[Pw_forum] Davidson diagonalization with overlap

://www.democritos.it/pipermail/pw_forum/2003-June/000374.html. I can not fully understand it, so it appears to me that there in a problem in my calculation. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/c1c21fea

[Pw_forum] Query on "e-ph coupling"

Never mind, i figured that out myself. Thanks Ajit

[Pw_forum] What kind of calculation needs wavefunction files created by pw.x ?

> Actually, wavefunctions are not needed for DOS calculations, but they are for projected-DOS ones. For calculations with bands.x, you will need wavefunctions only in conjunction with the lsym=.TRUE. option. Other standard calculations that require wavefunctions are, for instance, LDOS (and STM

[Pw_forum] problem about pp.x: namelist plot not found or invalid

x0(2) = 0.0, >> x0(3) = 0.0, >> nx = 45 , >> ny = 45 , >> / >> >> >> >> -- >> GAO Zhe >> CMC Lab, MSE, SNU, Seoul, S.Korea >> >> >> >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > >-- >Guido Fratesi > >Dipartimento di Scienza dei Materiali >Universita` degli Studi di Milano-Bicocca >via Cozzi 53, 20125 Milano, Italy >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/d2b65c9c/attachment.htm

[Pw_forum] problem about pp.x: namelist plot not found or invalid

5 , >> / >> >> >> >> -- >> GAO Zhe >> CMC Lab, MSE, SNU, Seoul, S.Korea >> >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > >-- >Guido Fratesi > >Dipartimento di Scienza dei Materiali >Universita` degli Studi di Milano-Bicocca >via Cozzi 53, 20125 Milano, Italy >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/69f67b40/attachment-0001.htm

[Pw_forum] problem about pp.x: namelist plot not found or invalid

l, S.Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/5769bf63/attachment.htm

[Pw_forum] problem about pp.x: namelist plot not found or invalid

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[Pw_forum] vc-relax in QE 4.3.2

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[Pw_forum] Davidson diagonalization with overlap

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[Pw_forum] Phonon life time calculation

this interaction is included in Quantum espresso code ,or we need to modify the code according to our problem. -- * With Regards Tribhuwan Pandey * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/6e0a2eb5

[Pw_forum] problem about pp.x: namelist plot not found or invalid

No, the order within the namelist is not important, but you solved the problem by correctly typing the variable names. GF Il 11/15/2011 12:47 PM, GAO Zhe ha scritto: > Oh, I am sorry to bother~ I have found the problem. > This problem occurred when filepp(i) have not been written together, i.e.:

[Pw_forum] problem about pp.x: namelist plot not found or invalid

Dear Gao Zhe, "filpp" should be "filepp", at least. Guido Il 11/15/2011 12:29 PM, GAO Zhe ha scritto: > Dear QE developer and users: > Hi > I am using pp.x to generate the charge density file on certain surface. > The work for namelist, , worked very well. > However, when I wanna summary the

[Pw_forum] Davidson diagonalization with overlap

Dear Cao Why do you think that this is a problem? "Davidson" is the standard diagonalization algorithm of electronic degrees of freedom... I suggest accurate reading of the QE manual... HTH Giuseppe On Tuesday 15 November 2011 09:14:45 Cao TF wrote: > Dear QE users > I am relaxing the

[Pw_forum] What kind of calculation needs wavefunction files created by pw.x ?

1015 Lausanne > > > > > > > > ___ > 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/2015/931064a9/attachment.htm

[Pw_forum] What kind of calculation needs wavefunction files created by pw.x ?

_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/2015/75cbd5d0/attachment-0001.htm

[Pw_forum] Query on "e-ph coupling"

From the tutorials, i have seen that "g" is needed for the calculation of " gamma". I just want to know whether the term "g" is internally being calculated or not. So do i just have to make changes to the code to print it or write code separately? Thanks Ajit