*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ne8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 10 max.ocupied.N 2 total.electron 10.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 2.50000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.06000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-66.1605427539951 (Hartree) NormRD= 0.0006703771342 SCF= 2 Eeigen=-66.2495624877416 (Hartree) NormRD= 0.0001948217611 SCF= 3 Eeigen=-66.2497429304744 (Hartree) NormRD= 0.0001935701003 SCF= 4 Eeigen=-66.2777304037903 (Hartree) NormRD= 0.0000496350159 SCF= 5 Eeigen=-66.2936657073322 (Hartree) NormRD= 0.0000083849033 SCF= 6 Eeigen=-66.2972128671893 (Hartree) NormRD= 0.0000020453897 SCF= 7 Eeigen=-66.2959269016691 (Hartree) NormRD= 0.0000005205673 SCF= 8 Eeigen=-66.2940305903481 (Hartree) NormRD= 0.0000000713376 SCF= 9 Eeigen=-66.2935607136410 (Hartree) NormRD= 0.0000000050523 SCF= 10 Eeigen=-66.2932029718837 (Hartree) NormRD= 0.0000000003684 SCF= 11 Eeigen=-66.2932595109797 (Hartree) NormRD= 0.0000000001161 SCF= 12 Eeigen=-66.2932216478112 (Hartree) NormRD= 0.0000000000119 SCF= 13 Eeigen=-66.2932203019790 (Hartree) NormRD= 0.0000000000103 SCF= 14 Eeigen=-66.2932202656390 (Hartree) NormRD= 0.0000000000737 SCF= 15 Eeigen=-66.2932201411708 (Hartree) NormRD= 0.0000000000733 SCF= 16 Eeigen=-66.2932200169901 (Hartree) NormRD= 0.0000000000729 SCF= 17 Eeigen=-66.2932198930959 (Hartree) NormRD= 0.0000000000725 SCF= 18 Eeigen=-66.2932197694877 (Hartree) NormRD= 0.0000000000722 SCF= 19 Eeigen=-66.2932196461655 (Hartree) NormRD= 0.0000000000718 SCF= 20 Eeigen=-66.2932195231275 (Hartree) NormRD= 0.0000000000715 SCF= 21 Eeigen=-66.2932194003735 (Hartree) NormRD= 0.0000000000711 SCF= 22 Eeigen=-66.2932192779027 (Hartree) NormRD= 0.0000000000707 SCF= 23 Eeigen=-66.2932191557148 (Hartree) NormRD= 0.0000000000704 SCF= 24 Eeigen=-66.2932190338088 (Hartree) NormRD= 0.0000000000700 SCF= 25 Eeigen=-66.2932189121836 (Hartree) NormRD= 0.0000000000697 SCF= 26 Eeigen=-66.2932187908392 (Hartree) NormRD= 0.0000000000693 SCF= 27 Eeigen=-66.2932186697753 (Hartree) NormRD= 0.0000000000690 SCF= 28 Eeigen=-66.2932185489900 (Hartree) NormRD= 0.0000000000686 SCF= 29 Eeigen=-66.2932184284837 (Hartree) NormRD= 0.0000000000683 SCF= 30 Eeigen=-66.2932183082550 (Hartree) NormRD= 0.0000000000679 SCF= 31 Eeigen=-66.2932181883037 (Hartree) NormRD= 0.0000000000676 SCF= 32 Eeigen=-66.2932180686290 (Hartree) NormRD= 0.0000000000673 SCF= 33 Eeigen=-66.2932179492301 (Hartree) NormRD= 0.0000000000669 SCF= 34 Eeigen=-66.2932178301067 (Hartree) NormRD= 0.0000000000666 SCF= 35 Eeigen=-66.2932177112582 (Hartree) NormRD= 0.0000000000663 SCF= 36 Eeigen=-66.2932175926832 (Hartree) NormRD= 0.0000000000659 SCF= 37 Eeigen=-66.2932174743815 (Hartree) NormRD= 0.0000000000656 SCF= 38 Eeigen=-66.2932173563529 (Hartree) NormRD= 0.0000000000653 SCF= 39 Eeigen=-66.2932172385957 (Hartree) NormRD= 0.0000000000649 SCF= 40 Eeigen=-66.2932171211100 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -30.3276806908650 n= 2 l= 0 -1.3245983101115 n= 2 l= 1 -0.4981098531928 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -66.2932171211100 Ekin = 127.6451867091576 EHart = 65.7653374639010 Exc = -11.7102355091057 Eec = -310.0195019100134 Etot = Ekin + EHart + Exc + Eec Etot = -128.3192132460604 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.32317332086079 l mu 0 1 0.03573614018815 l mu 0 2 0.33699131828763 l mu 0 3 0.84115069173033 l mu 0 4 1.52950408668274 l mu 1 0 -0.49492498332982 l mu 1 1 0.12581747802847 l mu 1 2 0.46114494081478 l mu 1 3 0.99978781951197 l mu 1 4 1.72990504153155 l mu 2 0 0.22773166801723 l mu 2 1 0.57636698929301 l mu 2 2 1.08357065227152 l mu 2 3 1.74588226014700 l mu 2 4 2.56025048453168 l mu 3 0 0.36951718657272 l mu 3 1 0.82240578008262 l mu 3 2 1.43532764429299 l mu 3 3 2.21000458960783 l mu 3 4 3.14599848787491 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5