[Wien] Structure optimization of a monoclinic lattice

[shamik chakrabarti]

Dear Prof. Gavin,

                      Thank you so much for your elaborated reply. It works.

Thanks once again,

with best regards,


On Sat, 26 Jun 2021 at 19:57, Gavin Abo <gabo13279 at gmail.com> wrote:

> I cannot remember for sure, but I think WIEN2k might need you to use
> 14_P21/a spacegroup setting in StructGen.  It looks like your struct file
> in StructGen has 14_P21/c.
>
> Have you perhaps went to:
>
> https://materialsproject.org/materials/mp-7944/#
>
> Click CIF next to Final Structure and click on Symmetrized to download
> NaSb_mp-7944_symmetrized.cif
>
> Then, did you go to:
>
> https://jp-minerals.org/vesta/en/download.html
>
> Download VESTA.
>
> Then, open VESTA 3.5.7 and drag/drop NaSb_mp-7944_symmetrized.cif into it.
>
> Click Edit -> Edit Data -> Unit Cell
>
> Select "P 21/a (Unique axis c)"
>
> Click Apply, then click OK
>
> Click File -> Export Data and Save as NaSb.cif
>
> Finally, get NaSb.struct using:
>
> cif2struct NaSb.cif
>
> If you have not done that, maybe give that a try.
>
> That should be because sgroup requires that you use the "14 [P 21/c]
> [unique axis c] [cell choice 1]" setting. The sgroup program uses coded
> names according to the International Tables 1992 [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08153.html
> ].  I believe "14 [P 21/c] [unique axis c] [cell choice 1]" may be
> equivalent to "P 21/a (Unique axis c)".
> On 6/26/2021 7:23 AM, shamik chakrabarti wrote:
>
> Dear Wien2k users,
>
>                           I am trying to do ABC & Gamma optimization of a
> monoclinic lattice. At the cif file of the structure, the angle Beta was
> greater than 90 while Alpha & Gamma were 90 degree. To incorporate with the
> usual formalism of wien 2k I have changed the angle Beta to Gamma & Gamma
> to Beta. I have also alternate b to c & c to b & also y-coordinates to z
> coordinates & z coordinates to y-coordinates. However, with this changed
> struct file when I saved the structure (file attached) the warning is
> coming as " space group is not consistent with cell parameters" & I not
> able to move further.
>
> Any response will be appreciated.
>
> Thanks in advance,
>
> with regards,
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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