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<p>The XMCD calculations seem to be seriously broken in WIEN2k
17.1. I suspect that any structure will run into an XMCD error
similar to:</p>
<p>username@computername:~/wiendata/testXMCD$ x optic -so -up<br>
emin,emax,nbvalmax -5.00000000000000
3.00000000000000 9999<br>
XMCD selected for atom 1 L23<br>
LSO= T<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line
Source <br>
opticc 0804AAE8 atpar_ 114
atpar_op.f<br>
opticc 0806CA77 cor_mat_ 340
sph-UPcor_tmp.f<br>
opticc 0805799A MAIN__ 476
opmain.f<br>
opticc 08049CB7 Unknown Unknown
Unknown<br>
libc.so.6 55664AF3 Unknown Unknown
Unknown<br>
0.0u 0.0s 0:00.02 100.0% 0+0k 0+72io 0pf+0w<br>
error: command /home/gavin/WIEN2k/opticc upoptic.def failed<br>
</p>
<p>The problem seems to be from unallocated variables in
SRC_optic/sph-UPcor.frc. What I did was copy some of the allocate
variable lines from the sph-UP.frc (normal optic routine) to the
sph-UPcor.frc (XMCD routine). The sph-UP.frc does not have
deallocate statements but sph-UPcor.frc has deallocate statements
at the end of the file. So I also put deallocate statements for
each of the allocated variables that were added. My patch file for
that called sph-UPcor.patch is available at the link below. The
program completes without the above error when the patch is
applied:<br>
</p>
<p>username@computername:~/wiendata/testXMCD$ cd $WIENROOT/SRC_optic<br>
username@computername:~/WIEN2k/SRC_optic$ wget
<a class="moz-txt-link-freetext" href="https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/sph-UPcor.patch">https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/sph-UPcor.patch</a><br>
...<br>
username@computername:~/WIEN2k/SRC_optic$ patch -b sph-UPcor.frc
sph-UPcor.patch <br>
patching file sph-UPcor.frc<br>
username@computername:~/WIEN2k/SRC_optic$ cd ..<br>
username@computername:~/WIEN2k$ ./siteconfig<br>
...<br>
Selection: R<br>
...<br>
Selection: S<br>
Which program to recompile? optic<br>
...<br>
Compile time errors (if any) were:<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>
Press RETURN to continue<br>
...<br>
Selection: Q<br>
username@computername:~/WIEN2k$ cd ~/wiendata/testXMCD<br>
username@computername:~/wiendata/testXMCD$ x optic -so -up
emin,emax,nbvalmax -5.00000000000000
3.00000000000000 9999<br>
XMCD selected for atom 1 L23<br>
LSO= T<br>
OPTIC END<br>
107.8u 0.5s 1:48.50 99.8% 0+0k 0+10512io 0pf+0w<br>
</p>
<p>For example, WIEN2k 14.2 used a "LOGICAL loor(0:lomax)" on line
58 in sph-UPcor.frc. So I believe the XMCD calculations worked in
14.2 but likely broke starting in 16.1 when it seems a switch was
made to use "allocate (loor(0:lomax,1:nloat_max))" instead but it
seems the line did not make it into the file.<br>
</p>
<p>However, if someone has a completed a XMCD calculation from a
past WIEN2k version when it was working, it would help if they
could check and confirm if when the sph-UPcor.patch is applied it
gives the same or similar XMCD results.<br>
</p>
<br>
<div class="moz-cite-prefix">On 3/5/2018 12:32 AM, Jyoti Thakur
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAOQ62=Y7C-0-T--u2o5_H1YETOJUs1zpr0SHmAgN3JL6hLjUng@mail.gmail.com">
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<div>Respected Sir<br>
<br>
</div>
<div>I am trying to run the XMCD calculations
for simple case of bcc Fe. I saw in WIEN2k
mailing list related to XMCD problems;</div>
<div><a
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html"
target="_blank" moz-do-not-send="true">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg07677.html</a>
<br>
</div>
I have followed these steps:<br>
</div>
1) runsp_lapw -p<br>
</div>
2) runsp_lapw -so -p after initso_lapw with 001
direction and reduced symmetry<br>
</div>
3) edit fe.in2, fe.inc as per UG instructions<br>
</div>
4) cp fe.struct fe.ksym & xkgen -so with large
kmesh<br>
</div>
5) x lapw1 -up/dn -p, x lapwso -up -p, x lapw2 -fermi
-up -so -p, x lcore -up/dn -p<br>
<br>
</div>
<div>after that if I run the optic command without XMCD
then it run successfully & fe.symmatup files get
generated. <br>
<br>
</div>
<div>But if I add XMCD 1 L23 line to fe.inop then run the
x optic -up -p command: optic crashed (as given below)
and fe.symmatup, fe.symmat1up and fe.symmat2up remains
empty.<br>
<br>
<br>
x optic -up -p<br>
running OPTIC in parallel mode<br>
[1] 12025<br>
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] )
>> ...<br>
[1] 12030<br>
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] )
>> ...<br>
[1] 12035<br>
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] )
>> ...<br>
[1] 12040<br>
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] )
>> ...<br>
** OPTIC crashed!<br>
0.0u 0.0s 0:00.72 8.3% 0+0k 0+496io 0pf+0w<br>
error: command /home/manish/program/WIEN17/op<wbr>ticpara
-up upoptic.def failed<br>
<br>
<br>
<br>
</div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>x optic -up -so -p<br>
running OPTIC in parallel mode<br>
[1] 7382<br>
forrtl: severe (174): SIGSEGV, segmentation
fault occurred<br>
Image PC
Routine Line
Source <br>
opticc 0000000000403B82
atpar_ 111 atpar_op.f<br>
opticc 000000000044438C
cor_mat_ 340
sph-UPcor_tmp.f<br>
opticc 000000000041C00F
MAIN__ 476 opmain.f<br>
opticc 000000000040291C
Unknown Unknown Unknown<br>
libc.so.6 0000149870F95830
Unknown Unknown Unknown<br>
opticc 0000000000402809
Unknown Unknown Unknown<br>
[1] + Done ( cd $PWD; $t
$exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...<br>
[1] 7388<br>
forrtl: severe (174): SIGSEGV, segmentation
fault occurred<br>
Image PC
Routine Line
Source <br>
opticc 0000000000403B82
atpar_ 111 atpar_op.f<br>
opticc 000000000044438C
cor_mat_ 340
sph-UPcor_tmp.f<br>
opticc 000000000041C00F
MAIN__ 476 opmain.f<br>
opticc 000000000040291C
Unknown Unknown Unknown<br>
libc.so.6 0000148CE9CC1830
Unknown Unknown Unknown<br>
opticc 0000000000402809
Unknown Unknown Unknown<br>
[1] + Done ( cd $PWD; $t
$exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...<br>
[1] 7394<br>
forrtl: severe (174): SIGSEGV, segmentation
fault occurred<br>
Image PC
Routine Line
Source <br>
opticc 0000000000403B82
atpar_ 111 atpar_op.f<br>
opticc 000000000044438C
cor_mat_ 340
sph-UPcor_tmp.f<br>
opticc 000000000041C00F
MAIN__ 476 opmain.f<br>
opticc 000000000040291C
Unknown Unknown Unknown<br>
libc.so.6 00001499C8207830
Unknown Unknown Unknown<br>
opticc 0000000000402809
Unknown Unknown Unknown<br>
[1] + Done ( cd $PWD; $t
$exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...<br>
[1] 7400<br>
forrtl: severe (174): SIGSEGV, segmentation
fault occurred<br>
Image PC
Routine Line
Source <br>
opticc 0000000000403B82
atpar_ 111 atpar_op.f<br>
opticc 000000000044438C
cor_mat_ 340
sph-UPcor_tmp.f<br>
opticc 000000000041C00F
MAIN__ 476 opmain.f<br>
opticc 000000000040291C
Unknown Unknown Unknown<br>
libc.so.6 0000146C94AC0830
Unknown Unknown Unknown<br>
opticc 0000000000402809
Unknown Unknown Unknown<br>
[1] + Done ( cd $PWD; $t
$exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...<br>
** <b>OPTIC crashed!</b><br>
0.0u 0.0s 0:00.83 10.8% 0+0k 0+712io 0pf+0w<br>
error: command
/home/manish/program/WIEN17/op<wbr>ticcpara
-up -c -so upoptic.def failed<br>
<br>
<div>
<div>Please help me to resolve this
problem. <br>
</div>
<div>Thanks in advance!!!!<span
class="HOEnZb"><font color="#888888"><br
clear="all">
</font></span></div>
<span class="HOEnZb"><font color="#888888">
<div>
<div><br>
-- <br>
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class="m_-5549988125729493667m_-4557550023788866266gmail_signature">
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<div>warm regards:<br>
<br>
....................<br>
</div>
Priti Rani<br>
</div>
Junior Research Fellow<br>
</div>
DST-EMR Project<br>
</div>
Department of Physics<br>
</div>
Kurukshetra University<br>
</div>
Kurukshetra-136119<br>
</div>
</div>
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