[QE-users] Re Large difference between experimental lattice constant and the relaxed one w/ and w/o dft-d3

[Mladenovic Marko]

You are right, I overlooked the fact that the system is layered.


Marko

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of 후신 부지드 <bouzid at skku.edu>
Sent: Friday, December 20, 2019 4:42:28 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Re Large difference between experimental lattice constant and the relaxed one w/ and w/o dft-d3


Dear Marko,

Thanks for your prompt response,

I'm using PBE GGA PP

Okay I will try to use "relax" first and check

Regarding your comment about DFT-D3, usually London dispersion correction is used for layered materials, could you explain why you think this correction is not needed for this material ?

Thank you

Best


Houcine BOUZID

Sungkyunkwan University
Korea




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