[Pw_forum] about kind of ibrav, cell parameters and thermo_pw.

[Andrea Dal Corso]

On Sun, 2014-06-29 at 02:43 +0300, Mutlu COLAKOGULLARI wrote:
> Hello,
> 
> MAIN PROBLEM:
> I want to use thermo_pw code but it does not allow to use of ibrav=0.
> 

These are present limitations of thermo_pw. BZ plot and paths with
Ibrav=13, 14, 0 are not implemented. For the other properties there is
very limited support and symmetry is not used.


Andrea


> STORY:
> The conventional cell of crystalline interested  is monoclinic type with 
> Beta angle (ibrav=-12). In order to find primitive cell I used pymatgen 
> code and then aconvasp-online. The final cell is MCLC5 type with cell 
> parameters (W. Setyawan and S. Curtarolo's paper; 
> http://arxiv.org/abs/1004.2974v1)  as following:
> 
> CELL_PARAMETERS angstrom
>   5.38800000000   5.38950024192225    0.0000000000
> -5.3880000000    5.38950024192225    0.0000000000
>   0.0000000000    2.71796558242205   15.42537623828894
> 
> I have tested the MCLC5 cell type with xcrysden-kpath visualization. 
> Everything is looking fine to me. In pw.x code I can use it safely with 
> ibrav=0 but thermo_pw code.  The cell vectors are different from 
> ibrav=12,-12,13. If I transform the Niggle form then I get the 
> tricilinic type which is not proper for thermo_pw code, too. Here is the 
> end of my knowledge.
> 
> QUESTION:
> How can I transform the above cell parameters to the correct kind of 
> ibrav type and celldm(1,...,6)?
> 
> with my best wishes,
> 
>       Mutlu.
> 
> -- 
> PhD. Mutlu ÇOLAKOĞULLARI
> Trakya Üniversitesi
> Fen Fakültesi
> Fizik Bölümü
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it