*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 2.079 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-233.3079555973898 (Hartree) NormRD= 0.1887626251002 SCF= 2 Eeigen=-233.1332813958185 (Hartree) NormRD= 0.1552547588164 SCF= 3 Eeigen=-233.0918063562849 (Hartree) NormRD= 0.1531176429960 SCF= 4 Eeigen=-230.1123370577622 (Hartree) NormRD= 0.0413313374240 SCF= 5 Eeigen=-228.6583933705324 (Hartree) NormRD= 0.0073683277128 SCF= 6 Eeigen=-228.3728823760637 (Hartree) NormRD= 0.0007229340025 SCF= 7 Eeigen=-228.2702569243516 (Hartree) NormRD= 0.0000388517478 SCF= 8 Eeigen=-228.2412904114829 (Hartree) NormRD= 0.0000013191865 SCF= 9 Eeigen=-228.2367726717756 (Hartree) NormRD= 0.0000000490897 SCF= 10 Eeigen=-228.2355152642790 (Hartree) NormRD= 0.0000000026141 SCF= 11 Eeigen=-228.2357191507463 (Hartree) NormRD= 0.0000000007824 SCF= 12 Eeigen=-228.2353007609781 (Hartree) NormRD= 0.0000000001124 SCF= 13 Eeigen=-228.2353958057135 (Hartree) NormRD= 0.0000000000008 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -88.0890264571366 n= 2 l= 0 -7.7275277474802 n= 2 l= 1 -5.7317272295000 n= 3 l= 0 -0.6177134596081 n= 3 l= 1 -0.2441242750658 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -228.2353958057135 Ekin = 398.6764235154157 EHart = 177.6130114548199 Exc = -24.2525093607456 Eec = -950.0801286569009 Etot = Ekin + EHart + Exc + Eec Etot = -398.0432030474109 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.61633319830354 l mu 0 1 0.17478919536463 l mu 0 2 0.95159725182370 l mu 0 3 2.08035901678576 l mu 0 4 3.49804127670097 l mu 1 0 -0.24258587395303 l mu 1 1 0.32549912253118 l mu 1 2 1.13311043503805 l mu 1 3 2.27691679736452 l mu 1 4 3.72557222166879 l mu 2 0 0.19912135701732 l mu 2 1 0.64405508061532 l mu 2 2 1.42934576795800 l mu 2 3 2.54703134762257 l mu 2 4 3.99544736529703 l mu 3 0 0.54639405947393 l mu 3 1 1.27937723028792 l mu 3 2 2.30809133007971 l mu 3 3 3.65846508826098 l mu 3 4 5.33640279782830 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5