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<p>Hi,</p>
<p>While going through the steps in [1]:</p>
<p>username@computername:~/wiendata/GaAs$ cat
$WIENROOT/WIEN2k_VERSION<br>
WIEN2k_24.1 (Release 1/8/2024)</p>
<p>init_lapw -b -vxc 13 -rkmax 7 -numk 500</p>
<p>...</p>
<p>x lapwso</p>
<p>Here, I encountered the following error:</p>
<p>username@computername:~/wiendata/GaAs$ ln -s GaAs.vsp GaAs.vspup<br>
ln: failed to create symbolic link 'GaAs.vspup': File exists</p>
<p>When I checked, I found that error was caused by there being
empty files for GaAs.vspdn and GaAs.vspup (which must have been
created by the program in an early step):</p>
<p>username@computername:~/wiendata/GaAs$ ls -l *.vsp*<br>
-rw-rw-r-- 1 username username 31472 Jan 19 11:51 GaAs.vsp<br>
-rw-rw-r-- 1 username username 0 Jan 19 08:23 GaAs.vspdn<br>
-rw-rw-r-- 1 username username 31532 Jan 19 08:22 GaAs.vspdn_st<br>
-rw-rw-r-- 1 username username 31472 Jan 19 11:51 GaAs.vsp_old<br>
-rw-rw-r-- 1 username username 31532 Jan 19 08:22 GaAs.vsp_st<br>
-rw-rw-r-- 1 username username 0 Jan 19 09:23 GaAs.vspup</p>
<p>Following Prof. Blaha's advice at [2] resolved the problem when I
did:</p>
<p>username@computername:~/wiendata/GaAs$ cp GaAs.vsp GaAs.vspup<br>
username@computername:~/wiendata/GaAs$ cp GaAs.vsp GaAs.vspdn<br>
username@computername:~/wiendata/GaAs$ cp GaAs.vectorso
GaAs.vectorsoup<br>
username@computername:~/wiendata/GaAs$ x optic -so -up<br>
STOP OPTIC END<br>
129.611u 1.995s 2:11.81 99.8% 0+0k 504+302208io 2pf+0w</p>
[1] <a class="moz-txt-link-freetext" href="https://arxiv.org/abs/2007.03816v1">https://arxiv.org/abs/2007.03816v1</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23931.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23931.html</a>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 1/19/2026 10:56 AM, uchit chaudhary
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CABoOdi6RuJDETdfe_XmnwCt-Djs4H-+38JHt3SMrLUnkHwVHoQ@mail.gmail.com">
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<div dir="ltr">
<div dir="auto">I have all the final working files in the case
directory with the name "case.xxxx", after the command: </div>
<div dir="auto"><span
style="color:rgb(160,30,30);font-family:courier,"courier new",monospace;font-size:14px">x
lapw1 -band</span>
<pre
style="font-family:courier,"courier new",monospace;font-size:14px;margin:0em;color:rgb(160,30,30)">x lapwso</pre>
<pre
style="font-family:courier,"courier new",monospace;font-size:14px;margin:0em;color:rgb(160,30,30)">The case.vspup is empty and further : x optic -so -up (not working)</pre>
<div dir="auto"><br>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, 19 Jan 2026, 8:40 pm
uchit chaudhary, <<a
href="mailto:uchitchaudhary99@gmail.com" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">uchitchaudhary99@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote"
style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Dear experts,
<div><br>
</div>
<div>I followed all the steps as suggested in the article:<a
href="https://doi.org/10.1016/j.cpc.2020.107648"
rel="noreferrer noopener noreferrer"
aria-label="Persistent link using digital object identifier"
title="Persistent link using digital object identifier"
style="color:rgb(2,114,177);background-color:rgba(0,0,0,0);box-sizing:border-box;margin:0px;padding:0px;word-break:break-word;font-size:14px;line-height:22px;text-decoration-line:none;outline-width:0px;font-family:ElsevierSans,Arial,Helvetica,Roboto,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif"
target="_blank" moz-do-not-send="true"><span
style="box-sizing:border-box;margin:0px;padding:0px"><span
style="box-sizing:border-box;margin:0px;padding:0px;border-bottom:2px solid rgb(235,101,0)">https://doi.org/10.1016/j.cpc.2020.107648</span></span></a><br>
<div>Steps that I did:</div>
<div>1. init_lapw -b -vxc 13 -rkmax 7 -numk 500</div>
<div>2. run_lapw -ec 0.00001 -cc 0.0001</div>
<div>3. save_lapw -d noSOC</div>
<div>4. init_so lapw</div>
<div>5. run_lapw -ec 0.00001 -cc 0.0001 -so</div>
<div>6. created 3 input files are: </div>
<div>#case.in1c</div>
<div>WFFIL EF=.33516062466211660370 Old .3350864623863498
0.3351977058 (WFFIL, WFPRI, ENFIL, SUPWF)</div>
7.00 10 6 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN
WF,V-NMT,LIB)<br>
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global APW/LAPW)<br>
2 0.30 0.0000 CONT 1<br>
2 -1.09 0.0010 CONT 1<br>
0 0.30 0.0000 CONT 1<br>
1 0.30 0.0000 CONT 1<br>
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global APW/LAPW)<br>
2 0.30 0.0000 CONT 1<br>
2 -2.65 0.0010 CONT 1<br>
0 0.30 0.0000 CONT 1<br>
0 -0.82 0.0010 CONT 1<br>
1 0.30 0.0000 CONT 1<br>
K-VECTORS FROM UNIT:4 -9.0 5.0 30 emin / de
(emax=Ef+de) / band</div>
<div>##############</div>
<div>case.inso</div>
<div>WFFIL<br>
4 0 0 llmax,ipr,kpot<br>
-10 5.0 Emin, Emax<br>
0 0 1 h,k,l (direction of
magnetization)<br>
2 number of atoms with RLO<br>
1 0.30 0.0000 CONT atom-number, E-param for
RLO<br>
2 0.30 0.0000 CONT atom-number, E-param for
RLO<br>
0 0 number of atoms without SO, atomnumbers</div>
<div>###############3</div>
<div>case.inop</div>
<div>99999 1 number of k-points, first k-point <br>
-5.0 5.0 9999 Emin, Emax for matrix elements, NBvalMAX<br>
2 number of choices (columns in *outmat): 2:
hex or tetrag. case<br>
1 Re xx<br>
3 Re zz<br>
ON ON/OFF writes MME to unit 4<br>
<br>
Choices:<br>
1......Re <x><x><br>
2......Re <y><y><br>
3......Re <z><z><br>
4......Re <x><y><br>
5......Re <x><z><br>
6......Re <y><z><br>
7......Im <x><y><br>
8......Im <x><z><br>
9......Im <y><z></div>
<div><br>
</div>
<div>########################</div>
<div>created cae.klist_band for L-Gamma-X</div>
<div>Then:</div>
<div>x lapw1 -band<br>
x lapwso</div>
<div>ln -s case.vsp case.vspup<br>
ln -s case.vsp case.vspdn<br>
ln -s case.vectorso case.vectorsoup</div>
<div>
<div>x optic -so -up (does not worked)</div>
<div>this is the error:<br>
At line 53 of file atpar_op.f (unit = 18, file =
'test.vspup')<br>
Fortran runtime error: End of file<br>
<br>
Error termination. Backtrace:<br>
#0 0x14fcee15cd11 in ???<br>
#1 0x14fcee15d859 in ???<br>
#2 0x14fcee15e53f in ???<br>
#3 0x14fcee3a1c4b in ???<br>
#4 0x14fcee3a226a in ???<br>
#5 0x14fcee39ecd0 in ???<br>
#6 0x14fcee3a35a4 in ???<br>
#7 0x14fcee3a4a1b in ???<br>
#8 0x55f39982bb70 in ???<br>
#9 0x55f399846701 in ???<br>
#10 0x55f399837225 in ???<br>
#11 0x55f39982834e in ???<br>
#12 0x14fceddd8082 in __libc_start_main<br>
at ../csu/libc-start.c:308<br>
#13 0x55f39982837d in ???<br>
#14 0xffffffffffffffff in ???<br>
0.114u 0.015s 0:00.13 92.3% 0+0k 0+64io 0pf+0w<br>
error: command
/home/uchit/wien2k_23.1-installed/WIEN2k_23.1/opticc
upoptic.def faile</div>
<div> Is there any mistake in calculation? </div>
</div>
<div><br>
</div>
<div>Best regards,</div>
<div>Uchit Chaudhary</div>
</div>
</blockquote>
</div>
<br>
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