<div dir="ltr">Dear Prof. Gavin,<div><br></div><div> Thank you so much. I got the details.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 12 Jul 2022 at 17:58, Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Using the cif you sent, I get the following:<br>
</p>
<p>username@computername:~/wiendata/Li3Ni2SbO6$ ls<br>
Li3Ni2SbO6.cif<br>
username@computername:~/wiendata/Li3Ni2SbO6$ grep space_group
*.cif<br>
_space_group_name_H-M_alt '<font color="#ff0000">A
2/m</font>'<br>
_space_group_IT_number 12<br>
_space_group_symop_operation_xyz<br>
username@computername:~/wiendata/Li3Ni2SbO6$ x cif2struct<br>
F �?UUUUUU�?<br>
0.004u 0.004s 0:00.00 0.0% 0+0k 0+48io 0pf+0w<br>
username@computername:~/wiendata/Li3Ni2SbO6$ x sgroup<br>
error: gamma = 109.716000 and not equal 90. Exiting now.<br>
error: gamma = 109.716000 and not equal 90. Exiting now.<br>
diff: Li3Ni2SbO6.outputsgroup: No such file or directory<br>
diff: Li3Ni2SbO6.outputsgroup1: No such file or directory<br>
error: gamma = 109.716000 and not equal 90. Exiting now.<br>
0.000u 0.002s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>
error: command /home/username/WIEN2k/sgroup -wi
Li3Ni2SbO6.struct -wo Li3Ni2SbO6.struct_sgroup -set-TOL=0.00001
failed<br>
</p>
<p>Now, if I open Li3Ni2SbO6.cif in VESTA [1], click Edit -> Edit
data -> Unit Cell. I see that the cif file is in the <font color="#ff0000">A 2/m</font> (Unique axis c) setting, which is
the wrong setting for WIEN2k. I select the <font color="#0000ff">B
2/m <font color="#000000">(Unique axis c)</font></font>, click
OK, click File -> Export Data, and Save the new cif file.<br>
</p>
<p>Then, when I rerun with the new cif file, I get the following:</p>
<p>username@computername:~/wiendata/Li3Ni2SbO6$ ls<br>
Li3Ni2SbO6.cif<br>
username@computername:~/wiendata/Li3Ni2SbO6$ grep space_group
*.cif<br>
_space_group_name_H-M_alt '<font color="#0000ff">B
2/m</font>'<br>
_space_group_IT_number 12<br>
_space_group_symop_operation_xyz<br>
<br>
username@computername:~/wiendata/Li3Ni2SbO6$ x cif2struct<br>
F UUUUUU�?<br>
0.003u 0.007s 0:00.01 0.0% 0+0k 0+48io 0pf+0w<br>
username@computername:~/wiendata/Li3Ni2SbO6$ x sgroup<br>
0.000u 0.004s 0:00.00 0.0% 0+0k 0+8io 0pf+0w<br>
username@computername:~/wiendata/Li3Ni2SbO6$ grep "space group"
*.outputsgroup<br>
Number and name of space group: 12 (C 2/m) [unique axis c] cell
choice 2<br>
</p>
<p>As seen, above WIEN2k then correctly detects the <font color="#0000ff">B 2/m</font> (or B 112/m [2]) setting also known
as "12 (C 2/m) [unique axis c] cell choice 2".<br>
</p>
[1] <a href="https://jp-minerals.org/vesta/en/download.html" target="_blank">https://jp-minerals.org/vesta/en/download.html</a><br>
[2]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08153.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08153.html</a><br>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<div><br>
</div>
<div>On 7/12/2022 4:05 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear Wien2k users,</div>
<div><br>
</div>
<div> 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".</div>
<div><br>
</div>
<div>Kindly advice.</div>
<div><br>
</div>
<div>with regards, <br>
</div>
<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>