[Wien] Reg: optical properties including the spin orbit coupling
Shwetha Gummula
shwetha.gummula at gmail.com
Fri Jun 20 12:38:28 CEST 2014
Dear Wien2k users and developers,
I am trying to calculate the optical properties
including spin orbit coupling for cubic perovskite compound. I have
followed the procedure given in manual for the case of non spin polarized
spin-orbit calculations
run_lapw -so
x kgen -so
change TOT to FERMI in case.in2c
run_lapw -so -s lapw1 -e lcore
cp case.vsp case.vspup
cp case.vsp case.vspdn
cp case.vectorso case.vectorsoup
cp case.vectorso case.vectorsodn
x lapw2 -fermi -so -c
cp case.weight case.weightup
cp case.weight case.weightdn
x optic -so -up
at this step it is showing the error
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
opticc 00000000004087A6 lomain_ 74
lomain_op_tmp.f
opticc 0000000000431DED mom_mat_ 503
sph-UP_tmp.f
opticc 000000000041D66B MAIN__ 447 opmain.f
opticc 000000000040361C Unknown Unknown Unknown
libc.so.6 00002B6CE349476D Unknown Unknown Unknown
opticc 0000000000403519 Unknown Unknown Unknown
0.1u 0.0s 0:00.18 61.1% 0+0k 2776+120io 0pf+0w
error: command ............./opticc upoptic.def failed
Is this the correct procedure? anything more to do? how to remove this
error?
Please help me regarding this.
Thanking you
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140620/1f1a7eba/attachment.htm>
More information about the Wien
mailing list