[DFTB-Plus-User] How to set the pressure at a certain direction?
aradi at uni-bremen.de
Tue Sep 3 14:16:41 CEST 2019
> However, the pressure in Driver only support one dimension value,
> how can I optimized the structure when I try to stretch in one
> dimension while keeping the pressure on rest directions at specified
> nonzero value, eg., stretching 20% strain in x direction while keep
> the pressure on y as 100GPa and z as 200GPa.
Currently, you can only specify the isotropic pressure in the
simulations. Although internally, we work with the full stress tensor,
the user interface currently only allows a scalar value.
> Ps. How is the pressure of simulation box related to the stress
The diagonal components of the stress tensor would be set to the
external pressure values provided by the user, see
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
-------------- next part --------------
A non-text attachment was scrubbed...
Size: 833 bytes
Desc: OpenPGP digital signature
More information about the DFTB-Plus-User