On Tue, 4 Jul 2006, Michael Shin wrote:
| Now I used the
|%block DM.InitSpin
|1 0.000
| %endblock DM.InitSpin.
| I got 0.00 moment.
|
| It means Spinpolarization calculations is not a Ferromagnetic calculation?
Michael -
it's about diferent things.
You'd switch spin
Dear Andrei Postnikov
Thank you.
Now I used the
%block DM.InitSpin
1 0.000
%endblock DM.InitSpin.
I got 0.00 moment.
It means Spinpolarization calculations is not a Ferromagnetic calculation?
but for Test purpose I also used Fe where I didnt use the %block
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
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