[Wien] DOS is empty and bandranges are zero

[Peter Blaha]

Your outputt file says, you are using ONLY   ONE k-point !!

Maybe you entered 10 k-points for the total BZ, but symmetry reduces this
to a single k-point ?

> I am running WIEN2k_04.10 (Release 8/10/2004) on a Red Har Linux system
> using the precompiled binaries. I want to calculate and plot the
> bandstructure and DOS of my case, which is a hypothetical AF NiO
> structure. I am running the scf cycle with runsp_lapw (no extra
> switches). XC-potential: 'GGA of Perdew-Burke-Ernzerhof 96' size of
> k-mesh: 10 k-points.
> 
> I can initialize my case and run it to self-consistency without getting
> any warnings or error messages. Wien2k finds the Fermi energy and
> produces a plausible bandstructure in the GAMMA-X direction. I have
> flipped the spin up and dn populations case.inst for the start density
> and :MMTOT is converging towards zero as expected. However, when I try
> to plot DOS it is completely empty (zero everywhere). And when I look in
> case.output2(up/dn) I find that the bandranges for all bands are zero,
> i.e. emax = emin for all bands. How is this possible when there is a lot
> of dispersion in the plot produced by spaghetti? I have not made any
> changes to the default case.in1 or case.in2 pruduced during the
> initializing sequence. My guess is that something is wrong with one or
> both of these input files. Or could it be that am I using too few k-points?
> 
> Below I attach the relevant input and output files (case.struct,
> case.in1, case.in2, case.output2up, case.outputtup)
> 
> Thanks for your replies!
> 
> Any suggestions are welcome! Please let me know if you need more
> information from me (like case.scf, case.outputsp or other files  ...)
> to understand this problem.
> 
> Best regards,
> Thomas Claesson
> case.outputtup:
> 
> 
>  Title
> 
>  IAV                         :  0
>  NPRINT                      :  1
>   5 CASES FOR DOS            :  ATOM   L
>  CASE 1 :   ATOM NUMBER  0   COLUMN READ  0   DOSTYPE=total
>  CASE 2 :   ATOM NUMBER  1   COLUMN READ  1   DOSTYPE=Atom1
>  CASE 3 :   ATOM NUMBER  2   COLUMN READ  1   DOSTYPE=Atom1
>  CASE 4 :   ATOM NUMBER  3   COLUMN READ  1   DOSTYPE=Atom1
>  CASE 5 :   ATOM NUMBER  4   COLUMN READ  1   DOSTYPE=Atom2
> 
>  iO
>  LATTICE CONST.= 9.6743011.17100 5.58550   FERMI ENERGY=   0.48990
>   EMAX reduced due to lower HIGHEST BAND-minimum
>  EMIN, DE, EMAX              :  -0.50000   0.00200   1.36432
> 
>   EMIN=  -0.50000 EMAX=   1.36432 EFACTR=    499.99996948 ESTEP =   0.00200
>  ENERGY BAND    1 THROUGH   58 ENERGY CHANNEL:    1   TO  933
>  NUMBER OF K-POINTS:           1
>  NUMBER OF TETRAHEDRONS:           1


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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