[CP2K-user] [CP2K:21276] Print SCF to file
Joan Clark Nicolas
joan.clark88 at gmail.com
Tue Mar 11 17:04:41 UTC 2025
Dear all,
I want to export the SCF steps that get printed to the screen into a text
file. I have this input, but the file SCF.O is not being created. I'm not
sure what I'm doing wrong. Any ideas?
[...]
&SCF
IGNORE_CONVERGENCE_FAILURE EPS_SCF 1.0E-7 MAX_SCF 100 SCF_GUESS RESTART
&PRINT &RESTART ON &END RESTART &ITERATION_INFO ON FILENAME ./SCF.O &EACH
QS_SCF 1 &END EACH &END ITERATION_INFO
&END PRINT
&END SCF
[...]
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