Hi, thanks for the help! Valentina Il 04/10/2013 10:24 AM, mohnish pandey ha scritto: > Hi Valentina! > > Yea. You described it right :) > > > On Wed, Apr 10, 2013 at 9:07 AM, "Valentina Dellac? C.R.F. S.C.p.A." > <valentina.dellaca at tirocinanti.crf.it > <mailto:valentina.dellaca at tirocinanti.crf.it>> wrote: > > Dear Monhish, > 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: > > http://www.fisica.uniud.it/~giannozz/QE-Tutorial/ > <http://www.fisica.uniud.it/%7Egiannozz/QE-Tutorial/> > *Post-processing and data analysis* (slides > > <http://www.fisica.uniud.it/%7Egiannozz/QE-Tutorial/tutorial_postproc.pdf>, > examples > > <http://www.fisica.uniud.it/%7Egiannozz/QE-Tutorial/examples_postproc.tgz>) > > Regards, > Valentina > > > Il 04/09/2013 04:20 PM, mohnish pandey ha scritto: >> Dear Valentina, >> >> 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 :) >> >> >> On Tue, Apr 9, 2013 at 3:10 PM, "Valentina Dellac? C.R.F. >> S.C.p.A." <valentina.dellaca at tirocinanti.crf.it >> <mailto:valentina.dellaca at tirocinanti.crf.it>> wrote: >> >> Dear Arles, >> 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? >> Thank you!!! >> Valentina >> >> Il 04/09/2013 02:24 PM, Arles V. Gil Rebaza ha scritto: >>> Dear Valentina, >>> 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. >>> http://www.quantum-espresso.org/?page_id=876 >>> >>> Best >>> >>> PhD Arles V. Gil Rebaza >>> Instituto de F?sica de La Plata >>> Argentina >>> >>> >>> 2013/4/9 "Valentina Dellac? C.R.F. S.C.p.A." >>> <valentina.dellaca at tirocinanti.crf.it >>> <mailto:valentina.dellaca at tirocinanti.crf.it>> >>> >>> Dear Mohnish, >>> 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. >>> 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? >>> Thanks, >>> regards, >>> Valentina >>> >>> Il 04/09/2013 11:18 AM, mohnish pandey ha scritto: >>>> Hi, >>>> >>>> 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). >>>> >>>> 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 >>>> >>>> http://www.stanford.edu/~hkulik/www/Tutorials/Entries/2012/1/24_Population_analysis_and_PDOS.html >>>> >>>> <http://www.stanford.edu/%7Ehkulik/www/Tutorials/Entries/2012/1/24_Population_analysis_and_PDOS.html> >>>> >>>> >>>> On Tue, Apr 9, 2013 at 10:05 AM, "Valentina Dellac? >>>> C.R.F. S.C.p.A." <valentina.dellaca at tirocinanti.crf.it >>>> <mailto:valentina.dellaca at tirocinanti.crf.it>> wrote: >>>> >>>> Hi, >>>> 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 : >>>> >>>> - if I choose a k-point grid not in automatic, how >>>> should I pick the nqx1,2,3? Is there a rule? >>>> - when one wishes to have informations (ex. plot) >>>> about the density of states from the scf run, how >>>> should I proceed? >>>> >>>> Thank you, >>>> regards >>>> Valentina >>>>> >>>>> -- >>>> >>>> >>>> -- >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>>> >>>> >>>> >>>> -- >>>> Regards, >>>> MOHNISH, >>>> >>>> ----------------------------------------------------------------- >>>> Mohnish Pandey, >>>> PhD Student, >>>> Center for Atomic Scale Materials Design, >>>> Department of Physics, >>>> Technical University of Denmark >>>> >>>> ----------------------------------------------------------------- >>> >>> >>> -- >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> >>> >>> -- >>> ###---------> Arles V. <---------### >> >> >> -- >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> >> -- >> Regards, >> MOHNISH, >> ----------------------------------------------------------------- >> Mohnish Pandey, >> PhD Student, >> Center for Atomic Scale Materials Design, >> Department of Physics, >> Technical University of Denmark >> ----------------------------------------------------------------- > > > -- > > > > > -- > Regards, > MOHNISH, > ----------------------------------------------------------------- > Mohnish Pandey, > PhD Student, > Center for Atomic Scale Materials Design, > Department of Physics, > Technical University of Denmark > -----------------------------------------------------------------
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