[QE-users] Disable final scf cycle in vc-relax

Dear all, I often have scf-convergence problems at the final scf cycle of a vc-relax calculation. Is there an easy way to disable this step of the calculation (e.g. a hidden keyword) to save some computer time? Thank you and best regards, Malte Sachs -- Malte Sachs Anorganische Chemie, Fluo

Re: [QE-users] [PROVENANCE INTERNET] Issue with Fermi energies during a nscf calculation withSOC

Dear users, I found the origin of the problem. I am doing my calculation on a cluster that has a time limit of 20 hours, but my nscf calculations exceed this time. Since I have 49 K points, I have to use the restart option in the parameter restart_mode, to compute the last K points not computed

Re: [QE-users] Disable final scf cycle in vc-relax

There is no way to disable the last scf step from input. You may easily do that by modifying PW/src/move_ions.f90: change lines 153 and 160 to ions_status = 0 and the code will not execute the last step (neither the one with nonzero magnetization nor the one with the final cell). N

Re: [QE-users] Disable final scf cycle in vc-relax

My guess is that the cutoff is too short. If the volume has changed a lot after the relaxation, the initial number of planewaves no more fits that volume. I think the final scf cycle is meant to assess this, in order to check if the cutoff (and the planewaves number related to this volume) if st

Re: [QE-users] Disable final scf cycle in vc-relax

Dear all, thank you for your replies. The fix suggested by Paolo works fine for me. I am performing DFT+U calculations and the best way for me to converge them is to restart a partly converged scf calculation. However, the final scf run of the vc-relax calculation cannot be run in this way, thu

Re: [QE-users] Disable final scf cycle in vc-relax

Dear all, thank you for your replies. The fix suggested by Paolo works fine for me. I am performing DFT+U calculations and the best way for me to converge them is to restart a partly converged scf calculation. However, the final scf run of the vc-relax calculation cannot be run in this way, thu

[QE-users] bands.x and plotbands.x

Greetings to Quantum ESPRESSO professionals, I am interested in output of plotbands.x command in the case of lsym=.true. while bands.x is executed. It is told in some tutorials that `if symmetry analysis was performed in the previous step [bands.x], the output is written toseveral plottable f

[QE-users] Does anyone know how to calculate the DOS projected onto a spherical region from the center of an atom, and the DOS projected onto a Bader region?

I saw an interesting figure (Figure 2 of the file at the link below), which showed both the DOS mentioned in the question above. In fact, they did those calculations using the based-DFT VASP package. However, I was wondering if this would be possible using Quantum Espresso. Does anyone know how to