[Wien] MAE of Co hcp

[Peter Blaha]

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
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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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