Electron density from plane wave DFT (SIRIUS)

[Nimish Dwarakanath]

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)

[fabia...@gmail.com]

Hi Nimish,

I think the e density cube can only be printed when using quickstep, i.e. non-pw dft. I'm not sure how difficult it would be to extend these printing functions for the pw density too.

Cheers,

Fabian

[hut...@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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Nimish Dwarakanath"
Sent by: cp...@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]

[Nimish Dwarakanath]

I will probably use CPMD or Quantum Espresso for the task.

Thanks  Mr. Belleflamme & Prof. Hutter

Regards,
Nimish