Hello, I am trying to calculate the BS of a structure with spin polarization and SOC included, but the job always ends up with a failure during the lapwso step.
I am not particularly comfortable with spin-polarized SOC… The sequence I am running is the following (is it wrong?): x lapw1 -p -up -band x lapw1 -p -dn -band x lapwso -p -up x lapw2 -p -up -c -so -band -qtl x lapw2 -p -dn -c -so -band -qtl x irrep -p -up -so x irrep -p -dn -so x spaghetti -p -up -so x spaghetti -p -dn -so Some of the SO vectors seem to be created as the lsv command shows: -rw-r----- 1 bouletpa 29G Nov 12 11:23 Pb31TlTe32.vectorup_1 -rw-r----- 1 bouletpa 29G Nov 12 11:24 Pb31TlTe32.vectorup_2 -rw-r----- 1 bouletpa 29G Nov 12 11:41 Pb31TlTe32.vectorup_3 -rw-r----- 1 bouletpa 28G Nov 12 11:42 Pb31TlTe32.vectorup_4 -rw-r----- 1 bouletpa 29G Nov 12 12:00 Pb31TlTe32.vectordn_1 -rw-r----- 1 bouletpa 29G Nov 12 12:00 Pb31TlTe32.vectordn_2 -rw-r----- 1 bouletpa 29G Nov 12 12:18 Pb31TlTe32.vectordn_3 -rw-r----- 1 bouletpa 28G Nov 12 12:18 Pb31TlTe32.vectordn_4 -rw-r----- 1 bouletpa 7.0G Nov 12 13:25 Pb31TlTe32.vectorsodn_2 -rw-r----- 1 bouletpa 7.0G Nov 12 13:26 Pb31TlTe32.vectorsoup_2 -rw-r----- 1 bouletpa 1.7G Nov 12 13:44 Pb31TlTe32.vectorsodn_4 -rw-r----- 1 bouletpa 1.7G Nov 12 13:44 Pb31TlTe32.vectorsoup_4 -rw-r----- 1 bouletpa 478M Nov 12 13:51 Pb31TlTe32.vectorsodn_3 -rw-r----- 1 bouletpa 478M Nov 12 13:51 Pb31TlTe32.vectorsoup_3 -rw-r----- 1 bouletpa 30G Nov 12 17:02 Pb31TlTe32.vectorsodn_1 -rw-r----- 1 bouletpa 30G Nov 12 17:02 Pb31TlTe32.vectorsoup_1 After the lapw1 jobs are finished, the lapwso one is launched: + x lapwso -p -up which ends up with a segmentation fault: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source lapwso_mpi 000000000047365A Unknown Unknown Unknown libpthread-2.17.s 00002AB523B96630 Unknown Unknown Unknown libmkl_avx2.so 00002AB54A280AE7 mkl_blas_avx2_xdc Unknown Unknown libmkl_avx2.so 00002AB54A2D7584 mkl_blas_avx2_xzc Unknown Unknown libmkl_core.so 00002AB528505509 mkl_blas_xzcopy Unknown Unknown libmkl_intel_thre 00002AB525FA5ECC mkl_blas_zcopy Unknown Unknown libmkl_intel_lp64 00002AB52539BBCA zcopy Unknown Unknown libmkl_scalapack_ 00002AB524ADE494 pzhbrdb_ Unknown Unknown libmkl_scalapack_ 00002AB5249EE37C pzherdb_ Unknown Unknown libmkl_scalapack_ 00002AB524AB5E46 pzheevr_ Unknown Unknown lapwso_mpi 0000000000424E30 hmsec_ 783 hmsec.F lapwso_mpi 0000000000432B87 MAIN__ 606 lapwso.F lapwso_mpi 00000000004079E2 Unknown Unknown Unknown libc-2.17.so 00002AB52D853555 __libc_start_main Unknown Unknown lapwso_mpi 00000000004078E9 Unknown Unknown Unknown As I can see, 165 k-points and eigenvalues are reported in Pb31TlTe32.outputso out of 502 (in Pb31TlTe32.klist_band). Does anyone know what is going wrong? Thank you for your help and time, Pascal Pascal Boulet — Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Email : pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>
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