Print SCF to file

Joan Clark Nicolas

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Mar 11, 2025, 1:46:36 PM3/11/25

to cp2k

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

[...]

Joan Clark Nicolas

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Mar 12, 2025, 9:13:05 AM3/12/25

to cp2k

Not sure why it pasted all in one line, here's the SCF section in an easier to read way

&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

&OUTER_SCF

EPS_SCF 1.0E-7

MAX_SCF 3

&END OUTER_SCF

&OT

PRECONDITIONER FULL_ALL

MINIMIZER DIIS

&END OT

&END SCF

Krack Matthias

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Mar 19, 2025, 7:24:27 AM3/19/25

to cp...@googlegroups.com

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

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