[Wien] AFM calculation for NiO

[Peter Blaha]

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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>


                                      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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