[Wien] MAE of Co hcp

[Peter Blaha]

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>
>
>
>
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-- 

                                       P.Blaha
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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/
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