Al
アルミニウム Aluminum

Z=13 原子量=26.98
fcc a=4.0494 A 7.65226 a.u.
Ne + 3s^2 3p^1
para mag.
  fccAl                                                                          
F   LATTICE,NONEQUIV. ATOMS: 1                                                 
MODE OF CALC=RELA                                                              
  7.652260  7.652260  7.652260 90.000000 90.000000 90.000000                   
ATOM=  1: X= .00000000 Y= .00000000 Z= .00000000
          MULT= 1          ISPLIT= 2
Al         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 13.0                   
LOCAL ROT MATRIX:    1.0000000  .0000000  .0000000
                      .0000000 1.0000000  .0000000
                      .0000000  .0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS
Experimental
lattice constant = 7.65226 (a.u.)
unit cell volume = 112.02351

Theoretical
lattice constant = 7.622498
unit cell volume = 110.7215
Total Energy = -485.642692　Ry　 [figure]

[Band (FLAPW+LDF+GGA)] by WIEN97code(P.Blaha, K.Schwarz, J.Luitz 1999)
a=7.622498 , Ef= 0.54552 , D(Ef)=4.70310

[DOS]