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

mohnish pandey mohnish.iitk at gmail.com
Mon Oct 11 06:46:32 CEST 2010


Dear QE users,
                        I am doing calculations for large supercells. The
way I am trying to do is first I do calculation for gamma point(which will
be quit less time consuming), then what I want to do is use the charge
density obtained form gamma point to do the calculation for 2x2x1 and then
2x2x1 to do 3x3x1 k-point grid. 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.
Thanks in advance

-- 
Regards,
MOHNISH,
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Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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