[Wien] error while running optical properties with spin orbit interactions taking in to account using Wien2k_14.1
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 PCRoutineLine Source opticc 004DE189 Unknown Unknown Unknown opticc 004DCB00 Unknown Unknown Unknown opticc 00490312 Unknown Unknown Unknown opticc 0044E818 Unknown Unknown Unknown opticc 0045295B Unknown Unknown Unknown libpthread.so.02AFDBCB0 Unknown Unknown Unknown opticc 0040886D lomain_74 lomain_op_tmp.f opticc 00431654 mom_mat_ 503 sph-UP_tmp.f opticc 0041C0F6 MAIN__453 opmain.f opticc 00403406 Unknown Unknown Unknown libc.so.6 2B40E76D Unknown Unknown Unknown opticc 004032F9 Unknown Unknown Unknown [3] 25109 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source opticc 004DE189 Unknown Unknown Unknown opticc 004DCB00 Unknown Unknown Unknown opticc 00490312 Unknown Unknown Unknown opticc 0044E818 Unknown Unknown Unknown opticc 0045295B Unknown Unknown Unknown libpthread.so.02AFDBCB0 Unknown Unknown Unknown opticc 00408889 lomain_74 lomain_op_tmp.f opticc 00431654 mom_mat_ 503 sph-UP_tmp.f opticc 0041C0F6 MAIN__453 opmain.f opticc 00403406 Unknown Unknown Unknown libc.so.6 2B40E76D Unknown Unknown Unknown opticc 004032F9 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 PCRoutineLine Source opticc 004DE189 Unknown Unknown Unknown opticc 004DCB00 Unknown Unknown Unknown opticc 00490312 Unknown Unknown Unknown opticc 0044E818 Unknown Unknown Unknown opticc 0045295B Unknown Unknown Unknown libpthread.so.02AFDBCB0 Unknown Unknown Unknown opticc 0040886D lomain_74 lomain_op_tmp.f opticc 00431654 mom_mat_ 503 sph-UP_tmp.f opticc 0041C0F6 MAIN__453 opmain.f opticc 00403406 Unknown Unknown Unknown libc.so.6 2B40E76D Unknown Unknown Unknown opticc 004032F9 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,* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error while running optical properties with spin orbit interactions taking in to account using Wien2k_14.1
Dear *Gavin Abo * *As you suspected, yes I have RLO for two atoms in my case.inso filehere is my file..WFFIL4 0 0 llmax,ipr,kpot-10 1.5Emin, Emax0 0 1 h,k,l (direction of magnetization) 2 number of atoms with RLO1 -4.23 0.001 STOP atom-number, E-param for RLO2 0.30 0.000 CONT atom-number, E-param for RLO0 0 number of atoms without SO, atomnumbers* *and one more thing about the fallowing statement (from the given link in the previous response )...* *"In spin-orbit calculations with relativistic local orbitals (RLO's) the EFG (and also the dipolar Hyperfinefields) are wrong. * Use RLO's only for energies. Also optics does not work with RLO's." query: How one can use separately RLO's for energies but not for optics calculation.? Plz suggest me weather I have to repeat the calculations from scratch separately for energies with RLO's and for optics with out RLO's ...? Thanking you in advance.. -- *With Warm Regards* *Elaprolu.Narsimha Rao,* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error while running optical properties with spin orbit interactions taking in to account using Wien2k_14.1
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 PCRoutine LineSource opticc 004DE189 Unknown Unknown Unknown opticc 004DCB00 Unknown Unknown Unknown opticc 00490312 Unknown Unknown Unknown opticc 0044E818 Unknown Unknown Unknown opticc 0045295B Unknown Unknown Unknown libpthread.so.02AFDBCB0 Unknown Unknown Unknown opticc 0040886D lomain_74 lomain_op_tmp.f opticc 00431654 mom_mat_ 503 sph-UP_tmp.f opticc 0041C0F6 MAIN__453 opmain.f opticc 00403406 Unknown Unknown Unknown libc.so.6 2B40E76D Unknown Unknown Unknown opticc 004032F9 Unknown Unknown Unknown [3] 25109 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutine LineSource opticc 004DE189 Unknown Unknown Unknown opticc 004DCB00 Unknown Unknown Unknown opticc 00490312 Unknown Unknown Unknown opticc 0044E818 Unknown Unknown Unknown opticc 0045295B Unknown Unknown Unknown libpthread.so.02AFDBCB0 Unknown Unknown Unknown opticc 00408889 lomain_74 lomain_op_tmp.f opticc 00431654 mom_mat_ 503 sph-UP_tmp.f opticc 0041C0F6 MAIN__453 opmain.f opticc 00403406 Unknown Unknown Unknown libc.so.6 2B40E76D Unknown Unknown Unknown opticc 004032F9 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 PCRoutine LineSource opticc 004DE189 Unknown Unknown Unknown opticc 004DCB00 Unknown Unknown Unknown opticc 00490312 Unknown Unknown Unknown opticc 0044E818 Unknown Unknown Unknown opticc 0045295B Unknown Unknown Unknown libpthread.so.02AFDBCB0 Unknown Unknown Unknown opticc 0040886D lomain_74 lomain_op_tmp.f opticc 00431654 mom_mat_ 503 sph-UP_tmp.f opticc 0041C0F6 MAIN__453 opmain.f opticc 00403406 Unknown Unknown Unknown libc.so.6 2B40E76D Unknown Unknown Unknown opticc 004032F9 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,* / ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html