[Wien] Mixer error "NEC01 charge leakage too large"

[Peter Blaha]

It could be it is some input error.

You cannot just modify case.incup/dn, but must also adapt case.in1 and in2.
In the scf file, also the integral over the core density are given. Are 
you getting the expected results ?

Of course, putting the 3d electrons into the core will lead to some core 
leakage and for small spheres it could be too much and trigger the error 
in mixer. In such a case, .lcore may help.

Am 22.01.2023 um 23:21 schrieb Wahid Kamal:
> Hi,
> I wanted to use the method described by G. Madsen and P. Novak to 
> estimate Hubbard term, but after changing case.incup/dn the calculation 
> stops with "NEC01 charge leakage too large" error (using WIEN21)
> Using the old version of mixer (wien19), the calculation works without 
> problem, it only happens with the new versions .How to correct this problem.
> Sincerely
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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