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<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 class="moz-cite-prefix">On 7/4/2022 4:41 PM, delamora wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SN6PR06MB5311AB8E4D6EA458532CA21CCBBE9@SN6PR06MB5311.namprd06.prod.outlook.com">
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<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>libc-2.24.so 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
libc-2.24.so 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>
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