Dear QE users,
The vc-relax of unitcell of LiFePO4 with 28 atoms is converged. Then, I build
2*2 supercell of LiFePO4 with 112 atoms and do vc-relax with the same
computational setting. It does not converge with very large estimated scf
accuracy and Total force (more than 10 thousands). I ha
Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of LEUNG
Clarence
Sent: Friday, November 19, 2021 8:31:13 AM
To: users@lists.quantu
so.org<mailto:users@lists.quantum-espresso.org>
Subject: Re: [QE-users] relax does not converge
Dear Clarence,
> mixing_beta=0.7d0,
Try to decrease it to 0.1 or so
> vdw_corr = 'DFT-D3'
I would disable this, since you are not having a layered material
>
