Giovanni Cantele wrote: > The calculation is parallel and uses 8 CPUs
with or without k-point parallelization? > All the grids with a number of k-points > 804 show a strange behaviour, > namely, that once reached the 804th k-point > (so I see in the output the "Computing kpt #: 804" line) the > calculation remains running but no update of output files is done. > > Has anybody experienced such kind of problem? of course, no. Is this reproducible on different machines? > the one with "-ndiag 1" runs much faster (not sure but maybe half the time) subspace diagonalization in a calculation like yours should take a small fraction of the total. Unless you have a really crappy machine, I don't see how this small fraction of time can grow to 50% P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
