[Pw_forum] Bands.x writing empty .rap file
Dear QE community, I am doing calculations on a supercell (64 atoms) of CrN and the bands.x code writes an empty .rap file and therefore I cannot calculate the fatbands. If I use the same setup for a unit cell of only 8 atoms the file is written correctly. What do you think is wrong? Attached are the inputs. Thanks. crn.scf.in Description: crn.scf.in crn.bands.in Description: crn.bands.in crn.nscf.in Description: crn.nscf.in ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Problem with plotbands.x and orbital weights
Dear QE community, I am attempting to calculate band structures of CrN including the orbital weights. I am using a unit cell of 64 atoms. I performed SCF and NSCF calculation, as well as the bands.x and the projwfc.x. But when I run the plotbands.x, the code detects the .proj file and ask me for wavefunction numbers I want, however, the output does not include a third column with the orbital weights, it only prints 2 columns. I do not have this problem when I run the same system but with a 8 atom unit cell. Regards Tomas R Ohio University ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Estimate time for relaxing bigger unit cells?
Dear QE community, I am looking for a way to get a rough estimate of the time for a relaxation of a 64 atoms unit cell based on the time that takes a 8 atom unit cell of the same system. I am supposed to request for an allocation in the cluster and for my project will need to relax several unit cells of that size. I am aware of the formula in the documentation to estimate the SCF calculations but I though there might be tips for the relaxation. My initial try was to relax the 64 unit cell for a few hours and estimate it by comparing to the small one, but I am not sure how. Regards and Thank you!. Tomas R Ohio University ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
