[Pw_forum] Nickel Silicide

[DHIRENDRA VAIDYA]

The ecutwfc required for NiSi2 is >80Ry which more that 1000eV. Isn't it
bit higher? From the literature 400eV-600eV is suggestive.

On Sat, Oct 3, 2015 at 5:05 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

>
>
> 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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-- 
--
Dhirendra
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