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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:
<blockquote
cite="mid:CABEdBFO=nqrSxJhrR9mLwCO66VBrC7KhSjyFEPeG9hatm4-z2w@mail.gmail.com"
type="cite">
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<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">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>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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MOHNISH,<br>
-----------------------------------------------------------------<br>
Mohnish Pandey,<br>
PhD Student,<br>
Center for Atomic Scale Materials Design,<br>
Department of Physics,<br>
Technical University of Denmark<br>
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