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

[hut... at chem.uzh.ch]

Hi

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).

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
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-----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)

Hi,

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.

Regards,
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]