1:40 PM, Paolo Giannozzi<giannozz at > democritos.it>wrote: > >> On Apr 13, 2011, at 14:10 , Eduardo Ariel Menendez Proupin wrote: >> >>> Does it makes sense to use npool in a non self consistent calculation >>> (for DOS) with pw.x ? >> it should - P. >> >> --- >> Paolo Giannozzi, Dept of Chemistry&Physics&Environment, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110414/a8b5dc9e/attachment.htm
