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

[Nimish Dwarakanath]

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

Thanks  Mr. Belleflamme & Prof. Hutter

Regards,
Nimish

On Friday, February 5, 2021 at 2:55:16 AM UTC+5:30 jgh wrote:

> 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 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Nimish Dwarakanath" 
> Sent by: c... 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]
>
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