*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se6.5 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 2.140 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 6.50000 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=-1794.5772750163371 (Hartree) NormRD=4511.8803038100359 SCF= 2 Eeigen=-1694.9585188233618 (Hartree) NormRD=4943.6007544076247 SCF= 3 Eeigen=-1695.0331825132494 (Hartree) NormRD=4933.2954811223208 SCF= 4 Eeigen=-1674.7413411910206 (Hartree) NormRD=1161.3681358094236 SCF= 5 Eeigen=-1401.1242182290971 (Hartree) NormRD=195.2825759689152 SCF= 6 Eeigen=-1504.8663820915140 (Hartree) NormRD= 65.0683348569788 SCF= 7 Eeigen=-1377.6263052269660 (Hartree) NormRD= 6.7296804166806 SCF= 8 Eeigen=-1405.2806822740647 (Hartree) NormRD= 0.8025858565714 SCF= 9 Eeigen=-1394.8599987494488 (Hartree) NormRD= 0.1283012183577 SCF= 10 Eeigen=-1398.3025518673410 (Hartree) NormRD= 0.0171085167122 SCF= 11 Eeigen=-1396.8811545794827 (Hartree) NormRD= 0.0026892327306 SCF= 12 Eeigen=-1397.3248850970654 (Hartree) NormRD= 0.0003949462019 SCF= 13 Eeigen=-1397.1264203230123 (Hartree) NormRD= 0.0000602927571 SCF= 14 Eeigen=-1397.1843107910072 (Hartree) NormRD= 0.0000093093118 SCF= 15 Eeigen=-1397.1563939176251 (Hartree) NormRD= 0.0000013963040 SCF= 16 Eeigen=-1397.1639994568959 (Hartree) NormRD= 0.0000002202945 SCF= 17 Eeigen=-1397.1600834969370 (Hartree) NormRD= 0.0000000328090 SCF= 18 Eeigen=-1397.1610829460619 (Hartree) NormRD= 0.0000000052128 SCF= 19 Eeigen=-1397.1606087096484 (Hartree) NormRD= 0.0000000007614 SCF= 20 Eeigen=-1397.1606557104883 (Hartree) NormRD= 0.0000000001181 SCF= 21 Eeigen=-1397.1606099869855 (Hartree) NormRD= 0.0000000000328 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -451.4172816975573 n= 2 l= 0 -57.3353547047796 n= 2 l= 1 -51.5510296548395 n= 3 l= 0 -7.5281046405534 n= 3 l= 1 -5.5584467740345 n= 3 l= 2 -1.9795373642844 n= 4 l= 0 -0.6060638560116 n= 4 l= 1 -0.2336919932734 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1397.1606099869855 Ekin = 2389.1257321975127 EHart = 1030.2499852981844 Exc = -83.7053611896550 Eec = -5735.8985217273630 Etot = Ekin + EHart + Exc + Eec Etot = -2400.2281654213207 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.60491752391677 l mu 0 1 0.12933027024046 l mu 0 2 0.79145837729131 l mu 0 3 1.75120764803226 l mu 0 4 2.93786938788203 l mu 1 0 -0.23204745357144 l mu 1 1 0.27697906738659 l mu 1 2 0.98795581535221 l mu 1 3 1.99473981405004 l mu 1 4 3.26153621696201 l mu 2 0 0.17009287174968 l mu 2 1 0.61857153258323 l mu 2 2 1.39885069457354 l mu 2 3 2.49508275978455 l mu 2 4 3.88597444437208 l mu 3 0 0.44795086727383 l mu 3 1 1.05503195774194 l mu 3 2 1.92457104094505 l mu 3 3 3.08866133998889 l mu 3 4 4.55383866881751 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5