[CP2K-user] Problems calculating lattice parameters

[ban...@gmail.com]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200908/83fe077a/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PBE_450.inp
Type: chemical/x-gamess-input
Size: 1748 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200908/83fe077a/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: auBulk.xyz
Type: chemical/x-xyz
Size: 5970 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200908/83fe077a/attachment.xyz>