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> 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> > >> 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 >> >> >> On Tue, Apr 9, 2013 at 10:05 AM, "Valentina Dellac? C.R.F. S.C.p.A." < >> 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 >>> 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 >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > ###---------> Arles V. <---------### > > > > -- > > _______________________________________________ > Pw_forum mailing list > 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 ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130409/fb6ac0b1/attachment.html
