[Pw_forum] Xspectra

Vedo che nessuno ti si ? filato... In attesa della poppata (ma non ti ci abituare...:-)) ti segnalo che xspectra.x fa assorbimento di raggi X (XAS, o XANES, o NEXAFS), ma non diffrazione (XRD). Ciao G. Quoting Tommy : > Dear all QE user, > I'd like to calculate the XRD spectra of a zirconia

[Pw_forum] pwscf 5.1 IO open error

Dear Prof. Paolo Giannozzi, Thank you for the quick reply. The workaround of setting initial spin polarization works. It seems if we let the code self consistently to get the result that BCC-Cu is nonmagnetic with a non zero starting_magnetization at the very beginning, the final scf check

[Pw_forum] v5.0.2 phcg error (out of memory?)

Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140629/b52f53d0/attachment.html

[Pw_forum] pwscf 5.1 IO open error

It is actually a bug, during the check for the unlikely but not impossible case of a structural optimization where the magnetization is lost during the process, leading to a final nonmagnetic ground state, in a system whose final configuration is instead magnetic. Workaround: restart from the

[Pw_forum] Problem with vc-relax with pz pseudo potentials.

ersion 5.1 and 5.0.2. The results are all the same. Thank you in advance. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140629/49090800/attachment.html -- next part -- A non-text attachment

[Pw_forum] Problem about occupation number in elph calculation

On Thu, 2014-06-26 at 16:05 -0800, flying_lw at yeah.net wrote: > While you say the occupation numbers are not actually used, do you > mean that they have no effect to the integrated electron phonon > coupling coefficient? Or you mean the contribution from the k points > that show "NAN"

[Pw_forum] v5.0.2 phcg error (out of memory?)

On Thu, 2014-06-26 at 18:48 -0700, weeliat wrote: > > phcg.x:69448 terminated with signal 11 at PC=4bf379 SP=7fffa63067a0. > Backtrace: > /home-research/espresso/bin/phcg.x(gradrho_+0x3c9)[0x4bf379] > The scf calculation run well with no errors. I wonder if it is a PP > problem or out of

[Pw_forum] about kind of ibrav, cell parameters and thermo_pw.

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[Pw_forum] Problem with vc-relax with pz pseudo potentials.

On Sun, 2014-06-29 at 10:56 +0600, Khalid Ibne Masood Khalid wrote: > Not enough space allocated for radial FFT: try restarting with a > larger cell_factor." restart from the last coordinates and cell (they are reprinted in a format that can be directly used in input) > I would like to

[Pw_forum] about kind of ibrav, cell parameters and thermo_pw.

Hello, MAIN PROBLEM: I want to use thermo_pw code but it does not allow to use of ibrav=0. STORY: The conventional cell of crystalline interested is monoclinic type with Beta angle (ibrav=-12). In order to find primitive cell I used pymatgen code and then aconvasp-online. The final cell is