[CP2K:8708] Libinit compilation

Reza reza.... at gmail.com
Fri Feb 17 18:11:03 UTC 2017

Dear Juerg,
Yes, CP2K is similar to Gamess-US which prefers spherical basis sets. But I 
am a user, and it is difficult to change the source code. I compare the 
codes as is.

the comparison of total energies with such small basis sets 
> can be tricky. You need to tune some of the GAPW specific 
> variables in the input. 
> However, the first thing you have to do, is to use the same basis 
> set in both calculation. In Gaussian you are using the basis with 
> 6d functions, CP2K uses always spherical basis functions (5d). 
> see total number of basis functions 3600 vs 3360. 
> regards 
> Juerg 
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