[Pw_forum] Cutoff convergence

[Paolo Giannozzi]

On Mon, Feb 22, 2016 at 3:30 PM, Francesco Macheda <macheda.franc at gmail.com>
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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