[Pw_forum] GIPAW: error in output

On 01/-10/-28163 08:59 PM, Carlo Nervi wrote: > The gipaw calculations proceed, apparently ends normally, > but the output contains several NotaNumber (NaN). Anuone > have an idea qhat's wrong or could please give some hints > how to solve the problem? > Thank you, >Carlo Problem found! Change

[Pw_forum] problem in scf run

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[Pw_forum] problem in scf run

s?e - Jean Piaget > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/0aedca3a/attachment-0001.htm

[Pw_forum] problem in scf run

ogique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/83ec0965/attachment.htm

[Pw_forum] mean square displacement amplitude for an atom

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[Pw_forum] Phonon eigenvector calculation

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[Pw_forum] V_loc |psi> in h_psi

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[Pw_forum] V_loc |psi> in h_psi

On Wed, 02 Nov 2011 23:49:33 +0100, Yun-Peng Wang wrote: > I think calculation of local > part V_local|psi> in k-space is more convenient if V_local can be > transformed into k-space. Why do you think it would be more convenient? best regards -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit?

[Pw_forum] fortran 90 for suse 11 linux

Dear Anis, I think you wrote to the wrong mailing list! This mailing list is dedicate to the Quantum-ESPRESSO code for electronic-structure calculations. Anyway, g95 and gfortran are free/open source; there also exist some free non-commercial version of the intel fortran compiler. best regard

[Pw_forum] problem in scf run

__ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA. -- next part ---

[Pw_forum] fortran compiler

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[Pw_forum] k-path for phonon

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[Pw_forum] k-path for phonon

chments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/a351ebd9/attachment.htm

[Pw_forum] V_loc |psi> in h_psi

Hi, I am looking at the pwscf code. When computing H|psi>, the kinetic part and nonlocal part are performed in k-space, however the local part V_local|psi> is performed in real space. I think calculation of local part V_local|psi> in k-space is more convenient if V_local can be transformed int

[Pw_forum] fortran compiler

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[Pw_forum] fortran 90 for suse 11 linux

Hi I am need to fortran compiler for suse 11 linux. thanks -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/2da5a43b/attachment.htm