ABINIT Discussion Forums

Dear Eric, with further calculation I meant, that it finds the correct symmetry, but that it cannot calculate the energy. E.G. from the end of my logfile Number of q-points for radial functions ffspl .. 3001 Number of q-points for vlspl ................... 3001 vloc is computed in Reciprocal Space m...

Dear Eric, thank you very much for your hint. Now, I tried the flags from the other thread. However, with the options -axCORE-AVX2 -xavx I got error during the configure - procedure (crosscompiling etc.). Hence, I removed those flags and configured with the following options: #with suggestions of eb...

Dear all, a further comment on my problem: if I start the calculation for make test_v1 from a user directory with the parallel compiled executable (Intel2017) in a sequential manner: #!/bin/sh ##sequential job module load intel/compiler intel/mkl intel/mpi cp $HOME/abinit-8.6.3.parallel/myabinitpara...

Dear all, I am trying to install the version 8.6.3 on our university cluster. Compiling abinit as sequential program seems to run correct. However, if I compile with #destination of executables prefix="/usr/users/hgibhar/abinit-8.6.3.parallel/myabinitparallel" enable_mpi = 'yes' enable_ope...