*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 1 max.ocupied.N 1 total.electron 1.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 0.80000 local.origin.ratio 4.20000 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 OFF pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -0.1828944977396 (Hartree) NormRD= 0.0004781612040 SCF= 2 Eeigen= -0.2174200318250 (Hartree) NormRD= 0.0005498084183 SCF= 3 Eeigen= -0.2173933271569 (Hartree) NormRD= 0.0005485027774 SCF= 4 Eeigen= -0.2060801189778 (Hartree) NormRD= 0.0001373440133 SCF= 5 Eeigen= -0.1979529690160 (Hartree) NormRD= 0.0000152085585 SCF= 6 Eeigen= -0.1944900163297 (Hartree) NormRD= 0.0000010292101 SCF= 7 Eeigen= -0.1933710613115 (Hartree) NormRD= 0.0000000770394 SCF= 8 Eeigen= -0.1930792419184 (Hartree) NormRD= 0.0000000101257 SCF= 9 Eeigen= -0.1930106313647 (Hartree) NormRD= 0.0000000014861 SCF= 10 Eeigen= -0.1929954812269 (Hartree) NormRD= 0.0000000001927 SCF= 11 Eeigen= -0.1929920952880 (Hartree) NormRD= 0.0000000000224 SCF= 12 Eeigen= -0.1929919458200 (Hartree) NormRD= 0.0000000000170 SCF= 13 Eeigen= -0.1929919429472 (Hartree) NormRD= 0.0000000000169 SCF= 14 Eeigen= -0.1929919420012 (Hartree) NormRD= 0.0000000000169 SCF= 15 Eeigen= -0.1929919410561 (Hartree) NormRD= 0.0000000000168 SCF= 16 Eeigen= -0.1929919401120 (Hartree) NormRD= 0.0000000000168 SCF= 17 Eeigen= -0.1929919391690 (Hartree) NormRD= 0.0000000000168 SCF= 18 Eeigen= -0.1929919382270 (Hartree) NormRD= 0.0000000000167 SCF= 19 Eeigen= -0.1929919372859 (Hartree) NormRD= 0.0000000000167 SCF= 20 Eeigen= -0.1929919363459 (Hartree) NormRD= 0.0000000000167 SCF= 21 Eeigen= -0.1929919354068 (Hartree) NormRD= 0.0000000000166 SCF= 22 Eeigen= -0.1929919344688 (Hartree) NormRD= 0.0000000000166 SCF= 23 Eeigen= -0.1929919335317 (Hartree) NormRD= 0.0000000000166 SCF= 24 Eeigen= -0.1929919325956 (Hartree) NormRD= 0.0000000000165 SCF= 25 Eeigen= -0.1929919316606 (Hartree) NormRD= 0.0000000000165 SCF= 26 Eeigen= -0.1929919307265 (Hartree) NormRD= 0.0000000000165 SCF= 27 Eeigen= -0.1929919297934 (Hartree) NormRD= 0.0000000000164 SCF= 28 Eeigen= -0.1929919288613 (Hartree) NormRD= 0.0000000000164 SCF= 29 Eeigen= -0.1929919279302 (Hartree) NormRD= 0.0000000000164 SCF= 30 Eeigen= -0.1929919270001 (Hartree) NormRD= 0.0000000000164 SCF= 31 Eeigen= -0.1929919260710 (Hartree) NormRD= 0.0000000000163 SCF= 32 Eeigen= -0.1929919251429 (Hartree) NormRD= 0.0000000000163 SCF= 33 Eeigen= -0.1929919242157 (Hartree) NormRD= 0.0000000000163 SCF= 34 Eeigen= -0.1929919232895 (Hartree) NormRD= 0.0000000000162 SCF= 35 Eeigen= -0.1929919223644 (Hartree) NormRD= 0.0000000000162 SCF= 36 Eeigen= -0.1929919214402 (Hartree) NormRD= 0.0000000000162 SCF= 37 Eeigen= -0.1929919205169 (Hartree) NormRD= 0.0000000000161 SCF= 38 Eeigen= -0.1929919195947 (Hartree) NormRD= 0.0000000000161 SCF= 39 Eeigen= -0.1929919186734 (Hartree) NormRD= 0.0000000000161 SCF= 40 Eeigen= -0.1929919177531 (Hartree) NormRD= 0.0000000000160 SCF= 41 Eeigen= -0.1929919168338 (Hartree) NormRD= 0.0000000000160 SCF= 42 Eeigen= -0.1929919159155 (Hartree) NormRD= 0.0000000000160 SCF= 43 Eeigen= -0.1929919149981 (Hartree) NormRD= 0.0000000000159 SCF= 44 Eeigen= -0.1929919140818 (Hartree) NormRD= 0.0000000000159 SCF= 45 Eeigen= -0.1929919131664 (Hartree) NormRD= 0.0000000000159 SCF= 46 Eeigen= -0.1929919122519 (Hartree) NormRD= 0.0000000000159 SCF= 47 Eeigen= -0.1929919113385 (Hartree) NormRD= 0.0000000000158 SCF= 48 Eeigen= -0.1929919104260 (Hartree) NormRD= 0.0000000000158 SCF= 49 Eeigen= -0.1929919095144 (Hartree) NormRD= 0.0000000000158 SCF= 50 Eeigen= -0.1929919086039 (Hartree) NormRD= 0.0000000000157 SCF= 51 Eeigen= -0.1929919076943 (Hartree) NormRD= 0.0000000000157 SCF= 52 Eeigen= -0.1929919067856 (Hartree) NormRD= 0.0000000000157 SCF= 53 Eeigen= -0.1929919058780 (Hartree) NormRD= 0.0000000000156 SCF= 54 Eeigen= -0.1929919049713 (Hartree) NormRD= 0.0000000000156 SCF= 55 Eeigen= -0.1929919040655 (Hartree) NormRD= 0.0000000000156 SCF= 56 Eeigen= -0.1929919031608 (Hartree) NormRD= 0.0000000000156 SCF= 57 Eeigen= -0.1929919022570 (Hartree) NormRD= 0.0000000000155 SCF= 58 Eeigen= -0.1929919013541 (Hartree) NormRD= 0.0000000000155 SCF= 59 Eeigen= -0.1929919004522 (Hartree) NormRD= 0.0000000000155 SCF= 60 Eeigen= -0.1929918995513 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.1929918995513 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.1929918995513 Ekin = 0.5016794717777 EHart = 0.3138622502654 Exc = -0.2554401883475 Eec = -0.9896590153771 Etot = Ekin + EHart + Exc + Eec Etot = -0.4295574816815 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.19238663033894 l mu 0 1 0.55237607900950 l mu 0 2 1.78955946380202 l mu 0 3 3.57574088941518 l mu 0 4 5.90611814793144 l mu 1 0 0.32871682572174 l mu 1 1 1.28973507830542 l mu 1 2 2.80170001908472 l mu 1 3 4.85565255265782 l mu 1 4 7.44714112693870 l mu 2 0 0.72705075647633 l mu 2 1 1.97742309554828 l mu 2 2 3.76985028431686 l mu 2 3 6.09976669145099 l mu 2 4 8.96431296793111 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5