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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