Thanks Paolo. I will use the latest version. But may I know what was that bug about? Since I have run all other similar calculations with this version and would like to know why only for single system ran into this problem. Also just for one system if I use different version what about the numerical errors introduced? Can I compare the data without worrying about that?
Madhura Marathe, Ph.D. Student, JNCASR, Bangalore. > On Friday 21 March 2008 09:34, madhura at jncasr.ac.in wrote: > >> I am using version 3.2 of package to perform surface calculations. > > you should as a strict minumum use 3.2.3, that contains many bug fixes > >> lsda relaxation : a final configuration with zero >> absolute magnetization has been found >> >> the program is checking if it is really the minimum energy >> structure >> by performing a new scf iteration without any "electronic" history >> -- >> And the job stops till the run time limit is over, even when restarted, >> it >> gives the same message and nothing happens again till run time gets >> over. >> Is it going in some kind of infinite loop or something? > > it is a bug that has already been fixed, probably in the cvs version > > Paolo > > -- > Paolo Giannozzi, Democritos and Udine University > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
