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

[Gavin Abo]

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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