Cr
クロム Chromium

Z=24 原子量=52.0
bcc a=2.8839 A
A + 3d^5 4s^1
TN=312K
Cr                                                                             
B   LATTICE,NONEQUIV. ATOMS: 1                                                 
MODE OF CALC=RELA                                                              
  5.380257  5.380257  5.380257 90.000000 90.000000 90.000000              
ATOM=  1: X= .00000000 Y= .00000000 Z= .00000000
          MULT= 1          ISPLIT= 8
Cr         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 24.0                   
LOCAL ROT MATRIX:    1.0000000  .0000000  .0000000
                      .0000000 1.0000000  .0000000
                      .0000000  .0000000 1.0000000
Experimental
lattice constant = 5.449783 (a.u.)
unit cell volume = 80.9296

Theoretical
lattice constant = 5.380257
unit cell volume = 77.8716
Total Energy = -2101.770502　Ry　 [figure]

[Band (FLAPW+LDF+GGA)] by WIEN97code(P.Blaha, K.Schwarz, J.Luitz 1999)
a=5.380257 , Ef=0.90864 , D(Ef)=9.533652

[DOS]