Dear All, I encounter with a problem when using gipaw.x, *** glibc detected *** /work/3256069.jms/home/clie/QE/QE4.2/bin/gipaw.x: double free or corruption (out): 0x000000000c116a10 *** Any ideal? All the best, Zhi Li
> -----????----- > ???: pw_forum-request at pwscf.org > ????: 2010?10?21? ??? > ???: pw_forum at pwscf.org > ??: > ??: Pw_forum Digest, Vol 40, Issue 33 > > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: xspectra calculation (jiayudai) > 2. Re: calculation error (Paolo Giannozzi) > 3. Re: Nscf calculation problem (Paolo Giannozzi) > 4. Re: How to draw the wave function (Paolo Giannozzi) > 5. Re: xspectra calculation (Matteo Calandra) > 6. pseudopotential (wumindt2) > 7. Re: pseudopotential (Paolo Giannozzi) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 20 Oct 2010 18:11:34 +0800 > From: "jiayudai" <daijiayu at nudt.edu.cn> > Subject: Re: [Pw_forum] xspectra calculation > To: pw_forum at pwscf.org > Message-ID: <QFMUDLWRAQLJPWXMCCIUNHJSFPMV.daijiayu at nudt.edu.cn> > Content-Type: text/plain; charset="gb2312" > > Dear Matteo and Min Wu, > > Several daysa ago, i said a problem in my calculations with high pressure. > With the help of Matteo, the problem has been solved, and that is because of > my fault, where i misread the units of ef_r (in Ry here). Thank Matteo. > > And i think even for dipolar part, the direction of k vector should be > important in some cases, such as the SiO2 in the example. And if we want to > compare the results with some experiments, we should cut the contribution of > occupied states, that is, cut_occ_states = .true. should be used. But we > should shift the position by hand in order to compare the results, cause i > think it is very difficult to get the accurate position in DFT, or even in > atomic physics, it is a difficult problem to determine the position of > spectra. The "ef_r" should be the fermi energy in scf calculation with > core-hole, i think. > > Am i right? > > Jiayu > > > ------------------------------ > > Message: 3 > Date: Wed, 20 Oct 2010 07:07:16 +0800 > From: "wumindt2" > Subject: Re: [Pw_forum] xspectra calculation > To: pw_forum at pwscf.org > Message-ID: > Content-Type: text/plain; charset="gb2312" > > Dear Matteo, > > So when we just do the dipolar part, we don't need to care about the > k vector, right? > > Besides, in order to compare with an experimental spectrum, is it necessary > to cut > the occupied state below Fermi energy level within our Xspectra calculation ? > In that case, we should set "cut_occ_states" = .true. and > "ef_r" equal to the fermi energy we got in the scf calculation. Is it? > > Best regards, > > Min Wu > 2010-10 > > ---------------- > ------------------------------------------- > Jiayu Dai > Department of Physics > National University of Defense Technology, > Changsha, 410073, P R China > ----------------------------------------- > > ------------------------------ > > Message: 2 > Date: Wed, 20 Oct 2010 12:49:30 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] calculation error > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4CBEC93A.60506 at democritos.it> > Content-Type: text/plain; charset=GB2312 > > archygu wrote: > > > At line 81 of file error_handler.f90 > > Fortran runtime error: Read-only file system > > go to line 81 of file error_handler.f90 and print crash_file. > Most likely it is a nonexistent directory, or not what you > expect. Try to figure out why. > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > ------------------------------ > > Message: 3 > Date: Wed, 20 Oct 2010 12:51:12 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Nscf calculation problem > To: wumindt2 <wumindt2 at zju.edu.cn>, PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4CBEC9A0.90304 at democritos.it> > Content-Type: text/plain; charset=GB2312 > > wumindt2 wrote: > > > Is there any way to accelerate the nscf calculation? > > reduce the number of states (nbnd) to the minimum > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > ------------------------------ > > Message: 4 > Date: Wed, 20 Oct 2010 12:54:21 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] How to draw the wave function > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4CBECA5D.3040105 at democritos.it> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > loc duong ding wrote: > > > By the way, I hope to receive replies from all of you > > really? there are 1200 subscribers to pw_forum > > There are examples, there is input documentation. Generically > asking for more help is a sure way to irritate people. > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > ------------------------------ > > Message: 5 > Date: Wed, 20 Oct 2010 17:13:39 +0200 > From: Matteo Calandra <matteo.calandra at impmc.jussieu.fr> > Subject: Re: [Pw_forum] xspectra calculation > To: pw_forum at pwscf.org > Message-ID: <4CBF0723.9030508 at impmc.jussieu.fr> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > >Dear Matteo, > > >So when we just do the dipolar part, we don't need to care about the > >k vector, right? > > yes, it is not used. > > >Besides, in order to compare with an experimental spectrum, is it necessary > >to cut > >the occupied state below Fermi energy level within our Xspectra calculation ? > >In that case, we should set "cut_occ_states" = .true. and > >"ef_r" equal to the fermi energy we got in the scf calculation. Is it? > > Yes. However if you have a small gap insulator, introduction of a > core-hole can lead to a metallic system (close the gap). In this case it is > not clear where to cut. Actually in this case the static core-hole > approximation is probably incorrect. > For metals it is even worst. > > M. > > Best regards, > > Min Wu > 2010-10 > > > -- > * * * * > Matteo Calandra, Charge de Recherche (CR1) > Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris > Universit? Pierre et Marie Curie, tour 16, case 115 > 4 Place Jussieu, 75252 Paris Cedex 05 France > Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 > http://www.impmc.jussieu.fr/~calandra > > > ------------------------------ > > Message: 6 > Date: Thu, 21 Oct 2010 01:15:17 +0800 > From: "wumindt2" <wumindt2 at zju.edu.cn> > Subject: [Pw_forum] pseudopotential > To: pw_forum at pwscf.org > Message-ID: <VUPFINIFQMVOLJILHIPUHRKNJYRD.wumindt2 at zju.edu.cn> > Content-Type: text/plain; charset="gb2312" > > Dear All, > > Since there are limited pseudopotentials available on the website of QE. > Can we mix Norm-conserving pseudo and Ultrasoft pseudo in one calculation? > > Thanks. > > Min Wu > 2010-10-20 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20101021/57df3cc6/attachment.html > > > ------------------------------ > > Message: 7 > Date: Wed, 20 Oct 2010 21:17:23 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] pseudopotential > To: wumindt2 <wumindt2 at zju.edu.cn>, PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <5F2E9CDD-6D50-4469-82F6-1AEA0BE2F4E6 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > > On Oct 20, 2010, at 19:15 , wumindt2 wrote: > > > Since there are limited pseudopotentials available on the website > > of QE. > > Can we mix Norm-conserving pseudo and Ultrasoft pseudo in one > > calculation? > > you didn't try to search "mix pseudopotentials" in the web site, did > you? > > > > Of course you can > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 40, Issue 33 > ****************************************
