On 07/26/2011 10:42 AM, Marcos Veríssimo Alves wrote:
This variable sets an extrapolation of the density matrix to the new set
of coordinates in a relaxation process, after an SCF cycle ends. It is
hopefully a better starting, than just using the DM from the previous
step at the end of the SCF cycle. It is independent of variable cell or
relaxation method, so its use is entirely your choice.
Marcos
Thanks a lot for your hints and explanations.
Regards
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
