My Community

Hi,
I would like to do spin orbit coupling calculation for my system with the following INCAR file with 20*20*20* kpoints.

System = fcc
NPAR = 5
LPLANE = .TRUE.
NSIM = 5
ISYM = 0
ENCUT = 400
ISIF = 3
NSW = 20
ISPIN = 2
IBRION = 2
LORBIT = 12
ISMEAR = -5
SIGMA = 0.1
ALGO = Fast
LNONCOLLINEAR = .TRUE.
LSORBIT = .TRUE.
SAXIS = 0 0 1
LREAL = .FALSE.
LWAVE = .FALSE.
LCHARG = .FALSE.
PREC = Accurate

but my simulation returns the following segmentation error.

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp.5.2.12.spino 000000000078DEA8 Unknown Unknown Unknown
vasp.5.2.12.spino 000000000046B982 Unknown Unknown Unknown
vasp.5.2.12.spino 00000000004346BC Unknown Unknown Unknown
libc.so.6 00002AAAAEBD5994 Unknown Unknown Unknown
vasp.5.2.12.spino 00000000004345B9 Unknown Unknown Unknown
--------------------------------------------------------------------------
mpiexec has exited due to process rank 21 with PID 6516 on
node athena041 exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpiexec (as reported here).
--------------------------------------------------------------------------
I used trace back and got some additional information about the error.

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
[center]vasp.5.2.12.spino 0000000000808D5D msphpro_mp_sphpro 1018 sphpro.F
vasp.5.2.12.spino 0000000000471964 MAIN__ 4143 main.F
vasp.5.2.12.spino 000000000043A65C Unknown Unknown Unknown
libc.so.6 00002AAAAEBD5994 Unknown Unknown Unknown
vasp.5.2.12.spino 000000000043A559 Unknown Unknown Unknown


Any suggestions?
Thanks,
Saran

<span class='smallblacktext'>[ Edited ]</span>

Hi,

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