[Pw_forum] Example-29, "NOTE : eigenvalues are not computed without ortho."

joaquin peralta wrote: > The eigenvalues are not calculated, but why? I know close to nothing on this specific subject, but, as a rule, in CP the eigenvalues are obtained as a byproduct of iterative orthonormalization (from diagonalization of the "Lambda" matrices, i.e. Lagrange multipliers enfor

[Pw_forum] Eu or Sm Pseudo Potential

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[Pw_forum] Cannot reproduce standard CO/Au(111) adsorption energy calculations

Dear QE experts, I am just starting to use pwscf for surface chemistry research. I've begun by attempting to reproduce the CO/Au(111) adsorption energy in de Gironcoli et al, PRB 77, 085414 (2008). My problem is that my PBE adsorption energy is an order of magnitude lower than any I've seen i

[Pw_forum] PW interfaced with DMFT code

s use. Do you know where i can post questions? thank you in advance. cheers, Gianluca Giovannetti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100625/ff0fc194/attachment.htm

[Pw_forum] Example-29, "NOTE : eigenvalues are not computed without ortho."

- http://zeth.ciencias.uchile.cl/~jperalta In a world without frontiers, who needs Gates and Win. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100625/cc69ddb4/attachment.htm

[Pw_forum] Pw_forum Digest, Vol 36, Issue 68

On 06/25/2010 02:01 AM, Q.J.Wang wrote: > Dear Prasenjit, > Thank you very much. With your help, the problem has been solved. But you have NOT yet solved the problem described here below (read carefully the last line quoted). Please make some effort to extirpate the vice of hitting reply to a Fo

[Pw_forum] ultrasoft Cs pseudopotential

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[Pw_forum] Pw_forum Digest, Vol 36, Issue 68

um >> > > > >-- > >Message: 8 >Date: Thu, 24 Jun 2010 16:01:35 +0200 >From: Prasenjit Ghosh >Subject: Re: [Pw_forum] matdyn.x >To: PWSCF Forum >Message-ID: > >Content-Type: text/plain; charset=UTF-8 > >it means that the file which the code is reading is not complete. > >Most probably in the input file you have mentioned fewer q-vectors >than nq (no. of q-vectors). > >Please check your input. > >With regards, >Prasenjit. > >2010/6/24 Q.J.Wang : >> Dear all >> ?? When I use matdyn.x in version 4.2? it turns up : >> 'At line 284 of file matdyn.f90 >> Fortran runtime error: End of file' >> So I want to know? how I can solve this problem? >> -- >> Best regards >> >> Q.J.Wang >> >> XiangTan University >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > >-- >PRASENJIT GHOSH, >POST-DOC, >ROOM NO: 265, MAIN BUILDING, >CM SECTION, ICTP, >STRADA COSTERIA 11, >TRIESTE, 34104, >ITALY >PHONE: +39 040 2240 369 (O) > +39 3807528672 (M) >URL: >http://portal.ictp.it/cmsp/members/postdoctoral-fellows/prasenjit-ghosh/prasenjit_ghosh > > >-- > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > >End of Pw_forum Digest, Vol 36, Issue 68 > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100625/a9812c48/attachment-0001.htm

[Pw_forum] lambda.x problem, espresso 4.2

Dear all, In fact, lambda.x is now obsolete, as I have included log_w calculations into matdyn.f90 which should be replaced soon. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping