fccPt F LATTICE,NONEQUIV. ATOMS: 1 MODE OF CALC=RELA 7.584247 7.584247 7.584247 90.000000 90.000000 90.000000 ATOM= 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Pt NPT= 781 R0=0.00000500 RMT= 2.6000 Z: 78.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 48 NUMBER OF SYMMETRY OPERATIONS
Theoretical
lattice constant = a= 7.584247 (a.u.) ri=2.6814362419
unit cell volume = 109.0629935576
Total Energy = -36893.951343 Ry
[figure]
[Band (FLAPW+LDF+GGA)] by WIEN97code(P.Blaha, K.Schwarz, J.Luitz 1999)
a= 7.584247 (a.u.), Ef= 0.69072, D(Ef)= 32.1885
band