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<p><font face="Times New Roman">What WIEN2k version are you using?</font></p>
<p><font face="Times New Roman">That looks similar to problems we
had with older WIEN2k versions [1], which have been resolved
with the latest version (WIEN2k 19.2), when compiled with
gfortran.<br>
</font></p>
<p>[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18106.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18106.html</a></p>
<div class="moz-cite-prefix">On 5/25/2020 7:21 PM, Arthur H. Edwards
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:00d7983d-24e7-4a7d-b868-4c7979ffa88a@www.fastmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
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<div>Gavin:<br>
</div>
<div><br>
</div>
<div>This is what I'm getting:<br>
</div>
<div><br>
</div>
<div> Names of point group: -43m -43m Td<br>
</div>
<div>Number and name of space group: 216 (F -4 3 m)<br>
</div>
<div>-----> check in GaN_3dc.outputsgroup for proper
symmetry, compare<br>
</div>
<div> with your struct file and later with GaN_3dc.outputs<br>
</div>
<div> sgroup has also produced a new struct file based on
your old one.<br>
</div>
<div> If you see warnings above, consider to use the newly
generated<br>
</div>
<div> struct file, which you can view (edit) now.<br>
</div>
<div>-----> continue with symmetry (old case.struct) or
use/edit GaN_3dc.struct_sgroup ? (c/e)<br>
</div>
<div>c<br>
</div>
<div>next is symmery<br>
</div>
<div>> symmetry (12:20:29) Note: The following floating-point
exceptions are signalling: IEEE_DENORMAL<br>
</div>
<div>0.002u 0.000s 0:00.00 0.0% 0+0k 0+48io 0pf+0w<br>
</div>
<div>-----> check in GaN_3dc.outputs the symmetry operations,<br>
</div>
<div> the point symmetries and compare with results from
sgroup<br>
</div>
<div> if you find errors (often from rounding errors of
positions), apply x patchsymm<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div id="sig19711361">
<div>-- <br>
</div>
<div> Arthur H. Edwards<br>
</div>
<div> <a href="mailto:edwardsah3@fastmail.fm"
moz-do-not-send="true">edwardsah3@fastmail.fm</a><br>
</div>
<div><br>
</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div>On Mon, May 25, 2020, at 3:14 PM, Gavin Abo wrote:<br>
</div>
<blockquote type="cite" id="qt" style="">
<p>Are you getting during the "x symmetry" step of init_lapw
that it "<span class="colour" style="color:rgb(0, 0, 255);">does
not contain inversion</span>"?<br>
</p>
<div>-----> continue with symmetry (old case.struct) or
use/edit GaN_3db.struct_sgroup ? (c/e)<br>
</div>
<div> c<br>
</div>
<div> next is symmetry <br>
</div>
<div> > symmetry (14:50:47) SPACE GROUP <span
class="colour" style="color:rgb(0, 0, 255);">DOES NOT
CONTAIN INVERSION</span><br>
</div>
<div> 0.0u 0.0s 0:00.03 0.0% 0+0k 160+48io 1pf+0w<br>
</div>
<p>The init_lapw script does a check using grep, is grep working
ok and showing after "x symmetry" that the output file "<span
class="colour" style="color:rgb(0, 0, 255);">does not
contain inversion</span>"?<br>
</p>
<div>username@computername:~/wiendata/GaN_3db$ grep INVERSION
*.outputs<br>
</div>
<div> PGBSYM: SPACE GROUP <span class="colour"
style="color:rgb(0, 0, 255);">DOES NOT CONTAIN INVERSION</span><br>
</div>
<p>The messages that you seem to be missing in the output on the
screen in the terminal appear to be related to the echo
command. Are you running init_lapw directly in the terminal,
or are you perhaps running from within a job script, or do you
know if you perhaps you have something set on your system that
might be redirecting echo from the terminal to somewhere else
like an output file? You might check if the echo command is
working for example with:<br>
</p>
<div>username@computername:~/wiendata/GaN_3db$ echo $WIENROOT<br>
</div>
<div> /home/username/WIEN2k<br>
</div>
<p><br>
</p>
<div class="qt-moz-cite-prefix">On 5/25/2020 2:07 PM, Arthur H.
Edwards wrote:<br>
</div>
<blockquote type="cite"
cite="mid:96ec051e-85d7-4b4c-a789-0df42de798c0@www.fastmail.com">
<div>Gavin:<br>
</div>
<div><br>
</div>
<div>Thanks for your response.<br>
</div>
<div><br>
</div>
<div>Fopr some reason, when I run this I don't get a message
that there is no inversion. Here is the snippet. <br>
</div>
<div><br>
</div>
<div>-----> continue with kgen or edit the GaN_3dc.inst
file and rerun lstart (c/e)<br>
</div>
<div>c<br>
</div>
<div>-----> in GaN_3dc.in1_st select RKmax ( usually
5.0 - 9.0 ), LVNS and LOs<br>
</div>
<div>-----> in GaN_3dc.in2_st select GMAX and
Fermi-Energy method<br>
</div>
<div>> inputfiles prepared (12:23:21) <br>
</div>
<div>inputfiles prepared<br>
</div>
<div>next is kgen<br>
</div>
<div>> kgen (12:23:21) 24 symmetry operations
without inversion<br>
</div>
<div>inversion added (non-spinpolarized non-so calculation)<br>
</div>
<div> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify
3 divisions of G)<br>
</div>
<div><br>
</div>
<div>I'm missing the line after inputfiles prepared, yet, in
the kgen call, you see that no inversion is flagged.<br>
</div>
<div><br>
</div>
<div>Art Edwards<br>
</div>
<div><br>
</div>
<div id="qt-sig19711361">
<div>-- <br>
</div>
<div> Arthur H. Edwards<br>
</div>
<div> <a href="mailto:edwardsah3@fastmail.fm"
moz-do-not-send="true">edwardsah3@fastmail.fm</a><br>
</div>
<div><br>
</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div>On Mon, May 25, 2020, at 5:56 AM, Gavin Abo wrote:<br>
</div>
<blockquote type="cite" id="qt-qt" style="">
<p>FYI, it looks like case.in1(c) and case.in2(c) is
automatically created (in WIEN2k 19.2) around the
"inputfiles prepared" when "c" is answered for the
following question:<br>
</p>
<div>username@computername:~/wiendata/GaN_3db$ init_lapw<br>
</div>
<div>...<br>
</div>
<div>-----> continue with kgen or edit the GaN_3db.inst
file and rerun lstart (c/e)<br>
</div>
<div>c<br>
</div>
<div>File is unavailable.<br>
</div>
<div>-----> in GaN_3db.in1_st select RKmax ( usually
5.0 - 9.0 ), LVNS and LOs<br>
</div>
<div>-----> in GaN_3db.in2_st select GMAX and
Fermi-Energy method<br>
</div>
<div><span class="qt-colour" style="color:rgb(0, 0, 255);">>
inputfiles prepared (05:41:45) <br>
inputfiles prepared <br>
inversion is NOT present <br>
> inputfiles for lapw1c/2c prepared, no inversion
present (05:41:45)</span></div>
<div>...<br>
</div>
<div> init_lapw finished ok <br>
</div>
<div>username@computername:~/wiendata/GaN_3db$ ls -l *.in1*
*.in2*<br>
</div>
<div>-rw-rw-r-- 1 username username 563 May 25 05:44
GaN_3db.in1c<br>
</div>
<div>-rw-rw-r-- 1 username username 563 May 25 05:44
GaN_3db.in1_st<br>
</div>
<div>-rw-rw-r-- 1 username username 297 May 25 05:41
GaN_3db.in2c<br>
</div>
<div>-rw-rw-r-- 1 username username 171 May 25 05:41
GaN_3db.in2_ls<br>
</div>
<div>-rw-rw-r-- 1 username username 297 May 25 05:41
GaN_3db.in2_st<br>
</div>
<div>-rw-rw-r-- 1 username username 126 May 25 05:40
GaN_3db.in2_sy<br>
</div>
<div class="qt-qt-moz-cite-prefix">On 5/25/2020 12:37 AM,
Peter Blaha wrote:<br>
</div>
<blockquote type="cite"
cite="mid:3f40e506-14cd-61f9-3ebc-9bd6c586cb8e@theochem.tuwien.ac.at">
<div>When you use init_lapw in sequential mode, it asks
many questions at each step. In one of the steps you
were asked to copy the generated input files and you
probably did not say yes at that point. <br>
</div>
<div><br>
</div>
<div>In any case, I recommend to run <br>
</div>
<div><br>
</div>
<div>x nn (or setrmt case); x sgroup; x symmetry <br>
</div>
<div>to check the symmetry and correctness of your struct
file. Once this has passed without errors, initialize in
batch mode: <br>
</div>
<div><br>
</div>
<div>init_lapw -h (for options) <br>
</div>
<div>init -b -..... <br>
</div>
<div><br>
</div>
<div>Check the output on the screen for problems. <br>
</div>
<div>If necessary you can repeat this command with
different options. <br>
</div>
<div><br>
</div>
<div>Regards <br>
</div>
<div><br>
</div>
<div>Am 25.05.2020 um 08:05 schrieb Arthur H. Edwards: <br>
</div>
<div><br>
</div>
<blockquote type="cite">
<div>Prof Blaha: <br>
</div>
<div><br>
</div>
<div>Thanks very much for such a quick response.l I was
using the command line. Specifically, Iused init_lapw
starting with the .struct file I'm attaching. I didn't
modify any of the files that resulted from the various
sub processes. I woild be glad to send anything else
you might find useful. <br>
</div>
<div><br>
</div>
<div>Art Edwards <br>
</div>
</blockquote>
</blockquote>
</blockquote>
</blockquote>
</blockquote>
</blockquote>
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