[QE-users] Hubbard error in dos.x and projwfc.x

Hi, I am trying to compute the dos and pdos, but am getting the following error when running either dos.x or projwfc.x: Error in routine offset_atom_wfc (1): Hubbard manifold with zero occupations is not allowed SCF runs correctly and completes fine. I am using v7.1. I tried applying

[QE-users] Reference for LSDA as used in quantum espresso?

If I do a spin-polarized scalar-relativistic LSDA calculation (nspin = 2, noncolin = .FALSE., lspinorb = .FALSE.), what functional is actually being used if I am using PBE pseudopotentials? Is it still PBE? Looking at the output file, it seems to be PBE (the output lists Exchange-correlation= S

[QE-users] [QE-GPU] Ylm out of bounds

Hello, Jobs that ran fine with 6.7 are failing in 6.8 with the following error: %% Error in routine ylmr (6): l>4 => out of bounds in Ylm with CUDA Kernel %%%