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SETTING UP A CP2K CALCULATION Main Bethune (Bethune EPCC.ed.ac.UK)Overview How to run CP2K Input file The Basics The How FORCE EVIL The What MOTION Basis Sets and Pseudopotential libraries CP2K Output
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01
Download the latest version of CP2K from the official website.
02
Extract the downloaded files to a desired location.
03
Open a terminal or command prompt and navigate to the extracted CP2K directory.
04
Configure the CP2K build by running the 'sourceme.sh' script.
05
Once the configuration is complete, run the 'make' command to compile CP2K.
06
After the compilation is successful, set the necessary environment variables by running 'export CP2K_LIBDIR=/path/to/cp2k/lib'
07
Add the CP2K executable to the system's PATH variable by running 'export PATH=$PATH:/path/to/cp2k/executable'
08
CP2K is now set up and ready to use.

Who needs setting up a cp2k?

01
Researchers and scientists in the field of computational chemistry who require a powerful tool for performing advanced calculations and simulations.
02
Students studying physical chemistry or related disciplines who need to learn and apply computational methods.
03
Organizations or institutions involved in materials science, drug discovery, or molecular modeling that rely on computational techniques for their research and development.
04
Individuals or groups interested in understanding the behavior and properties of complex molecular systems.
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Setting up a CP2K involves configuring and preparing the CP2K software package for use in calculations.
Researchers, scientists, or anyone using the CP2K software for computational chemistry simulations may need to set up CP2K.
To fill out setting up a CP2K, users need to follow the installation instructions provided by the CP2K website or documentation.
The purpose of setting up CP2K is to prepare the software for performing advanced simulations and calculations in computational chemistry.
The information reported when setting up CP2K may include system parameters, input files, and configuration settings.
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