*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se6.0 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 2.079 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 6.00000 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=-1794.5662390742177 (Hartree) NormRD=4512.0029284666161 SCF= 2 Eeigen=-1694.9411368877250 (Hartree) NormRD=4943.6566123515559 SCF= 3 Eeigen=-1695.0158147916736 (Hartree) NormRD=4933.3515384561115 SCF= 4 Eeigen=-1674.7249445296070 (Hartree) NormRD=1161.2481078841772 SCF= 5 Eeigen=-1401.1302574189731 (Hartree) NormRD=195.2872195276557 SCF= 6 Eeigen=-1504.4859065609267 (Hartree) NormRD= 65.0008915207362 SCF= 7 Eeigen=-1377.5754735650587 (Hartree) NormRD= 6.7006243254071 SCF= 8 Eeigen=-1404.6655354968689 (Hartree) NormRD= 0.7985500870987 SCF= 9 Eeigen=-1394.5360644477996 (Hartree) NormRD= 0.1265283231569 SCF= 10 Eeigen=-1397.8254143929548 (Hartree) NormRD= 0.0168636656683 SCF= 11 Eeigen=-1396.4715410768979 (Hartree) NormRD= 0.0026326205965 SCF= 12 Eeigen=-1396.8811177965715 (Hartree) NormRD= 0.0003864295942 SCF= 13 Eeigen=-1396.6963685949891 (Hartree) NormRD= 0.0000587217626 SCF= 14 Eeigen=-1396.7472218758257 (Hartree) NormRD= 0.0000090567243 SCF= 15 Eeigen=-1396.7218924058336 (Hartree) NormRD= 0.0000013605862 SCF= 16 Eeigen=-1396.7283150685996 (Hartree) NormRD= 0.0000002142595 SCF= 17 Eeigen=-1396.7248169801637 (Hartree) NormRD= 0.0000000320322 SCF= 18 Eeigen=-1396.7256242034177 (Hartree) NormRD= 0.0000000050760 SCF= 19 Eeigen=-1396.7251977874118 (Hartree) NormRD= 0.0000000007509 SCF= 20 Eeigen=-1396.7252355931964 (Hartree) NormRD= 0.0000000001171 SCF= 21 Eeigen=-1396.7251939271462 (Hartree) NormRD= 0.0000000000336 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -451.4010461447764 n= 2 l= 0 -57.3216949702771 n= 2 l= 1 -51.5373872060985 n= 3 l= 0 -7.5151139971178 n= 3 l= 1 -5.5453329778841 n= 3 l= 2 -1.9667620206037 n= 4 l= 0 -0.5963490602429 n= 4 l= 1 -0.2232110680962 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1396.7251939271462 Ekin = 2389.2024272705080 EHart = 1030.6617965483642 Exc = -83.7203351993029 Eec = -5736.3438059236842 Etot = Ekin + EHart + Exc + Eec Etot = -2400.1999173041149 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.59522931266348 l mu 0 1 0.18791618901797 l mu 0 2 0.99267717553833 l mu 0 3 2.12834497502814 l mu 0 4 3.50055438267730 l mu 1 0 -0.22150980413125 l mu 1 1 0.36000320316778 l mu 1 2 1.21833669189522 l mu 1 3 2.41597514424197 l mu 1 4 3.90687488246651 l mu 2 0 0.20197864129643 l mu 2 1 0.74626840266929 l mu 2 2 1.68859121581976 l mu 2 3 3.00376563527832 l mu 2 4 4.65918763519230 l mu 3 0 0.52388166362452 l mu 3 1 1.24116026207322 l mu 3 2 2.27975701130241 l mu 3 3 3.67587791848548 l mu 3 4 5.42887713345414 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5