Thanks - so it is necessary to optimize the wavefunction before relax WITH LELFIELD. Works now. Thanks again, Jiri
Quoting Paolo Giannozzi <giannozz at democritos.it>: > Did you read examples/example31/README ? > > P. > -- > 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 >
