*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 20 max.ocupied.N 4 total.electron 20.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.485 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.70000 local.origin.ratio 3.30000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-404.2945709380467 (Hartree) NormRD= 0.8513043476893 SCF= 2 Eeigen=-403.8564152533368 (Hartree) NormRD= 0.7716606713601 SCF= 3 Eeigen=-403.8546764270687 (Hartree) NormRD= 0.7547687732835 SCF= 4 Eeigen=-403.7733347219423 (Hartree) NormRD= 0.1867912540950 SCF= 5 Eeigen=-403.5715890515837 (Hartree) NormRD= 0.0206748699693 SCF= 6 Eeigen=-403.4674016515850 (Hartree) NormRD= 0.0013249701760 SCF= 7 Eeigen=-403.4460598157958 (Hartree) NormRD= 0.0000565306537 SCF= 8 Eeigen=-403.4399500305010 (Hartree) NormRD= 0.0000019695041 SCF= 9 Eeigen=-403.4393240641186 (Hartree) NormRD= 0.0000000707494 SCF= 10 Eeigen=-403.4389687177222 (Hartree) NormRD= 0.0000000024637 SCF= 11 Eeigen=-403.4389819600630 (Hartree) NormRD= 0.0000000000952 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -144.7000348111501 n= 2 l= 0 -15.1833207634527 n= 2 l= 1 -12.3010486899136 n= 3 l= 0 -1.7151766393873 n= 3 l= 1 -1.0266730527318 n= 4 l= 0 -0.1377935381050 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -403.4389819600630 Ekin = 681.8540353800781 EHart = 286.6660034634693 Exc = -34.3290915276697 Eec = -1613.2129397470146 Etot = Ekin + EHart + Exc + Eec Etot = -679.0219924311368 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.71362996143928 l mu 0 1 -0.13903911401839 l mu 0 2 0.09077191410638 l mu 0 3 0.40226292125558 l mu 0 4 0.84305227259584 l mu 1 0 -1.02408816099621 l mu 1 1 -0.04200280594799 l mu 1 2 0.16831697645802 l mu 1 3 0.49941400598470 l mu 1 4 0.95537325586351 l mu 2 0 -0.07054083361640 l mu 2 1 0.09353400189266 l mu 2 2 0.33440706104318 l mu 2 3 0.69358717376386 l mu 2 4 1.16817955557314 l mu 3 0 0.16096422453794 l mu 3 1 0.41217448567609 l mu 3 2 0.76457930186087 l mu 3 3 1.21448946108194 l mu 3 4 1.76493635671237 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5