*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F5.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 9 max.ocupied.N 2 total.electron 9.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 6500 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Mixing.Weight 0.10000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.part.vps 1 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.10000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.00010 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-52.5621512164678 (Hartree) NormRD= 0.0008629467459 SCF= 2 Eeigen=-52.6744663531136 (Hartree) NormRD= 0.0000600949469 SCF= 3 Eeigen=-52.6736566097921 (Hartree) NormRD= 0.0000585829806 SCF= 4 Eeigen=-52.6418160223537 (Hartree) NormRD= 0.0000172821127 SCF= 5 Eeigen=-52.6155098991294 (Hartree) NormRD= 0.0000065221435 SCF= 6 Eeigen=-52.5968930915720 (Hartree) NormRD= 0.0000029762888 SCF= 7 Eeigen=-52.5901120383875 (Hartree) NormRD= 0.0000000570000 SCF= 8 Eeigen=-52.5873130300645 (Hartree) NormRD= 0.0000000212260 SCF= 9 Eeigen=-52.5880478823942 (Hartree) NormRD= 0.0000000098169 SCF= 10 Eeigen=-52.5871464515671 (Hartree) NormRD= 0.0000000067819 SCF= 11 Eeigen=-52.5878307013161 (Hartree) NormRD= 0.0000000045660 SCF= 12 Eeigen=-52.5872569174005 (Hartree) NormRD= 0.0000000030879 SCF= 13 Eeigen=-52.5877265963977 (Hartree) NormRD= 0.0000000020885 SCF= 14 Eeigen=-52.5873399178831 (Hartree) NormRD= 0.0000000014124 SCF= 15 Eeigen=-52.5876578194782 (Hartree) NormRD= 0.0000000009552 SCF= 16 Eeigen=-52.5873963716382 (Hartree) NormRD= 0.0000000006459 SCF= 17 Eeigen=-52.5876017311482 (Hartree) NormRD= 0.0000000003543 SCF= 18 Eeigen=-52.5875034828079 (Hartree) NormRD= 0.0000000000055 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.2002603621037 n= 2 l= 0 -1.0793304861925 n= 2 l= 1 -0.4056643572431 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.5875034828079 Ekin = 98.6250001673744 EHart = 49.6683506894722 Exc = -9.6350668470750 Eec = -237.8436121385166 Etot = Ekin + EHart + Exc + Eec Etot = -99.1853281287450 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.07900040441545 l mu 0 1 0.21952904705746 l mu 0 2 1.18485095986348 l mu 0 3 2.63344904129229 l mu 0 4 4.50800769343661 l mu 1 0 -0.40991980631196 l mu 1 1 0.39550458421578 l mu 1 2 1.41123949930251 l mu 1 3 2.94550545837162 l mu 1 4 4.97916240185891 l mu 2 0 0.53233001865315 l mu 2 1 1.41742993728873 l mu 2 2 2.72710320868469 l mu 2 3 4.41527839359332 l mu 2 4 6.65558300249439 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5