[ase-users] [gpaw-users] Nanowire using ASE

[Ask Hjorth Larsen]

Hi Manu (please reply to list),

Am So., 16. Sep. 2018 um 01:18 Uhr schrieb Manu Hegde <hegdemanu at gmail.com>:
>
> Hi Ask,
>
> Thank you very much for your kind reply. What does a* do? is i related to reciprocal space?.

It is not "a*".  It is "*=" and it means multiplying or repeating.

> Also before the end you put  'a.center(vacuum=5, axis=(0, 1))' what does it do? something related to surface?

It adds vacuum in the specified directions.

Best regards
Ask

>
> I am interested in building wurtzite ZnO nanowires along (0001) direction. If I understand the above meaning i should be able to work on it.
> Thanks
>
>
> Manu
>
>
> On Thu, Sep 13, 2018 at 3:06 AM Ask Hjorth Larsen <asklarsen at gmail.com> wrote:
>>
>> Am Do., 13. Sep. 2018 um 12:06 Uhr schrieb Ask Hjorth Larsen
>> <asklarsen at gmail.com>:
>> >
>> > Hi,
>> >
>> >
>> > Am Do., 13. Sep. 2018 um 08:53 Uhr schrieb Manu Hegde via gpaw-users
>> > <gpaw-users at listserv.fysik.dtu.dk>:
>> > >
>> > > Hello,
>> > > Is it possible to create a nanowire using ASE? Any one in the forum have some examples on it?
>> >
>> > There is no nanowire() function, but you can create a cell manually
>> > and repeat it.
>> >
>> > a = Atoms('Au', pbc=(0, 0, 1))
>> > a.center(vacuum=1, axis=2)
>> > a.repeat((1, 1, 17))
>>
>> This line should have been a *= (1, 1, 17)
>>
>> > a.center(vacuum=5, axis=(0, 1))
>> >
>> > Or something like that.
>> >
>> > Best regards
>> > Ask
>> >
>> > >
>> > > Thanks,
>> > > Manu
>> > > SFU Canada
>> > > _______________________________________________
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