*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S5.5 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 2.015 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 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=-233.3888311733536 (Hartree) NormRD= 0.1911318321350 SCF= 2 Eeigen=-233.2140789471916 (Hartree) NormRD= 0.1572799976540 SCF= 3 Eeigen=-233.1705902812414 (Hartree) NormRD= 0.1551005960176 SCF= 4 Eeigen=-230.0660378597714 (Hartree) NormRD= 0.0418160009367 SCF= 5 Eeigen=-228.4737933576467 (Hartree) NormRD= 0.0074756968685 SCF= 6 Eeigen=-228.1125818543679 (Hartree) NormRD= 0.0007472355879 SCF= 7 Eeigen=-228.0018384778918 (Hartree) NormRD= 0.0000416750682 SCF= 8 Eeigen=-227.9664268727537 (Hartree) NormRD= 0.0000013922872 SCF= 9 Eeigen=-227.9618789795195 (Hartree) NormRD= 0.0000000538200 SCF= 10 Eeigen=-227.9601156529404 (Hartree) NormRD= 0.0000000023501 SCF= 11 Eeigen=-227.9602798119149 (Hartree) NormRD= 0.0000000002131 SCF= 12 Eeigen=-227.9599966790496 (Hartree) NormRD= 0.0000000000303 SCF= 13 Eeigen=-227.9600078470256 (Hartree) NormRD= 0.0000000000191 SCF= 14 Eeigen=-227.9600081921848 (Hartree) NormRD= 0.0000000000157 SCF= 15 Eeigen=-227.9600082355330 (Hartree) NormRD= 0.0000000000156 SCF= 16 Eeigen=-227.9600082787976 (Hartree) NormRD= 0.0000000000156 SCF= 17 Eeigen=-227.9600083219770 (Hartree) NormRD= 0.0000000000155 SCF= 18 Eeigen=-227.9600083650710 (Hartree) NormRD= 0.0000000000155 SCF= 19 Eeigen=-227.9600084080794 (Hartree) NormRD= 0.0000000000154 SCF= 20 Eeigen=-227.9600084510018 (Hartree) NormRD= 0.0000000000154 SCF= 21 Eeigen=-227.9600084938414 (Hartree) NormRD= 0.0000000000153 SCF= 22 Eeigen=-227.9600085365972 (Hartree) NormRD= 0.0000000000153 SCF= 23 Eeigen=-227.9600085792671 (Hartree) NormRD= 0.0000000000153 SCF= 24 Eeigen=-227.9600086218541 (Hartree) NormRD= 0.0000000000152 SCF= 25 Eeigen=-227.9600086643567 (Hartree) NormRD= 0.0000000000152 SCF= 26 Eeigen=-227.9600087067758 (Hartree) NormRD= 0.0000000000151 SCF= 27 Eeigen=-227.9600087491102 (Hartree) NormRD= 0.0000000000151 SCF= 28 Eeigen=-227.9600087913621 (Hartree) NormRD= 0.0000000000150 SCF= 29 Eeigen=-227.9600088335315 (Hartree) NormRD= 0.0000000000150 SCF= 30 Eeigen=-227.9600088756173 (Hartree) NormRD= 0.0000000000149 SCF= 31 Eeigen=-227.9600089176166 (Hartree) NormRD= 0.0000000000149 SCF= 32 Eeigen=-227.9600089595380 (Hartree) NormRD= 0.0000000000148 SCF= 33 Eeigen=-227.9600090013746 (Hartree) NormRD= 0.0000000000148 SCF= 34 Eeigen=-227.9600090431264 (Hartree) NormRD= 0.0000000000147 SCF= 35 Eeigen=-227.9600090847975 (Hartree) NormRD= 0.0000000000147 SCF= 36 Eeigen=-227.9600091263885 (Hartree) NormRD= 0.0000000000146 SCF= 37 Eeigen=-227.9600091678949 (Hartree) NormRD= 0.0000000000146 SCF= 38 Eeigen=-227.9600092093182 (Hartree) NormRD= 0.0000000000145 SCF= 39 Eeigen=-227.9600092506637 (Hartree) NormRD= 0.0000000000145 SCF= 40 Eeigen=-227.9600092919236 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -88.0683201246837 n= 2 l= 0 -7.7087137810219 n= 2 l= 1 -5.7127860237804 n= 3 l= 0 -0.6047499303153 n= 3 l= 1 -0.2299313692998 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -227.9600092919236 Ekin = 398.7672954073082 EHart = 177.8781803022305 Exc = -24.2725361931558 Eec = -950.3999494574476 Etot = Ekin + EHart + Exc + Eec Etot = -398.0270099410648 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.60341472275309 l mu 0 1 0.25412757013923 l mu 0 2 1.21302507815043 l mu 0 3 2.57390958304079 l mu 0 4 4.24934385175444 l mu 1 0 -0.22832916701238 l mu 1 1 0.42925035064695 l mu 1 2 1.41645750111865 l mu 1 3 2.79571717244101 l mu 1 4 4.52983994824260 l mu 2 0 0.23557502073010 l mu 2 1 0.77642510725489 l mu 2 2 1.72878080118646 l mu 2 3 3.08196087449217 l mu 2 4 4.83670726473781 l mu 3 0 0.64972137973517 l mu 3 1 1.52722714641105 l mu 3 2 2.76769327739375 l mu 3 3 4.40100416444849 l mu 3 4 6.42742214306346 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5