Fe₃Pt

Fe3Pt
P   LATTICE,NONEQUIV. ATOMS: 2
MODE OF CALC=RELA
  7.086000  7.086000  7.086000 90.000000 90.000000 90.000000
ATOM=  1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Pt         NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 78.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -2: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 3          ISPLIT=-2
      -2: X=0.00000000 Y=0.50000000 Z=0.50000000
      -2: X=0.50000000 Y=0.00000000 Z=0.50000000
Fe         NPT=  781  R0=0.00005000 RMT=    2.3000   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= 7.086 (a.u.)  ri=2.5052793257 

unit cell volume =   350.74553 



Theoretical

lattice constant =   a=  7. 052299(a.u.)  ri=2.4933642229 
   
unit cell volume = 87.6863837352 

Total Energy = -44530.802337 Ry¡¡ 

[figure] 




       CHARGES OF MIXED CHARGE DENSITY
:CUP  : SPIN-UP INTERSTITIAL CHARGE=  2.5999638
:CDN  : SPIN-DN INTERSTITIAL CHARGE=  2.7640008
:CTO  : TOTAL   INTERSTITIAL CHARGE=  5.3639646
:CUP01: SPIN-UP CHARGE IN SPHERE 1 = 38.3134685
:CUP02: SPIN-UP CHARGE IN SPHERE 2 = 13.7714625
:CDN01: SPIN-DN CHARGE IN SPHERE 1 = 37.9247374
:CDN02: SPIN-DN CHARGE IN SPHERE 2 = 11.0278140
:CTO01: TOTAL   CHARGE IN SPHERE 1 = 76.2382059
:CTO02: TOTAL   CHARGE IN SPHERE 2 = 24.7992765

magneton number = 8.45 muB / unit cell
Fe: 2.7436 / sphere  , Pt: 0.388 / sphere ,  outer: -0.1640

[Band (FLAPW+LDF+GGA)] by WIEN97code(P.Blaha, K.Schwarz, J.Luitz 1999)
a= 7.052299 (a.u.), Ef= 0.66306, D(Ef)= 45.5800(dn), 9.9954(up) band