[Pw_forum] Whether alpha_mix influence the final results in phonon calculation?

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[Pw_forum] using pp.x to calculate psi^2

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[Pw_forum] Fermi energy reference point shift from 0 to -2

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[Pw_forum] problem with bands.x

; -- With Best Regards Dr. G. Krishna Chaitanya Assistant Professor School of Chemical Sciences SRTM University Nanded-431 606 India. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130405/17ec3563/attachment.html

[Pw_forum] compatibility between pseudopotential choice and input_dft token

Dear Cristian > Any combination is possible? Meaningful? In my experience QE is (moderately) designed to let every user try his/her own DFT-like cake... Focusing on long range correlation, van der Waals et similia, there is some "wrong" physics you can avoid. For instance > For example, can

[Pw_forum] fix ions during relaxation / compile as a library?

On Fri, Apr 5, 2013 at 1:09 PM, Denis Davydov wrote: > Dear Prof. Giannozzi, Dr. Paulatto > > thanks for your replies. > [...] > my intention is to understand if it can be (from MPI point of view) > sequentially combined with another parallel code (e.g. Lammps MD code). > That is why I

[Pw_forum] fix ions during relaxation / compile as a library?

Dear Prof. Giannozzi, Dr. Paulatto thanks for your replies. On 05.04.2013, at 12:00, pw_forum-request at pwscf.org wrote: > >> 2) is it possible to compile QE as a library (preferably C++) and >> then provide an MPI communicator to be used, something like: >> >>

[Pw_forum] compatibility between pseudopotential choice and input_dft token

Dear all, in these days I am doing some basic attempts using the implementation of van der Waals interactions within QE, taking for example carbon-based systems. My question is about the compatibility (both at the code level and even at the physical level, if the question is addressable in this

[Pw_forum] parallel execution

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[Pw_forum] problem with bands.x

On Fri, 2013-04-05 at 14:31 +0530, Krishna chaitanya wrote: > configure:3970: WARNING: parallel compiler mpif90 uses gfortran, but > serial compiler ifort was detected > configure:3972: WARNING: assuming F90=gfortran, discarding ifort so it's compiled with gfortran, not intel. Recently I have

[Pw_forum] problem with bands.x

t;> SRTM University >> Nanded-431 606 >> India. >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Thanks and Regards > Bramha Prasad Pandey > Indian School of Mines(ISM) > Dhanbad, INDIA. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- With Best Regards Dr. G. Krishna Chaitanya Assistant Professor School of Chemical Sciences SRTM University Nanded-431 606 India. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130405/c35af91c/attachment.html

[Pw_forum] problem with bands.x

On Thu, 2013-04-04 at 15:02 +0530, Krishna chaitanya wrote: > PWSCF version 5.0 compiled with intel fortran 12.1.6 version, > gfortran 4.7.2 compiled with two different compilers at the same time? Anyway: there is nothing wrong in the example, I cannot reproduce the behavior you describe P.

[Pw_forum] Mn PAW PP

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[Pw_forum] problems with pressure calculation

endez *"Lograremos el anhelado desarrollo cuando sea la ciudadan?a, y no los cient?ficos, la que pida m?s ciencia para Chile." J. Babul* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130405/6617e195/attachment.html

[Pw_forum] Fermi energy reference point shift from 0 to -2

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