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

Markus Kaukonen markus.kaukonen at iki.fi
Wed Mar 17 10:34:02 CET 2010


Hei,

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/

terveisin, Markus

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