[Wien] error while running optical properties with spin orbit interactions taking in to account using Wien2k_14.1

NARSIMHA RAO narsimha.elu at gmail.com
Thu Sep 25 11:59:46 UTC 2014


Dear Prof. Peter Blaha

Thank you very much for your quick and kind response...
I did the optical properties calculations with inclusion of spin orbit
interactions for HgI2 compound.....as you suggested i did x kgen -p,x lapw1
-p, x lapwso -p, x lapw2 -fermi -so -p.....up to this step calculation went
on well.....while doing
x optic -so -p.....then i am getting he fallowing error....(for my previous
compound also i got the same problem)....error is

running OPTIC in parallel mode
[1] 25081
[2] 25095
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
opticc             00000000004DE189  Unknown               Unknown  Unknown
opticc             00000000004DCB00  Unknown               Unknown  Unknown
opticc             0000000000490312  Unknown               Unknown  Unknown
opticc             000000000044E818  Unknown               Unknown  Unknown
opticc             000000000045295B  Unknown               Unknown  Unknown
libpthread.so.0    00002AAAAAFDBCB0  Unknown               Unknown  Unknown
opticc             000000000040886D  lomain_                    74
lomain_op_tmp.f
opticc             0000000000431654  mom_mat_                  503
sph-UP_tmp.f
opticc             000000000041C0F6  MAIN__                    453  opmain.f
opticc             0000000000403406  Unknown               Unknown  Unknown
libc.so.6          00002AAAAB40E76D  Unknown               Unknown  Unknown
opticc             00000000004032F9  Unknown               Unknown  Unknown
[3] 25109
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
opticc             00000000004DE189  Unknown               Unknown  Unknown
opticc             00000000004DCB00  Unknown               Unknown  Unknown
opticc             0000000000490312  Unknown               Unknown  Unknown
opticc             000000000044E818  Unknown               Unknown  Unknown
opticc             000000000045295B  Unknown               Unknown  Unknown
libpthread.so.0    00002AAAAAFDBCB0  Unknown               Unknown  Unknown
opticc             0000000000408889  lomain_                    74
lomain_op_tmp.f
opticc             0000000000431654  mom_mat_                  503
sph-UP_tmp.f
opticc             000000000041C0F6  MAIN__                    453  opmain.f
opticc             0000000000403406  Unknown               Unknown  Unknown
libc.so.6          00002AAAAB40E76D  Unknown               Unknown  Unknown
opticc             00000000004032F9  Unknown               Unknown  Unknown
[2]  - Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >>  ...
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
opticc             00000000004DE189  Unknown               Unknown  Unknown
opticc             00000000004DCB00  Unknown               Unknown  Unknown
opticc             0000000000490312  Unknown               Unknown  Unknown
opticc             000000000044E818  Unknown               Unknown  Unknown
opticc             000000000045295B  Unknown               Unknown  Unknown
libpthread.so.0    00002AAAAAFDBCB0  Unknown               Unknown  Unknown
opticc             000000000040886D  lomain_                    74
lomain_op_tmp.f
opticc             0000000000431654  mom_mat_                  503
sph-UP_tmp.f
opticc             000000000041C0F6  MAIN__                    453  opmain.f
opticc             0000000000403406  Unknown               Unknown  Unknown
libc.so.6          00002AAAAB40E76D  Unknown               Unknown  Unknown
opticc             00000000004032F9  Unknown               Unknown  Unknown
[3]    Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >>  ...
**  OPTIC crashed!
4.7u 0.0s 0:03.22 151.2% 0+0k 3152+6968io 8pf+0w
error: command   /home/enrao/softwares/Wien2k/opticcpara -c -so optic.def
failed... how can i resolve it.....?
Thanking you in advance...
-- 


*With Warm Regards*

*Elaprolu.Narsimha Rao,*
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