[CP2K:10014] Energy difference between CP2K and VASP energy calculation results of fcc Si

brhr iwao.... at gmail.com
Fri Feb 23 11:08:11 UTC 2018

> Dear Professor Hutter and Dr. Seitsonen

> Thank you for very instructive replies.  
In fccSi file (This file is generated from 
> http://www.vasp.at/vasp-workshop/examples/fccSi.tgz, which is linked by 
> the above mentioned VASPwiki page), 
>    EATOM  =   103.0669 eV,    7.5752 Ry
> The total energy considering the psudo-atom energy may be 103.0669 - 
> 4.8758 ~ +98.1910 eV
> This value is pretty close to the CP2K results except for its sign...
> Anyway I should reexamine the CP2K input.
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