[CP2K-user] Problems calculating lattice parameters

ban...@gmail.com bandeir... at gmail.com
Tue Sep 8 13:13:42 UTC 2020

Dear CP2K community,

I am performing calculations for lattice constants using PBE. It is 
reported in the literature that the value of the lattice constant for PBE 
is 4.16 Angstroms for Au.  However, the value I obtained is 4.225 
Angstroms. The experimental value is 4.08 Angstroms. I am trying to 
investigate why my results are far from 4.16 Angstroms, but I could not 
figure out anything.
I have tested different basis (DZVP, TZVP and TZV2P) and different cutoffs 
(from 300 to 500 Ry), and the lowest energy I have obtained was for a TZVP 
with a cutoff of 450 Ry.

Could somebody help me with this?

I am sending in attachment my input file and the .xyz file

I have used a cubic symmetry for the system. Could this be a problem?

Faithfully yours,

Lucas Bandeira
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