Ti
チタン Titanium

Z=22 原子量=47.88
hcp a= 2.9504 A c= 4.6833 A
a= 5.57545 a.u. c= 8.850158 a.u. A + 3d^2 4s^2
para

 hcp Ti                                                                         
                          
  24      NUMBER OF SYMMETRY OPERATIONS

Experimental
lattice constant = a= 5.57545 c= 8.850158 (a.u.)
unit cell volume = 238.25472

Theoretical
lattice constant = a= 5.5931772 c= 8.8782989 (a.u.) ri= 2.7389535634
unit cell volume = 240.5346

Total Energy = -3415.261860　Ry　
[figure]

[Band (FLAPW+LDF+GGA)] by WIEN97code(P.Blaha, K.Schwarz, J.Luitz 1999)
a=5.5931772 (a.u.), Ef= 0.49536, D(Ef)= 27.09529
band

[DOS]