[Pw_forum] Spin-orbit + electron-phonon?

Dear forum members, I?m sorry, if this has been asked before - I tried searching the forum, as well as looking at the beginning of ph.f90 file. Is performing electron-phonon coupling calculations in a system with spin-orbit coupling possible? Best, Mari Dr. Mari Ij?s Room 114,

[Pw_forum] convergence

Dear Tommasco, one thing that I find a bit weird is your k-point sampling - your unit cell is much longer in the z-direction than in x and y but still, you use a denser k sampling in the reciprocal space? I?d rather try, for instance 12x12x4 grid (unless you have a reason to expect a flat

[Pw_forum] Raman cross section for spin-polarized systems?

Dear all, at the present, the calculation of Raman cross-section is not available for spin-polarized systems. In the pwscf forum archives, I was only able to find discussions on the topic dating back to 2010. I wonder if there have been advances since then? Best wishes, Mari Ij?s PhD

[Pw_forum] Symmetry of eigenstates in cluster geometry/single k-point

Dear Prof. Giannozzi, thank you for your help, displacing the line was required but I was now able to get the classification. Best, Mari On Jan 17, 2013, at 1:45 PM, Paolo Giannozzi wrote: > On Thu, 2013-01-17 at 08:09 +, Ij?s Mari wrote: > >> I've used bands.x (lsym = .true.) to

[Pw_forum] Symmetry of eigenstates in cluster geometry/single k-point

Dear QE users, my apologies if this question has already been addressed, I wasn't able to find anything relevant in the archives. Namely, I'm calculating a clusterlike system, using obviously periodic boundary conditions and a single k-point (specified explicitly as a k-point grid instead

[Pw_forum] Segfault in ph.x (QE 4.3.2, 4.3.1)

Dear everyone, I'm trying to calculate the vibrational modes for diamond. I have compiled QE using gfortran and gcc, and pw.x runs just fine. When running ph.x, however, the execution stops with a segmentation fault (in my system, all information I get is: [1]+ Segmentation fault: 11