[Wien] incorrect DOS

[Hong Jiang]

Hi Manish,
I think there is no problem with your DOS of HfO2. The band near -10 eV 
should be the  band corresponding to f-states. Most of published data 
about HfO2 are obtained from pseudo-potential calculations in which 
fully filled f-states are treated as core states. I think this is 
actually a big advantage of all-electron codes like Wien2k in which both 
extended and highly localized states can be treated at the same footing.
  Hong

Manish Singh wrote:
> Dear Wien2k users,
>
>  I am trying to calculate the total-DOS of monoclinic HfO2 using Wien2k
>  (version WIEN2k_06.1) to compare it with results of Jaffe et al,
>  Physical Review B 72, 144107 (2005)
>  http://dx.doi.org/10.1103/PhysRevB.72.144107
>
>  The total-DOS I obtained (attached) strangely shows a band near -10 eV
>  which does not agree with any published data.
>  Could anyone please help me figure out where I might have gone wrong?
>
>  I used PBE-GGA, RMT =7 and the following struct file:
>
>  m-hfo2
>  P   LATTICE,NONEQUIV.ATOMS:  314_P21/c
>  MODE OF CALC=RELA unit=bohr
>   9.762807  9.870824 10.104799 90.000000 99.220000 90.000000
>  ATOM  -1: X=0.27689045 Y=0.04112103 Z=0.20793819
>           MULT= 4          ISPLIT= 8
>       -1: X=0.72310955 Y=0.95887897 Z=0.79206181
>       -1: X=0.72310955 Y=0.54112103 Z=0.29206181
>       -1: X=0.27689045 Y=0.45887897 Z=0.70793819
>  Hf1        NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 72.0
>  LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>  ATOM  -2: X=0.07039954 Y=0.33275216 Z=0.34609888
>           MULT= 4          ISPLIT= 8
>       -2: X=0.92960046 Y=0.66724784 Z=0.65390112
>       -2: X=0.92960046 Y=0.83275216 Z=0.15390112
>       -2: X=0.07039954 Y=0.16724784 Z=0.84609888
>  O 1        NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  8.0
>  LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>  ATOM  -3: X=0.44866640 Y=0.75781052 Z=0.47886379
>           MULT= 4          ISPLIT= 8
>       -3: X=0.55133360 Y=0.24218948 Z=0.52113621
>       -3: X=0.55133360 Y=0.25781052 Z=0.02113621
>       -3: X=0.44866640 Y=0.74218948 Z=0.97886379
>  O 2        NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  8.0
>  LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    4      NUMBER OF SYMMETRY OPERATIONS
>  -1 0 0 0.0000000
>   0-1 0 0.0000000
>   0 0-1 0.0000000
>        1
>   1 0 0 0.0000000
>   0 1 0 0.0000000
>   0 0 1 0.0000000
>        2
>  -1 0 0 0.0000000
>   0 1 0 0.5000000
>   0 0-1 0.5000000
>        3
>   1 0 0 0.0000000
>   0-1 0 0.5000000
>   0 0 1 0.5000000
>        4
>
>  Regards,
>  Manish
>   
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>
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