Queries about input and output files, running specific calculations, etc.
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jing_huang
- Newbie
- Posts: 3
- Joined: Tue Jun 11, 2024 8:54 am
#1
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by jing_huang » Wed Oct 30, 2024 12:52 pm
Dear VASP users,
Each time you run machine learning calculations, the initializations are executed, which is time-consuming, especially if you only want to predict the energy of many known structures. Is there a way to predict the energy of these known structures with a single initialization?
Thank you for your attention!
Best,
Jing
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jonathan_lahnsteiner2
- Global Moderator
- Posts: 215
- Joined: Fri Jul 01, 2022 2:17 pm
#2
Post
by jonathan_lahnsteiner2 » Thu Oct 31, 2024 9:24 am
Dear Jing Huang,
Currently it is not possible to run was in an interactive mode as you are describing. This might be possible in a future release.
All the best Jonathan