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

[Chithra M Mathew]

How to use "touch .lcore"

On Mon, 23 Jan 2023 at 16:02, Wahid Kamal <kamal.wahhid at gmail.com> wrote:
>
> 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
>> WWW:   http://www.imc.tuwien.ac.at
>> -------------------------------------------------------------------------
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>
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-- 
--
Dr.Chithra M. Mathew
Assistant Professor
Dept of Physics
Nirmalagiri College, Kuthuparamba
670701