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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