[CP2K:6184] Why the cube files include negative values?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Mar 4 14:07:07 UTC 2015


as long as you are not saying what the quantity is that is
represented in the cube file (wavefunction, total density, spin density,
potential, etc) there is no way to answer your question.

For the case of an electronic density or square of wavefunction one expects
only positive values. However, due to some numerical tricks used in
CP2K in can happen that some values are close to zero and negative.


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: cp... at googlegroups.com
From: Zhendong Guo 
Sent by: cp... at googlegroups.com
Date: 03/04/2015 01:21PM
Subject: [CP2K:6184] Why the cube files include negative values?

Dear Everyone
   I check the output .cube files and find that negative values are included.
 we know that the cube files show the distribution of electron density 
but the electron density should be positive. So I feel very puzzled. 
Could you kindly give me some explanation ?

P.S. I guess one possible reason is that the data in the cube files is for the wavefunction not for the electron density.


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