[CP2K-user] [CP2K:13853] Problems calculating lattice parameters

[hut... at chem.uzh.ch]

Hi

I would guess you need better k-point sampling (or bigger
simulation cell).

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "ban... at gmail.com" 
Sent by: cp... at googlegroups.com
Date: 09/08/2020 03:13PM
Subject: [CP2K:13853] Problems calculating lattice parameters

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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[attachment "PBE_450.inp" removed by Jürg Hutter/at/UZH]
[attachment "auBulk.xyz" removed by Jürg Hutter/at/UZH]