[Wien] Old version of WIEN
U P Verma
upv at airtelbroadband.in
Fri May 18 12:38:52 CEST 2007
Any body can help me to find the band gap of TiC(supercell(2x2x2)) with
one carbon atom missing. Here is the input file Case.scf.
Thanks in advance.
:POT : POTENTIAL OPTION 14
:LAT : LATTICE CONSTANTS= 16.71493 16.71493 16.71493 1.571 1.571
1.571
:VOL : UNIT CELL VOLUME = 1167.49141
---------
NUMBER OF ATOMS IN UNITCELL = 4
SUBSTANCE:
TiC
LATTICE = F
NUMBER OF K-POINTS: 47
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
Bandranges (emin - emax):
:BAND : 54 0.467191 0.522104
:BAND : 55 0.467191 0.612125
:BAND : 56 0.468139 0.612125
:BAND : 57 0.516114 0.612125
:BAND : 58 0.525543 0.616499
:BAND : 59 0.534628 0.646338
:BAND : 60 0.539765 0.649243
:BAND : 61 0.643952 0.682006
:BAND : 62 0.667820 0.740223
:BAND : 63 0.677218 0.794857
:BAND : 64 0.684624 0.813439
:BAND : 65 0.773169 0.838471
:BAND : 66 0.802812 0.846058
:BAND : 67 0.802812 0.915662
:BAND : 68 0.850223 0.921911
:BAND : 69 0.859228 0.927612
Energy to separate low and high energystates: 0.17792
:NOE : NUMBER OF ELECTRONS = 124.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.72312
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