[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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