[CP2K:8949] Input file structure

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Apr 18 14:02:05 UTC 2017


you can find many documentations on 'cp2k.org',
e.g. the reference manual (description of all keywords)
and many other information and examples.

There is also minimal info on the input preprocessor.
Input is not case sensitive.
Comments are after #


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: mdsimula... at gmail.com
Sent by: cp... at googlegroups.com
Date: 04/17/2017 04:07PM
Subject: [CP2K:8949] Input file structure

Hello Users,

I am new to CP2K but very familiar with quantum chemistry and MD simulations.  I've looked through the tutorials and reference manual but I have not come across documentation for the structure of an input file.  Maybe I've overlooked it but is there documentation for the input file?  For instance, I would like to know are the input files case sensitive, how do you comment, how is the file parsed?

If there is documentation, a link to it will work...I don't mind RTFM.



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