[CP2K:4905] Starting a CP2K calculation from a user supplied charge density file?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Jan 21 08:27:56 UTC 2014


I don't think this is possible without changes to the code.
Depending on what you really want to do a more or less elaborate
hack is necessary.


Juerg Hutter 

Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: cp... at googlegroups.com
From: Lianheng Tong 
Sent by: cp... at googlegroups.com
Date: 01/20/2014 04:43PM
Subject: [CP2K:4905] Starting a CP2K calculation from a user supplied charge density file?

Hi all,

This is my first post.

I am wondering if anyone knows a way of calculating the non-self-consistent DFT energy from an initial subsystem structure and a user supplied electron density file (such as in CUBE format).  The exact format for the charge density is not that important, as we can convert.

Thank you very much in advance!

Best regards,


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