[Wien] MAE of Co hcp

[Bin Shao]

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>>
>>
>>
>>
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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 <mailto:blaha at theochem.tuwien.ac.at>
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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 <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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