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 did not specify a block DM.InitSpin In this case (see UsersManual on DM.InitSpin) DM.InitSpinAF takes control by default and sets maximal-spin ferromagnetic configuration of ALL ATOMS for the start. The remedy depends on what you want to calculate. Probably you just want to have a trial spin somewhere in your system (e.g., 3d atom or other defect). Then use the block DM.InitSpin to initialize exactly whatever you want; the other atoms (not included in the block) will be non-magnetic on start. Best regards, Andrei +-- Dr. Andrei Postnikov ---- Tel. +33-387315873 ----- mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Physique Electronique et Chimie, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] ------------ http://www.home.uni-osnabrueck.de/apostnik/ --+ On Tue, 4 Jul 2006, Michael Shin wrote: | 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-atom has magnetic moment or there is some problem in my calculations. For LDA I used the same C.psf which was provided with Siesta but the magnetic moment is same in LDA and GGA. I also got DOS and see the attached DOS file. | Here is the part of my output. | I will be thnx to everyone if some one guide me because I have no experience with magnetic structure | | Thank you very much | Mic. | | SietaOutputGGA. | GHOST: No ghost state for L = 0 | GHOST: No ghost state for L = 1 | GHOST: No ghost state for L = 2 | GHOST: No ghost state for L = 3 | | | | siesta: System type = atom | Unit cell vectors (Ang): | 5.669953 0.000000 0.000000 | 0.000000 5.669953 0.000000 | 0.000000 0.000000 5.669953 | | | mulliken: Atomic and Orbital Populations: | | mulliken: Spin UP | | Species: C | Atom Qatom Qorb | 2s 2s 2py 2pz 2px 2py 2pz 2px | 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 | 1 3.000 1.013 -0.013 0.675 0.675 0.675 -0.008 -0.008 -0.008 | 0.000 0.000 0.000 0.000 0.000 | | mulliken: Qtot = 3.000 | | mulliken: Spin DOWN | | Species: C | Atom Qatom Qorb | 2s 2s 2py 2pz 2px 2py 2pz 2px | 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 | 1 1.000 1.107 -0.107 0.000 0.000 0.000 0.000 0.000 0.000 | 0.000 0.000 0.000 0.000 0.000 | | mulliken: Qtot = 1.000 | siesta: Total spin polarization (Qup-Qdown) = 2.000000 | | | siesta: Program's energy decomposition (eV): | siesta: Eions = 316.134481 | siesta: Ena = 109.046674 | siesta: Ekin = 95.055041 | siesta: Enl = 6.977798 | siesta: DEna = 1.095781 | siesta: DUscf = 0.005992 | siesta: DUext = 0.000000 | siesta: Exc = -43.532745 | siesta: eta*DQ = 0.000000 | siesta: Emadel = 0.000000 | siesta: Ekinion = 0.000000 | siesta: Eharris = -147.485944 | siesta: Etot = -147.485941 | siesta: FreeEng = -147.535307 | | siesta: Final energy (eV): | siesta: Kinetic = 95.055041 | siesta: Hartree = 69.905598 | siesta: Ext. field = 0.000000 | siesta: Exch.-corr. = -43.532745 | siesta: Ion-electron = -213.454182 | siesta: Ion-ion = -55.459652 | siesta: Ekinion = 0.000000 | siesta: Total = -147.485941 | | siesta: Stress tensor (static) (eV/Ang**3): | siesta: 0.000019 0.000000 0.000000 | siesta: 0.000000 0.000019 0.000000 | siesta: 0.000000 0.000000 0.000019 | | | | | | | | --------------------------------- | Do you Yahoo!? | Everyone is raving about the all-new Yahoo! Mail Beta.
