How to use "touch .lcore" On Mon, 23 Jan 2023 at 16:02, Wahid Kamal <kamal.wah...@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.bl...@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 >> > >> > _______________________________________________ >> > Wien mailing list >> > Wien@zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > SEARCH the MAILING-LIST at: >> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> -- >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 >> Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at >> ------------------------------------------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-- -- Dr.Chithra M. Mathew Assistant Professor Dept of Physics Nirmalagiri College, Kuthuparamba 670701 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
