[CP2K:459] Re: Annealing with NPT_F

Teodoro Laino teodor... at gmail.com
Thu Dec 6 17:27:21 CET 2007


Let me clarify this point. At the mometn the stress tensor is  
debugged and works for FIST and GPW.

GAPW, QMMM, SE, KG:  not working (i.e. the stress tensor gives wrong  
numbers)

In principle DFTB should work but as Juerg said right now it should  
be tested.

Teo

On 6 Dec 2007, at 17:22, Axel wrote:

> you want to use. last time i checked, not all did support
> computation of the stress tensor and thus NPT would not work.

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