*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Y6.5 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 2.140 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 6.50000 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=-2659.9909865988952 (Hartree) NormRD=10008.5442650847235 SCF= 2 Eeigen=-2356.1929074612053 (Hartree) NormRD=9461.2513386039973 SCF= 3 Eeigen=-2353.3719205422976 (Hartree) NormRD=9100.8480823146110 SCF= 4 Eeigen=-2350.7494651347110 (Hartree) NormRD=2184.1154662056460 SCF= 5 Eeigen=-2057.2321781767305 (Hartree) NormRD=266.8290201666013 SCF= 6 Eeigen=-2029.1832358450854 (Hartree) NormRD= 18.7366968597368 SCF= 7 Eeigen=-2009.2085181521575 (Hartree) NormRD= 0.8392919749190 SCF= 8 Eeigen=-2016.9791183762604 (Hartree) NormRD= 0.0649314198175 SCF= 9 Eeigen=-2011.8958437136455 (Hartree) NormRD= 0.0080947179263 SCF= 10 Eeigen=-2014.6589397390078 (Hartree) NormRD= 0.0025348529942 SCF= 11 Eeigen=-2013.0689236964165 (Hartree) NormRD= 0.0007412274385 SCF= 12 Eeigen=-2013.9649726196765 (Hartree) NormRD= 0.0002398203568 SCF= 13 Eeigen=-2013.4566415232907 (Hartree) NormRD= 0.0000762081584 SCF= 14 Eeigen=-2013.7446011828874 (Hartree) NormRD= 0.0000245093057 SCF= 15 Eeigen=-2013.5814145303023 (Hartree) NormRD= 0.0000078550822 SCF= 16 Eeigen=-2013.6737876026496 (Hartree) NormRD= 0.0000025166202 SCF= 17 Eeigen=-2013.6215642460841 (Hartree) NormRD= 0.0000008036777 SCF= 18 Eeigen=-2013.6510143442770 (Hartree) NormRD= 0.0000002413302 SCF= 19 Eeigen=-2013.6351302187238 (Hartree) NormRD= 0.0000000738102 SCF= 20 Eeigen=-2013.6441208087356 (Hartree) NormRD= 0.0000000287384 SCF= 21 Eeigen=-2013.6383601107182 (Hartree) NormRD= 0.0000000102568 SCF= 22 Eeigen=-2013.6416460527134 (Hartree) NormRD= 0.0000000031837 SCF= 23 Eeigen=-2013.6397830731596 (Hartree) NormRD= 0.0000000010282 SCF= 24 Eeigen=-2013.6408397644973 (Hartree) NormRD= 0.0000000003296 SCF= 25 Eeigen=-2013.6402406696184 (Hartree) NormRD= 0.0000000000825 SCF= 26 Eeigen=-2013.6402973610798 (Hartree) NormRD= 0.0000000000242 SCF= 27 Eeigen=-2013.6402996735794 (Hartree) NormRD= 0.0000000000224 SCF= 28 Eeigen=-2013.6402997754578 (Hartree) NormRD= 0.0000000000223 SCF= 29 Eeigen=-2013.6402998771321 (Hartree) NormRD= 0.0000000000223 SCF= 30 Eeigen=-2013.6402999786224 (Hartree) NormRD= 0.0000000000222 SCF= 31 Eeigen=-2013.6403000799207 (Hartree) NormRD= 0.0000000000221 SCF= 32 Eeigen=-2013.6403001810345 (Hartree) NormRD= 0.0000000000220 SCF= 33 Eeigen=-2013.6403002819463 (Hartree) NormRD= 0.0000000000220 SCF= 34 Eeigen=-2013.6403003826692 (Hartree) NormRD= 0.0000000000219 SCF= 35 Eeigen=-2013.6403004832021 (Hartree) NormRD= 0.0000000000218 SCF= 36 Eeigen=-2013.6403005835484 (Hartree) NormRD= 0.0000000000217 SCF= 37 Eeigen=-2013.6403006836979 (Hartree) NormRD= 0.0000000000217 SCF= 38 Eeigen=-2013.6403007836698 (Hartree) NormRD= 0.0000000000216 SCF= 39 Eeigen=-2013.6403008834377 (Hartree) NormRD= 0.0000000000215 SCF= 40 Eeigen=-2013.6403009830319 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -618.5788500397300 n= 2 l= 0 -84.7488471183800 n= 2 l= 1 -75.5390659993350 n= 3 l= 0 -13.4345406864864 n= 3 l= 1 -10.4671315350889 n= 3 l= 2 -5.4743455138681 n= 4 l= 0 -1.6874894902624 n= 4 l= 1 -0.9599771530633 n= 4 l= 2 -0.0322454866836 n= 5 l= 0 -0.0840487815134 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2013.6403009830319 Ekin = 3474.4603141087400 EHart = 1403.6550623983940 Exc = -105.7267785252038 Eec = -8155.2857693645310 Etot = Ekin + EHart + Exc + Eec Etot = -3382.8971713826008 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.68536030855435 l mu 0 1 -0.08485017219333 l mu 0 2 0.48742969667362 l mu 0 3 1.38652155536262 l mu 0 4 2.58513383472791 l mu 1 0 -0.95680366908874 l mu 1 1 0.06333481609811 l mu 1 2 0.67471985959794 l mu 1 3 1.61383981746357 l mu 1 4 2.84639038406708 l mu 2 0 -0.03069063863418 l mu 2 1 0.36591606282955 l mu 2 2 1.06403185600949 l mu 2 3 2.04647147723213 l mu 2 4 3.29457176511649 l mu 3 0 0.37838490866145 l mu 3 1 0.90914648569416 l mu 3 2 1.64180477638622 l mu 3 3 2.62805607149038 l mu 3 4 3.88019672223183 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5