I'm not sure, but I'm thinking that error might be caused by trying to
do a spin-orbit optic calculation with RLOs. Do you have any RLOs in
case.inso, because the optic package does not work with relativistic
local orbitals (RLOs) [ http://www.wien2k.at/reg_user/limitations/ ].
On 9/25/2014 5:59 AM, NARSIMHA RAO wrote:
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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