Dear Prof. Laurence Marks and Prof. P. Blaha Problem resolved, thanks
Le lun. 23 janv. 2023 à 08:31, Peter Blaha <[email protected]> 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 > > > > _______________________________________________ > > Wien mailing list > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: [email protected] WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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