Good references for learning CP2K program

huan... at huan... at
Sun Apr 3 21:32:20 UTC 2016

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, , 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 

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
Other tutorials could be found in the "Events" on the left hand side of the 
CP2K website, or directly click here,

Best regards,

On Saturday, April 2, 2016 at 6:07:14 PM UTC+3, sudipta sinha wrote:
> 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
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