[Pw_forum] Pw_forum Digest, Vol 26, Issue 52
Shaptrishi Sharma
sh.shapt at gmail.com
Wed Aug 19 15:54:44 CEST 2009
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:
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> 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
>
>
>
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> ------------------------------
>
> 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
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> ------------------------------
>
> 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/
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> ------------------------------
>
> 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
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> ------------------------------
>
> 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
>
>
> ------------------------------
>
> _______________________________________________
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>
> End of Pw_forum Digest, Vol 26, Issue 52
> ****************************************
>
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