[ase-users] Fwd: HCP structure of La2O3

[Oscar Xavier Guerrero]

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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