[Wien] Structure optimization of a monoclinic lattice

[Gavin Abo]

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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