99% certain that you have an error in your lattice parameters, confusing Angstroms and Atomic Units. You probably have RMTs of about 1.2 because you used 4.0 au for the lattice parameter.
On Mon, Sep 14, 2015 at 7:40 AM, 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 > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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