/I calculated x lapw 2 -fermi -so and this step was without any error/
<= Seems to be a non-parallel calculation (no -p).
So your optic step likely needs to be non-parallel (x optic -so). If
that is not the cause of the error, then it might be due to a wrong
case.inop or case.vectorso file [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11209.html
].
Also, be mindful with spin-orbit that optic does not support RLO's (in
case.inso) [ http://www.wien2k.at/reg_user/limitations/ ].
On 12/27/2014 4:08 AM, mitra narimani wrote:
,Dear all
I calculated the band strucure and DOS of two half
Heusler compounds( LuPdBi ,ScPdBi). There wasnt any
problem about these calculations in present of spin
orbit interaction.For optical properties I calulated x
lapw 2 -fermi -so and this step was without any error
but, in x optic -so -p this error apears. please help me
Commandline: *x optic -p -so -c*
Program input is: *""*
running OPTIC in parallel mode
[1] 21499
[2] 21521
OPTIC END
real 0m1.008s
user 0m0.989s
sys 0m0.018s
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
opticc 000000000041D4E7 outmat_
76 outmat.f
opticc 000000000042F668 mom_mat_
642 sph-UP_tmp.f
opticc 000000000041C167 MAIN__
453 opmain.f
opticc 000000000040336C Unknown
Unknown Unknown
libc.so.6 0000003B2C81EE5D Unknown
Unknown Unknown
opticc 0000000000403269 Unknown
Unknown Unknown
real 0m0.920s
user 0m0.912s
sys 0m0.008s
[2] - Done ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
[1] + Done ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
[1] 21545
[2] 21580
OPTIC END
real 0m1.011s
user 0m0.994s
sys 0m0.016s
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
opticc 000000000041D4E7 outmat_
76 outmat.f
opticc 000000000042F668 mom_mat_
642 sph-UP_tmp.f
opticc 000000000041C167 MAIN__
453 opmain.f
opticc 000000000040336C Unknown
Unknown Unknown
libc.so.6 0000003B2C81EE5D Unknown
Unknown Unknown
opticc 0000000000403269 Unknown
Unknown Unknown
real 0m0.172s
user 0m0.168s
sys 0m0.004s
[2] - Done ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
[1] + Done ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
[1] 21604
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
opticc 000000000041D4E7 outmat_
76 outmat.f
opticc 000000000042F668 mom_mat_
642 sph-UP_tmp.f
opticc 000000000041C167 MAIN__
453 opmain.f
opticc 000000000040336C Unknown
Unknown Unknown
libc.so.6 0000003B2C81EE5D Unknown
Unknown Unknown
opticc 0000000000403269 Unknown
Unknown Unknown
real 0m0.618s
user 0m0.604s
sys 0m0.015s
[1] + Done ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
[1] 21645
[2] 21667
OPTIC END
real 0m1.003s
user 0m0.984s
sys 0m0.017s
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
opticc 000000000041D4E7 outmat_
76 outmat.f
opticc 000000000042F668 mom_mat_
642 sph-UP_tmp.f
opticc 000000000041C167 MAIN__
453 opmain.f
opticc 000000000040336C Unknown
Unknown Unknown
libc.so.6 0000003B2C81EE5D Unknown
Unknown Unknown
opticc 0000000000403269 Unknown
Unknown Unknown
real 0m0.282s
user 0m0.276s
sys 0m0.006s
[2] - Done ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
[1] + Done ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
[1] 21691
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
opticc 000000000041D4E7 outmat_
76 outmat.f
opticc 000000000042F668 mom_mat_
642 sph-UP_tmp.f
opticc 000000000041C167 MAIN__
453 opmain.f
opticc 000000000040336C Unknown
Unknown Unknown
libc.so.6 0000003B2C81EE5D Unknown
Unknown Unknown
opticc 0000000000403269 Unknown
Unknown Unknown
real 0m0.185s
user 0m0.180s
sys 0m0.004s
[1] + Done ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
[1] 21714
OPTIC END
real 0m0.071s
user 0m0.066s
sys 0m0.005s
[1] + Done ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
** OPTIC crashed!
0.128u 0.196s 0:09.26 3.3% 0+0k 0+1024io 0pf+0w
error: command /usr/local/codes/v13.1/opticcpara -c -so
optic.def failed
,Thank you
Mitra Narimani
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