Elastic Constant Calculation Time Unusual Long?
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Elastic Constant Calculation Time Unusual Long?
Dear all,
I am using VASP 5.2 to calculate the elastic constant of fcc copper, with the method recommended by: http://cms.mpi.univie.ac.at/vasp/vasp/node113.html
I run the job on a super computer, so the memory is large enough. But the calculation time is too long, even more than 50 hours? While it should not be so long. Does anyone has the same experience, or have some comment or suggestion about it? Thanks a lot!
My INCAR file is as following:
SYSTEM = Cu: fcc
Electronic minimisation
ENCUT = 550 eV ! more than 1.3*ENMAX from POTCAR
ENAUG = 758.233 eV ! EAUG from POTCAR
PREC = High
NSW = 20
IBRION = 6
ISIF = 3
POTIM = 1.0
EDIFF = 1.0E-6
LCHARG = .F.
DOS related values
ISMEAR = 1 ! metal
SIGMA = 0.02 !
ISYM = 0
I am using VASP 5.2 to calculate the elastic constant of fcc copper, with the method recommended by: http://cms.mpi.univie.ac.at/vasp/vasp/node113.html
I run the job on a super computer, so the memory is large enough. But the calculation time is too long, even more than 50 hours? While it should not be so long. Does anyone has the same experience, or have some comment or suggestion about it? Thanks a lot!
My INCAR file is as following:
SYSTEM = Cu: fcc
Electronic minimisation
ENCUT = 550 eV ! more than 1.3*ENMAX from POTCAR
ENAUG = 758.233 eV ! EAUG from POTCAR
PREC = High
NSW = 20
IBRION = 6
ISIF = 3
POTIM = 1.0
EDIFF = 1.0E-6
LCHARG = .F.
DOS related values
ISMEAR = 1 ! metal
SIGMA = 0.02 !
ISYM = 0
Last edited by vinchy on Wed Jun 17, 2009 12:52 am, edited 1 time in total.
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Re: Elastic Constant Calculation Time Unusual Long?
Hi,
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