[Wien] error in x optic -so

Gavin Abo gsabo at crimson.ua.edu
Sat Dec 27 19:11:12 CET 2014


/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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