DPGEN CP2K fp: SCF run NOT converged #1771
Unanswered
chenyuping6
asked this question in
Q&A
Replies: 0 comments
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Uh oh!
There was an error while loading. Please reload this page.
-
I used CP2K to run four 10-ps AIMD simulations starting from configurations in sys_configs. Each AIMD simulation output a structure every 100 fs, resulting in 400 init_data_sys structures. The issue is that when I continue running FP (force projection) calculations with CP2K using these structures, I consistently get the error: *** WARNING in qs_scf.F:601 :: SCF run NOT converged ***. I’ve modified the input.inp template and standards multiple times, but the error persists. How can I resolve this?
machine.json
param.json
input-inp.txt
output.txt
Beta Was this translation helpful? Give feedback.
All reactions