Try the following options Reduce RMT Reduce separation energy If it does not work, it means structure has some problem.
On Mon, Sep 14, 2015 at 3:40 PM, sikander Azam <sikander.physi...@gmail.com> wrote: > Dear All > I am doing initialization but I got the following problem, please help me > in this regard. > Sikander > > :WARNING: 2.424 Au CORE electrons leak out of MT-sphere !!!! > :WARNING: touch .lcore and run scf-cycle with core density > superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > > :WARNING: 2.424 Au CORE electrons leak out of MT-sphere !!!! > :WARNING: touch .lcore and run scf-cycle with core density > superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > > :WARNING: 2.424 Au CORE electrons leak out of MT-sphere !!!! > :WARNING: touch .lcore and run scf-cycle with core density > superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > > :WARNING: 1.239 Ag CORE electrons leak out of MT-sphere !!!! > :WARNING: touch .lcore and run scf-cycle with core density > superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > > :WARNING: 1.239 Ag CORE electrons leak out of MT-sphere !!!! > :WARNING: touch .lcore and run scf-cycle with core density > superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > LSTART ENDS > 1.399u 0.062s 0:06.52 22.2% 0+0k 2144+3168io 10pf+0w > WARNING: 2.424 Au CORE electrons leak out of MT-sphere !!!! > WARNING: 2.424 Au CORE electrons leak out of MT-sphere !!!! > WARNING: 2.424 Au CORE electrons leak out of MT-sphere !!!! > WARNING: 1.239 Ag CORE electrons leak out of MT-sphere !!!! > WARNING: 1.239 Ag CORE electrons leak out of MT-sphere !!!! > check case.outputst how much core charge leaks out > > > _______________________________________________ > 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 > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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