Hi Mike, Thansk for your help, well I cannot understand your this point "Only allowed 40 optimization steps." How do we know that the optimisation steps are 40 and why??
Thanks SS On 8/19/09, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote: > > 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. point charge (ali kazempour) > 2. Re: point charge (xirainbow) > 3. PseudoPotential for Ce? (Neel Singh) > 4. Re: PseudoPotential for Ce? (Stefano Fabris) > 5. Relax calculation in quantum espresso with 56 atoms had not > been converged (Shaptrishi Sharma) > 6. Re: Relax calculation in quantum espresso with 56 atoms had > not been converged (Lorenzo Paulatto) > 7. Re: point charge (Paolo Giannozzi) > 8. Re: point charge (Stefano Fabris) > 9. Re: Relax calculation in quantum espresso with 56 atoms had > not been converged (Michael Sullivan) > 10. insufficient virtual memory (Raji Abdulrafiu) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 19 Aug 2009 01:39:24 -0700 (PDT) > From: ali kazempour <kazempoor2000 at yahoo.com> > Subject: [Pw_forum] point charge > To: pw <pw_forum at pwscf.org> > Message-ID: <803817.29744.qm at web112507.mail.gq1.yahoo.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi > I want to know if? espresso? can do charged vacancy calculation or not? I > know about isolated atoms but I am not sure about big bulk supercell? > If it can, how we can put the charge on the right position of the > vacancy(which constraint should we introduced)? > another question, Could anyone introduced me some reference about screening > effect around the point defect? > thanks a lot > > Ali Kazempour > > Physics department, Isfahan University of Technology > > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090819/8c907b73/attachment-0001.htm > > ------------------------------ > > Message: 2 > Date: Wed, 19 Aug 2009 16:48:42 +0800 > From: xirainbow <nkxirainbow at gmail.com> > Subject: Re: [Pw_forum] point charge > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <21fbc4790908190148v7afdf9c0s612602204d1e0b17 at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear Ali Kazempour: > > I want to know if espresso can do charged vacancy calculation or not? > I > > know about isolated atoms but I am not sure about big bulk supercell? > > > I found the following content at > http://ammin.geoscienceworld.org/cgi/content/full/91/4/511 > "First-principles calculations within the local density and > pseudopotential approximations > were performed to investigate the effects of pressure on the energetics and > structural behavior of *charged vacancy* defects in MgO. The simulations > were *performed for a supercell* containing 216 atoms with their positions > being fully optimized.Calculations were performed using the parallel > code *PWscf > *" > As I never did this kind of calculation, I can not give you more advice :) > > ____________________________________ > Hui Wang > School of physics, Nankai University, Tianjin, China > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090819/fa06de9c/attachment-0001.htm > > ------------------------------ > > Message: 3 > Date: Wed, 19 Aug 2009 14:20:15 +0530 (IST) > From: Neel Singh <neelphysics at yahoo.in> > Subject: [Pw_forum] PseudoPotential for Ce? > To: pw_forum at pwscf.org > Message-ID: <357431.92353.qm at web95006.mail.in2.yahoo.com> > Content-Type: text/plain; charset="utf-8" > > hi all, > I want to study Ce and its compound, but I don't have any PP of Ce, I > don't know about PP > generation or convert PP. I have searched the forum that Stefano Fabris Sir > has provided this PP to some people. > Could anyone of you send me a copy of PP for Ce? > Thanks > With regards. > Neel singh , > University of Delhi, > India > > > > > Looking for local information? Find it on Yahoo! Local > http://in.local.yahoo.com/ > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090819/965d98e0/attachment-0001.htm > > ------------------------------ > > Message: 4 > Date: Wed, 19 Aug 2009 10:57:08 +0200 > From: Stefano Fabris <fabris at democritos.it> > Subject: Re: [Pw_forum] PseudoPotential for Ce? > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <29DC7B82-EF20-4B92-A33F-CF8D331BD446 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes > > Dear Neel, > > here is a link to my previous post concerning this issue. > > http://www.democritos.it/pipermail/pw_forum/2009-March/012235.html > > Hope it helps. > > Yours sincerely, > Stefano > > On 19 Aug 2009, at 10:50, Neel Singh wrote: > > > hi all, > > I want to study Ce and its compound, but I don't have any PP of Ce, > > I don't know about PP > > generation or convert PP. I have searched the forum that Stefano > > Fabris Sir has provided this PP to some people. > > Could anyone of you send me a copy of PP for Ce? > > Thanks > > With regards. > > Neel singh , > > University of Delhi, > > India > > > > > > Love Cricket? Check out live scores, photos, video highlights and > > more. Click here._______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > --- > Stefano Fabris > Theory at Elettra Group > CNR-INFM DEMOCRITOS National Simulation Center > c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE > website: www.democritos.it/the-group > email: fabris at democritos.it tel: +39 040 375-8735 fax: -8776 > --- > > > > > > > > > > > > > > > ------------------------------ > > Message: 5 > Date: Wed, 19 Aug 2009 10:13:28 +0100 > From: Shaptrishi Sharma <sh.shapt at gmail.com> > Subject: [Pw_forum] Relax calculation in quantum espresso with 56 > atoms had not been converged > To: pw_forum at pwscf.org > Message-ID: > <a8a0c4080908190213k24ee6a7fqd55db78b4dc8348e at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi , > > I have submitted one relax calculation for 56 atoms in quantum espresso , > however after 39 iterations it stops without any further informations, nor > even a CRASH file. So any body can suggest me what the possible reason? > > Thanks > SS > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090819/ebdd6803/attachment-0001.htm > > ------------------------------ > > Message: 6 > Date: Wed, 19 Aug 2009 11:20:35 +0200 > From: "Lorenzo Paulatto" <paulatto at sissa.it> > Subject: Re: [Pw_forum] Relax calculation in quantum espresso with 56 > atoms had not been converged > To: "PWSCF Forum" <pw_forum at pwscf.org> > Message-ID: <op.uywj8ljra8x26q at paulax> > Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes > > In data 19 agosto 2009 alle ore 11:13:28, Shaptrishi Sharma > <sh.shapt at gmail.com> ha scritto: > > even a CRASH file. So any body can suggest me what the possible reason? > > Dear Shaptrishi, > you need to provide more detail if you want a meaningful answer. At least > the last 500 lines of job's output. > > best regards > > > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/ > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > > > ------------------------------ > > Message: 7 > Date: Wed, 19 Aug 2009 11:35:55 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] point charge > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <200908191135.55936.giannozz at democritos.it> > Content-Type: text/plain; charset="iso-8859-1" > > On Wednesday 19 August 2009 10:39, ali kazempour wrote: > > > I want to know if? espresso? can do charged vacancy calculation or not? > > it can > > > how we can put the charge on the right position of the vacancy > > we cannot. The additional charge will go where it will like to go. > > Paolo > -- > Paolo Giannozzi, Democritos and Udine University > > > ------------------------------ > > Message: 8 > Date: Wed, 19 Aug 2009 11:37:32 +0200 > From: Stefano Fabris <fabris at democritos.it> > Subject: Re: [Pw_forum] point charge > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <B302FB75-C8C0-45EF-8B88-966F9C05FA9B at democritos.it> > Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes > > > Dear Ali, > > you have to give a deeper thought on your concept of "putting the > charge in the right position". In standard calculations this is a > result not an input. As a specific example in the defects you mention, > think at ionic systems where the charge localization around a given > defect is mainly (but not only) controlled by the Madelung potential. > Note that in these systems a charged defect does not necessarily imply > a charged supercell. But you are right, there are cases in which > different charges can be associated to a given defect (think for > example at F centers that can exists in several charge states), and > here you do need charged supercells. QE can deals with these cases by > specifying the number of electrons in the system, and adding a > compensating uniform background. Note that in these cases, > thermodynamic arguments allow for predicting which is the most stable > defect in given environment conditions. There are several studies > about this issues (including the screening), the first ones I found in > my records are these for ionic systems PRB 68, 085110 (2003) and PRB > 59, 797 (1999); and this one for semiconductors: PRL 67, 2339 (1991). > These, and the references in within, should give you enough concepts > (and keywords) to performs more focused literature research. > > Yours sincerely, > Stefano > On 19 Aug 2009, at 10:39, ali kazempour wrote: > > > Hi > > I want to know if espresso can do charged vacancy calculation or > > not? I know about isolated atoms but I am not sure about big bulk > > supercell? > > If it can, how we can put the charge on the right position of the > > vacancy(which constraint should we introduced)? > > another question, Could anyone introduced me some reference about > > screening effect around the point defect? > > thanks a lot > > > > Ali Kazempour > > Physics department, Isfahan University of Technology > > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > --- > Stefano Fabris > Theory at Elettra Group > CNR-INFM DEMOCRITOS National Simulation Center > c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE > website: www.democritos.it/the-group > email: fabris at democritos.it tel: +39 040 375-8735 fax: -8776 > --- > > > > > > > > > > > > > > > ------------------------------ > > Message: 9 > Date: Wed, 19 Aug 2009 17:29:04 +0800 > From: Michael Sullivan <Michael at ihpc.a-star.edu.sg> > Subject: Re: [Pw_forum] Relax calculation in quantum espresso with 56 > atoms had not been converged > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > > <EA1C6ED4FAC4B144B5AB82AC0041E8B91FE38C13F6 at > shared-svc-exch.shared-svc.local > > > > Content-Type: text/plain; charset="us-ascii" > > My two guesses are: > > (1) Ran out of time in the queue. > (2) Only allowed 40 optimization steps. > > That said, we need more information. Usually something will show up in the > error file that will give us a hint. > > Mike > michael at ihpc.a-star.edu.sg > http://www.sullivan.sg/ > > From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On > Behalf Of Shaptrishi Sharma > Sent: Wednesday, August 19, 2009 5:13 PM > To: pw_forum at pwscf.org > Subject: [Pw_forum] Relax calculation in quantum espresso with 56 atoms had > not been converged > > Hi , > > I have submitted one relax calculation for 56 atoms in quantum espresso , > however after 39 iterations it stops without any further informations, nor > even a CRASH file. So any body can suggest me what the possible reason? > > Thanks > SS > > This email is confidential and may be privileged. If you are not the > intended recipient, please delete it and notify us immediately. Please do > not copy or use it for any purpose, or disclose its contents to any other > person. Thank you. > > > ------------------------------ > > Message: 10 > Date: Wed, 19 Aug 2009 15:15:55 +0200 > From: Raji Abdulrafiu <tunderaji at gmail.com> > Subject: [Pw_forum] insufficient virtual memory > To: pw_forum at pwscf.org > Message-ID: > <306556ed0908190615v460ee058ja0c27a2605e1a833 at mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Dear all, > > I am doing PDOS calculation for system ( 776 electrons ) using the > 'projwfc.x'. After some time, the error message below was written in > my output error file. > ..... > forrtl: severe (41): insufficient virtual memory > Image PC Routine Line > Source > projwfc.x 0000000000BF9C3A Unknown Unknown Unknown > projwfc.x 0000000000BF8E3A Unknown Unknown Unknown > projwfc.x 0000000000BAD71A Unknown Unknown Unknown > > I read through the responses to similar problem from the pwscf forum. > Following the recommended steps (by Profs. Eyvaz and Giannozzi), I > reduced the 'ecutwfc' and 'ecutrho' from 35Ry & 450 to 30Ry and > 350, respectively. The 'nbnd' was also reduced from 700 to 500. I set > 'diagonalization = david', to save the CPU time. Also "startingwfc"= > ''atomic' (default). Despite all these steps, the error persists, and > I am just not sure of what to do again. I need help please!. I am > using ver.4.0 of QE, and the calculation is being done using the > CINECA parallel computers. > > > Thank you > > Raji Abdulrafiu Tunde, > Solid state and Material Physics Group, > Department of Physics, > University of Cape Town, > Private Bag X3, > Rondebosch 7701, > Cape Town. South Africa. > Cell: +27722668228 > Fax: +27216503342 > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 26, Issue 52 > **************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090819/46f21d61/attachment-0001.htm
