Good references for learning CP2K program

[sudipta sinha]

Hello all,

I have recently started to learn CP2K program. I think the program is very unique and have many interesting features. I want to use this program primarily for ab-initio simulation. In order to learn this program, can you please provide some important references, which describe the flow of the program and basic mathematical understanding of the package. Another thing, can you also provide the information of a very basic and preliminary tutorial, so that I can understand each of the keywords of the manual and the underlying physics of that tutorial. One thing I wish to mention about me that I have very good background in classical MD, MC and polarizable classical MD, Free energy simulation methods.

I look forward to hear from you soon.

Best

Sudipta

[huan...@mail.huji.ac.il]

Hi Sudipta,

I think you may first read this paper Comput Phys Commun 2005, 167 (2), 103-128. doi:10.1016/j.cpc.2004.12.014 and the references therein.

Luckily, you are starting to learn CP2K now. The website of CP2K, https://www.cp2k.org/ , provides lots of information to learn it, including HOWTOs, Exercises, FAQs and Tools, which locate on the left hand side of the web page. We all should thank people who contributed to the CP2K website. If you start to learn CP2K in 2013 or 2014, this website was empty... 

The CP2K manual, however, is not very suitable for beginner because it is really lack of instruction, only list short description of the keywords and the default values.

I recommend to read the "Basic tutorial to CP2K calculations" provided by Dr. Sébastien Le Roux, please see http://www.ipcms.unistra.fr/?page_id=5699
Other tutorials could be found in the "Events" on the left hand side of the CP2K website, or directly click here, https://www.cp2k.org/events

Best regards,

Huan

.

[sudipta sinha]

Hi Huan,

Thank you very much for your valuable suggestions. I think those are useful for the beginners. If you have any other suggestions regarding some useful references of CP2k program, please share it. 

Thanks again 

Sudipta

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