*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ar8.0 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 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 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 8.00000 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=-305.9480658388428 (Hartree) NormRD= 0.3260274344340 SCF= 2 Eeigen=-305.6606600654582 (Hartree) NormRD= 0.2801352067129 SCF= 3 Eeigen=-305.6556356447388 (Hartree) NormRD= 0.2760023469836 SCF= 4 Eeigen=-305.3190756120615 (Hartree) NormRD= 0.0687351848514 SCF= 5 Eeigen=-305.2235270971471 (Hartree) NormRD= 0.0079474032665 SCF= 6 Eeigen=-305.2018249009652 (Hartree) NormRD= 0.0005303930847 SCF= 7 Eeigen=-305.1967360878526 (Hartree) NormRD= 0.0000229744740 SCF= 8 Eeigen=-305.1965721318329 (Hartree) NormRD= 0.0000008035014 SCF= 9 Eeigen=-305.1960926534127 (Hartree) NormRD= 0.0000000279337 SCF= 10 Eeigen=-305.1962873622697 (Hartree) NormRD= 0.0000000010949 SCF= 11 Eeigen=-305.1961464441324 (Hartree) NormRD= 0.0000000000499 SCF= 12 Eeigen=-305.1962311716794 (Hartree) NormRD= 0.0000000000092 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -114.3115625208136 n= 2 l= 0 -10.8825229636583 n= 2 l= 1 -8.4544922992522 n= 3 l= 0 -0.8910771779303 n= 3 l= 1 -0.3831586752270 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -305.1962311716794 Ekin = 529.5024755402061 EHart = 232.3601041407444 Exc = -29.3687708131091 Eec = -1260.5850636876592 Etot = Ekin + EHart + Exc + Eec Etot = -528.0912548198178 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.88889911514918 l mu 0 1 0.03373914147555 l mu 0 2 0.38832737838107 l mu 0 3 0.95828724005421 l mu 0 4 1.72236079439329 l mu 1 0 -0.38089820212091 l mu 1 1 0.12298894211016 l mu 1 2 0.50650730693817 l mu 1 3 1.09551295783370 l mu 1 4 1.87027876671527 l mu 2 0 0.15326333469503 l mu 2 1 0.37709090393717 l mu 2 2 0.77310046816621 l mu 2 3 1.36234778257438 l mu 2 4 2.14028139857366 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5