[Pw_forum] problems with q2r.x executable
On Feb 4, 2011, at 14:38 , Elie Moujaes wrote: > the first three which should be .51, .52 and .53 files > are all produced with the same name a2Fq2r and they > appear as WORD files whilst the others are ok. you need to go into the code where it opens those files and see what happens. There is no way anybody else can find an explanation for such an unlikely event without looking more closely. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] temph and fnoseh in cp.x
Dear forum, Is it necessary to control temph in cp.x. At first, I did not control temph, and ignored fnoseh, I can keep the phonon temperature at target value very well. But later, I try to set fnoseh to control temph, it breaks during elevating phonon temperature. So, is anyone can give me some guide about temph and fnoseh? Is any good reference paper? Thanks very much. WANG Riping 2010.2.4 -- ** WANG Riping Ph.D student, Institute for Study of the Earth's Interior,Okayama University, 827 Yamada, Misasa, Tottori-ken 682-0193, Japan Tel: +81-858-43-3739(Office), 1215(Inst) E-mail: wang.riping.81 at gmail.com ** -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110204/e717fa40/attachment-0001.htm
[Pw_forum] problems with q2r.x executable
When I execute ph.x , amongst the other files I get (.dyn0, .dyn1,..), I get
those a2Fq2r files. it is strange that the first three which should be .51, .52
and .53 files are all produced with the same name a2Fq2r and they appear as
WORD files whilst the others are ok. I have also tried deleting everything from
the .tmp folder but in vain. ph.x still produces the same strain of files so
that when i execute q2r.x, the code complains that a2Fq2r.51 is missing!
Regards
Elie
> From: giannozz at democritos.it
> Date: Fri, 4 Feb 2011 08:55:57 +0100
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] problems with q2r.x executable
>
>
> On Feb 4, 2011, at 1:38 , Elie Moujaes wrote:
>
> > The problem is the {a2Fq2r.51, a2Fq2r.52, a2Fq2r.53} are all appearing
> > as a2Fq2r
>
> what do you mean? I have never heard that file X "appears" as Y
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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> Pw_forum mailing list
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[Pw_forum] temph and fnoseh in cp.x
On Feb 4, 2011, at 8:03 , Riping WANG wrote: > Is it necessary to control temph in cp.x. necessary, no. It might be useful under some circumstances. > Not sure which ones, though: "temph" is the temperature for the fictitious degrees of freedom controlling the variable-cell dynamics, not to be confused with the "true" temperature (tempw). P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] problems with q2r.x executable
On Feb 4, 2011, at 1:38 , Elie Moujaes wrote:
> The problem is the {a2Fq2r.51, a2Fq2r.52, a2Fq2r.53} are all appearing
> as a2Fq2r
what do you mean? I have never heard that file X "appears" as Y
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Error in runing example
On Feb 4, 2011, at 6:28 , Padmaja Patnaik wrote: > running the phonon calculation at Gamma for Si/run_example: > line 138: 17980 Segmentation fault $PH_COMMAND < si.phG.in > > si.phG.out as explained no less than 1001 times: - you should look INSIDE the output files (si.phG.out in results/, in this case) to see what has happened - this kind of mysterious errors in the provided examples almost invariably means that the code was miscompiled P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Error in runing example
Hi I am using QE 4.2.1. while running example02 I obtained the following error message. running the scf calculation for Si... done ? running the phonon calculation at Gamma for Si/run_example: line 138: 17980 Segmentation fault? $PH_COMMAND < si.phG.in > si.phG.out ?done ? running the phonon calculation at X for Si/run_example: line 154: 17983 Segmentation fault? $PH_COMMAND < si.phX.in > si.phX.out Error condition encountered during test: exit status = 139 Aborting while the same example runs successfully in a previous version on the same machine. Please advise. Thanking in advance Regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110204/6b883aaa/attachment.htm
[Pw_forum] problems with q2r.x executable
Dear all,
I am having problems with the ph.x command in the calculation of the
electron-phonon coefficients for graphene. Some of the files produced are of
the type a2Fq2r. In my case there are 10 of these a2Fq2r.51, a2Fq2r.52,
a2Fq2r.53, a2Fq2r.54, a2Fq2r.55, a2Fq2r.56, a2Fq2r.57, a2Fq2r.58, a2Fq2r.59,
a2Fq2r.60. The problem is the {a2Fq2r.51, a2Fq2r.52, a2Fq2r.53} are all
appearing as a2Fq2r so that when the q2r.x executable is applied, it complains
that the files .51, .52 and ,53 are missing. Can anyone point out what the
problem might be?
Thanks
Elie Moujaes
University of Nottingham
NG72RD
UK
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