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FFT mesh

Posted: Fri Oct 27, 2006 9:01 am
by mssb2
From VASP manual I learnt that if the FFT mesh is suffitient then thefollowing line can be seen in the OUTCAR file:
' soft charge-density along one line'

My problem is after this line no values are written in the OUTCAR file. I changePREC tag from medium to accurate so that wrap around error is removed
but still there is no value after the mentioned line.
Is is a fatal error ? How can I remove this error?

FFT mesh

Posted: Wed Nov 15, 2006 4:00 pm
by admin
the data are written only if vasp is run in serial mode (-DMPI not set in makefile).
a different way to check whether the FFT mesh is sufficient is to have a look at the total drift of forces (in OUTCAR): this should be less than the remaining forces on the (relaxed) atoms.

FFT mesh

Posted: Wed Nov 15, 2006 4:13 pm
by admin
the data are written only if vasp is run in serial mode (-DMPI not set in makefile).
a different way to check whether the FFT mesh is sufficient is to have a look at the total drift of forces (in OUTCAR): this should be less than the remaining forces on the (relaxed) atoms.