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Hi, thanks for the help!<br>
Valentina<br>
<br>
Il 04/10/2013 10:24 AM, mohnish pandey ha scritto:
<blockquote
cite="mid:CAMhNW-enmcXg00p2y6ZNd3hYhBC3T+32GvzP+BKZvUQBi1idvA@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>Hi Valentina!<br>
<br>
</div>
Yea. You described it right :)<br>
</div>
<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">On Wed, Apr 10, 2013 at 9:07 AM,
"Valentina Dellacà C.R.F. S.C.p.A." <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:valentina.dellaca@tirocinanti.crf.it"
target="_blank">valentina.dellaca@tirocinanti.crf.it</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000"> Dear Monhish,<br>
thanks again for your answer. So, if I am understanding
correctly I should just perform a scf run with a dense
k-point grid and then go on with the DOS using projwfc.x
or dos.x, that's right? I was performing a nscf run after
the scf one because I was following the tutorial: <br>
<br>
<a moz-do-not-send="true"
href="http://www.fisica.uniud.it/%7Egiannozz/QE-Tutorial/"
target="_blank">http://www.fisica.uniud.it/~giannozz/QE-Tutorial/</a><br>
<b>Post-processing and data analysis</b> (<a
moz-do-not-send="true"
href="http://www.fisica.uniud.it/%7Egiannozz/QE-Tutorial/tutorial_postproc.pdf"
target="_blank">slides</a>, <a moz-do-not-send="true"
href="http://www.fisica.uniud.it/%7Egiannozz/QE-Tutorial/examples_postproc.tgz"
target="_blank">examples</a>)<br>
<br>
Regards,<br>
Valentina<br>
<br>
<br>
Il 04/09/2013 04:20 PM, mohnish pandey ha scritto:
<div>
<div class="h5">
<blockquote type="cite">
<div dir="ltr">
<div>
<div>Dear Valentina,<br>
<br>
</div>
You can do the calculations with the SCF run in
HSE/PBE0, that shouldn't be a problem. And why
do you need nscf calculation anyway to do the
DOS calculation. 'nscf' calculation is needed
when you are interested in band-structure where
you use the ground state charge density for
interpolation along certain directions. Your scf
calculations will won't have any problem in
calculation the DOS. Hope it helps :)<br>
</div>
</div>
<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">On Tue, Apr 9, 2013 at
3:10 PM, "Valentina Dellacà C.R.F. S.C.p.A." <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:valentina.dellaca@tirocinanti.crf.it"
target="_blank">valentina.dellaca@tirocinanti.crf.it</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0
0 0 .8ex;border-left:1px #ccc
solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000"> Dear
Arles,<br>
thanks for your answer. My doubts are about
the employment of the projwfc.x, post
processing tool, when using hybrid
functional, since the README of the hybrid
functional tutorial says that one gets into
troubles when performing non-scf
calculations. At the moment I see the way to
proceed if I wish to plot the band structure
from the log file of the scf run, but i do
not know how to get informations about the
dos from such file, since it (as far as I
understand) seems to be the only run i can
perform when employing hybrid functionals.
Do you know how to get informations about
the dos from the .log of a scf run? <br>
Thank you!!!<br>
Valentina<br>
<br>
Il 04/09/2013 02:24 PM, Arles V. Gil Rebaza
ha scritto:
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<blockquote type="cite">
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<div>
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<div>
<div>
<div>Dear Valentina, <br>
</div>
Yes, projwfc.x is a
postprocessing tool like
dos.x, whether you want to
get only the density of
state, "dos.x" is enough,
whereas "projwfc.x" you can
obtain DOS, projected DOS
(PDOS) and the magnetic
moment per atom too.<br>
<a moz-do-not-send="true"
href="http://www.quantum-espresso.org/?page_id=876"
target="_blank">http://www.quantum-espresso.org/?page_id=876</a><br>
<br>
</div>
Best<br>
<br>
</div>
PhD Arles V. Gil Rebaza<br>
</div>
Instituto de Física de La Plata<br>
</div>
Argentina<br>
</div>
<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">2013/4/9
"Valentina Dellacà C.R.F.
S.C.p.A." <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:valentina.dellaca@tirocinanti.crf.it"
target="_blank">valentina.dellaca@tirocinanti.crf.it</a>></span><br>
<blockquote class="gmail_quote"
style="margin:0 0 0
.8ex;border-left:1px #ccc
solid;padding-left:1ex">
<div bgcolor="#FFFFFF"
text="#000000"> Dear Mohnish,<br>
thanks for you answer. I will
follow your suggestion and try
also HSE, with a coarser
k-point mesh, (indeed with
PBE0 the computation time is
quiet large), and I did not
know about projwfc.x.<br>
I have a further question
concerning the DOS. If I wish
to know about the DOS of my
system, which uses the hybrid
functional implementation, am
I able to use the projwfc.x?
Is'n it a postprocessing tool?<br>
Thanks,<br>
regards,<br>
Valentina<br>
<br>
Il 04/09/2013 11:18 AM,
mohnish pandey ha scritto:
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<div>
<blockquote type="cite">
<div dir="ltr">
<div>Hi,<br>
<br>
</div>
As far as I can
understand there is no
rule. It depends how
fine you want to
represent your Fock
operator. Normally
calculations of the
Fock exchange in
expensive, so its not
affordable to do very
fine grid
calculations So I
suggest you start with
low nqx(1, 2, 3) and
increase it
systematically.
Increasing it will
give you better
results( I mean
converged results, not
necessarily close to
experiments). <br>
<br>
Just an advice, PBE0
needs much more high
density k-point mesh
for the convergence of
Fock exchange since
it's a long range
interaction. So you
have to do
calculations with high
density of k-points.
But if you use HSE
instead of PBE0 you
get away with coarser
k-point mesh since it
involves screened
exchange interaction
which converges much
faster than bare
Coulomb exchange as in
PBE0. Regarding to the
DOS plot you will find
a nice tutorial on
Heither's website, I
am pasting the link <a
moz-do-not-send="true"
href="http://www.stanford.edu/%7Ehkulik/www/Tutorials/Entries/2012/1/24_Population_analysis_and_PDOS.html"
target="_blank">http://www.stanford.edu/~hkulik/www/Tutorials/Entries/2012/1/24_Population_analysis_and_PDOS.html</a><br>
</div>
<div class="gmail_extra"><br>
<br>
<div
class="gmail_quote">On
Tue, Apr 9, 2013 at
10:05 AM, "Valentina
Dellacà C.R.F.
S.C.p.A." <span
dir="ltr"><<a
moz-do-not-send="true"
href="mailto:valentina.dellaca@tirocinanti.crf.it" target="_blank">valentina.dellaca@tirocinanti.crf.it</a>></span>
wrote:<br>
<blockquote
class="gmail_quote"
style="margin:0 0
0
.8ex;border-left:1px
#ccc
solid;padding-left:1ex">
<div
bgcolor="#FFFFFF"
text="#000000">
Hi, <br>
I am a Quantum
Espresso
beginner user,
and I am
simulating the
Ta2O5 structure,
with the
employment of
the hybrid
functional PBE0.
I have some
questions : <br>
<br>
- if I choose a
k-point grid not
in automatic,
how should I
pick the
nqx1,2,3? Is
there a rule?<br>
- when one
wishes to have
informations
(ex. plot) about
the density of
states from the
scf run, how
should I
proceed?<br>
<br>
Thank you, <br>
regards<br>
Valentina
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Center for Atomic Scale Materials Design,<br>
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