*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ar5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 18 max.ocupied.N 3 total.electron 18.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.60000 local.origin.ratio 3.10000 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 0.02000 pcc.ratio.origin 15.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.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=-305.9082821206354 (Hartree) NormRD= 0.3299889296414 SCF= 2 Eeigen=-305.6206961845990 (Hartree) NormRD= 0.2827760875671 SCF= 3 Eeigen=-305.6089180478650 (Hartree) NormRD= 0.2786085098598 SCF= 4 Eeigen=-304.8199643190482 (Hartree) NormRD= 0.0699195384349 SCF= 5 Eeigen=-304.6375480164110 (Hartree) NormRD= 0.0085156258788 SCF= 6 Eeigen=-304.6204242148671 (Hartree) NormRD= 0.0005952039885 SCF= 7 Eeigen=-304.6033712565767 (Hartree) NormRD= 0.0000259205248 SCF= 8 Eeigen=-304.6053619493665 (Hartree) NormRD= 0.0000009443126 SCF= 9 Eeigen=-304.6029210506636 (Hartree) NormRD= 0.0000000333978 SCF= 10 Eeigen=-304.6039546840934 (Hartree) NormRD= 0.0000000023025 SCF= 11 Eeigen=-304.6034161111609 (Hartree) NormRD= 0.0000000002116 SCF= 12 Eeigen=-304.6036328582945 (Hartree) NormRD= 0.0000000000445 SCF= 13 Eeigen=-304.6036080557756 (Hartree) NormRD= 0.0000000000209 SCF= 14 Eeigen=-304.6036073068576 (Hartree) NormRD= 0.0000000000203 SCF= 15 Eeigen=-304.6036072089353 (Hartree) NormRD= 0.0000000000203 SCF= 16 Eeigen=-304.6036071112004 (Hartree) NormRD= 0.0000000000202 SCF= 17 Eeigen=-304.6036070136491 (Hartree) NormRD= 0.0000000000201 SCF= 18 Eeigen=-304.6036069162820 (Hartree) NormRD= 0.0000000000200 SCF= 19 Eeigen=-304.6036068190966 (Hartree) NormRD= 0.0000000000200 SCF= 20 Eeigen=-304.6036067221075 (Hartree) NormRD= 0.0000000000199 SCF= 21 Eeigen=-304.6036066252940 (Hartree) NormRD= 0.0000000000198 SCF= 22 Eeigen=-304.6036065286665 (Hartree) NormRD= 0.0000000000198 SCF= 23 Eeigen=-304.6036064322225 (Hartree) NormRD= 0.0000000000197 SCF= 24 Eeigen=-304.6036063359600 (Hartree) NormRD= 0.0000000000196 SCF= 25 Eeigen=-304.6036062398821 (Hartree) NormRD= 0.0000000000195 SCF= 26 Eeigen=-304.6036061439874 (Hartree) NormRD= 0.0000000000195 SCF= 27 Eeigen=-304.6036060482755 (Hartree) NormRD= 0.0000000000194 SCF= 28 Eeigen=-304.6036059527401 (Hartree) NormRD= 0.0000000000193 SCF= 29 Eeigen=-304.6036058573929 (Hartree) NormRD= 0.0000000000193 SCF= 30 Eeigen=-304.6036057622213 (Hartree) NormRD= 0.0000000000192 SCF= 31 Eeigen=-304.6036056672333 (Hartree) NormRD= 0.0000000000191 SCF= 32 Eeigen=-304.6036055724250 (Hartree) NormRD= 0.0000000000190 SCF= 33 Eeigen=-304.6036054777972 (Hartree) NormRD= 0.0000000000190 SCF= 34 Eeigen=-304.6036053833367 (Hartree) NormRD= 0.0000000000189 SCF= 35 Eeigen=-304.6036052890801 (Hartree) NormRD= 0.0000000000188 SCF= 36 Eeigen=-304.6036051949927 (Hartree) NormRD= 0.0000000000188 SCF= 37 Eeigen=-304.6036051010790 (Hartree) NormRD= 0.0000000000187 SCF= 38 Eeigen=-304.6036050073454 (Hartree) NormRD= 0.0000000000186 SCF= 39 Eeigen=-304.6036049137908 (Hartree) NormRD= 0.0000000000186 SCF= 40 Eeigen=-304.6036048204166 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -114.2697674444070 n= 2 l= 0 -10.8460255681757 n= 2 l= 1 -8.4178586960874 n= 3 l= 0 -0.8647193281503 n= 3 l= 1 -0.3559046604044 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -304.6036048204166 Ekin = 529.6937725881625 EHart = 232.9249866614626 Exc = -29.4099527584853 Eec = -1261.2597508447882 Etot = Ekin + EHart + Exc + Eec Etot = -528.0509443536484 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.86263079722390 l mu 0 1 0.28498480883039 l mu 0 2 1.42319856730972 l mu 0 3 3.07706478116013 l mu 0 4 5.15507157767113 l mu 1 0 -0.35362516278331 l mu 1 1 0.48327305889047 l mu 1 2 1.65721437621875 l mu 1 3 3.32271462567057 l mu 1 4 5.43273735856076 l mu 2 0 0.29825708314171 l mu 2 1 0.91404567955914 l mu 2 2 2.07898418672212 l mu 2 3 3.78017187228059 l mu 2 4 5.99218459583604 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5