Dear Gerhard, Thank for your comments. I just want to comment that I used your cell parameters but I applied the "sgroup" and I got an hexagonal cell; -------------------- R LATTICE,NONEQUIV.ATOMS: 2 166 R-3m MODE OF CALC=RELA unit=ang 8.591340 8.591340 22.415740 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 Bi1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Bi2 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 -------------------- And I got the DOS with the "gap"
After that Bi1 => Bi Bi2 => Bi and I got the small cell; -------------------- R LATTICE,NONEQUIV.ATOMS: 1 166 R-3m MODE OF CALC=RELA unit=ang 8.591340 8.591340 11.207870 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 Bi1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 -------------------- And I got the DOS without a "gap" Dear Peter Blaha, Thank you for your comments, I did the bands with the HCP and I found that For the reduced cell the bands do not overlap in the Ef region (-6eV, +8eV) For the large cell the bands overlap and they try to avoid the crossing near Ef (-1Ev, +1eV), which could lead to the "gap" Saludos Pablo
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