[CP2K-user] How to obtain a denser grid mesh for electron density cube file?
Kaixuan Chen
kaix... at gmail.com
Wed Mar 10 20:59:10 UTC 2021
Dear All,
I am using CP2K to produce electron density cube file based on the setting
of (CP2K_INPUT <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT.html> /
FORCE_EVAL
<https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html> / DFT
<https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html> /
PRINT
<https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html>
/ E_DENSITY_CUBE
<https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html>
).
I have already set the STRIDE
<https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html#list_STRIDE>
to 1, but still the grid mesh is too coarse. Is there any other parameter
that could be used to obtain a denser grid mesh of electron density?
Thank you for any suggestions.
Best,
Kai
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