[Pw_forum] HSE vs PBE

[giacsport at libero.it]

Dear All,
            I am using the development version of PWscf.

I would like to ask you this question.

I want to make HSE hybrid calculations (vc-relax) using pseudopotential at PBE 
level. 
I want indeed test the impact of the hybrid functional in the lattice 
parameter (this is the case of Copper)

I mean is it a correct procedure to optimize the system with such initial 
settings

/
&system
    ibrav=  2, celldm(1) = 6.830792531
    nat=  4, ntyp= 1, nspin=2,
    ecutwfc = 95.,  nbnd = 80, occupations='smearing',
    degauss=0.01,smearing='gaussian', starting_magnetization(1)=1
/

and then use the same for HSE (same pseudopotentials at PBE, taken from the 
PwSCF website)

/
&system
    ibrav=  2, celldm(1) = 6.830792531
    nat=  4, ntyp= 1, nspin=2,
    ecutwfc = 95.,  nbnd = 80, occupations='smearing',
    degauss=0.01,smearing='gaussian', starting_magnetization(1)=1
    input_dft='hse', nqx1= 2, nqx2= 2, nqx3= 2,
    x_gamma_extrapolation = .TRUE.
/

is it OK? can I do it? I.e., using PBE psudopotential for HSE calculations?


Thanks in advance for any suggestion!

Best,
Giacomo



-- 
Giacomo GIORGI
Assistant Professor
Research Center for Advanced Science and Technology (RCAST),
The University of Tokyo
4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan
tel./fax: +81 3 5452 5448