On Mon, Feb 22, 2016 at 3:30 PM, Francesco Macheda <[email protected]> wrote:
which is the main source of error? Is it the 30% default mixing value > no > the finite number of k/q-point > finite number of k-points, no, but are you using all k-points in the calculation of the exact exchange term (options nqx1 nqx2 nqx3) or just a subset? > the really high number of operations involved in the calculations that > afflict the precision > no Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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