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

[SIESTA-L]

2006-07-04 Thread h ch
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