[ase-users] hcp0001 surface of La2O3

[Ask Hjorth Larsen]

Hi Punit,

2018-01-01 6:56 GMT+01:00 Punit Kumar via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Hello ase-users and a very Happy New Year
>
> I would like to follow up making sure that the ase users got my previous
> mail. Any help is highly appreciated.
>
> Thank You
> Punit
> IIT Bombay
>
> On 25 December 2017 at 12:14, Punit Kumar <ip.punit.2016 at gmail.com> wrote:
>>
>> Hello ase-users
>>
>> I want to make an hcp0001 surface for La and La2O3 from their bulk crystal
>> structure. I have made bulk crystal structure of La and La2O3 using
>> 'crystal' function from 'spacegroup' module.
>>
>> >>> la = crystal(['La','La'], [(0., 0., 0.), (1./3.,2./3.,1./4.)],
>> >>> spacegroup=194, cellpar=[3.77, 3.77, 12.06, 90, 90, 120])
>>
>> >>> la2o3 = crystal(['La','O'], [(1./3., 2./3., 1./4.), (1./4., 1./4.,
>> >>> 0.)], spacegroup=150, cellpar=[3.93, 3.93, 6.13, 90, 90, 120])
>>
>> now after making the bulk crystal structure, I tried to make make hcp0001
>> surface for La and La2O3 using 'surface' function from build module.
>>
>> >>> la0001_1 = surface('la', (1,1,1), 3, vacuum=10)

This will not work because of lower-case l.

Can you provide a single script which runs?

>>
>> But when I compare this surface with the surface
>>
>> >>>la0001_2 = hcp0001('La', size=(2,2,3), a = 3.77, c = 12.06, vacuum =
>> >>> 10)

c should not be around 6?

>>
>> these two surfaces are very different from each other. In la0001_2 surface
>> one can see the layers very clearly while in la0001_1 surface layers are not
>> visible as in la0001_2 surface. All atoms in the layer of la0001_1 are
>> showing tag = 0.

But should they be equal?  No surface type was specified when creating la0001_1.

Best regards
Ask

>> The same thing i have done for La2O3. What all I want is to make an
>> hcp0001 surface for La2O3 from its bulk crystal structure.
>> Can anyone help me in this matter. Any help is highly appreciated.
>>
>> With Best Regards
>> Punit
>> IIT Bombay
>
>
>
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