[Wien] state normalization problem violates correct spin expectation value :: modified w2w code

[Peter Blaha]

So this was the main effect !

Note, that with a default case.in1 your lmax is 10.

And you may check if there is something similar in lapwso ??



On 02/23/2017 03:06 PM, Martin Gmitra wrote:
> Thank you very much for your advice!
>
> I have changed the parameter LMAX2 to 12 (before was 5) in modules.F
> which leads to improvement in three orders:
>
> <n, K | n, K> = 0.999999992267
> compared to the previous value of 0.999990071859
>
> More hints are very welcome.
>
> Best regards,
> Martin
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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