[Wien] Fwd: XMCD_Optic_error

[Jyoti Thakur]

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
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180305/fb60bb10/attachment.html>