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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