Dear All
I want to investigate different functionals as a starting point of GW calculation like GW@HSE, GW@GGA+U and GW@PBE0 . At first, I took HSE within espresso , but unfortunately, nscf calculation is not implemented in the espresso for hybrid functionals . Is it possible to do GW calculation without nscf just by regarding scf ? Is there any tricky way to solve the problem?
May I use the list of definite k-point in scf and then ignore the nscf calculation and then do GW?
I appreciate any help.
Ali Kazempour, Physics dept. PNU University, Tehran, IRAN
GW@HSE
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andrea marini
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Re: GW@HSE
You could use a scf PW run but, at the moment, the GPL version of Yambo cannot handle non-local DFT functionals. You douls still do it but to get the final QP corrections you should remove DFT contribution.
We will release a new version of the code in a few months that include support for semi-local functionals. Hybrids are not implemented.
Andrea
We will release a new version of the code in a few months that include support for semi-local functionals. Hybrids are not implemented.
Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
Istituto di Struttura della Materia, CNR, (Italy)