ABINIT Discussion Forums

I do apologise, while rerunning the calculation, it appears the error is of more fundamental nature, i.e. I must have given a wrong introduction as it is now running through smoothly. See the model input file below. # Structural parameters autoparal 1 acell 11.187182273032 12.872855217200 10.4875206...

Dear all, I am experiencing difficulties with a recent compilation of Abinit 8.0.8b on a HPC (amd_opteron) with OpenMPI 1.8.8, MPI-IO and RDMA support against the Intel compiler suite. The code runs fine with a standard grid only defined by ngkpt, but dumps when running it with the nshiftk and shift...