senppoa / cp2k-grrm

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Tools to use CP2K from GRRM

Contents

scripts   : Interface software written in Python.
tests     : Sample run including all input and output files.

How to use

1. Set up GRRM input file

(1) header

%link=non-supported

(2) OPTIONS

sublink = cp2k_grrm_interface.py

See the GRRM manual for more details to use external codes.

(3) After all the "OPTIONS" specifications, add an empty line and write the following information for CP2K run:

&cp2k_template : template for CP2K input. e.g., cp2k.tmp
&cp2k_exe : CP2K execution type. e.g., cp2k.popt
&cp2k_runtype : CP2K runtype. e.g., mpirun
&cp2k_np : number of processers. e.g., 8
&cp2k_basis : Basis set to use. e.g., EMSL_BASIS_SETS
&cp2k_potential Potential type: e.g., POTENTIAL

2. Prepare template for CP2K input

A template for CP2K input files is necessary. The file name (e.g., cp2k.tmp) has to be specified in the GRRM input file (see above).

Write this setting in the &FORCE_EVAL section:

  &PRINT
   &GRRM
    filename =xxx
   &END GRRM
  &END PRINT

See https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT/GRRM.html and the sample template for more details.

Geometry data of the template is replaced with that from GRRM-output.

3. Edit interface script (cp2k_grrm_interface.py)

One may need to edit this script to adjust your environment for CP2K run. See the comments in the script.

Notes

The script was tested for those options with GRRM17:

min
addf

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August 2019: First version was developed.
July 2021: Release as free open-source.

by H.S.