<div dir="auto">A comment, which has been mentioned many times in the list. Unless you are an expert you should accept what nn, sgroup and symmetry suggest. Ignoring them will often lead to errors or crashes.<br><br><div data-smartmail="gmail_signature">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 4, 2022, 6:33 PM Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>You might try the attached MoS2-Ti.struct which was generated by
sgroup. Though, you will probably want to double-check it for
example in XCrySDen or VESTA to ensure that it still looks right.</p>
<p><br>
</p>
<p>The previous MoS2-Ti.struct that you sent stops with an error "<font color="#ff0000">STOP 2 missing</font>" in "x symmetry" for me.
However, if I take struct file that was produced by sgroup, the
initialization seems to finish fine. The exact commands and
output in a bash terminal are below (note: some of the output that
didn't seem relevant I cut out so that it could be posted the
mailing list):<br>
</p>
<p><br>
</p>
<p>username@computername:~/wiendata/MoS2-Ti$ ls -l<br>
total 12<br>
-rw-r--r-- 1 username username 8825 Jul 4 11:14 MoS2-Ti.struct<br>
username@computername:~/wiendata/MoS2-Ti$ x nn<br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]<br>
2<br>
...<br>
ATOM 22 Ti1 ATOM 9 S 2 <br>
RMT( 22)=2.07000 AND RMT( 9)=1.78000<br>
SUMS TO 3.85000 LT. NN-DIST= 3.87254<br>
STOP NN ENDS<br>
0.288u 0.016s 0:01.48 19.5% 0+0k 0+720io 0pf+0w<br>
username@computername:~/wiendata/MoS2-Ti$ x sgroup<br>
0.005u 0.000s 0:00.00 0.0% 0+0k 0+24io 0pf+0w<br>
username@computername:~/wiendata/MoS2-Ti$ x symmetry<br>
SPACE GROUP DOES NOT CONTAIN INVERSION<br>
<font color="#ff0000">STOP 2 missing </font><br>
0.021u 0.010s 0:00.03 100.0% 0+0k 0+104io 0pf+0w'<br>
username@computername:~/wiendata/MoS2-Ti$ cp MoS2-Ti.struct_sgroup
MoS2-Ti.struct<br>
username@computername:~/wiendata/MoS2-Ti$ x symmetry<br>
SPACE GROUP DOES NOT CONTAIN INVERSION<br>
0.042u 0.007s 0:00.05 80.0% 0+0k 0+128io 0pf+0w<br>
username@computername:~/wiendata/MoS2-Ti$ init_lapw -b<br>
...<br>
init_lapw finished ok<br>
</p>
<p><br>
</p>
<p>Kind Regards,</p>
<p>Gavin</p>
<p>WIEN2k user<br>
</p>
<p><br>
</p>
<div>On 7/4/2022 4:41 PM, delamora wrote:<br>
</div>
<blockquote type="cite">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Dear Gavin,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Thank you for your reply, but I still get the same problem;<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
In the last struct file I did the supercell and added the Ti
atom, but afterwards I did not calculated the Rmt.</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Now in this struct I that I include here I did it and I get<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Rmt Mo; 2.41, S; 1.78, Ti; 2.07</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Then with "init" I get this message<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
--------------------<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
next is kgen
<div>> kgen (17:33:38) forrtl: severe (24): end-of-file
during read, unit 20, file
/home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct</div>
<div>Image PC Routine
Line Source
</div>
<div>kgen 000000000045C74B Unknown
Unknown Unknown</div>
<div>kgen 0000000000425E78 Unknown
Unknown Unknown</div>
<div>kgen 00000000004047B5 MAIN__
195 main.f</div>
<div>kgen 00000000004041B2 Unknown
Unknown Unknown</div>
<div><a href="http://libc-2.24.so" target="_blank" rel="noreferrer">libc-2.24.so</a> 00001500989F3431 __libc_start_main
Unknown Unknown</div>
<div>kgen 00000000004040AA Unknown
Unknown Unknown</div>
<div>0.001u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w</div>
<div>error: command /home/Programas/WIEN2k-19.1/kgen kgen.def
failed</div>
<div> \n stop error \n <br>
</div>
<div>--------------------</div>
<div>or with the WIEN2k interface I still get a problem;</div>
<div>--------------------</div>
<div>
<pre>> inputfiles for lapw1c/2c prepared, no inversion present (17:35:21)
next is kgen
forrtl: severe (24): end-of-file during read, unit 20, file /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image PC Routine Line Source
kgen 000000000045C74B Unknown Unknown Unknown
kgen 0000000000425E78 Unknown Unknown Unknown
kgen 00000000004047B5 MAIN__ 195 main.f
kgen 00000000004041B2 Unknown Unknown Unknown
<a href="http://libc-2.24.so" target="_blank" rel="noreferrer">libc-2.24.so</a> 000014A887F27431 __libc_start_main Unknown Unknown
kgen 00000000004040AA Unknown Unknown Unknown
\n stop error \n </pre>
----------------------------------<br>
</div>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
I am using versions 19.1 and 21.1 with fedora</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Cheers</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Pablo<br>
</div>
</blockquote>
</div>
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