ALGO = Exact not running for optical properties
Posted: Fri Aug 12, 2016 7:53 am
Dear all,
I want to calculate frequency dependent dielectric function using LOPTICS, i read in vasp wiki that ALGO = Exact is to be set along with LOPTIC = .TRUE.
But the job with LAGO = Exact is not running on my three nodes,(-np 48) 16GB each. (total 48GB) Giving an error
"APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)"
I tried with six nodes as well with no luck.
Can anyone suggest the possible reason and the solution?
FOllowing is my INCAR file
SYSTEM = AuAg16
ISTART = 1
ICHARG = 11
#EDIFF = 1.E-10
IBRION = -1
#NSW = 20
#POTIM = 0.2
LDIAG = .TRUE.
ALGO = EXACT
NBANDS = 80
LOPTICS = .TRUE.
CSHIFT = 0.1
NEDOS = 10000
NPAR = 16
ENCUT = 400
ISPIN = 2
ISPIN = 2
MAGMOM = 1 1 1 1 1 1 1
ISMEAR = -5
SIGMA = 0.1
Struggling with this since long,finding if any trivial mistake is done/or missed out.
Any suggestion/guidance will be of great help.
Thank You.
I want to calculate frequency dependent dielectric function using LOPTICS, i read in vasp wiki that ALGO = Exact is to be set along with LOPTIC = .TRUE.
But the job with LAGO = Exact is not running on my three nodes,(-np 48) 16GB each. (total 48GB) Giving an error
"APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)"
I tried with six nodes as well with no luck.
Can anyone suggest the possible reason and the solution?
FOllowing is my INCAR file
SYSTEM = AuAg16
ISTART = 1
ICHARG = 11
#EDIFF = 1.E-10
IBRION = -1
#NSW = 20
#POTIM = 0.2
LDIAG = .TRUE.
ALGO = EXACT
NBANDS = 80
LOPTICS = .TRUE.
CSHIFT = 0.1
NEDOS = 10000
NPAR = 16
ENCUT = 400
ISPIN = 2
ISPIN = 2
MAGMOM = 1 1 1 1 1 1 1
ISMEAR = -5
SIGMA = 0.1
Struggling with this since long,finding if any trivial mistake is done/or missed out.
Any suggestion/guidance will be of great help.
Thank You.