Dear Michael,
you got a high-spin configuration of the carbon atom:
2s electrons are spin-compensated but two 2p-electrons have parallel spins.
It may be counter-intuitive but physically plausible,
and fully in accordance with the Siesta input logic.
You declared spin-polarized calculation but d
Dear Siesta users
I am doing some calculations on Carbon atom using GGA as well as LDA. For
Basis I used DZP and MeshCutoff 150. Ry.
I used spinpolarized calculations and at the end I got some strange result
i.e its shows that Total Spin1= 3 and Total Spin2=1
Is it means that C
2 matches
Mail list logo
