[CP2K:86] print the MD step number in MOLECULAR_STATES file

Teodoro Laino teodor... at gmail.com
Sun May 27 18:53:14 CEST 2007


>  I do not know why my input does not work for Molecular states part  
> (it can
> print the diplole for each step but it does not print step number
> along the  MOLECULAR_STATES), but Mulliken is ok.

It should work now...

teo



More information about the CP2K-user mailing list