<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 Dellacą C.R.F. S.C.p.A." <span dir="ltr"><<a 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">
  
    
  
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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:
    <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 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 Fķsica de La Plata<br>
        </div>
        Argentina<br>
      </div>
      <div class="gmail_extra"><br>
        <br>
        <div class="gmail_quote">2013/4/9 "Valentina Dellacą C.R.F.
          S.C.p.A." <span dir="ltr"><<a 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 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 Dellacą C.R.F. S.C.p.A." <span dir="ltr"><<a 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
                            <blockquote type="cite"> <br>
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                                <br>
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                          <br>
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                        </blockquote>
                      </div>
                      <br>
                      <br clear="all">
                      <br>
                      -- <br>
                      Regards,<br>
                      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>
                      <div>-----------------------------------------------------------------</div>
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                  <br>
                  <br>
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              <span><font color="#888888">
                  <div>-- <br>
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                </font></span></div>
            <br>
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        </div>
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        <br>
        -- <br>
        ###--------->   Arles V.   <---------###
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    </blockquote>
    <br>
    <br>
    </div></div><span class="HOEnZb"><font color="#888888"><div>-- <br>
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<br>_______________________________________________<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>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><div>-----------------------------------------------------------------</div>
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