[CP2K:9447] Re: Hybrid functional calculation results show large difference with VASP

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

Hi

If the problem is the orbital basis of this elements, you would see 
a difference also for the PBE gap. If the PBE gap is ok, but the
PBE0/HSE gap is wrong, it is most likely the ADMM basis of these
elements.

regards

Juerg
--------------------------------------------------------------
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
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Xiaoming Wang 
Sent by: cp... at googlegroups.com
Date: 09/19/2017 11:55PM
Subject: [CP2K:9447] Re: Hybrid functional calculation results show large difference with VASP

Hi,
I have done more comparisons of the band gap obtained by CP2K and VASP. I tested Si and NaCl, both with the basis set from BASIS_MOLOPT, BASIS_ADMM and GTH-PBE potentials. In these cases, the band gap agrees well, only ~0.1 eV difference. Does this mean that the large discrepancy of my previous case is due to basis set of Cs, Ag and In?
Best,Xiaoming   



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