[CP2K-user] [CP2K:21298] Print SCF to file

[Krack Matthias]

Hi

The following CP2K input

&SCF
&PRINT
  &PROGRAM_RUN_INFO
   COMMON_ITERATION_LEVELS 1
   FILENAME SCF
  &END PROGRAM_RUN_INFO
&END PRINT
&END SCF

should write the SCF output to separate files <PROJECT>-SCF-1_<step>.log for each MD, GEO_OPT, or CELL_OPT <step>.
With COMMON_ITERATION_LEVELS 2 all SCF cycles are written to the same output file <PROJECT>-SCF-1.log.
The initial SCF header is written to <PROJECT>-SCF.scfLog which causes that  currently FILENAME =SCF does not work for this print key.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Joan Clark Nicolas <joan.clark88 at gmail.com>
Date: Tuesday, 11 March 2025 at 18:46
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:21276] Print SCF to file
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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