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

[Wahid Kamal]

Dear Prof. Laurence Marks and Prof. P. Blaha
Problem resolved, thanks


Le lun. 23 janv. 2023 à 08:31, Peter Blaha <peter.blaha at tuwien.ac.at> a
écrit :

> 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
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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