Using the cif you sent, I get the following:
username@computername:~/wiendata/Li3Ni2SbO6$ ls
Li3Ni2SbO6.cif
username@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@computername:~/wiendata/Li3Ni2SbO6$ x cif2struct
F �?UUUUUU�?
0.004u 0.004s 0:00.00 0.0% 0+0k 0+48io 0pf+0w
username@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@computername:~/wiendata/Li3Ni2SbO6$ ls
Li3Ni2SbO6.cif
username@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@computername:~/wiendata/Li3Ni2SbO6$ x cif2struct
F UUUUUU�?
0.003u 0.007s 0:00.01 0.0% 0+0k 0+48io 0pf+0w
username@computername:~/wiendata/Li3Ni2SbO6$ x sgroup
0.000u 0.004s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
username@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/[email protected]/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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