Re: [SIESTA-L] DOs of molecules

2006-07-05 Thread Andrei Postnikov
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

Re: [SIESTA-L] DOs of molecules

2006-07-05 Thread Michael Shin
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

Re: [SIESTA-L] DOs of molecules

2006-07-04 Thread Andrei Postnikov
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

Re: [SIESTA-L] DOs of molecules

2006-07-04 Thread Michael Shin
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