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<p>I entered the structure parameters that you provided in StructGen
(Reduce RMTs by 0), which gave the attached WS.struct. Using
WIEN2k 19.1 (compile with gfortran), a quick scf calculation
converged such that I was unable to reproduce your error:<br>
</p>
<p><br>
</p>
<p><font color="#808080">username@computername:~/wiendata/WS$ ls<br>
WS.struct<br>
username@computername:~/wiendata/WS$ init_lapw -b<br>
...<br>
init_lapw finished ok <br>
username@computername:~/wiendata/WS$ run_lapw<br>
...<br>
in cycle 10 ETEST: .0001607850000000 CTEST: .0025012<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
STOP LAPW2 END<br>
STOP CORE END<br>
STOP MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
> stop</font><br>
</p>
<p><br>
</p>
<p>However, I'm using the R lattice fix [1] as well as other WIEN2k
19.1 patches [2]. Have you applied the R lattice fix to the
WIEN2k 19.1 version that you are using?<br>
</p>
<p><br>
</p>
<p>[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19103.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19103.html</a></p>
<p>[2] <a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1</a><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 4/1/2020 9:10 AM, Luigi Maduro - TNW
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:8cb02905dc6b486f9adbd942efe6c668@tudelft.nl">
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<div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt;
color: rgb(0, 0, 0); font-family: Calibri, Helvetica,
sans-serif, Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;">
<div> Dear WIEN2k users,</div>
<div><br>
</div>
<div>I am running WIEN2k version 19.1 with the 2017 version
4 intel fortran compiler. I am trying to run an SCF
calculation of 3R WS2 unit cell.</div>
<div>The .struct file was created with the crystallographic
information found in the american mineralogist crystal
structure database:</div>
<div><br>
</div>
<div>Spacegroup 160 </div>
<div>a = b = 3.158 Angstrom, c = 18.49 Angstrom, alpha = beta =
90, gamma = 120</div>
<div>W = 0 0 0</div>
<div>S = 0 0 0.2497</div>
<div>S = 0 0 0.4917</div>
<div><br>
</div>
<div>I used hex2rhomb to write down the atomic coordinates into
rhombohedral coordinates, as is needed by WIEN2k, giving the
atomic coordinates:</div>
<div><br>
</div>
<div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
W = 0 0 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
S = <span style="font-family: Calibri, Helvetica,
sans-serif, Helvetica, EmojiFont, "Apple Color
Emoji", "Segoe UI Emoji", NotoColorEmoji,
"Segoe UI Symbol", "Android Emoji",
EmojiSymbols; font-size: 16px;">
0.2497</span> <span style="font-family: Calibri,
Helvetica, sans-serif, Helvetica, EmojiFont, "Apple
Color Emoji", "Segoe UI Emoji",
NotoColorEmoji, "Segoe UI Symbol", "Android
Emoji", EmojiSymbols; font-size: 16px;">
0.2497</span> 0.2497</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
S = <span style="font-family: Calibri, Helvetica,
sans-serif, Helvetica, EmojiFont, "Apple Color
Emoji", "Segoe UI Emoji", NotoColorEmoji,
"Segoe UI Symbol", "Android Emoji",
EmojiSymbols; font-size: 16px;">
0.4190</span> <span style="font-family: Calibri,
Helvetica, sans-serif, Helvetica, EmojiFont, "Apple
Color Emoji", "Segoe UI Emoji",
NotoColorEmoji, "Segoe UI Symbol", "Android
Emoji", EmojiSymbols; font-size: 16px;">0.4190</span> 0.4190</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
However, when I try to run a regular SCF cycle the
calculation crashes at the first SCF cycle when it reaches
the lapw1 script.</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
The following error is found in lapw1.error:</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
<br>
</div>
Cholesky INFO = 274</div>
<div>'SECLR4' - POTRF (Scalapack/LAPACK) failed</div>
<div><br>
</div>
<div>In the past I noticed that when there are atoms at the
borders of the unit cell the SCF calculation crashes, so I
thought that maybe that this can be fixed by shifting the
atoms a bit in the unit cell. The new atomic coordinates
are, after using hex2rhomb:</div>
<div><br>
</div>
<div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
W = 0.15 0.15 0.15</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
S = 0.3997 0.3997 0.3997</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
S = 0.5690 0.5690 0.5690</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
However, this gives the same error as before.</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
Any suggestions on how to go forward is highly appreciated.</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
Kind regards,</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
Helvetica, EmojiFont, "Apple Color Emoji",
"Segoe UI Emoji", NotoColorEmoji, "Segoe UI
Symbol", "Android Emoji", EmojiSymbols;
font-size: 16px;">
Luigi Maduro</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:8cb02905dc6b486f9adbd942efe6c668@tudelft.nl">
</blockquote>
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