Magnetic calculation of Nickel Ni

  1- Non magnetic calculation:

One atom Ni (0,0,0) fcc non spin-polarized with LDA method:

 :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3036.773427

  2- Ferromagnetic calculation:

one atom Ni (0,0,0) fcc  spin-polarized with LSDA method

SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =   -0.02474
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.62843
:MMTOT: SPIN MAGNETIC MOMENT IN CELL   =     0.60369

:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3036.777397

  3- Antiferromagnetic calculation:

Four atoms Ni (0,0,0) (1/2,1/2,0) (0,1/2,1/2) (1/2,0,1/2)  P  spin-polarized with LSDA

SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.00000
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.16055
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -0.16049
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    0.16058
:MMI004: MAGNETIC MOMENT IN SPHERE   4    =   -0.16046
:MMTOT: SPIN MAGNETIC MOMENT IN CELL   =     0.00018

:ENE  : ********** TOTAL ENERGY IN Ry =       -12147.095717