[Pw_forum] combining vdW-DF and hybrids?

CONESA CEGARRA, JOSE CARLOS jcconesa at icp.csic.es
Sat Feb 12 13:46:26 CET 2011


I am doing some tests with the cvs version of Q-E. I wonder, could one combine the HSE06 functional (that refers only to exchange) with the vdw-DF correlation? I tried a line such as

but got a message of incompatibility of functionals. 

Also, some question to the developers: 

a) is there work for allowing soon the use of hybrid functionals with USPP or PAW potentials? 

b) will the vdW-DF2 functional be available (with both ions and cell relaxation, if possible) in the 4.3 version? 

All the best,  

José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco, 28049 Madrid, Spain
Telef. +34-915854766
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