[Wien] Incorrect space group symbol

[shamik chakrabarti]

Dear Prof. Gavin,

                    Thank you so much. I got the details.

with regards,

On Tue, 12 Jul 2022 at 17:58, Gavin Abo <gabo13279 at gmail.com> wrote:

> 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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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