Dear All, I am facing problem during phonon calculation with PWscf. It creates a lot of files of total size about 65GB and on successfully completion of scf step, it starts to calculate phonon step but after some time it was killed. Herein, I have attached my input file. Could anybody please help me regarding this?.
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Re: Quick question on Hartwigsen-Goedeker-Hutter > pseudopotential (Eyvaz Isaev) > 2. about projwfc.x (babderre at physics.auth.gr) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 2 Oct 2008 16:10:53 -0700 (PDT) > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com> > Subject: Re: [Pw_forum] Quick question on Hartwigsen-Goedeker-Hutter > pseudopotential > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <958267.94779.qm at web65715.mail.ac4.yahoo.com> > Content-Type: text/plain; charset=us-ascii > > Dear Willy, > > --- On Fri, 10/3/08, willy kohn <willykohn at gmail.com> wrote: > >> I was told that with a LDA PP, Ge has a vanishing >> or negative band gap at Gamma point. But with this PP, > it has a gap of >> 0.50eV (using experimental lattice) or >> 0.80 eV (after relaxation). > > Please recall that we use the Density Functional Theory, that is the > theory of the ground state, and it is not obliged to give correct > excitation energies in semiconductors. Besides, we apply the Local Density > Approximation which underestimates the band gap, even gives negative band > gap in Ge. This is well known fact. The source of this fault is the use of > single-particle Shrodinger equation, but the use of the quasiparticle > equation with the self-energy operator is more correct. There are few > recipes how to deal with this equation. The so called GW method is among > them. > > Another point is proper account of exchange-correlation interactions. It > is well known that the use of the functionals like PBE0, B3LYP gives > improved results for insulating systems concerning their electronic > structure. For the reference please have a look at /examples-EXX (for Si). > > So, if the HGH pseudopotentials are used in the framework of the DFT-LDA, > unlikely they can give correct band gap due to the fault of the underlying > method. > Even all-electron methods within the LDA fail to predict the band gap (as > example see PHYSICAL REVIEW B 67, 155208 2003). > > Bests, > Eyvaz. > > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > Condensed Matter Theory Group, Uppsala University, Sweden > Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > > > >> I'm not sure what I >> knew is correct, and that is the reason I wanted another PP >> to verify. >> >> Best, >> >> Wei >> >> >> >> On Thu, Oct 2, 2008 at 2:12 PM, Axel Kohlmeyer >> <akohlmey at cmm.chem.upenn.edu>wrote: >> >> > On Thu, 2 Oct 2008, willy kohn wrote: >> > >> > WK> Hi, Axel: >> > WK> >> > WK> Thanks a lot for your quick answer. I need to >> do some calculations on >> > some >> > WK> compound semiconductors of Ge. But the PP >> (Ge.pz-bhs.UPF) provided in >> > the >> > WK> PWSCF website yeided some results that I >> don't understand. So I would >> > like >> > >> > perhaps it would be useful to explain in more detail >> what >> > is confusing you and what calculation you did with >> what input. >> > perhaps some people here can comment on it. it is >> always easy >> > to blame the pseudopotential (sometimes rightfully >> so), but >> > more often than not, the real cause is in not doing a >> calculation >> > correctly, or not using a pseudopotential correct. >> > >> > WK> to use some other PP's to check if I did >> the calculation correctly. Any >> > WK> suggestions? >> > >> > i have a set of Ge pseudopotentials generated from >> parameters >> > for a norm-conserving troullier-martins potential that >> is in >> > the extended CPMD psp library. they have seen only >> very minimal >> > transferability testing (using an atomic code in >> bessel basis), >> > but so far seem to be ok, except for the OLYP one >> which has a >> > ghost in the s-channel. >> > >> > i can send them to you in a private mail, if you are >> interested. >> > no guarantees etc... >> > >> > cheers, >> > axel. >> > >> > WK> >> > WK> Best, >> > WK> >> > WK> Wei >> > WK> >> > WK> On Thu, Oct 2, 2008 at 11:54 AM, Axel Kohlmeyer >> < >> > akohlmey at cmm.chem.upenn.edu >> > WK> > wrote: >> > WK> >> > WK> > On Thu, 2 Oct 2008, willy kohn wrote: >> > WK> > >> > WK> > WK> Dear PWSCF users: >> > WK> > WK> >> > WK> > WK> I have a quick question about using >> > WK> > WK> Hartwigsen-Goedeker-Hutter< >> > WK> > >> > >> http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/pade >> > WK> > >pseudopotential >> > WK> > WK> with PWSCF. Is there any converter >> to transfer the HGH pp >> > WK> > WK> format to UPF used in PWSCF? >> > WK> > >> > WK> > none that i am aware of. >> > WK> > >> > WK> > the GTH pseudopotentials are analytical in >> real and reciprocal >> > WK> > space and to incorporate them properly, >> one would have to do a >> > WK> > lot of programming. in the CPMD code (from >> http://www.cpmd.org) >> > WK> > they are treated as a special case, >> similar to ultra-soft psps. >> > WK> > >> > WK> > is there any particularly reason you'd >> need any of those? >> > WK> > >> > WK> > cheers, >> > WK> > axel. >> > WK> > >> > WK> > >> > WK> > WK> >> > WK> > WK> Best, >> > WK> > WK> >> > WK> > WK> Wei >> > WK> > WK> >> > WK> > WK> Georgia Tech >> > WK> > WK> >> > WK> > >> > WK> > -- >> > WK> > >> > >> ======================================================================= >> > WK> > Axel Kohlmeyer >> akohlmey at cmm.chem.upenn.edu >> > http://www.cmm.upenn.edu >> > WK> > Center for Molecular Modeling -- >> University of Pennsylvania >> > WK> > Department of Chemistry, 231 S.34th >> Street, Philadelphia, PA >> > 19104-6323 >> > WK> > tel: 1-215-898-1582, fax: 1-215-573-6233, >> office-tel: >> > 1-215-898-5425 >> > WK> > >> > >> ======================================================================= >> > WK> > If you make something idiot-proof, the >> universe creates a better >> > idiot. >> > WK> > >> > WK> >> > >> > -- >> > >> ======================================================================= >> > Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu >> http://www.cmm.upenn.edu >> > Center for Molecular Modeling -- University of >> Pennsylvania >> > Department of Chemistry, 231 S.34th Street, >> Philadelphia, PA 19104-6323 >> > tel: 1-215-898-1582, fax: 1-215-573-6233, >> office-tel: 1-215-898-5425 >> > >> ======================================================================= >> > If you make something idiot-proof, the universe >> creates a better idiot. >> > >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > ------------------------------ > > Message: 2 > Date: Fri, 3 Oct 2008 02:44:49 +0300 > From: babderre at physics.auth.gr > Subject: [Pw_forum] about projwfc.x > To: pw_forum at pwscf.org > Message-ID: <1222991089.48e55cf10b729 at mail.physics.auth.gr> > Content-Type: text/plain; charset=ISO-8859-1 > > > Dear all users, > > I work with QE 4.0.1 in cluster > > the pw.x work fine ,for projwfc.x I have use : > [mpirun -np 4 projwfc.x -npool 4 < input ] , I have also try -npool 1 > with > (wf_collect=.true.) to save wavefunctions into a single directory) > I got the following error: > > ---------------------------------------------------------------- > Program POST-PROC v.4.0.1 starts ... > Today is 2Oct2008 at 16:41:51 > > Parallel version (MPI) > > Number of processors in use: 4 > K-points division: npool = 4 > MPI Application rank 0 killed before MPI_Finalize() with signal 11 > ---------------------------------------------------------------------- > > hope to have some help. > > Belabbes. > http://parsem.physics.auth.gr/belabbes.htm > > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 16, Issue 4 > *************************************** > -- PhD Student JNCASR, Bangalore-560064 India -------------- next part -------------- A non-text attachment was scrubbed... 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