[CP2K-user] [CP2K:11236] non-integer (fractional) charge

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Feb 13 10:46:39 UTC 2019


this feature has been requested several times recently. It should
not be too difficult to implement. However, I anticipate that most
time would go into debugging unintended side effects. 

best regards

Juerg Hutter
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: "Katharina Doblhoff-Dier" 
Sent by: cp... at googlegroups.com
Date: 02/05/2019 06:25PM
Subject: [CP2K:11236] non-integer (fractional) charge

Dear developers,
When treating metals under an applied potential, it is a "common" trick to simulate a charged system with fractional charges. The counter-charges can be "taken care of" by continuum models or simply a homogeneous background.
So far, cp2k only accepts integer charges although fractional orbital charges are already taken care of when using smearing. Could you give an estimate on how involved it might be to change this? i.e. would this basically mean adjusting the routine to find the Fermi energy or would this be a large assault on the code? In other words: Is it realistic to code this within a reasonable time frame?

Thank you and best regards,
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