Hf
ハフニウム Hafnium

Z=72 原子量=178.5
hcp a=3.1969 A c=5.0583 A
a= 6.04127 a.u. c=9.5588054 a.u. Xe + 5d^2 6s^2
para. 
                                                                    
hcpHf                                                                          
H   LATTICE,NONEQUIV. ATOMS: 1                                                 
MODE OF CALC=RELA                                                              
  6.075329  6.075329  9.612695 90.000000 90.000000120.000000                     
ATOM= -1: X= .33333333 Y= .66666667 Z= .25000000
          MULT= 2          ISPLIT= 4
      -1: X= .66666667 Y= .33333333 Z= .75000000
Hf         NPT=  781  R0=0.00000500 RMT=    2.9000   Z: 72.0                   
LOCAL ROT MATRIX:    1.0000000  .0000000  .0000000
                      .0000000 1.0000000  .0000000
                      .0000000  .0000000 1.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
Experimental
lattice constant = a= 6.04127 c= 9.5588054 (a.u.) ri=2.9583922267
unit cell volume = 302.127833

Theoretical
lattice constant = a= 6.0753294 c= 9.6126959(a.u.) ri=2.9
unit cell volume = 307.2667

Total Energy = -60391.1807　Ry　
[figure]

[Band (FLAPW+LDF+GGA)] by WIEN97code(P.Blaha, K.Schwarz, J.Luitz 1999)
a= 6.0753294 c= 9.6126959(a.u.), Ef= 0.88904, D(Ef)= 22.3152
band

[DOS]