[Wien] MAE of Co hcp

[Bin Shao]

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>
>>
>>
>>
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>>
>
> --
>
>                                      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/
> --------------------------------------------------------------------------
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-- 
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
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