[Pw_forum] Way to do calculation using charge density of coarse grid for fine grid...

[Paolo Giannozzi]

On Oct 11, 2010, at 6:46 , mohnish pandey wrote:

> I there anyway to do this because when I am using the
> charge density of coarser grid to the calculation for finer grid
> I am getting the error "davcio error". I am also using the
> wave-function of the coarser grid for fine grid calculation.

if I remember correctly, you should be able to read the
charge density produced by a Gamma-only calculation
into a k-point calculation, but only if you have the same
FFT grids: use "startingpot='file'". You cannot re-use
wavefunctions, though.

Paolo
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Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222