[ase-users] Fwd: HCP structure of La2O3

[Punit Kumar]

Thanks for the reply. But it is written on the ase web page (
https://wiki.fysik.dtu.dk/ase/ase/lattice.html#module-ase.lattice) under
USAGE section that in case of compounds symbol should be a tuple or list of
elements.
Also for hcp Fe2O3 posted at
https://gitlab.com/ase/ase/blob/master/ase/lattice/compounds.py , the
symbol used is tuple of  Fe and O.

Thank You
Punit
IIT Bombay

On 4 October 2017 at 14:47, Oscar Xavier Guerrero <oscarxavier.ox at gmail.com>
wrote:

> Seems that it's because it doesn't support more than one element. You
> could create it with one and then manually modify the other.
>
>
> 2017-10-04 9:31 GMT+02:00 Punit Kumar via ase-users <
> ase-users at listserv.fysik.dtu.dk>:
>
>>
>> ---------- Forwarded message ----------
>> From: Punit Kumar <ip.punit.2016 at gmail.com>
>> Date: 2 October 2017 at 12:43
>> Subject: TypeError: The symbol argument must be a string or an atomic
>> number.
>> To: ase-users at listserv.fysik.dtu.dk
>>
>>
>> Hello ase users
>>
>> I am trying  to make an hcp structure of lanthanum oxide(la2o3) by using
>> HexagonalClosedPacked tag from ase.lattice.hexagonal module. For which the
>> command line I am using is
>>
>> >>>la2o3 = HexagonalClosedPacked(symbol=('La', 'O'),
>> latticeconstant={'a':3.94, 'c/a':1.56, 'alpha':90, 'beta':90, 'gamma':120})
>>
>> This will gives me an error
>>
>> TypeError: The symbol argument must be a string or an atomic number.
>>
>> Any help regarding this is appreciated.
>>
>> Thank You
>> Punit
>> IIT Bombay
>>
>>
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>
>
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