[Wien] Incorrect space group symbol

[Gavin Abo]

Using the cif you sent, I get the following:

username at computername:~/wiendata/Li3Ni2SbO6$ ls
Li3Ni2SbO6.cif
username at computername:~/wiendata/Li3Ni2SbO6$ grep space_group *.cif
_space_group_name_H-M_alt              'A 2/m'
_space_group_IT_number                 12
_space_group_symop_operation_xyz
username at computername:~/wiendata/Li3Ni2SbO6$ x cif2struct
  F �?UUUUUU�?
0.004u 0.004s 0:00.00 0.0%    0+0k 0+48io 0pf+0w
username at computername:~/wiendata/Li3Ni2SbO6$ x sgroup
error: gamma = 109.716000  and not equal 90. Exiting now.
error: gamma = 109.716000  and not equal 90. Exiting now.
diff: Li3Ni2SbO6.outputsgroup: No such file or directory
diff: Li3Ni2SbO6.outputsgroup1: No such file or directory
error: gamma = 109.716000  and not equal 90. Exiting now.
0.000u 0.002s 0:00.00 0.0%    0+0k 0+0io 0pf+0w
error: command   /home/username/WIEN2k/sgroup -wi Li3Ni2SbO6.struct -wo 
Li3Ni2SbO6.struct_sgroup  -set-TOL=0.00001 failed

Now, if I open Li3Ni2SbO6.cif in VESTA [1], click Edit -> Edit data -> 
Unit Cell.  I see that the cif file is in the A 2/m (Unique axis c) 
setting, which is the wrong setting for WIEN2k.  I select the B 2/m 
(Unique axis c), click OK, click File -> Export Data, and Save the new 
cif file.

Then, when I rerun with the new cif file, I get the following:

username at computername:~/wiendata/Li3Ni2SbO6$ ls
Li3Ni2SbO6.cif
username at computername:~/wiendata/Li3Ni2SbO6$ grep space_group *.cif
_space_group_name_H-M_alt              'B 2/m'
_space_group_IT_number                 12
_space_group_symop_operation_xyz

username at computername:~/wiendata/Li3Ni2SbO6$ x cif2struct
  F UUUUUU�?
0.003u 0.007s 0:00.01 0.0%    0+0k 0+48io 0pf+0w
username at computername:~/wiendata/Li3Ni2SbO6$ x sgroup
0.000u 0.004s 0:00.00 0.0%    0+0k 0+8io 0pf+0w
username at computername:~/wiendata/Li3Ni2SbO6$ grep "space group" 
*.outputsgroup
Number and name of space group: 12 (C 2/m) [unique axis c] cell choice 2

As seen, above WIEN2k then correctly detects the B 2/m (or B 112/m [2]) 
setting also known as "12 (C 2/m) [unique axis c] cell choice 2".

[1] https://jp-minerals.org/vesta/en/download.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08153.html

Kind Regards,

Gavin
WIEN2k user

On 7/12/2022 4:05 AM, shamik chakrabarti wrote:
> Dear Wien2k users,
>
>                  I want to start simulation on a structure whose cif 
> file is attached herewith this mail. After structgen I am getting the 
> error "incorrect space group symbol".
>
> Kindly advice.
>
> with regards,
>
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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