input-output visualization

[ışılay öztürk]

Dear all,

Is the user supposed to write all input manually, or are there tools to generate this?

For output; visualization or extraction tool which would make an overview of the results. Do you know if such tool(s) exist? Is anyone actively using it?

I just start using CP2K so new, I would appreciate it if you can help me.

Best regards

Işılay ÖZTÜRK

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_______________________

PhD. Student Işılay Öztürk

Ege University // Tallinn University of Technology

Graduate School of Natural and Applied Science

Departmant of Chemistry / Physical Chemistry

 Izmir / TURKEY //  Tallinn /  ESTONIA

[Thomas Kühne]

In principle yes. There is a „CP2K Editor“, but which to the best of my knowledge is based 

on a slightly outdated version of CP2K: https://github.com/avishart/CP2K_Editor

https://link.springer.com/article/10.1007%2Fs00894-019-3987-6

In interesting alternative, however, maybe PYCP2K: https://www.cp2k.org/tools:pycp2k, 

though I don’t use any of these tools.

Best regards, 

Thomas Kühne

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Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

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[Tian Lu]

Dear Işılay ÖZTÜRK,

You can easily generate CP2K input file using Multiwfn (http://sobereva.com/multiwfn). Many file formats can be used as input file: .cif/POSCAR/.restart (CP2K restart file)/.pdb/.xyz/.mol/.mol2/.molden/.fch/.cub... After loading a file, input "cp2k" in main menu and input the path of the file to generate, then you will enter the interface of generating CP2K input file, there are many options to modify calculating settings. I have a blog article to illustrate how to use this interface to generate CP2K input file of various tasks: http://sobereva.com/587 (currently written in Chinese, but you may use Google translator. I will rewrite it in English when I have spare time).

Multiwfn can also be used for visualizing CP2K output. Load .restart file, then enter main function 0, you can visualize structure. If you load a .molden file produced by CP2K, in main function 0 you can also visualize orbital isosurface.

Best regards,

Tian Lu

[ışılay öztürk]

Dear Tian Lu,

Thank you for your information

Best regards

Işılay Öztürk

Tian Lu <sobe...@sina.com>, 7 Eki 2021 Per, 14:19 tarihinde şunu yazdı:

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PhD. Student Işılay Öztürk

EGE UNIVERSITY 

Graduate School of Natural and Applied Science

Departmant of Chemistry / Physical Chemistry

35100 Bornova / IZMIR / TURKEY