[Wien] incorrect DOS

[Manish Singh]

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
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: totalDOS.txt
Url: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080221/2ca1fbc6/totalDOS.txt