[Pw_forum] Problem with ph.x code after a vc-relax scf run

ted. Best, Cameron Foss -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140717/17524447/attachment.html

[Pw_forum] Error while ESM calculation

On Tue, 2013-11-12 at 16:26 +0700, Olga Sedelnikova wrote: > I checked the example about the ESM_calculation of H2O. It is an > example of the QE program (ESM_example) [...] I tried to run the > scf calculation for H2O with esm pb1 (vacuum-slab-vacuum. file > H2O.bc1.in). I was suprised but

[Pw_forum] K PAW pseudopontential

Dear Users, does anybody has generated a PAW PBE pseudopotential for potassium that would be willing to share? Thanks! Dario Rocca Universit? de Lorraine -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140717

[Pw_forum] Possible issue with cp.x, ESSL FFT, and ultrasoft pseudopotentials on Blue Gene/Q

Hi all, While using Quantum ESPRESSO 5.1 compiled with the ESSL libraries on an IBM Blue Gene/Q supercomputer, I've encountered a strange error when using ultrasoft pseudopotentials with cp.x. While the calculation is setting up, an error in the ESSL FFT routine is thrown: > Wave

[Pw_forum] matdyn.modes

://pwscf.org/pipermail/pw_forum/attachments/20140717/67dfbf8a/attachment.html

[Pw_forum] K PAW pseudopontential

et_Topsakal -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140717/af547169/attachment.html

[Pw_forum] XSpectra - tail of the spectrum falling relatively quickly

Dear Yevgen, I would like to contribute my little experience with XSpectra to answer your question about the difference between computed and experimental spectra at high energies. In fact it is a problem we have encountered in all the cases we have studied with a student of mine (Emiliano

[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..

t pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140717/51cfd5e9/attachment.html

[Pw_forum] Finding bond order inside the crystal

On Mon, 2014-07-14 at 21:16 +0530, Saied Md Pratik wrote: > I am interested to find the bond order (Mayer or Wiberg type) in a > molecule inside a crystal structure. Is it possible to do using > Quantum espresso? it is possible, it may not be straightforward. See here:

[Pw_forum] Fwd: problem with running ./run_all_examples in PHonon/examples folder

est: exit status = 139 > Aborting > > > -- > Best regards, > Anna > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140717/dd3db407/attachment.html