[Wien] [SPAM?] Bandstructure calc. with polarization and SO

[pboulet]

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.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>




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