[Pw_forum] problems with vc-relax

2011-09-08 Thread Xijun Wang
Hi, You are right. Tests should be done. I was suggesting "start" from gamma k-points to make a quick relaxation. After this, relaxation with larger k-points could be followed if necessary. Regards, Xijun On Thu, Sep 8, 2011 at 7:35 PM, WF wrote: > Is it good enough to relax an arbitrary system

[Pw_forum] Pseudopotential for Terbium in upf file

2011-09-08 Thread Chengyang Li
Thank you ,I will revise the input file and try it again. Chengyang Li Department of Physics Western Michigan University - Original Message - > From: "Emine Kucukbenli" > To: "pw forum" > Sent: Thursday, September 8, 2011 3:06:14 PM > Subject: Re: [Pw_forum] Pseudopotential for Terbium

[Pw_forum] Pseudopotential for Terbium in upf file

2011-09-08 Thread Emine Kucukbenli
Chengyang Li, Xe already has 5s orbital occupied. emine kucukbenli, phd student, sissa , italy Quoting Chengyang Li : > I have written an input file and wanted to execute with ld1.x, but I > always meet an error ,it said " wavefunction 5S found too many > times". &input title='Tb' zed=65.

[Pw_forum] problems with vc-relax

2011-09-08 Thread Elie Moujaes
; > >> > / > >> > > >> > > >> > > >> > CELL_PARAMETERS (alat) > >> > > >> > 24.064488464 0.000772242 0.0 > >> > > >> >0.0 6.503051170 0.0 > >> > > >> >0.0 0.0 8.470514812 > >> > > >> > > >> > > >> > > >> > > >> > ATOMIC_SPECIES > >> > > >> > C 12.0107 C.blyp-mt.UPF > >> > > >> > > >> > > >> > ATOMIC_POSITIONS (angstrom) > >> > > >> > C -11.330758616 -3.527803203 0.0 > >> > > >> > C -10.659793092 -1.160339161 0.0 > >> > > >> > C -12.039843315 -7.112619698 0.0 > >> > > >> > C -12.041158182 -5.732701936 0.0 > >> > > >> > C -10.941089654 -4.881442842 0.0 > >> > > >> > .. > >> > > >> > > >> > > >> > Please can anyone advice me on this? Shall I start with the new > >> > configuration and start relaxing again? > >> > > >> > > >> > > >> > Regards > >> > > >> > > >> > > >> > Elie Moujaes > >> > > >> > University of Nott > >> > > >> > University Park > >> > > >> > NGT 3RD > >> > > >> > > >> > > >> > ___ > >> > Pw_forum mailing list > >> > Pw_forum at pwscf.org > >> > http://www.democritos.it/mailman/listinfo/pw_forum > >> > > >> > > >> > >> > >> > >> -- > >> Dept. of Chem and Biochem, Concordia University > >> 7141 Sherbrooke Ouest, Montreal, QC, Canada (H4B 1R6) > >> Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23 > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > -- > Dept. of Chem and Biochem, Concordia University > 7141 Sherbrooke Ouest, Montreal, QC, Canada (H4B 1R6) > Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23 > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/ba755de6/attachment-0001.htm

[Pw_forum] Is it necessary to clear outdir / wfcdir before calculation?

2011-09-08 Thread WF
Thanks for your advices, I will remove the output if it is not necessary. I am sorry that I don't notice that the title contains a newline mark of which only the first line is copied in my message sent, so it doesn't work properly, i.e. no previous message or affiliation. Best regards, Wu F --

[Pw_forum] problems with vc-relax

2011-09-08 Thread Elie Moujaes
16 -3.527803203 0.0 > > > > C -10.659793092 -1.160339161 0.0 > > > > C -12.039843315 -7.112619698 0.0 > > > > C -12.041158182 -5.732701936 0.0 > > > > C -10.941089654 -4.881442842 0.0 > > > > .. > > > > > > > > Please can anyone advice me on this? Shall I start with the new > > configuration and start relaxing again? > > > > > > > > Regards > > > > > > > > Elie Moujaes > > > > University of Nott > > > > University Park > > > > NGT 3RD > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > -- > Dept. of Chem and Biochem, Concordia University > 7141 Sherbrooke Ouest, Montreal, QC, Canada (H4B 1R6) > Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23 > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/48c181bd/attachment-0001.htm

[Pw_forum] Is it necessary to clear outdir / wfcdir

2011-09-08 Thread WF
In my calculation restart_mode="from_scratch" is always used. But I find if a calculation ends with error, it will give different errors depends on the whether the outdir is empty or not. So I wonder whether it affect the calculation results.

[Pw_forum] Pseudopotential for Terbium in upf file

2011-09-08 Thread Chengyang Li
> >Pw_forum mailing list > >Pw_forum at pwscf.org > >http://www.democritos.it/mailman/listinfo/pw_forum > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/7738128b/attachment.htm

[Pw_forum] Fwd: QHA calculated error !

2011-09-08 Thread lucking-pine
on_dos.x http://www.democritos.it/pipermail/pw_forum/attachments/20110908/34cd8b6c/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: ZnO.rar Type: application/rar Size: 102955 bytes Desc: not available Url : http://www.democritos.it/piper

[Pw_forum] Is it necessary to clear outdir / wfcdir before calculation?

2011-09-08 Thread GAO Zhe
mistry and Molecular Engineering Peking University -- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/22bea0be/attachment.htm

[Pw_forum] Is it necessary to clear outdir / wfcdir before calculation?

2011-09-08 Thread WF
forum/attachments/20110908/e9fad8f3/attachment.htm

[Pw_forum] All electron calculation

2011-09-08 Thread Jan Felix Binder
mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/8312b43d/attachment.htm

[Pw_forum] problems with vc-relax

2011-09-08 Thread Xijun Wang
On Thu, Sep 8, 2011 at 10:26 AM, Elie Moujaes wrote: > Hello Xijun, Hello Elie, > I did not send the e-mail twice intentionally. There was a problem with my > e-mail and it kept giving me an error about problems with Windows hotmai > hence why it was sent twice without me knowing except now when

[Pw_forum] (no subject)

2011-09-08 Thread mike at.
ational material science group Chepkoilel university college. Department of Physics -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/6690c0da/attachment.htm

[Pw_forum] Pseudopotential for Terbium in upf file

2011-09-08 Thread GAO Zhe
Li > >Department of Physics >Western Michigan Univerisity > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/2436fc85/attachment.htm

[Pw_forum] All electron calculation

2011-09-08 Thread GAO Zhe
all electron calculation? Thank you very much, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/cb0ef0d9/attachment-0001.htm

[Pw_forum] Is it necessary to clear outdir / wfcdir

2011-09-08 Thread Gabriele Sclauzero
rum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/ac777274/attachment.htm

[Pw_forum] Is it necessary to clear outdir / wfcdir before calculation?

2011-09-08 Thread Paolo Giannozzi
On Sep 8, 2011, at 7:41 , WF wrote: > I only need scf energy, so stdout is enough > use option disk_io='none': nothing will be writen to disk P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432

[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')

2011-09-08 Thread Gregor Mali
Dear Emine and Davide, Thank you for your informative answers. Gregor > -Original Message- > From: pw_forum-bounces at pwscf.org > [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Emine Kucukbenli > Sent: 7. september 2011 14:09 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum]

[Pw_forum] (no subject)

2011-09-08 Thread Padmaja Patnaik
: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/c638458b/attachment.htm