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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