<div dir="ltr">Dear Xacier Sir, <div> </div><div> Thank you for your precious time to solve my problem. The problem I was having, is that after doing cif2struct I am always getting the struct file attached herewith. Please advise me the needful.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 4 Jun 2020 at 12:28, Xavier Rocquefelte <<a href="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank">xavier.rocquefelte@univ-rennes1.fr</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">Dear Shamik<br>
<br>
I will do as I do with my colleagues who are learning how to use WIEN2k ;)<br>
<br>
Use the cif file I previously sent. If you directory is named Beta-Sn, <br>
rename the cif file Beta-Sn.cif.<br>
<br>
Then use cif2struct in this way: cif2struct Beta-Sn.cif. It will <br>
generate Beta-Sn.struct<br>
<br>
Then initialize the calculation and read carefully what WIEN2k is saying.<br>
<br>
You will see this message when doing sgroup:<br>
<br>
> sgroup (08:56:30) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w<br>
Names of point group: -4m2 -4m2 D2d<br>
warning: !!! Struct file is not consistent with space group found.<br>
Number and name of space group: 141 (I 41/a m d) [origin choice 2]<br>
warning: !!! Struct file is not consistent with space group found.<br>
-----> check in TT.outputsgroup for proper symmetry, compare<br>
with your struct file and later with TT.outputs<br>
sgroup has also produced a new struct file based on your old one.<br>
If you see warnings above, consider to use the newly generated<br>
struct file, which you can view (edit) now.<br>
-----> continue with symmetry (old case.struct) or use/edit <br>
TT.struct_sgroup ? (c/e)<br>
e<br>
<br>
You see that WIEN2k is not happy with this setting and more specifically <br>
WIEN2k has only one origin choice for this space group (the second one) <br>
while the structure I sent you and the one you were using is based on <br>
the origin choice 1. But WIEN2k helps you and proposes to generate the <br>
structure file with the origin choice 2.<br>
<br>
Thus you must use the new file.<br>
<br>
e<br>
-----> Do you want to use the new struct file ? (y/n)<br>
y<br>
next is nn<br>
> nn (08:57:51) specify nn-bondlength factor: (usually=2) [and <br>
optionally dlimit, dstmax (about<br>
1.d-5, 20)]<br>
2<br>
DSTMAX: 22.0000004768372<br>
iix,iiy,iiz 5 5 5 55.0996900000000<br>
55.0996900000000 30.0598750000000<br>
NAMED ATOM: Sn1 Z changed to IATNR+999 to determine equivalency<br>
<br>
ATOM 1 Sn1 ATOM 1 Sn1<br>
RMT( 1)=2.50000 AND RMT( 1)=2.50000<br>
SUMS TO 5.00000 LT. NN-DIST= 5.71128<br>
NN ENDS<br>
0.004u 0.000s 0:01.51 0.0% 0+0k 0+32io 0pf+0w<br>
-----> check in TT.outputnn for overlapping spheres,<br>
coordination and nearest neighbor distances<br>
-----> continue with sgroup or edit the TT.struct file (c/e)<br>
c<br>
next is sgroup<br>
> sgroup (08:58:02) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w<br>
Names of point group: -4m2 -4m2 D2d<br>
Number and name of space group: 141 (I 41/a m d) [origin choice 2]<br>
-----> check in TT.outputsgroup for proper symmetry, compare<br>
with your struct file and later with TT.outputs<br>
sgroup has also produced a new struct file based on your old one.<br>
If you see warnings above, consider to use the newly generated<br>
struct file, which you can view (edit) now.<br>
-----> continue with symmetry (old case.struct) or use/edit <br>
TT.struct_sgroup ? (c/e)<br>
c<br>
<br>
And as you can see you have no more warnings.<br>
<br>
Best regards,<br>
<br>
Xavier<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div><br clear="all"><div><br></div>-- <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>