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
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