*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Y8.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 39 max.ocupied.N 5 total.electron 39.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.351 grid.num 11000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 0.01000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.50000 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=-2660.0109862143477 (Hartree) NormRD=10009.0132389278842 SCF= 2 Eeigen=-2356.2483244527039 (Hartree) NormRD=9461.0265540548207 SCF= 3 Eeigen=-2353.4286148877363 (Hartree) NormRD=9101.0688519634296 SCF= 4 Eeigen=-2350.8322024393965 (Hartree) NormRD=2184.4571321015178 SCF= 5 Eeigen=-2057.4884120458141 (Hartree) NormRD=266.7903707069301 SCF= 6 Eeigen=-2029.5077264899769 (Hartree) NormRD= 18.7053421321448 SCF= 7 Eeigen=-2010.9041149204913 (Hartree) NormRD= 0.8352250360837 SCF= 8 Eeigen=-2019.2872616995701 (Hartree) NormRD= 0.0649148150030 SCF= 9 Eeigen=-2014.0274269260876 (Hartree) NormRD= 0.0084772849184 SCF= 10 Eeigen=-2017.1142044345602 (Hartree) NormRD= 0.0028675922254 SCF= 11 Eeigen=-2015.2530944326411 (Hartree) NormRD= 0.0009247248637 SCF= 12 Eeigen=-2016.3660887633407 (Hartree) NormRD= 0.0003315013045 SCF= 13 Eeigen=-2015.6976802707702 (Hartree) NormRD= 0.0001175948930 SCF= 14 Eeigen=-2016.0987549296910 (Hartree) NormRD= 0.0000424945316 SCF= 15 Eeigen=-2015.8575421598732 (Hartree) NormRD= 0.0000153219279 SCF= 16 Eeigen=-2016.0024976579612 (Hartree) NormRD= 0.0000055320590 SCF= 17 Eeigen=-2015.9153583725501 (Hartree) NormRD= 0.0000019981356 SCF= 18 Eeigen=-2015.9677298231816 (Hartree) NormRD= 0.0000007217931 SCF= 19 Eeigen=-2015.9362495908056 (Hartree) NormRD= 0.0000003192959 SCF= 20 Eeigen=-2015.9568279528016 (Hartree) NormRD= 0.0000001241685 SCF= 21 Eeigen=-2015.9438800385940 (Hartree) NormRD= 0.0000000395242 SCF= 22 Eeigen=-2015.9511617198580 (Hartree) NormRD= 0.0000000131322 SCF= 23 Eeigen=-2015.9467895439568 (Hartree) NormRD= 0.0000000047152 SCF= 24 Eeigen=-2015.9492436944131 (Hartree) NormRD= 0.0000000016252 SCF= 25 Eeigen=-2015.9477825921683 (Hartree) NormRD= 0.0000000005738 SCF= 26 Eeigen=-2015.9486630510837 (Hartree) NormRD= 0.0000000060820 SCF= 27 Eeigen=-2015.9485899803490 (Hartree) NormRD= 0.0000000051112 SCF= 28 Eeigen=-2015.9482026163043 (Hartree) NormRD= 0.0000000013246 SCF= 29 Eeigen=-2015.9480862324303 (Hartree) NormRD= 0.0000000001957 SCF= 30 Eeigen=-2015.9480773379446 (Hartree) NormRD= 0.0000000000175 SCF= 31 Eeigen=-2015.9480756520786 (Hartree) NormRD= 0.0000000000131 SCF= 32 Eeigen=-2015.9480756282783 (Hartree) NormRD= 0.0000000000130 SCF= 33 Eeigen=-2015.9480756178614 (Hartree) NormRD= 0.0000000000130 SCF= 34 Eeigen=-2015.9480756074190 (Hartree) NormRD= 0.0000000000129 SCF= 35 Eeigen=-2015.9480755970169 (Hartree) NormRD= 0.0000000000129 SCF= 36 Eeigen=-2015.9480755866227 (Hartree) NormRD= 0.0000000000129 SCF= 37 Eeigen=-2015.9480755762493 (Hartree) NormRD= 0.0000000000129 SCF= 38 Eeigen=-2015.9480755658913 (Hartree) NormRD= 0.0000000000128 SCF= 39 Eeigen=-2015.9480755555401 (Hartree) NormRD= 0.0000000000128 SCF= 40 Eeigen=-2015.9480755451953 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -618.6475431906115 n= 2 l= 0 -84.8108545154321 n= 2 l= 1 -75.6007254755930 n= 3 l= 0 -13.4944257690627 n= 3 l= 1 -10.5274409417552 n= 3 l= 2 -5.5338344436226 n= 4 l= 0 -1.7433062847890 n= 4 l= 1 -1.0141984047841 n= 4 l= 2 -0.0816498252655 n= 5 l= 0 -0.1408164155593 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2015.9480755451953 Ekin = 3474.1136427937276 EHart = 1401.4518071350735 Exc = -105.6626653347999 Eec = -8152.9233612991166 Etot = Ekin + EHart + Exc + Eec Etot = -3383.0205767051152 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.74112902822036 l mu 0 1 -0.14148381027056 l mu 0 2 0.17636249879533 l mu 0 3 0.64933084834209 l mu 0 4 1.30488060420467 l mu 1 0 -1.01093144423917 l mu 1 1 -0.02553162310115 l mu 1 2 0.29084603447409 l mu 1 3 0.79305327067324 l mu 1 4 1.47199515909505 l mu 2 0 -0.08027992470952 l mu 2 1 0.16315094025599 l mu 2 2 0.54135832994317 l mu 2 3 1.08826714807692 l mu 2 4 1.79470860386929 l mu 3 0 0.21355314282529 l mu 3 1 0.53304832992520 l mu 3 2 0.96726306817577 l mu 3 3 1.53252535758537 l mu 3 4 2.24419166659496 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5