[CPMD-list] Path-Integral with crystals

[Przemyslaw Dopieralski]

Dear CPMD users

I write again with another problem.
I'm trying to obtain some results from Path-Integral method.
For PI calculations for isolated molecule - no problem, but for crystal
temperature is growing really fast. I used Nose-Hoover thermostat - but it
did help. Geometry was good - I optimised this crystal.

I don't think that changing time step or Nose-Hoover thermostat frequency
can solve this problem.

Maybe change from Goedecker to Martins-Trouiller Type?
Or maybe this procedure - PI for crystal - cannot be use?

I use Goedeker and PBE functional.

I am waiting for advice.

greetings



Przemyslaw Dopieralski
University of Wroclaw
Poland
e-mail: mclar at elrond.chem.uni.wroc.pl