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
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
Dear all,
Please Help Me. Thanks a lot.
When I try to apply z-matrix, I met many strange problems:
1) I input a 64-atoms molcule. When I run it, the code give error message
said that every atom is too close the final atom and the distance is
0.0Ang. I delete the final atom until 5 atoms
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