[Wien] incorrect DOS

[Manish Singh]

Thanks for your reply, Hong.

I checked the partial DOS and you are right; this band at -10 eV is from Hf
f states.

But I need some help to understand this:
If I understand it correctly, there can be only one correct DOS. 
So which one would it be: - the one from pseudopotential calculations or the
one calculated using Wien2k?

Or in other words, should there be a band from the f states at -10 eV in
this case or not?


Regards,
Manish

> -----Original Message-----
> From: wien-bounces at zeus.theochem.tuwien.ac.at 
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of 
> Hong Jiang
> Sent: Thursday, February 21, 2008 1:48 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] incorrect DOS
> 
> 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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