[CP2K-user] [CP2K:18433] Possible to print one (big) stress file?

[Krack Matthias]

H Pelayo

Try an equal sign in front of the FILENAME like

FILENAME =./stress/stress_tensor

Hope that’s what you are looking for.

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Pelayo Marín Villa <pelayomrnvll at gmail.com>
Date: Thursday, 9 February 2023 at 17:54
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18428] Possible to print one (big) stress file?
Dear cp2k community,

I'm new to cp2k and I'd like to ask for a bit of help. I'm exploring the stress tensors in my system, and so I could print them by writing the following keywords in the &FORCE_EVAL frame:

  &PRINT
      &STRESS_TENSOR SILENT
         ADD_LAST NUMERIC
         FILENAME ./stress/stress_tensor
      &END STRESS_TENSOR
  &END PRINT

This generates a good number of stress files. Is there by any chance a way to print them all-together in one (big) file directly from CP2K?

Cheers,

Pelayo

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