Re: [QE-users] PBE + rVV10?

2019-03-20 Thread Giuseppe Mattioli
Dear Michal rVV10 is defined in Modules/funct.f90 ! "rvv10" = "sla+pw+rw86+pbc+vv10" = rVV10 The definition of the xc correlation part is different than that of PBE ! "pbe" = "sla+pw+pbx+pbc"= PBE To be *very accurate* you should therefore regenerate

[QE-users] PBE + rVV10?

2019-03-20 Thread Michal Krompiec
Hello, Is it possible to use PBE + rVV10 (or PBE+rVV10L( in QE, as described in https://arxiv.org/abs/1612.03524 ? Thanks, Michal Krompiec University of Southampton & Merck KGaA ___ users mailing list users@lists.quantum-espresso.org