Dear Sir,
I found that the calculating values for "Macroscopic dielectric properties" using VASP 5.4.4 will be different for using different cores in MPI no matter using the strategy via IBRION=6 or IBRION=8 accompanying with LCALCEPS=.TRUE. or LEPSILON=.TRUE.
But my calculations for optimization and band structures do not have this problem.
Could it be a bug in the code or it is a problem depending on how I compile VASP 5.4.4.
Best Regards,
Macroscopic dielectric properties
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henrique_miranda
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Re: Macroscopic dielectric properties
I am not sure I understand your question.
Do you obtain different results for the dielectric tensor when you launch VASP in paralllel with a different number of cores?
Could you post the INCAR, OUTCAR, POSCAR, KPOINTS and POTCAR?
Do you obtain different results for the dielectric tensor when you launch VASP in paralllel with a different number of cores?
Could you post the INCAR, OUTCAR, POSCAR, KPOINTS and POTCAR?