[DFTB-Plus-User] Pressure (stress tensor)

[Bálint Aradi]

Dear Marcus,

> What is the status of calculation of stress tensor (or pressure)
> with DFTB+ ?
> 
> I would like to use dftb+ with berendsen NPT thermostat using the ase
> package https://wiki.fysik.dtu.dk/ase/

  We are polishing our release candidate 1.1, which should go online
next week (provided we do not find any major bugs in there). This one
calculates the stress tensor. I'll send a mail to the mailing list, when
it is available.

  Cheers

    Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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