[Pw_forum] xc functional, again..

On Apr 29, 2010, at 19:25 , marsamos at democritos.it wrote: >> and the only cases are the ones in this list 'dft_shortname' >> Is it correct ? no, these cases are allowed: ! dft is the exchange-correlation functional, described by ! any nonconflicting combination of the following

[Pw_forum] What's scattering geometry in Raman intensity?

> Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Hui Wang School of physics, Nankai University, Tianjin, China -- next part -- An HTML attachment was scrubbed... URL: http://

[Pw_forum] xc functional, again..

Dear Fefe, I think so. However it could be (maybe) not difficult to make a cocktail and introduce a new dft! bests Layla Quoting iori at theory.polytechnique.fr: > > Thanks Layla. > So, I should set input_dft with 'dft_shortname' kind, if I understand > correctly. > ex: input_dft='pw91' or

[Pw_forum] xc functional, again..

Thanks Layla. So, I should set input_dft with 'dft_shortname' kind, if I understand correctly. ex: input_dft='pw91' or 'pbesol' and the only cases are the ones in this list 'dft_shortname' Is it correct ? Thanks a lot, ff. > Dear Fefe, you can look at dft_shortname in file Modules/funct.f90.

[Pw_forum] xc functional, again..

Dear Fefe, you can look at dft_shortname in file Modules/funct.f90. bests Layla Quoting iori at theory.polytechnique.fr: > Hi all. > Maybe my question have already found an answer here ( that unfortuntely I > can't find at the moment), so: > > I know I can force pw to use some xc functional,

[Pw_forum] xc functional, again..

Hi all. Maybe my question have already found an answer here ( that unfortuntely I can't find at the moment), so: I know I can force pw to use some xc functional, with input_dft="somefunctional". In the Modules/functionals.f90 source files I have the list. But, which is exactly the set of flag I

[Pw_forum] What's scattering geometry in Raman intensity?

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[Pw_forum] x-ray spectra with "Fermi-Dirac" electronic smearing

Dear Matteo, Thanks for your detailed answers. Yes, i want to consider the electronic contribution to the K-edge XAS when temperature is high, .ie., above 1 eV. This can be reached by adding the Fermi functions for the electronic distribution, i think. However, people are doing on this

[Pw_forum] PAW pseudopotential

On Thu, 29 Apr 2010 13:25:25 +0200, wrote: > Thanks for the input file.I am testing and will inform you .Is it > possible to make and use norm-conserving PAW pseudopotential? I ask this > since I need NCPP to do GW calculation. You can impose norm-conservation on a PAW dataset (not

[Pw_forum] PAW pseudopotential

Dear Lorenzo Thanks for the input file.I am testing and will inform you .Is it possible to make and use norm-conserving PAW pseudopotential? I ask this since I need NCPP to do GW calculation. Thanks Ali Kazempour Physics Department, Isfahn University of Technology - Original Message -

[Pw_forum] What's scattering geometry in Raman intensity?

xirainbow wrote: > Can you tell me the scattering geometry in dynmat.f90 ? had you looked inside the code, you should have noticed this line: ! alpha, beta2: see PRB 54, 7830 (1996) and refs quoted therein P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] the potential of core electron

Dear Jianchun You cannot get the core levels in pseudopotential calculations. At least, you cannot get such levels in a straightforward way. And you don't need! If your host matrix is not close packed, try to use the 1s level of a He atom to align the potential. The results can be often quite

[Pw_forum] About the mean square displacement in CP output

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[Pw_forum] parallel version error in quad core Xeon

TAE BUM LEE wrote: > Does anybody know the reason of following error? > rank 3 in job 37 Lynx_60167 caused collective abort of all ranks > exit status of rank 3: killed by signal 9 http://www.quantum-espresso.org/user_guide/node48.html or, updated version: \subsection{pw.x crashes in

[Pw_forum] What's scattering geometry in Raman intensity?

xirainbow wrote: > Can ultra-soft PP be used to calculate Raman intensity? no > I want to know the Raman scattering geometry in Raman intensity. > Who can tell me? the experimentalist that makes the measurement can tell you P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] A Question About Time

mohsen modaresi wrote: > When i run parallel (With MPICH) version with 4 core, > in output file i see this "total time until now 6.06 sec." it take > but if i use my watch29 sec to run. What is the problem? > another problem: > If i use MPICH with 1 core it takes only 17 sec (on my watch)

[Pw_forum] magnetization

On Thu, 29 Apr 2010 05:29:48 +0200, hanghui chen wrote: > why does 'tot_magnetization' have to be an integer? Dear Hanghui Chen, it is not an integers, but a real. + Variable: tot_magnetization Type:

[Pw_forum] Wyckoff sites

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[Pw_forum] x-ray spectra with "Fermi-Dirac" electronic smearing., (Huolin Xin)

>Dear developers, >Since when did quantum espresso start to offer XANEFS calculations? I >remember I sent an email on this forum half of a hear ago to ask >whether anyone is interested in developing an EELS calculation plugin. >I got no response. Dear Huolin Xin, I think it is roughly 1

[Pw_forum] Wyckoff sites

sites too. Deos anyone any idea how to solve this problem? Best regards,Bahareh Rahmani -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100429/197a923b/attachment.htm

[Pw_forum] magnetization

Dear QE developers, I have a very naive question: the variable 'tot_magnetization' is of the type INTEGER. If I understand correctly, nelup+neldw = total number of electrons nelup - neldw = total magnetization. Since both nelup and neldw are REAL type (could be fractional), why does