[Wien] incorrect DOS
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.be
Tue Feb 26 20:34:22 CET 2008
If a state is in the core (as the 4f of Hf in a pseudopotential
calculation, or as the 1s of Hf in wien2k), it is automatically
dispersion-free. In a DOS, it would show up as a delta-function at the
eigenvalue of this state. A DOS picture usually shows the valence
states only, precisely because there is not too much interesting to
show about these infinitely narrow core states. If you would plot the
complete DOS -- from the 1s electron up to the last valence states --
you would see delta-functions at deep energies, and gradually more
dispersed states as you approach the Fermi energy. The 4f core state
in a pseudopotential calculation would be a delta function near -10
eV. That is in agreement with the more precise result from wien2k,
where this state is a valence state, narrow in a DOS plot, but not
infinitely narrow as in the pseudopotential case.
Stefaan
Quoting Manish Singh <msingh9 at uic.edu>:
> 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
>> >
>> >
>> --------------------------------------------------------------
>> ----------
>> >
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
--
Stefaan Cottenier
Computational Materials Engineering (CME) &
Center for Computational Engineering Science (CCES)
RWTH Aachen University
Mauerstrasse 5
DE-52064 Aachen
Germany
e-mail: stefaan.cottenier at fys.kuleuven.be (preferred)
cottenier at ghi.rwth-aachen.de (avoid)
Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
More information about the Wien
mailing list