[CP2K:5232] Stress Tensor forcing SCF Wavefunction Optimization

hut... at chem.uzh.ch hut... at chem.uzh.ch
Sat May 3 14:33:44 UTC 2014


I cannot see any problematic behavior when running a similar
system (you don't give us your exact input).
Could it be that the additional SCF iterations you see, are just the
finite difference calculations from the numerical stress evaluation?
BTW why not using the analytic stress evaluation?
Also, if you are using DFTB and periodic boundary conditions I would
strongly advice to use EWALD!



Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

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