Eduardo Ariel Menendez P
emenendez at macul.ciencias.uchile.cl
Thu Aug 31 23:07:11 CEST 2006
I think that this combination of keywords does the job of generate the
superposition of atomic densities
restart_mode = 'from_scratch' ,
electron_maxstep = 1,
conv_thr = 1.0D+10 , ! Yes, it is D+10
startingpot = 'atomic' ,
mixing_beta = 0.0,
startingwfc = 'atomic'
at least it runs up to the end and writes a density file.
> On Wednesday 23 August 2006 10:33, sareh zarei wrote:
> > I am trying to plot difference electron density (difference between
> > electron density of crystal and superposition of atomic density) but
> > I do not know how can I calculate superposition of atomic density .
> the pw.x code calculates the superposition of atomic charge densities
> (from data in the pseudopotential files) in order to estimate the starting
> potential. I think you can perform a non-scf calculation starting from
> atomic charge densities. I am not sure whetrher in this case the charge
> density is saved to a file or not. If it isn't, you may need to modify the
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