[QE-users] How to enable M05-2x in QE

Dear all, I’m trying to use QE to perform M05-2x calculation. I know QE is linked with libxc which contains M05-2X functional. In the QE/modules/funct.f90, M05-2x is not listed. So do I need to manually change the script of funct,f90 to enable M05-2X after QE is linked with M05-2X? Are there

[QE-users] error

hi all, i want to did cp.x for simulating with qe on cluster , but i face error. do everyone help me? # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=1) # ERROR IN: iotk_write_dat (iotk_dat+COMPLEX2_0.f90:1013) # CVS Revision: 1.27

[QE-users] NSCF calculations in parallel

Hi, I am running nscf calculations using the following parallel execution command: mpirun -np 48 pw.x job.out This is what I get: --- Parallel version (MPI & OpenMP), running on 48 processor cores Number of MPI processes: 1 Threads/MPI