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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 class="moz-txt-link-freetext" href="http://www.fisica.uniud.it/~giannozz/QE-Tutorial/">http://www.fisica.uniud.it/~giannozz/QE-Tutorial/</a><br>
<b>Post-processing and data analysis</b> (<a
href="http://www.fisica.uniud.it/%7Egiannozz/QE-Tutorial/tutorial_postproc.pdf">slides</a>,
<a
href="http://www.fisica.uniud.it/%7Egiannozz/QE-Tutorial/examples_postproc.tgz">examples</a>)<br>
<br>
Regards,<br>
Valentina<br>
<br>
<br>
Il 04/09/2013 04:20 PM, mohnish pandey ha scritto:<b></b>
<blockquote
cite="mid:CAMhNW-eqKpJXOjrj3YXddOFao4+g2mZTBsDx2RT3_hKnaPyErw@mail.gmail.com"
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:
<div>
<div class="h5">
<blockquote type="cite">
<div dir="ltr">
<div>
<div>
<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:
<div>
<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
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