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
