[CPMD-list] CPMD BUG?

Salomon Billeter ZRLSRB at ch.ibm.com
Thu Oct 3 15:28:01 CEST 2002




Dear Boris,

you are right, the increments are missing in these calling sequences (they
are correctly absent in the Gamma-point-only version DOTP). In v.3.5,
direct wavefunction optimization with k-points is not yet fully functional.
If you use k-points, the safe choice is diagonalization of the KS matrix
for the moment.

Best regards,
Salomon




More information about the CPMD-list mailing list