Sc
スカンジウム Scandium

Z=21 原子量=44.96
hcp a=3.302 A c=5.246 A
a= 6.361466 a.u. c= 10.126387 a.u. A + 3d^1 4s^2
para
 hcp Sc                                                                         
H   LATTICE,NONEQUIV. ATOMS: 1                                                 
MODE OF CALC=RELA                                                              
  6.273757  6.273757  9.986769 90.000000 90.000000120.000000
ATOM= -1: X= .33333333 Y= .66666667 Z= .25000000                               
          MULT= 2          ISPLIT= 4                                           
      -1: X= .66666667 Y= .33333333 Z= .75000000                               
Sc         NPT=  781  R0=0.00005000 RMT=    3.0000   Z: 21.0                   
LOCAL ROT MATRIX:    1.0000000  .0000000  .0000000                             
                      .0000000 1.0000000  .0000000                             
                      .0000000  .0000000 1.0000000                             
  24      NUMBER OF SYMMETRY OPERATIONS
Experimental
lattice constant = a= 6.361466 c= 10.126387 (a.u.)
unit cell volume = 354.89475
Theoretical
lattice constant = a= 6.2737568 c= 9.9867687 (a.u.) ri=3.0
unit cell volume = 340.4168

Total Energy = -3056.909868　Ry　
[figure]

[Band (FLAPW+LDF+GGA)] by WIEN97code(P.Blaha, K.Schwarz, J.Luitz 1999)
a= 6.2737568 c= 9.9867687 (a.u.), Ef=0.30822 , D(Ef)= 68.365952
band

[DOS]

[Fermi Surface]
3rd　　4th