[Wien] Zero DOS

[James Enterkin]

How many k-points are you using?
I had a similar problem recently, where the emax=emin and I was unable to
calculate the DOS.  The reason my emax=emin was because I was using only 1
k-point (due to the large size of the structure).  With emin=emax, everywere
TETRA sampled, there was simply no band.

Does anyone have any tricks to work around this and calculate the DOS if
emin=emax?

Thanks,

Jim


2009/5/17 arlonni <foursea at 163.com>

> 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  120000
>  -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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-- 
James A. Enterkin
j-enterkin at northwestern.edu
Ph.D. Candidate, Inorganic Chemistry
K.R. Poeppelmeier and L.D. Marks Research Groups
Northwestern University, 2145 Sheridan Rd., Evanston, IL, 60208
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