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/ --------------------------------------------------------------------------