[DFTB-Plus-User] Single point calculation with applied pressure
ACHYUT SUBEDI
er.subediachyut at gmail.com
Tue Feb 18 22:12:36 CET 2025
Hello everyone,
I was trying to calculate the Bulk Modulus of the materials that I have
been extensively studying using DFTB theory using DFTB+ code. Is there a
way to perform a single point calculation with applied pressure?
What I did now is take a structure and remove the driver section so that it
performs single point calculations. But I found no way to control or apply
the pressure isotropically (Only possible in MD) to my system to analyze
the volumetric change with pressure.
Please let me know if I missed something and would be happy to know how to
do this.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20250218/61f5ee98/attachment.htm>
More information about the DFTB-Plus-User
mailing list