[CP2K-user] [CP2K:14694] Electron density from plane wave DFT (SIRIUS)

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Feb 4 21:25:06 UTC 2021


the property calculations from Sirius within CP2K are very limited.
Currently only energy, forces, and stress tensor work.
All other properties cannot be calculated (meaning not implemented).


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: "Nimish Dwarakanath" 
Sent by: cp... at googlegroups.com
Date: 02/04/2021 06:48PM
Subject: [CP2K:14694] Electron density from plane wave DFT (SIRIUS)


I want to obtain the electron density in the Gaussian cube format of a pure Plane Wave DFT calculation using the 'SIRIUS' library within CP2K-7.1. I have modified an example from the CP2K website (https://www.cp2k.org/howto:running_qe_computation) by including the section controlling the printing of electron density cube file. The calculation terminates normally but does not produce any Gaussian cube file. 

I have attached the input script (Si7Ge_cube_input.txt) that I used and the outputs from the CP2K program (Si7Ge_cube_output.txt & sirius_output.txt) with this email. 

Any input that helps me resolve the issue will be much appreciated.

Nimish Dwarkanath,
Ph.D. student,
JNCASR, Bengaluru (INDIA)  
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[attachment "sirius_output.txt" removed by Jürg Hutter/at/UZH]
[attachment "Si7Ge_cube_input.txt" removed by Jürg Hutter/at/UZH]
[attachment "Si7Ge_cube_output.txt" removed by Jürg Hutter/at/UZH]

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