Hi,
It can be done, supposedly, using libxc (see É. Germaneau et al. Comp.
Phys. Commun. 184 (2013) 1697). It requires that QE is compiled
including -D__LIBXC in DFLAGS; then one must include "input_dft =
'tb09' " in the input to QE.
But note that this is an exchange-only functional; how
Dear Quantum Espresso experts
Is there any implementation of Tran-Blaha modified Becke-Johnson potential
(TB-mBJ) on Quantum Espresso?
Thanks a Lot!!
Em sex, 25 de jan de 2019 às 09:01, <
users-requ...@lists.quantum-espresso.org> escreveu:
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