[Wien] nnn error in lapw1

[Peter Blaha]

> I recently reran a Wien2k_01 calculation using Wien2k_04 (after using
> 100atomfix). In Wien2k_01 the calculation ran fine, however using Wien2k_04,
> lapw1c crashes immediately with the following error message
> 
> 'NN' - nnn too small
> 
> This occurs both for wien2k compiled using ifc70 / mkl60 as well as when using
> --------- N in diamond 64 (2x2x2 fcc) with wien2k
> P                           20
>             RELA
> 13.206546 13.206546 13.206546 90.000000 90.000000 90.000000
> ATOM  -1: X= 0.0000000 Y= 0.0000000 Z= 0.0000000
>          MULT= 1          ISPLIT= 4
> C          NPT=  781  R0=.000100000 RMT=   1.38000   Z:   6.00000
> LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
>                     0.4082483 0.7071068 0.5773503
>                    -0.8164966 0.0000000 0.5773503
> ATOM  -2: X= 0.0002972 Y= 0.4998519 Z= 0.0002972
>          MULT= 3          ISPLIT= 8
>      -2: X= 0.4998519 Y= 0.0002972 Z= 0.0002972
>      -2: X= 0.0002972 Y= 0.0002972 Z= 0.4998519

Check your struct file! At least the one above is not valid.
The atomic positions of the equivalent atoms (after MULT) are shifted to
the left!

PS: Upgrade mkl60 to 70, it's significant faster (and free).

                                      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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