Thank you very much for your suggestions! On Fri, Oct 15, 2010 at 8:01 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:
> No, you are NOT using P1 symmetry (but you have 24 symops.) > > As I said, you have to find a "common" symmetry for all your cases. Your > struct file definitely > does not do this. > > If you are unable to manage this by yourself, eventually you may have to > use a trick like > "adding a 3rd atom at some arbitrary position", so that the WIEN2k > initialization programs > really find P1 symmetry with only ONE symop. (or the common one). Stop the > initialization > after kgen. > After you have this, remove the 3rd atom from struct and in* files and run > lstart and dstart > to complete the initialization. > The runsp > save_lapw > The do the spinorbit+lapw2 for the two directions. > > PS: Please note: As far as I remember, the MAE of Co is only a few mycroRy, > i.e. one had to use > enormous k-meshes to get anything meaningful (and LDA/GGA is wrong anyway > ?). Check literature. > > > Am 13.10.2010 10:27, schrieb Bin Shao: > >> Dear Prof. Peter Blaha, >> >> With your suggestion, I recalculate the hcp Co in P1 symmetry with >> experiment parameters, and the k-mesh is 40x40x24. Then I get the energy in >> (001), (100) and (010) direction. >> But I find that the energy in (100) is large than (001) and that in (010) >> is smaller than (001). In my opinion, they should be the same in (100) and >> in (010) direction. >> >> Please give me some comments, and the attachment is my struct file. >> >> Thank you in advance! >> >> Best, >> >> On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha < >> pblaha at theochem.tuwien.ac.at <mailto: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> >> <mailto:binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto: >> 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 <mailto:blaha at >> theochem.tuwien.ac.at> >> WWW: http://info.tuwien.ac.at/theochem/ >> >> -------------------------------------------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto: >> 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 <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. 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