On Mer, Luglio 2, 2008 13:06, vega lew wrote: > I have tested a scecond run the error occurred at the same point. > but the error message seems to be a little different. This time is > " from pzpotrf : error # 841" not the "error # 1"
Thank you, unluckily the two errors are probably equivalent. I'm not really in that part of code, anyway in order to find out any more I should know if pw was using the distributed algorithm: just paste the full output as it is printed in the first lines. It may be that during a vc-relax step the cell shrunk a lot so that the atoms got very close (you can check this). It happened to me a few times, but it is rather uncommon. You can try changing the vc-relax parameters to take smaller steps. Anyway I'm going to ask C. Cavazzoni, who implemented that algorithm, to see if he can provide some insight. bye -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) +39 040 3787 511 http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
