You are right, I overlooked the fact that the system is layered.
Marko ________________________________ From: users <[email protected]> on behalf of 후신 부지드 <[email protected]> Sent: Friday, December 20, 2019 4:42:28 PM To: [email protected] 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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