Thank you very much for looking into this issue and fixing it.
Yes, a student was extending optics to HELOs (to allow a proper
calculation at higher excitation energies) about 2 years ago and
apparently he broke the XMCD option.
The fix will be included in WIEN2k_18, which I hope to release in the
next days (after we have beta-tested it during our WIEN2k workshop which
runs right now at Boston College) ...
Peter
Am 14.06.2018 um 07:25 schrieb Gavin Abo:
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:
username@computername:~/wiendata/testXMCD$ x optic -so -up
emin,emax,nbvalmax -5.00000000000000 3.00000000000000 9999
XMCD selected for atom 1 L23
LSO= T
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
opticc 0804AAE8 atpar_ 114 atpar_op.f
opticc 0806CA77 cor_mat_ 340 sph-UPcor_tmp.f
opticc 0805799A MAIN__ 476 opmain.f
opticc 08049CB7 Unknown Unknown Unknown
libc.so.6 55664AF3 Unknown Unknown Unknown
0.0u 0.0s 0:00.02 100.0% 0+0k 0+72io 0pf+0w
error: command /home/gavin/WIEN2k/opticc upoptic.def failed
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:
username@computername:~/wiendata/testXMCD$ cd $WIENROOT/SRC_optic
username@computername:~/WIEN2k/SRC_optic$ wget
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/sph-UPcor.patch
...
username@computername:~/WIEN2k/SRC_optic$ patch -b sph-UPcor.frc
sph-UPcor.patch
patching file sph-UPcor.frc
username@computername:~/WIEN2k/SRC_optic$ cd ..
username@computername:~/WIEN2k$ ./siteconfig
...
Selection: R
...
Selection: S
Which program to recompile? optic
...
Compile time errors (if any) were:
Check file compile.msg in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.
Press RETURN to continue
...
Selection: Q
username@computername:~/WIEN2k$ cd ~/wiendata/testXMCD
username@computername:~/wiendata/testXMCD$ x optic -so -up
emin,emax,nbvalmax -5.00000000000000 3.00000000000000 9999
XMCD selected for atom 1 L23
LSO= T
OPTIC END
107.8u 0.5s 1:48.50 99.8% 0+0k 0+10512io 0pf+0w
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.
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.
On 3/5/2018 12:32 AM, Jyoti Thakur wrote:
Respected Sir
I am trying to run the XMCD calculations for simple case of bcc Fe. I
saw in WIEN2k mailing list related to XMCD problems;
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html>
I have followed these steps:
1) runsp_lapw -p
2) runsp_lapw -so -p after initso_lapw with 001 direction and reduced
symmetry
3) edit fe.in2, fe.inc as per UG instructions
4) cp fe.struct fe.ksym & xkgen -so with large kmesh
5) x lapw1 -up/dn -p, x lapwso -up -p, x lapw2 -fermi -up -so -p, x
lcore -up/dn -p
after that if I run the optic command without XMCD then it run
successfully & fe.symmatup files get generated.
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.
x optic -up -p
running OPTIC in parallel mode
[1] 12025
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 12030
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 12035
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 12040
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
** OPTIC crashed!
0.0u 0.0s 0:00.72 8.3% 0+0k 0+496io 0pf+0w
error: command /home/manish/program/WIEN17/opticpara -up
upoptic.def failed
x optic -up -so -p
running OPTIC in parallel mode
[1] 7382
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
opticc 0000000000403B82 atpar_ 111
atpar_op.f
opticc 000000000044438C cor_mat_ 340
sph-UPcor_tmp.f
opticc 000000000041C00F MAIN__ 476
opmain.f
opticc 000000000040291C Unknown Unknown Unknown
libc.so.6 0000149870F95830 Unknown Unknown Unknown
opticc 0000000000402809 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 7388
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
opticc 0000000000403B82 atpar_ 111
atpar_op.f
opticc 000000000044438C cor_mat_ 340
sph-UPcor_tmp.f
opticc 000000000041C00F MAIN__ 476
opmain.f
opticc 000000000040291C Unknown Unknown Unknown
libc.so.6 0000148CE9CC1830 Unknown Unknown Unknown
opticc 0000000000402809 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 7394
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
opticc 0000000000403B82 atpar_ 111
atpar_op.f
opticc 000000000044438C cor_mat_ 340
sph-UPcor_tmp.f
opticc 000000000041C00F MAIN__ 476
opmain.f
opticc 000000000040291C Unknown Unknown Unknown
libc.so.6 00001499C8207830 Unknown Unknown Unknown
opticc 0000000000402809 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 7400
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
opticc 0000000000403B82 atpar_ 111
atpar_op.f
opticc 000000000044438C cor_mat_ 340
sph-UPcor_tmp.f
opticc 000000000041C00F MAIN__ 476
opmain.f
opticc 000000000040291C Unknown Unknown Unknown
libc.so.6 0000146C94AC0830 Unknown Unknown Unknown
opticc 0000000000402809 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
** *OPTIC crashed!*
0.0u 0.0s 0:00.83 10.8% 0+0k 0+712io 0pf+0w
error: command /home/manish/program/WIEN17/opticcpara -up -c -so
upoptic.def failed
Please help me to resolve this problem.
Thanks in advance!!!!
--
warm regards:
....................
Priti Rani
Junior Research Fellow
DST-EMR Project
Department of Physics
Kurukshetra University
Kurukshetra-136119
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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