I have vasp.5.4.4 compiled with gfortran on an intel cluster.
The electronic convergence and other features seem to run well.
However, there seems to be a problem when I try to restart from a previously converged WAVECAR, especially is it is too large. I have considered memory etc. but this seems to be ok. (only using about 20% of the node memory). The code usually hangs on a kpoint or at:
Code: Select all
k-point ** : 0.4375-0.4375 0.4375 plane waves: 9258 maximum and minimum number of plane-waves per node : 2352 2283 maximum number of plane-waves: 9306
Any ideas welcome.