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<p><font face="Times New Roman">With my current computer system, I
expect that I will be unable to test as needed for this with
greater than 100 atoms, which is why you'll need to test the fix
and let me know how it goes.<br>
</font></p>
<p><font face="Times New Roman">However, the following Fortran test
file might be enough to convenience that init.patch will work as
intended.<br>
</font></p>
<p><font face="Times New Roman">username@computername:~/Desktop/test$
ls<br>
test.f<br>
username@computername:~/Desktop/test$ cat test.f<br>
program init_test<br>
<br>
character*4 spin(-1:2)<br>
common/updn/ nup<br>
! common/opr/ nmod,natorb<br>
integer nmod,natorb<br>
! common/opr/ Bexten<br>
real*8 Bexten<br>
<br>
nmod=2<br>
nup=1<br>
natorb=107<br>
Bexten=0.000000E+00<br>
spin(1) ='up '<br>
<br>
OPEN(1,file='test1.vorbup')<br>
OPEN(12,file='test12.vorbup')<br>
<br>
write(1,197)nmod,nup,natorb,Bexten,spin(nup)<br>
<br>
write(12,198)nmod,nup,natorb,Bexten,spin(nup)<br>
<br>
197 format(3i3,e14.6,' nmod, nsp, natorb,', &<br>
' muB*Bext (Ry), spin ',a4)<br>
<br>
198 format(i3,i3,i4,e14.6,' nmod, nsp, natorb,', &<br>
' muB*Bext (Ry), spin ',a4)<br>
<br>
CLOSE(1)<br>
CLOSE(12)<br>
<br>
END<br>
username@computername:~/Desktop/test$ gfortran -ffree-form -O2
-ftree-vectorize -march=native -ffree-line-length-none
-ffpe-summary=none test.f -o test<br>
username@computername:~/Desktop/test$ ./test <br>
username@computername:~/Desktop/test$ cat test1.vorbup <br>
2 <font color="#ff0000">1107</font> 0.000000E+00 nmod, nsp,
natorb, muB*Bext (Ry), spin up <br>
username@computername:~/Desktop/test$ cat test12.vorbup <br>
2 <font color="#008000">1 107</font> 0.000000E+00 nmod,
nsp, natorb, muB*Bext (Ry), spin up <br>
</font></p>
<div class="moz-cite-prefix">On 11/14/2019 1:58 AM, Gavin Abo wrote:<br>
</div>
<blockquote type="cite"
cite="mid:5b3b32d7-a93c-a00a-5705-2f8673110b20@crimson.ua.edu">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<p><font face="Times New Roman">I made a mistake. What I suggest
trying is:<br>
</font></p>
<p><font face="Times New Roman">198 format(<font color="#ff0000">i3,i3,i4</font>,e14.6,'
nmod, nsp, natorb,', &<br>
' muB*Bext (Ry), spin ',a4)<br>
</font></p>
<p>1. Backup your calculation files first.</p>
<p>2. Then, I put a patch that you may test at <a
class="moz-txt-link-freetext"
href="https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1"
moz-do-not-send="true">https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1</a>
that can be applied with the following.<br>
</p>
<p>username@computername:~$ cd $WIENROOT/SRC_orb<br>
username@computername:~/WIEN2k/SRC_orb$ wget
<a class="moz-txt-link-freetext"
href="https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/init.patch"
moz-do-not-send="true">https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/init.patch</a><br>
... <br>
2019-11-14 01:47:40 (3.73 MB/s) - ‘init.patch’ saved [117/117]<br>
<br>
username@computername:~/WIEN2k/SRC_orb$ patch -b init.f
init.patch <br>
patching file init.f<br>
username@computername:~/WIEN2k/SRC_orb$ cd ..<br>
username@computername:~/WIEN2k$ siteconfig<br>
...<br>
Selection: R<br>
...<br>
Selection: S<br>
Which program to recompile? orb<br>
...<br>
Compile time errors (if any) were:<br>
<br>
<br>
Check file compile.msg in the corresponding SRC_* directory
for the <br>
compilation log and more info on any compilation problem.<br>
...<br>
Selection: Q<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 11/13/2019 7:49 PM, Gavin Abo
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:59e6c177-91c4-f420-708e-3399098df2c6@crimson.ua.edu">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<p>It looks like what you have reported affects WIEN2k 17.1 -
19.1. Have you tried changing SRC_orb\init.f followed by
recompiling to see if that fixes the problem or not? In other
words, you might just need to change i3 to i4 [1].<br>
</p>
<p> write(12,<font color="#0000ff">198</font>)<font
color="#ff0000">nmod,nup,natorb</font>,Bexten,spin(nup)<br>
</p>
<p><font color="#0000ff">198</font> format(<font
color="#ff0000">3i3</font>,e14.6,' nmod, nsp, natorb,',
&<br>
' muB*Bext (Ry), spin ',a4)<br>
</p>
<p><font color="#0000ff">198</font> format(<font
color="#ff0000">i3,i4,i3</font>,e14.6,' nmod, nsp, natorb,',
&<br>
' muB*Bext (Ry), spin ',a4)<br>
</p>
<p>[1] <a class="moz-txt-link-freetext"
href="https://software.intel.com/en-us/fortran-compiler-developer-guide-and-reference-format-specifications"
moz-do-not-send="true">https://software.intel.com/en-us/fortran-compiler-developer-guide-and-reference-format-specifications</a><br>
</p>
<div class="moz-cite-prefix">On 11/13/2019 4:49 PM, Hernandez,
Sarah Christine wrote:<br>
</div>
<blockquote type="cite"
cite="mid:04e01de478674f59b596cc4ad58f39b5@lanl.gov">
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<div class="WordSection1">
<p class="MsoNormal">Hello!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I wanted to bring to your attention a
bug in WIEN2k. I haven’t upgraded to the newest version
and maybe this has been fixed, but I would like to bring
it to your attention. I am currently using version 17.1. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have been trying to run a 107 atom
system with SOC and orbital polarization. When the “x orb
–up” and “x orb –dn” commands are invoked the *.vorbup
and *.vorbdn files read at the top “2 1107 0.000000E+00
nmod, nsp, natorb, muB*Bext (Ry), spin up” and ”2 -1107
0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin down,”
respectively. This can easily be fixed if there is a space
between the 1 and 107, such that it reads “2 1 107
0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up.” I
have tried this small fix and I am able to finish the SCF
cycle without getting an error in lapwso –up -orb, but it
is bothersome to fix it every time before it reaches
lapwso –up –orb.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Please let me know if this has been
fixed in the most updated version 19.1, if you will
consider fixing this in a future version, or if there is
another fix instead of me manually putting in the space
while it is running.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you,<o:p></o:p></p>
<p class="MsoNormal">Sarah Hernandez <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Sarah C. Hernandez, Ph.D.<o:p></o:p></p>
<p class="MsoNormal">Los Alamos National Laboratory<o:p></o:p></p>
<p class="MsoNormal">MST-16: Nuclear Materials Science<o:p></o:p></p>
<p class="MsoNormal">P.O. Box 1663 MS E574<o:p></o:p></p>
<p class="MsoNormal">Los Alamos, NM 87545<o:p></o:p></p>
<p class="MsoNormal">Office: 505-667-9520<o:p></o:p></p>
<p class="MsoNormal">Cell: 505-500-2788</p>
</div>
</blockquote>
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cite="mid:04e01de478674f59b596cc4ad58f39b5@lanl.gov"> </blockquote>
</blockquote>
</blockquote>
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