Hi Mike,<br>
<br>
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??<br>
<br>
Thanks<br>
<br>
SS<br><br><div><span class="gmail_quote">On 8/19/09, <b class="gmail_sendername"><a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a></b> <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Send Pw_forum mailing list submissions to<br> <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br> <br> To subscribe or unsubscribe via the World Wide Web, visit<br> <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
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<br> When replying, please edit your Subject line so it is more specific<br> than "Re: Contents of Pw_forum digest..."<br> <br> <br> Today's Topics:<br> <br> 1. point charge (ali kazempour)<br> 2. Re: point charge (xirainbow)<br>
3. PseudoPotential for Ce? (Neel Singh)<br> 4. Re: PseudoPotential for Ce? (Stefano Fabris)<br> 5. Relax calculation in quantum espresso with 56 atoms had not<br> been converged (Shaptrishi Sharma)<br> 6. Re: Relax calculation in quantum espresso with 56 atoms had<br>
not been converged (Lorenzo Paulatto)<br> 7. Re: point charge (Paolo Giannozzi)<br> 8. Re: point charge (Stefano Fabris)<br> 9. Re: Relax calculation in quantum espresso with 56 atoms had<br> not been converged (Michael Sullivan)<br>
10. insufficient virtual memory (Raji Abdulrafiu)<br> <br> <br> ----------------------------------------------------------------------<br> <br> Message: 1<br> Date: Wed, 19 Aug 2009 01:39:24 -0700 (PDT)<br> From: ali kazempour <<a href="mailto:kazempoor2000@yahoo.com">kazempoor2000@yahoo.com</a>><br>
Subject: [Pw_forum] point charge<br> To: pw <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <<a href="mailto:803817.29744.qm@web112507.mail.gq1.yahoo.com">803817.29744.qm@web112507.mail.gq1.yahoo.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br> <br> Hi<br>
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?<br> If it can, how we can put the charge on the right position of the vacancy(which constraint should we introduced)?<br> another question, Could anyone introduced me some reference about screening effect around the point defect?<br>
thanks a lot<br> <br> Ali Kazempour<br> <br> Physics department, Isfahan University of Technology<br> <br> 84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br> <br> Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<br>
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<br> ------------------------------<br> <br> Message: 2<br> Date: Wed, 19 Aug 2009 16:48:42 +0800<br> From: xirainbow <<a href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</a>><br> Subject: Re: [Pw_forum] point charge<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID:<br> <<a href="mailto:21fbc4790908190148v7afdf9c0s612602204d1e0b17@mail.gmail.com">21fbc4790908190148v7afdf9c0s612602204d1e0b17@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br> <br> Dear Ali Kazempour:<br> <br> I want to know if espresso can do charged vacancy calculation or not? I<br> > know about isolated atoms but I am not sure about big bulk supercell?<br>
><br> I found the following content at<br> <a href="http://ammin.geoscienceworld.org/cgi/content/full/91/4/511">http://ammin.geoscienceworld.org/cgi/content/full/91/4/511</a><br> "First-principles calculations within the local density and<br>
pseudopotential approximations<br> were performed to investigate the effects of pressure on the energetics and<br> structural behavior of *charged vacancy* defects in MgO. The simulations<br> were *performed for a supercell* containing 216 atoms with their positions<br>
being fully optimized.Calculations were performed using the parallel<br> code *PWscf<br> *"<br> As I never did this kind of calculation, I can not give you more advice :)<br> <br> ____________________________________<br>
Hui Wang<br> School of physics, Nankai University, Tianjin, China<br> -------------- next part --------------<br> An HTML attachment was scrubbed...<br> URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20090819/fa06de9c/attachment-0001.htm">http://www.democritos.it/pipermail/pw_forum/attachments/20090819/fa06de9c/attachment-0001.htm</a><br>
<br> ------------------------------<br> <br> Message: 3<br> Date: Wed, 19 Aug 2009 14:20:15 +0530 (IST)<br> From: Neel Singh <<a href="mailto:neelphysics@yahoo.in">neelphysics@yahoo.in</a>><br> Subject: [Pw_forum] PseudoPotential for Ce?<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br> Message-ID: <<a href="mailto:357431.92353.qm@web95006.mail.in2.yahoo.com">357431.92353.qm@web95006.mail.in2.yahoo.com</a>><br> Content-Type: text/plain; charset="utf-8"<br>
<br> hi all,<br> I want to study Ce and its compound, but I don't have any PP of Ce, I don't know about PP<br> generation or convert PP. I have searched the forum that Stefano Fabris Sir has provided this PP to some people.<br>
Could anyone of you send me a copy of PP for Ce?<br> Thanks<br> With regards.<br> Neel singh ,<br> University of Delhi,<br> India<br> <br> <br> <br> <br> Looking for local information? Find it on Yahoo! Local <a href="http://in.local.yahoo.com/">http://in.local.yahoo.com/</a><br>
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<br> ------------------------------<br> <br> Message: 4<br> Date: Wed, 19 Aug 2009 10:57:08 +0200<br> From: Stefano Fabris <<a href="mailto:fabris@democritos.it">fabris@democritos.it</a>><br> Subject: Re: [Pw_forum] PseudoPotential for Ce?<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <<a href="mailto:29DC7B82-EF20-4B92-A33F-CF8D331BD446@democritos.it">29DC7B82-EF20-4B92-A33F-CF8D331BD446@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes<br> <br> Dear Neel,<br> <br> here is a link to my previous post concerning this issue.<br> <br> <a href="http://www.democritos.it/pipermail/pw_forum/2009-March/012235.html">http://www.democritos.it/pipermail/pw_forum/2009-March/012235.html</a><br>
<br> Hope it helps.<br> <br> Yours sincerely,<br> Stefano<br> <br> On 19 Aug 2009, at 10:50, Neel Singh wrote:<br> <br> > hi all,<br> > I want to study Ce and its compound, but I don't have any PP of Ce,<br>
> I don't know about PP<br> > generation or convert PP. I have searched the forum that Stefano<br> > Fabris Sir has provided this PP to some people.<br> > Could anyone of you send me a copy of PP for Ce?<br>
> Thanks<br> > With regards.<br> > Neel singh ,<br> > University of Delhi,<br> > India<br> ><br> ><br> > Love Cricket? Check out live scores, photos, video highlights and<br> > more. Click here._______________________________________________<br>
> Pw_forum mailing list<br> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br> ---<br> Stefano Fabris<br> Theory@Elettra Group<br> CNR-INFM DEMOCRITOS National Simulation Center<br> c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE<br> website: <a href="http://www.democritos.it/the-group">www.democritos.it/the-group</a><br>
email: <a href="mailto:fabris@democritos.it">fabris@democritos.it</a> tel: +39 040 375-8735 fax: -8776<br> ---<br> <br> <br> <br> <br> <br> <br> <br> <br> <br> <br> <br> <br> <br> <br> ------------------------------<br>
<br> Message: 5<br> Date: Wed, 19 Aug 2009 10:13:28 +0100<br> From: Shaptrishi Sharma <<a href="mailto:sh.shapt@gmail.com">sh.shapt@gmail.com</a>><br> Subject: [Pw_forum] Relax calculation in quantum espresso with 56<br>
atoms had not been converged<br> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br> Message-ID:<br> <<a href="mailto:a8a0c4080908190213k24ee6a7fqd55db78b4dc8348e@mail.gmail.com">a8a0c4080908190213k24ee6a7fqd55db78b4dc8348e@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br> <br> Hi ,<br> <br> I have submitted one relax calculation for 56 atoms in quantum espresso ,<br> however after 39 iterations it stops without any further informations, nor<br>
even a CRASH file. So any body can suggest me what the possible reason?<br> <br> Thanks<br> SS<br> -------------- next part --------------<br> An HTML attachment was scrubbed...<br> URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20090819/ebdd6803/attachment-0001.htm">http://www.democritos.it/pipermail/pw_forum/attachments/20090819/ebdd6803/attachment-0001.htm</a><br>
<br> ------------------------------<br> <br> Message: 6<br> Date: Wed, 19 Aug 2009 11:20:35 +0200<br> From: "Lorenzo Paulatto" <<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>><br> Subject: Re: [Pw_forum] Relax calculation in quantum espresso with 56<br>
atoms had not been converged<br> To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <op.uywj8ljra8x26q@paulax><br> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes<br>
<br> In data 19 agosto 2009 alle ore 11:13:28, Shaptrishi Sharma<br> <<a href="mailto:sh.shapt@gmail.com">sh.shapt@gmail.com</a>> ha scritto:<br> > even a CRASH file. So any body can suggest me what the possible reason?<br>
<br> Dear Shaptrishi,<br> you need to provide more detail if you want a meaningful answer. At least<br> the last 500 lines of job's output.<br> <br> best regards<br> <br> <br> <br> --<br> Lorenzo Paulatto<br> SISSA & DEMOCRITOS (Trieste)<br>
phone: +39 040 3787 511<br> skype: paulatz<br> www: <a href="http://people.sissa.it/~paulatto/">http://people.sissa.it/~paulatto/</a><br> <br> *** save italian brains ***<br> <a href="http://saveitalianbrains.wordpress.com/">http://saveitalianbrains.wordpress.com/</a><br>
<br> <br> ------------------------------<br> <br> Message: 7<br> Date: Wed, 19 Aug 2009 11:35:55 +0200<br> From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br> Subject: Re: [Pw_forum] point charge<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <<a href="mailto:200908191135.55936.giannozz@democritos.it">200908191135.55936.giannozz@democritos.it</a>><br> Content-Type: text/plain; charset="iso-8859-1"<br>
<br> On Wednesday 19 August 2009 10:39, ali kazempour wrote:<br> <br> > I want to know if? espresso? can do charged vacancy calculation or not?<br> <br> it can<br> <br> > how we can put the charge on the right position of the vacancy<br>
<br> we cannot. The additional charge will go where it will like to go.<br> <br> Paolo<br> --<br> Paolo Giannozzi, Democritos and Udine University<br> <br> <br> ------------------------------<br> <br> Message: 8<br> Date: Wed, 19 Aug 2009 11:37:32 +0200<br>
From: Stefano Fabris <<a href="mailto:fabris@democritos.it">fabris@democritos.it</a>><br> Subject: Re: [Pw_forum] point charge<br> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:B302FB75-C8C0-45EF-8B88-966F9C05FA9B@democritos.it">B302FB75-C8C0-45EF-8B88-966F9C05FA9B@democritos.it</a>><br> Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes<br> <br>
<br> Dear Ali,<br> <br> you have to give a deeper thought on your concept of "putting the<br> charge in the right position". In standard calculations this is a<br> result not an input. As a specific example in the defects you mention,<br>
think at ionic systems where the charge localization around a given<br> defect is mainly (but not only) controlled by the Madelung potential.<br> Note that in these systems a charged defect does not necessarily imply<br>
a charged supercell. But you are right, there are cases in which<br> different charges can be associated to a given defect (think for<br> example at F centers that can exists in several charge states), and<br> here you do need charged supercells. QE can deals with these cases by<br>
specifying the number of electrons in the system, and adding a<br> compensating uniform background. Note that in these cases,<br> thermodynamic arguments allow for predicting which is the most stable<br> defect in given environment conditions. There are several studies<br>
about this issues (including the screening), the first ones I found in<br> my records are these for ionic systems PRB 68, 085110 (2003) and PRB<br> 59, 797 (1999); and this one for semiconductors: PRL 67, 2339 (1991).<br>
These, and the references in within, should give you enough concepts<br> (and keywords) to performs more focused literature research.<br> <br> Yours sincerely,<br> Stefano<br> On 19 Aug 2009, at 10:39, ali kazempour wrote:<br>
<br> > Hi<br> > I want to know if espresso can do charged vacancy calculation or<br> > not? I know about isolated atoms but I am not sure about big bulk<br> > supercell?<br> > If it can, how we can put the charge on the right position of the<br>
> vacancy(which constraint should we introduced)?<br> > another question, Could anyone introduced me some reference about<br> > screening effect around the point defect?<br> > thanks a lot<br> ><br> > Ali Kazempour<br>
> Physics department, Isfahan University of Technology<br> > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br> > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<br> ><br> > _______________________________________________<br>
> Pw_forum mailing list<br> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br> ---<br> Stefano Fabris<br> Theory@Elettra Group<br> CNR-INFM DEMOCRITOS National Simulation Center<br> c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE<br> website: <a href="http://www.democritos.it/the-group">www.democritos.it/the-group</a><br>
email: <a href="mailto:fabris@democritos.it">fabris@democritos.it</a> tel: +39 040 375-8735 fax: -8776<br> ---<br> <br> <br> <br> <br> <br> <br> <br> <br> <br> <br> <br> <br> <br> <br> ------------------------------<br>
<br> Message: 9<br> Date: Wed, 19 Aug 2009 17:29:04 +0800<br> From: Michael Sullivan <<a href="mailto:Michael@ihpc.a-star.edu.sg">Michael@ihpc.a-star.edu.sg</a>><br> Subject: Re: [Pw_forum] Relax calculation in quantum espresso with 56<br>
atoms had not been converged<br> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID:<br> <EA1C6ED4FAC4B144B5AB82AC0041E8B91FE38C13F6@shared-svc-exch.shared-svc.local><br>
<br> Content-Type: text/plain; charset="us-ascii"<br> <br> My two guesses are:<br> <br> (1) Ran out of time in the queue.<br> (2) Only allowed 40 optimization steps.<br> <br> That said, we need more information. Usually something will show up in the error file that will give us a hint.<br>
<br> Mike<br> <a href="mailto:michael@ihpc.a-star.edu.sg">michael@ihpc.a-star.edu.sg</a><br> <a href="http://www.sullivan.sg/">http://www.sullivan.sg/</a><br> <br> From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>] On Behalf Of Shaptrishi Sharma<br>
Sent: Wednesday, August 19, 2009 5:13 PM<br> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br> Subject: [Pw_forum] Relax calculation in quantum espresso with 56 atoms had not been converged<br> <br> Hi ,<br>
<br>
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?<br> <br> Thanks<br> SS<br> <br> 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.<br> <br> <br> ------------------------------<br> <br> Message: 10<br> Date: Wed, 19 Aug 2009 15:15:55 +0200<br> From: Raji Abdulrafiu <<a href="mailto:tunderaji@gmail.com">tunderaji@gmail.com</a>><br>
Subject: [Pw_forum] insufficient virtual memory<br> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br> Message-ID:<br> <<a href="mailto:306556ed0908190615v460ee058ja0c27a2605e1a833@mail.gmail.com">306556ed0908190615v460ee058ja0c27a2605e1a833@mail.gmail.com</a>><br>
Content-Type: text/plain; charset=ISO-8859-1<br> <br> Dear all,<br> <br> I am doing PDOS calculation for system ( 776 electrons ) using the<br> 'projwfc.x'. After some time, the error message below was written in<br>
my output error file.<br> .....<br> forrtl: severe (41): insufficient virtual memory<br>
Image PC Routine Line<br> Source<br>
projwfc.x 0000000000BF9C3A Unknown
Unknown Unknown<br>
projwfc.x 0000000000BF8E3A Unknown
Unknown Unknown<br>
projwfc.x 0000000000BAD71A Unknown
Unknown Unknown<br> <br> I read through the responses to similar problem from the pwscf forum.<br> Following the recommended steps (by Profs. Eyvaz and Giannozzi), I<br> reduced the 'ecutwfc' and 'ecutrho' from 35Ry & 450 to 30Ry and<br>
350, respectively. The 'nbnd' was also reduced from 700 to 500. I set<br> 'diagonalization = david', to save the CPU time. Also "startingwfc"=<br> ''atomic' (default). Despite all these steps, the error persists, and<br>
I am just not sure of what to do again. I need help please!. I am<br> using ver.4.0 of QE, and the calculation is being done using the<br> CINECA parallel computers.<br> <br> <br> Thank you<br> <br> Raji Abdulrafiu Tunde,<br>
Solid state and Material Physics Group,<br> Department of Physics,<br> University of Cape Town,<br> Private Bag X3,<br> Rondebosch 7701,<br> Cape Town. South Africa.<br> Cell: +27722668228<br> Fax: +27216503342<br> <br>
<br> ------------------------------<br> <br> _______________________________________________<br> Pw_forum mailing list<br> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br> <br> End of Pw_forum Digest, Vol 26, Issue 52<br> ****************************************<br> </blockquote></div><br>