Fe
鉄 Iron

Z=26 原子量=55.85
bcc a= A
a=a.u.
A + 3d^6 4s^2
Tc=1043K
ferro 2.218 muB 
bccFe                                                                          
B   LATTICE,NONEQUIV. ATOMS: 1                                                 
MODE OF CALC=RELA                                                              
  5.413121  5.413121  5.413121 90.000000 90.000000 90.000000                   
ATOM=  1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Fe         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 26.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS
Experimental
lattice constant = a=2.8663 5.41652346(a.u.) RI= 2.3454234583
RS= 2.6669472565 unit cell Vol= 79.4569498964

Theoretical
lattice constant = a=5.413121 RI= 2.3439501499
unit cell volume = 79.3073081707

Total Energy = -2545.596924Ry　 Mag= 2.240911 muB
[figure]
SPIN-UP INTERSTITIAL CHARGE= 0.9303475
SPIN-DN INTERSTITIAL CHARGE= 0.9890304
TOTAL INTERSTITIAL CHARGE= 1.9193779
SPIN-UP CHARGE IN SPHERE 1 = 13.1901080
SPIN-DN CHARGE IN SPHERE 1 = 10.8905141
TOTAL CHARGE IN SPHERE 1 = 24.0806221

[Band (FLAPW+LDF+GGA)] by WIEN97code(P.Blaha, K.Schwarz, J.Luitz 1999)
a= 5.413121(a.u.), Ef=0.70408 , Dmaj(Ef)=13.65535 Dmin(Ef)=3.46587

　　　　　　　maj-band　　　　　　　　　　　　　　　　　　min-band

[DOS-maj.]

[DOS-min.]

Fe3Pt