[Wien] Zero DOS
arlonni
foursea at 163.com
Sun May 17 16:03:41 CEST 2009
Dear everyone,
I found my case.outputt was very strange:
1.the energy emax=emin in "BAND LIMITS OF BAND"
2.the DOS is all zero
I am not sure it is the ghost-band that make things wrong.I don't find any QTL-B information in case.output2 or scf2. I need help. Thanks!
Best regards!
long-hua li
PbTe.outputt:
......
BAND LIMITS OF BAND 1 ARE -2.37055 -2.37055 ?? why emax=emin??
BAND LIMITS OF BAND 2 ARE -2.37055 -2.37055
BAND LIMITS OF BAND 3 ARE -2.37052 -2.37052
BAND LIMITS OF BAND 4 ARE -2.37052 -2.37052
BAND LIMITS OF BAND 5 ARE -2.37052 -2.37052
BAND LIMITS OF BAND 6 ARE -2.37052 -2.37052
BAND LIMITS OF BAND 7 ARE -2.37052 -2.37052
....
BAND LIMITS OF BAND997 ARE 1.67240 1.67240
BAND LIMITS OF BAND998 ARE 1.67240 1.67240
BAND LIMITS OF BAND999 ARE 1.67240 1.67240
BAND LIMITS OF BAND 0 ARE 1.67240 1.67240 ?? Why it has "0" band??
BAND LIMITS OF BAND 1 ARE 1.67240 1.67240
BAND LIMITS OF BAND 2 ARE 1.67314 1.67314
BAND LIMITS OF BAND 3 ARE 1.67314 1.67314
......
DOS in states/Ry
# ENERGY 0 total
smearing 1 0.398942274850643 2.00000000000000
-0.50000 0.00 0.0000
-0.49800 0.00 12.0000
-0.49600 0.00 12.0000
-0.49400 0.00 12.0000
-0.49200 0.00 12.0000
-0.49000 0.00 12.0000
-0.48800 0.00 18.0000
.... all is zero
PbTe.struct 2x2x2 supercell of PbTe (B1)struct
blebleble
P LATTICE,NONEQUIV. ATOMS 64
MODE OF CALC=RELA unit=bohr
24.415262 24.415262 24.415262 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Pb NPT= 781 R0=0.00000500 RMT= 3.0000 Z: 82.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Pb NPT= 781 R0=0.00000500 RMT= 3.0000 Z: 82.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Pb NPT= 781 R0=0.00000500 RMT= 3.0000 Z: 82.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
......................
PbTe.in2c:
TOT (TOT,FOR,QTL,EFG,FERMI)
-10.0 960.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
..........................
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