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
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