[Pw_forum] Charge Density calculation

Hi All, I am trying to plot charge density by using xcrysden. I am loading quantum espresso .xsf output files to the software, but only thing i am seeing is unit cell structure not the charge density. what can be the problem? Thanks, Gulcin

[Pw_forum] electron_phonon="interpolated" with trans=.false. fails

Thank you for reporting this. Actually the problem was there since espresso-4.2.0. I have now corrected the svn version. Andrea On Sun, 2012-06-17 at 17:52 +0200, Alaska Subedi wrote: > > The program > > crashes in the elphon subroutine while calling davcio_drho. > > It seems the problem is tha

[Pw_forum] Band gap of AlAs (zinc blende) ‏

Dear Ramzi First of all, this question has been posted half a million of times... ibrav= 2 ibrav= 1 You are changing the lattice symmetry, thus folding X into Gamma... You should be able to unfold the first Brillouin zone of the simple cubic supercell to find again the original AlAs band

[Pw_forum] Band gap of AlAs (zinc blende)‏

Alaya E-mail : ramzialaya at hotmail.fr Facult? des Sciences de Gab?s, Cit? Erriadh 6072 Gab?s- Tunisie Unit? de Recherche sur les H?t?ro-Epitaxies et Applications -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120619/05498063/attachment-0001.htm

[Pw_forum] (no subject)

Dear Mourad > How to obtain the total energy E(Zn) and E(O2) ? E(Zn) = total energy of a Zn(hcp) unit cell. You have to perform this calculation. E(O2) = an O2 molecule in an adequately large cubic supercell. You have to perform this calculation. Giuseppe On Tuesday 19 June 2012 14:10:42 d

[Pw_forum] Re : (no subject)

CNR - ISTITUTO DI STRUTTURA DELLA MATERIA? ? v. Salaria Km 29,300 - C.P. 10? ? ? ? ? ? ? ? ? I 00015 - Monterotondo Stazione (RM)? ? ? ? ? ? Tel + 39 06 90672836 - Fax +39 06 90672316? ? ? E-mail: -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120619/ce5fd87c/attachment.htm

[Pw_forum] Re : (no subject)

ria Km 29,300 - C.P. 10? ? ? ? ? ? ? ? ? I 00015 - Monterotondo Stazione (RM)? ? ? ? ? ? Tel + 39 06 90672836 - Fax +39 06 90672316? ? ? E-mail: -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120619/6001a050/attachment-0001.htm

[Pw_forum] (no subject)

Dear Mourad No special keywords, only a bit of physical chemistry... Let us suppose we are calculating The formation heat (aka formation enthalpy, DeltaH_f) of wurtzite ZnO. First of all, what is it the formation enthalpy? Suppose that we are not very rigorous, we may say "the energy gained to

[Pw_forum] Error in compiling Quantum-Espresso 5.0-Gpu

> 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. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Peter Dunne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120619/af299c81/attachment.htm

[Pw_forum] Problem with convergence parameters forc_conv_thr and etot_conv_thr

Dear Gabriel > to run an optimization of one crystal system using the keyword ?wc-relax?. I suppose you are performing a "vc-relax" calculation instead of a "wc-relax" one, which could be something more exotic... You are trying to optimize the lattice parameters of your crystal; some additio

[Pw_forum] (no subject)

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[Pw_forum] Problem with convergence parameters forc_conv_thr and etot_conv_thr

5252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120619/31699fe6/attachment.htm