[CPMD-list] Problems defining ending times etc.

[Michael Hawlitzky]

Dear Mr. Kohlmeyer,

Thanks a lot for your hint!
You are right, the wavefunctions aren't converged correctly.
I was also wondering why the iteration takes so many steps (more than 600
without gemax getting significantly below 1e-04), but most probably
this comes from the position data which I have taken from a classical
MD run.

Greetings,
Michael

-- 
Dipl.-Math. Michael Hawlitzky
Institut für Physik, Universität Mainz
Staudingerweg 9, Raum 01-517
55099 Mainz
Tel.: (+49)6131-3925158
Fax:  (+49)6131-3925441