[Wien] AFM calculation for NiO

[Ye Zhu]

Thanks for advice. Actually I already tried spin polarization
calculation. I hope to use LDA+U method to get a precise description of
DOS for NiO. However, the problem is that I found when I changed the
value of U from 0.59 to 0.456 Ry(8 ev to 6 ev) there was no observable
difference between the results of two calculations, which is
inconsistent with the literatures. Also the band gap is too small as
compared to experimental value. I used both afm supercell and fcc unit
cell, with 1000 k-points (110 inequivalent k-points), RKmax=7, Gmax=14,
and LDA+U (SIC) method. Is there any possible reason to make U an
insensitive parameter? Thanks a lot. 



> You have probably an old version of afminput.
> 
> Anyway, I recommend for the beginning always to use a regular
> runsp_lapw
> calculation (with interchanged spins in case.inst).
> 
> 
> > Many thanks for all information about NiO structure. I am trying
> AFM
> > calculation now. However, there is always an error in "x afminput
> -up"
> > as shown below:
> >
> > NO MATCH: atoms  3/  3   L=  0   M=  0   0.117480272E+01
> >   0.143794146E+01
> >  Do you want them to be identical ? (y/n)
> > Now checking the K-vectors:
> > forrtl: error (72): floating overflow
> >    0: __FINI_00_remove_gp_range [0x3ff81a6de38]
> >    1: __FINI_00_remove_gp_range [0x3ff81a76a20]
> >    2: __FINI_00_remove_gp_range [0x3ff800d59a0]
> >    3: __FINI_00_remove_gp_range [0x3ff80249ae4]
> >    4: __FINI_00_remove_gp_range [0x3ff80249094]
> >    5: __FINI_00_remove_gp_range [0x3ff80272630]
> >    6: afminput_ [afminput.f: 350, 0x1200057c0]
> >    7: main [for_main.c: 203, 0x120006ddc]
> >    8: __start [0x120002238]
> > Abort process
> > 0.02u 0.02s 0:00 50% 0+4k 3+5io 0pf+0w
> >
> > Does anyone know what this error mean? Thanks a lot.
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
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> >
> 
> 
>                                       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:
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