Of course, it starts again with the first structure. You have to edit optimize.job and comment (#) those cases (lines) which were already done.
Am 08.06.2010 06:31, schrieb Ghosh SUDDHASATTWA: > Dear Wien2k users, > > Due to some problems at the master node (nx0), optimize.job (21 c/a > ratio changes with ?cc 0.0001 ?ec 0.0001 ?so) crashed after completing 3 > cases at nx 80 node. > > I again used clean_lapw and started optimize.job at nx80. > > However, I have not sure if it has started with the 4^th structure case > or started the job again. > > Is their any specific command in Wien2k to take care of such scenario as > I am working on a very complicated system with more than 5 inequivalent > atoms and 36 atoms in the primitive cell > > Any suggestions would be useful . > > Suddhasattwa > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria
