[QE-users] Again Fatal error in PMPI_Comm_free

Hi I had recompiled QE for a sueprocmputer using Intel Fortran ... Ale tests (including MPI version) pass through without any errors ... When I run QE on some real data I get (1 node 128 MPI parallelization) : Fatal error in PMPI_Comm_free: Invalid communicator, error stack: This issue was

Re: [QE-users] error with virtual_v2.x

Hello Lucian, it is not a bug, but an error message. it is telling you that the two pseudopotentials need to be generated with very similar parameters (same r_inner) in order for the virtual_v2 code to be able to mash them together. At the beginning of each UPF file there should be a copy of