[DFTB-Plus-User] How to relax geometry at 0 GPa pressure?
Achyut Subedi
er.achyutsubedi at gmail.com
Mon Jul 1 21:59:33 CEST 2024
Hello everyone,
I want to relax my structure at 0Gpa pressure with the following attached
input_script. (renamed as relax_in.hsd).
The SCC converges and the geometry gets optimized but the pressure of the
system is still high around 10^6 pascal. How can I give the threshold
value of pressure as a convergence criteria for geometry optimization?
Also, can I optimize my system at a given temperature? If yes, what setting
should I change in the input script?
Thank you all the community for your time.
--
Best Regards
Er. Achyut Subedi
Registered Mechanical Engineer
(IOE, TU, Nepal)
+977-9847703110
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