On Mon, 2013-12-09 at 16:23 -0600, Partha Pal wrote:
> But I do not understand why the code returns "0" occupation number for
> all bands when I use "calculation='bands' because that is when I add
> more k-points and would ideally then want the occupation numbers.
because occupation numbers are n
On Mon, 2013-12-09 at 11:18 -0600, Partha Pal wrote
> I tried using "verbosity="high"" but it gives me results that I am
> unable to interpret []
> because they seem to be the same as "wk" (which I assume is the
> weighting factors) from the input k-points.
in the version of the code you are
That helps a lot !
But I do not understand why the code returns "0" occupation number for all
bands when I use "calculation='bands' because that is when I add more
k-points and would ideally then want the occupation numbers.
Am I doing something improper or the code is set up in that manner ?
Part
I tried using "verbosity="high"" but it gives me results that I am unable
to interpret Below is the way I executed it:
cat > scf.in << EOF
&CONTROL
calculation='scf',
title='h-graphene',
restart_mode='from_scratch',
outdir='$OUT_DIR/',
prefix='graph',
verbosity='high'
/
&
On Tue, 2013-12-03 at 15:56 -0600, Partha Pal wrote:
> Is there a way I can get the band population in an output file ?
I think that if option verbosity='high' the code prints band populations
P.
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 331
Dear All,
I am looking to "fine tune" the smearing parameter (degauss=? with gaussian
smearing) of a hydrogen_graphene system to estimate the smallest possible
value. I need the value of smearing to capture the "true broadening" of
the peak in hydrogen PDOS/LDOS when it interacts with the quasi-c
