[Pw_forum] Restarting nscf calculations

On Dec 8, 2010, at 17:08 , Eduardo Ariel Menendez Proupin wrote: > Hence, I wonder if this behaviour is a bug or if this is the > intended procedure. none of the above. The imagination of QE users vastly exceeds the resources of QE developers. When I implemented the disk_io='none' option, I

[Pw_forum] nstep not honored in vc-md

On Dec 08 14:36 +0100, Paolo Giannozzi wrote: > did you use "Reply" to a previous message and edited > the subject? No, that's why I wondered. As far as I can see, there are no In-Reply-To, References (or some such) headers in the message. best, Steve -- Steve Schmerler Institut f?r Theoretisch

[Pw_forum] speed becomes very slow after some electronic or ionic relaxation cycles

ish Pandey Y6927262,5th Year dual degree student, Department of Chemical Engineering, IIT KANPUR, UP, INDIA - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachment

[Pw_forum] nstep not honored in vc-md

On Dec 8, 2010, at 14:31 , Steve Schmerler wrote: > PS: My first message seems to have been wrongly > threaded (as an answer) in the mailing list archive. did you use "Reply" to a previous message and edited the subject? P. --- Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine via delle S

[Pw_forum] nstep not honored in vc-md

On Dec 08 14:07 +0100, Paolo Giannozzi wrote: > > On Dec 7, 2010, at 18:13 , Steve Schmerler wrote: > > > I'm trying some basic variable cell MD (pw.x, vc-md) and I found that > > the code does not stop after 'nstep' steps with cell_dynamics='w' or > > 'pr', while it does so with normal 'md' and

[Pw_forum] nstep not honored in vc-md

On Dec 7, 2010, at 18:13 , Steve Schmerler wrote: > I'm trying some basic variable cell MD (pw.x, vc-md) and I found that > the code does not stop after 'nstep' steps with cell_dynamics='w' or > 'pr', while it does so with normal 'md' and 'vc-relax' > (cell_dynamics='damp-w'). this is an old pro

[Pw_forum] hi,effect of temperature

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[Pw_forum] GIPAW and updates?

Dear Gregor, The module is ready for production runs (there is still a lot of room for improvement though) but I believe it will be ready for release once we collate and organize a manual and perhaps a tutorial. It works well with PAW and US pseudopotentials..and involves an easy way around

[Pw_forum] Restarting nscf calculations

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[Pw_forum] GIPAW and updates?

Dear QE/GIPAW developers, during the CECAM Tutorial 'Computational spectroscopy using Quantum Espresso and related codes' in July 2010 in Trieste it was mentioned that the GIPAW module of QE will be updated/rewritten. I wonder if a new version of this modul is perhaps already available? I am par

[Pw_forum] band_structure_alloys

n : > http://www.sakarya.edu.tr/ > ___ > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listi

[Pw_forum] Total energy convergence

Dear All I am interested in phonon calculation. I want to know for phonon calculation what is the order of total energy convergence and k mesh size should be taken in scf calculation? Should I take larger value than the band calculation parameters. M K Gupta

[Pw_forum] band_structure_alloys

Hello all, I want to calculate band structure of Gax(In1-x)As, (x =0.25, 0.50, 0.75) for x =0.25 I have done it, but the others the program don t work, and it give us following result; c_bands:2 eigenvalues not converged from cdiaghg : error#

[Pw_forum] iotk error - again

On Dec 7, 2010, at 8:33 , W2AGZ wrote: > ?replace q_real by q_real_space.? Is this the fix? > no. This is the fix for a very specific case, and the only one I remember in which an error was issued by iotk for a good reason (i.e. a variable was written with one name and read with another). All o

[Pw_forum] band_structure_alloys

____ > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? 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/20101208/f9a342cc/attachment.htm

[Pw_forum] speed becomes very slow after some electronic or ionic relaxation cycles

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[Pw_forum] QE and mpich2, Linux

On Dec 8, 2010, at 8:15 , ac.rain at inbox.com wrote: > $ mpiexec -f ~/mpiMachinefile.txt -n 10 -wdir /usr/local/ > espresso-4.2.1/tests ./check-pw.x.j the correct way to start the tests in parallel is to edit PARA_PREFIX and PARA_POSTFIX in the "check-pw.x.j" script P. --- Paolo Giannozzi,

[Pw_forum] iotk error - again

Thanks, Paolo. I'll look into it ths week. -Paul -Original Message- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Paolo Giannozzi Sent: Wednesday, December 08, 2010 1:49 AM To: PWSCF Forum Subject: Re: [Pw_forum] iotk error - again On Dec 7, 2010,

[Pw_forum] Total energy convergence

Hi, - Original Message From: mayank gupta > I am interested in phonon calculation. I want to know for phonon > calculation what is the order of total energy convergence and k mesh > size should be taken in scf calculation? Should I take larger value > than the band calculation par

[Pw_forum] band_structure_alloys

ular i?in : > http://www.sakarya.edu.tr/ >___ >_ > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.