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<p>I suggest you address the errors from "x nn" first such as that
for "<font color="#ff0000">RMT( 22)=2.00000 AND RMT( 20)=2.10000</font>".
Using setrmt and accepting the MoS2-Ti-3.struct_setrmt might fix
that. Then, you might want to accept the file from sgroup (e.g.,
cp MoS2-Ti-3.struct_sgroup MoS2-Ti-3.struct). When I did that as
shown below, it seemed to avoid that error you reported from kgen:<br>
</p>
<p><br>
</p>
<p>username@computername:~/wiendata/MoS2-Ti-3$ cat
$WIENROOT/WIEN2k_VERSION<br>
WIEN2k_21.1 (Release 14/4/2021)</p>
<p>Note: WIEN2k 21.1 in use has been patched with
Makefile.orig-lapw2.patch, Makefile.orig.patch,
analyse_phonon_lapw.patch, calLa_Pre_elast.patch, nn.patch,
qdmft.patch, qtlpara_lapw.patch, and x_lapw.patch from
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1</a></p>
<p>username@computername:~/wiendata/MoS2-Ti-3$ ls -l<br>
total 12<br>
-rw-r--r-- 1 username username 8825 Jul 4 08:05 MoS2-Ti-3.struct<br>
username@computername:~/wiendata/MoS2-Ti-3$ x nn<br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]<br>
2<br>
...<br>
<font color="#ff0000"> ERROR !!!!!!!!!!!!!!!<br>
RMT( 22)=2.00000 AND RMT( 20)=2.10000<br>
SUMS TO 4.10000 GT NNN-DIST= 4.07491</font><br>
STOP NN ENDS<br>
0.287u 0.019s 0:01.48 19.5% 0+0k 0+728io 0pf+0w<br>
username@computername:~/wiendata/MoS2-Ti-3$ setrmt MoS2-Ti-3 -r 0<br>
...<br>
file MoS2-Ti-3.struct_setrmt generated<br>
username@computername:~/wiendata/MoS2-Ti-3$ cp
MoS2-Ti-3.struct_setrmt MoS2-Ti-3.struct<br>
username@computername:~/wiendata/MoS2-Ti-3$ x sgroup<br>
0.006u 0.000s 0:00.00 0.0% 0+0k 0+24io 0pf+0w<br>
username@computername:~/wiendata/MoS2-Ti-3$ cp
MoS2-Ti-3.struct_sgroup MoS2-Ti-3.struct<br>
username@computername:~/wiendata/MoS2-Ti-3$ x symmetry<br>
SPACE GROUP DOES NOT CONTAIN INVERSION<br>
0.032u 0.004s 0:00.03 100.0% 0+0k 0+128io 0pf+0w<br>
username@computername:~/wiendata/MoS2-Ti-3$ init_lapw -b<br>
next is setrmt <br>
next is nn <br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]<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>
0.252u 0.012s 0:00.26 100.0% 0+0k 0+720io 0pf+0w<br>
next is sgroup <br>
> sgroup (14:38:11) 0.000u 0.006s 0:00.00 0.0% 0+0k
0+24io 0pf+0w<br>
...<br>
Number and name of space group: 156 (P 3 m 1)<br>
next is symmetry <br>
> symmetry (14:38:12) SPACE GROUP DOES NOT CONTAIN
INVERSION<br>
0.033u 0.007s 0:00.04 75.0% 0+0k 0+128io 0pf+0w<br>
next is lstart <br>
22 Atoms found: with labels Mo1 Mo2 Mo3 Mo4 Mo5 Mo6 Mo7 S
1 S 2 S 3 S 4 S 5 S 6 S 7 S 8 S 9 S 10 S 11 S 12 S 13 S
14 Ti1 <br>
generate atomic configuration for atom 1 : Mo1<br>
...<br>
generate atomic configuration for atom 22 : Ti1<br>
SELECT XCPOT:<br>
recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]<br>
LDA [( 5)]<br>
WC [(11) GGA of Wu-Cohen 2006]<br>
PBESOL [(19) GGA of Perdew etal. 2008]<br>
SELECT ENERGY to separate core and valence states:<br>
recommended: -6.0 Ry (check how much core charge leaks out of
MT-sphere)<br>
ALTERNATIVELY: specify charge localization (between 0.97 and
1.0) to select core state<br>
STOP LSTART ENDS<br>
atom 1 has a large sphere , consider setting HDLOs and/or larger
LVNS <br>
atom 2 has a large sphere , consider setting HDLOs and/or larger
LVNS <br>
atom 3 has a large sphere , consider setting HDLOs and/or larger
LVNS <br>
atom 4 has a large sphere , consider setting HDLOs and/or larger
LVNS <br>
atom 5 has a large sphere , consider setting HDLOs and/or larger
LVNS <br>
atom 6 has a large sphere , consider setting HDLOs and/or larger
LVNS <br>
atom 7 has a large sphere , consider setting HDLOs and/or larger
LVNS <br>
> inputfiles prepared (14:38:20) <br>
inputfiles prepared <br>
inversion is NOT present <br>
> inputfiles for lapw1c/2c prepared, no inversion present
(14:38:20) <br>
next is kgen <br>
6 symmetry operations without inversion<br>
inversion added (non-spinpolarized non-so calculation)<br>
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3
divisions of G)<br>
length of reciprocal lattice vectors: 0.404 0.404 0.270
11.440 11.440 7.641<br>
94 k-points generated, ndiv= 11
11 7<br>
STOP KGEN ENDS<br>
next is dstart <br>
> dstart -c -p > & .mist (14:38:21) running dstart
in single mode<br>
STOP DSTART ENDS<br>
46.329u 0.129s 0:46.46 99.9% 0+0k 0+23584io 0pf+0w<br>
<br>
-----> new MoS2-Ti-3.in0 generated<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 1:21 PM, delamora wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SN6PR06MB53110C44C1C462406DBC92EFCBBE9@SN6PR06MB5311.namprd06.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Dear Wien community,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
I am trying to dope MoS2 which is <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);">
SG 194</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
a,b,c = 3.168, 3.168, 12.322</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
90, 90, 120</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Mo: 1/3, 2/3, 1/4</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
S: 1/3, 2/3, 0.625</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 make a 3x3x1 supercell and add a Ti atom at 8/9, 1/9, 0.95</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
With "sgroup" the SG=156 P3m1 (file attached)<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
and when I initiate the initiation stops with;</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
---------------------</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<pre> atom 4 has a large sphere , consider setting HDLOs and/or larger LVNS
atom 5 has a large sphere , consider setting HDLOs and/or larger LVNS
atom 6 has a large sphere , consider setting HDLOs and/or larger LVNS
atom 7 has a large sphere , consider setting HDLOs and/or larger LVNS
> inputfiles prepared (14:01:54)
inputfiles prepared
inversion is NOT present
> inputfiles for lapw1c/2c prepared, no inversion present (14:01:54)
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 000014B1973D0431 __libc_start_main Unknown Unknown
kgen 00000000004040AA Unknown Unknown Unknown
\n stop error \n
</pre>
----------------------------------</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
and the struct file is cut at:</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);">
MULT= 3 ISPLIT= 8
<div> -12: X=0.55555555 Y=0.77777777 Z=0.92500000</div>
<div> -12: X=0.22222223 Y=0.77777778 Z=0.92500000</div>
<div>S 5 NPT= 781 R0=0.00010000 RMT= 1.78 Z:
16.0
</div>
<div>LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254</div>
<div> 0.0000000-0.8660254-0.5000000</div>
<div> 1.0000000 0.0000000 0.0000000</div>
<div>-------------------</div>
<div>and there is no error file</div>
<div><br>
</div>
<div>I appreciate your comments</div>
<div><br>
</div>
<div>Pablo<br>
</div>
</div>
</blockquote>
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