[QE-users] convergence problem with non-colinear Fe impurity calculation

Dear all, Is there a trick to converge a calculation with spin-orbit and non-colinear magnetism? No matter what the ecutwfc/rho and k-points the "estimated scf accuracy" does not go below 1e-5 but hovers at the same magnitude whilst slightly changing the "absolute magnetization" (totl

Re: [QE-users] users Digest, Vol 136, Issue 3

Dear Jibiao , the input looks OK (3 types of atoms and 8 atoms in total) but your k-grid is very coarse. For graphene I usually use a grid of 33 33 1 0 0 0 or finer. To see if the individual atoms are accounted for you can project the bands onto the DOS (PDOS) using projwfc.x which will give

Re: [QE-users] Trouble reading Atomic Positions from CIF file

Dear Pietro Davide Delugas Thank you very much for your kind reply. I tried running the input file you sent me using xcrysden, but I get a weird error saying that the line = CR 3A 0.4 At line 328 of file pwi2xsf.f Fortran runtime error: Bad real number in item 1 of list input I have tried

Re: [QE-users] [EXT] Environ Bands Not Converging

Dear Professor Andreussi, Thank you so much for your detailed response! I changed continuum interface to using the soft sphere approach and it appears to have resolved the scf convergence issue. It was able to complete a full scf cycle on the initial structure, but before starting the

[QE-users] Incompatible iflag/output_format when running pp.x calculation using QE v6.1.0

Hi QE users, I am getting the following error message when running the pp.x calculation with *iflag=3* and *output_format=7*: %% Error in routine chdens (1): incompatible iflag/output_format