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
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admin
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FFT mesh
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.
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.
Last edited by admin on Wed Nov 15, 2006 4:00 pm, edited 1 time in total.
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admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
FFT mesh
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.
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.
Last edited by admin on Wed Nov 15, 2006 4:13 pm, edited 1 time in total.