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
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
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.
;
> >> > /
> >> >
> >> >
> >> >
> >> > 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
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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
--
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
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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 mailing list
> >Pw_forum at pwscf.org
> >http://www.democritos.it/mailman/listinfo/pw_forum
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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mistry and Molecular Engineering
Peking University
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mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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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
ational material science group
Chepkoilel university college.
Department of Physics
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Li
>
>Department of Physics
>Western Michigan Univerisity
>
>___
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
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all
electron calculation?
Thank you very much,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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rum
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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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
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]
:
http://www.democritos.it/pipermail/pw_forum/attachments/20110908/c638458b/attachment.htm
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