[Pw_forum] cp.x and lemieux TRU64 Alpha

Paolo Giannozzi giannozz at nest.sns.it
Tue Oct 26 17:24:11 CEST 2004

On Tuesday 26 October 2004 14:54, aaron at nemo.physics.ncsu.edu wrote:

> We have isolated the failure to the subroutine ortho

does the failure occur in one of the first steps after a 
restart? the iterative orthonormalization is notoriously 
unstable if psi(t+dt) and psi(t) differ too much. Try to
reduce the time step, maybe just for the first few steps.


Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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