Dear Paolo, At first I thought so. But at this moment I do not think so because
I did calculation on 72 atoms rutile and 72 atoms anatas . the 72 atom anatas job with ecut 30 ry crash but rutile run. regards Fariba Nazari IASBS > nazari at iasbs.ac.ir wrote: > >> when I do scf or relax calculation job starts the first iteration but >> stop immedietly. with this line in output: >> >> iteration # 1 ecut= 30.00 Ry beta=0.70 >> Davidson diagonalization with overlap > > as a first guess I would say "out of memory" > > Paolo > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
