[Pw_forum] compatibility between pseudopotential choice and input_dft token

[Cristian Degli Esposti Boschi]

Dear all,

in these days I am doing some basic attempts using
the implementation of van der Waals interactions within QE,
taking for example carbon-based systems.

My question is about the compatibility (both at the code
level and even at the physical level, if the question is
addressable in this forum) of the form chosen
through the input_dft token on the one hand
and of the actual pseudopotential file on the other hand.

Any combination is possible? Meaningful?

For example, can I safely set input_dft="vdw-df"
and choose a LDA pseudo (say C.pz-vbc.UPF)?

Or a GGA (say C.pbe-mt_fhi.UPF in my case)?

The same with input_dft="vdw-df-c09" or
"vdw-df2-c09" ?

Thanks in advance for any help. Have a nice weekend.

Cristian


-- 
Cristian Degli Esposti Boschi
CNR-IMM, Sezione di Bologna,
via Gobetti, 101, 40129, Bologna, Italia
tel. ++39 051 6399152, fax ++39 051 6399216
email: degliesposti -AT- bo.imm.cnr.it
web:   www.bo.imm.cnr.it/site/staff/personal_pages/degliesposti/