*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S5.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 16 max.ocupied.N 3 total.electron 16.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 30 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000010000000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.76000 local.origin.ratio 2.50000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.30000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-232.3650823173998 (Hartree) NormRD= 0.0228652559655 SCF= 2 Eeigen=-232.1945855676662 (Hartree) NormRD= 0.0152337149406 SCF= 3 Eeigen=-232.1734126644001 (Hartree) NormRD= 0.0150620978400 SCF= 4 Eeigen=-230.3050522101825 (Hartree) NormRD= 0.0042318154469 SCF= 5 Eeigen=-228.7595490529679 (Hartree) NormRD= 0.0011990728594 SCF= 6 Eeigen=-227.7997435036166 (Hartree) NormRD= 0.0004547468600 SCF= 7 Eeigen=-227.4016239538654 (Hartree) NormRD= 0.0000319184821 SCF= 8 Eeigen=-227.3680782500181 (Hartree) NormRD= 0.0000011739976 SCF= 9 Eeigen=-227.3398397209934 (Hartree) NormRD= 0.0000002096918 SCF= 10 Eeigen=-227.3435630550358 (Hartree) NormRD= 0.0000000255454 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -87.8033605832780 n= 2 l= 0 -7.6658268106248 n= 2 l= 1 -5.7134362044001 n= 3 l= 0 -0.6009560467018 n= 3 l= 1 -0.2306647368565 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -227.3435630550358 Ekin = 395.6025600417619 EHart = 177.4529474888318 Exc = -24.1971778608235 Eec = -945.8681951281176 Etot = Ekin + EHart + Exc + Eec Etot = -397.0098654583474 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.60005358763335 l mu 0 1 0.25355832256612 l mu 0 2 1.19808348828879 l mu 0 3 2.50327077741039 l mu 0 4 4.07834492564364 l mu 1 0 -0.22929627645351 l mu 1 1 0.42921906543697 l mu 1 2 1.41665335615823 l mu 1 3 2.79492044921756 l mu 1 4 4.52701106454245 l mu 2 0 0.28460495525454 l mu 2 1 0.94887994636559 l mu 2 2 2.06937482132858 l mu 2 3 3.62305181232683 l mu 2 4 5.57036079371886 l mu 3 0 0.64996959168827 l mu 3 1 1.53045948684500 l mu 3 2 2.78475797996222 l mu 3 3 4.45175331401957 l mu 3 4 6.53211813164122 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5