[Pw_forum] Nickel Silicide

Paolo Giannozzi p.giannozzi at gmail.com
Thu Oct 22 17:21:08 CEST 2015


400-600 eV is fine (maybe) for ultrasoft/PAW. For norm-conserving PP you
need much more than that

Paolo

On Thu, Oct 22, 2015 at 5:02 PM, DHIRENDRA VAIDYA <
dhirendra22121987 at gmail.com> wrote:

> 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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-- 
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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