Dear Prof. Peter Blaha, Thank you for your suggestion.
So if I use the space group P1 for all the cases, it will be ok just for more cpu time. On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > If you change the k-mesh, you need to recalculate also lapw1. > > However, the proper approach is to find a symmetry (usually the "lower" > one), which accommodates > both directions of the magnetization (usually you can run also the "higher" > symmetry case with the > low symmetry). Run already the non-SO calculation in this symmetry and then > use only > lapwso/lapw2 with the two directions in case.inso. > > > > Am 12.10.2010 05:24, schrieb Bin Shao: > >> Dear all, >> >> I intend to calculate the MAE of hcp Co with force theorem. After the >> nosoc scf calculation, I add the soc non-selfconsistently with the >> directions of M || c and M || a, >> respectively. I use the initso_lapw to prepare the input files which >> creats new structs and new klists for spin-polarized case. Then I run the >> program by commands >> >> x lapwso -up -p >> x lapw2 -c -up -p >> x lapw2 -c -dn -p >> >> But here comes some errors in lapw2, >> >> "dnlapw2.error" >> >> ---------------------------------------------------------------------------------------- >> 'FERMI' - number of k-points inconsistent when reading kgen >> 'FERMI' - check IN1 and KGEN files! >> ** testerror: Error in Parallel LAPW2 >> >> ---------------------------------------------------------------------------------------- >> >> Before Co hcp, I calculated the case of Fe monolayer with the same >> approach, but no errors. How to deal with the problem or do I need to >> provide some more input files? >> >> Any suggestion will be appriciated, thank you in advance! >> >> Best regards, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101012/ee92a30b/attachment.htm>