*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se5.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 34 max.ocupied.N 4 total.electron 34.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 7000 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 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.84000 local.origin.ratio 2.00000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.20000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 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=-1794.5419313077464 (Hartree) NormRD=4512.6973753503671 SCF= 2 Eeigen=-1694.9028485334711 (Hartree) NormRD=4943.7782025700326 SCF= 3 Eeigen=-1694.9775465397188 (Hartree) NormRD=4933.4721467449526 SCF= 4 Eeigen=-1674.6850614212615 (Hartree) NormRD=1161.5793705981926 SCF= 5 Eeigen=-1401.1859128841215 (Hartree) NormRD=195.1020650881663 SCF= 6 Eeigen=-1503.4111646342478 (Hartree) NormRD= 64.8565347478329 SCF= 7 Eeigen=-1377.0991818542261 (Hartree) NormRD= 6.6201962717216 SCF= 8 Eeigen=-1402.2379870538912 (Hartree) NormRD= 0.7828190529272 SCF= 9 Eeigen=-1392.8923680616501 (Hartree) NormRD= 0.1217399726810 SCF= 10 Eeigen=-1395.7760669883730 (Hartree) NormRD= 0.0162758343107 SCF= 11 Eeigen=-1394.5878586437127 (Hartree) NormRD= 0.0025086280010 SCF= 12 Eeigen=-1394.9183938465044 (Hartree) NormRD= 0.0003695077573 SCF= 13 Eeigen=-1394.7627001274368 (Hartree) NormRD= 0.0000559548968 SCF= 14 Eeigen=-1394.7999696609454 (Hartree) NormRD= 0.0000086454941 SCF= 15 Eeigen=-1394.7793612131925 (Hartree) NormRD= 0.0000013026437 SCF= 16 Eeigen=-1394.7835389501183 (Hartree) NormRD= 0.0000002048089 SCF= 17 Eeigen=-1394.7807783516005 (Hartree) NormRD= 0.0000000308568 SCF= 18 Eeigen=-1394.7812307058766 (Hartree) NormRD= 0.0000000048761 SCF= 19 Eeigen=-1394.7808584471311 (Hartree) NormRD= 0.0000000007373 SCF= 20 Eeigen=-1394.7809045643805 (Hartree) NormRD= 0.0000000001165 SCF= 21 Eeigen=-1394.7808672414767 (Hartree) NormRD= 0.0000000000345 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -451.3334360064439 n= 2 l= 0 -57.2611359648343 n= 2 l= 1 -51.4766907140572 n= 3 l= 0 -7.4568058350756 n= 3 l= 1 -5.4867972094019 n= 3 l= 2 -1.9092960428926 n= 4 l= 0 -0.5533618801523 n= 4 l= 1 -0.1743749746958 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1394.7808672414767 Ekin = 2389.5873145695728 EHart = 1032.5227772419323 Exc = -83.7892881788906 Eec = -5738.4158595547487 Etot = Ekin + EHart + Exc + Eec Etot = -2400.0950559221342 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.55225040776415 l mu 0 1 0.41283978977091 l mu 0 2 1.64981696361762 l mu 0 3 3.26456971668814 l mu 0 4 5.15056909976772 l mu 1 0 -0.17236793133123 l mu 1 1 0.65482019981691 l mu 1 2 1.96382318776495 l mu 1 3 3.72073144263565 l mu 1 4 5.86283923072628 l mu 2 0 0.31326514042223 l mu 2 1 1.16852202013044 l mu 2 2 2.62224045689086 l mu 2 3 4.60498831959226 l mu 2 4 7.03333884616495 l mu 3 0 0.75789224363793 l mu 3 1 1.82212639487995 l mu 3 2 3.40096951653677 l mu 3 3 5.52321281981931 l mu 3 4 8.14512204536550 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5