[Wien] O2 in triplet state?

[Peter Blaha]

This is the configuration for a spin-polarized O atom.

And yes, this starting configuration will lead to the triplet state of 
O2 (when you perform spin-polarized calculations.)

Am 22.04.2018 um 08:16 schrieb chin Sabsu:
> Dear Users,
> 
> 
> Could you please advice me whether below *.inst form O2 in triplet 
> state? three e- in dn and one e- in up state?
> 
> 
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,2.0  N
> 2,-2,0.0  N
> ****
> ****         END of input (instgen_lapw)
> 
> 
> Thanks and best regards,
> 
> Chin S.
> 
> 
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