[Pw_forum] Nickel Silicide

[Paolo Giannozzi]

On Sat, Oct 3, 2015 at 11:13 AM, DHIRENDRA VAIDYA <
dhirendra22121987 at gmail.com> wrote:

> Thanks Paolo. I got vc-relax on NiSi2 working by making cell_factor=4 and
> ecutwfc=100Ry on pw-mt_fhi pseudopotential. pz-hgh needs atleast 200Ry.
> These are seems to be correct numbers right?
>

to be sure that those are "correct numbers", you have to make convergence
tests. Anyway, they seem to be in the right ballpark

Paolo

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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