[Pw_forum] hybrid preprocessing

Tommaso Francese neutrinofrancese at gmail.com
Sat May 3 23:13:12 CEST 2014


Dear all QE users,
what i would like to know is this: if i want to calculate for instance the DOS of a orthorhombic zirconia, and i want to implement an hybrid functional in scf, e.g. B3LYP, do i have to preprocess “something”, as in EXX_example, or just i force the scf with the hybrid functional and then i directly run the dos.x code? Can anyone help me? And so, can someone briefly explain to me the aim of the preprocessing used in EXX_example? When it is necessary? 
Thanks in advance,
Tommaso Francese
Università Cà Foscari di Venezia



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