Pseudooptimization?

Ilya ikupc... at gmail.com
Tue Nov 17 18:18:31 CET 2009


I added

 MAX_DR 3.00000000E-04
     MAX_FORCE  4.50000000E-05
     RMS_DR    1.50000000E-04
     RMS_FORCE  3.00000000E-05

to decrease convergence criteria. This lowered minimums' energy but
second optimizations  still result in even lower energy value.


Thanks in advance!

Ilya



More information about the CP2K-user mailing list