Re: [QE-users] on the use of tb09 functional from libxc

Hi, What I could verify is that, in a simple test on rutile TiO2, I obtain the same total energy (to within 10**(-7) Ry) with any of these lines in the input file: input_dft='sla+pw+tb09+tb09' input_dft='pw+pbc+tb09+tb09' input_dft="noc+nogc+tb09+tb09" The first case is the one specified

Re: [QE-users] on the use of tb09 functional from libxc

I think that with meta-GGA what is written in the first two fields is just ignored Paolo On Fri, May 4, 2018 at 5:39 PM, José C. Conesa wrote: > Dear QE developers, > > I wish to use in Quantum Espresso the tb09 potential-only meta-GGA > functional (from Tran & Blaha, PRL

[QE-users] on the use of tb09 functional from libxc

Dear QE developers, I wish to use in Quantum Espresso the tb09 potential-only meta-GGA functional (from Tran & Blaha, PRL 102, 2009, 226401) which is available in libxc. I downloaded the libxc library and compiled successfully qe-6.2.1 with it. Then I see in Modules/funct.f90 that the