[DFTB-Plus-User] How to set the pressure at a certain direction?

Bálint Aradi aradi at uni-bremen.de
Tue Sep 3 14:16:41 CEST 2019

Dear Yecheng,

> 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
> tensor?

The diagonal components of the stress tensor would be set to the
external pressure values provided by the user, see


  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 833 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20190903/ef924942/attachment.sig>

More information about the DFTB-Plus-User mailing list