Hello everyone, Recently I make a small bash script to run a lot of small pw.x calculation one by one.
But all of them use same outdir and wfcdir. They are temporary directories and I don't need them ( I only need scf energy, so stdout is enough ). Is it necessary to delete them before starting a new calculation ? Because I have done a lot of calculation, I would like to verify whether this will affect the results to determine whether I should modify the script to restart my calculation again, or just use these result. Best regards, Wu F ----------------------------------------------------------- F, Wu College of Chemistry and Molecular Engineering Peking University ---------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/e9fad8f3/attachment.htm