*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 34 max.ocupied.N 4 total.electron 34.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 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 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.04000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1802.8643260065528 (Hartree) NormRD=4831.8532327045123 SCF= 2 Eeigen=-1720.5406296120223 (Hartree) NormRD=5285.0988892080532 SCF= 3 Eeigen=-1720.6049692890947 (Hartree) NormRD=5274.1345088782928 SCF= 4 Eeigen=-1700.2985801294976 (Hartree) NormRD=1257.5448256484960 SCF= 5 Eeigen=-1402.1914858366754 (Hartree) NormRD=185.5569613916023 SCF= 6 Eeigen=-1449.3785993647068 (Hartree) NormRD= 32.0763925637080 SCF= 7 Eeigen=-1412.0867129379826 (Hartree) NormRD= 4.3718338567339 SCF= 8 Eeigen=-1422.1401671962035 (Hartree) NormRD= 0.7207894172213 SCF= 9 Eeigen=-1417.1935458953794 (Hartree) NormRD= 0.1011564026665 SCF= 10 Eeigen=-1418.6614456567686 (Hartree) NormRD= 0.0169328650569 SCF= 11 Eeigen=-1417.9322473655061 (Hartree) NormRD= 0.0024056354411 SCF= 12 Eeigen=-1418.1385187039930 (Hartree) NormRD= 0.0004043971943 SCF= 13 Eeigen=-1418.0309649559367 (Hartree) NormRD= 0.0000578566076 SCF= 14 Eeigen=-1418.0603382143679 (Hartree) NormRD= 0.0000097199753 SCF= 15 Eeigen=-1418.0443785829123 (Hartree) NormRD= 0.0000013964731 SCF= 16 Eeigen=-1418.0486085612945 (Hartree) NormRD= 0.0000002338186 SCF= 17 Eeigen=-1418.0462497736967 (Hartree) NormRD= 0.0000000337207 SCF= 18 Eeigen=-1418.0468618645414 (Hartree) NormRD= 0.0000000056202 SCF= 19 Eeigen=-1418.0465162202149 (Hartree) NormRD= 0.0000000008144 SCF= 20 Eeigen=-1418.0466028547003 (Hartree) NormRD= 0.0000000001351 SCF= 21 Eeigen=-1418.0465618602632 (Hartree) NormRD= 0.0000000000324 SCF= 22 Eeigen=-1418.0465619741390 (Hartree) NormRD= 0.0000000000283 SCF= 23 Eeigen=-1418.0465619759984 (Hartree) NormRD= 0.0000000000281 SCF= 24 Eeigen=-1418.0465619768422 (Hartree) NormRD= 0.0000000000281 SCF= 25 Eeigen=-1418.0465619776796 (Hartree) NormRD= 0.0000000000280 SCF= 26 Eeigen=-1418.0465619785055 (Hartree) NormRD= 0.0000000000280 SCF= 27 Eeigen=-1418.0465619793210 (Hartree) NormRD= 0.0000000000279 SCF= 28 Eeigen=-1418.0465619801264 (Hartree) NormRD= 0.0000000000279 SCF= 29 Eeigen=-1418.0465619809177 (Hartree) NormRD= 0.0000000000278 SCF= 30 Eeigen=-1418.0465619817094 (Hartree) NormRD= 0.0000000000277 SCF= 31 Eeigen=-1418.0465619824809 (Hartree) NormRD= 0.0000000000277 SCF= 32 Eeigen=-1418.0465619832476 (Hartree) NormRD= 0.0000000000276 SCF= 33 Eeigen=-1418.0465619839977 (Hartree) NormRD= 0.0000000000276 SCF= 34 Eeigen=-1418.0465619847448 (Hartree) NormRD= 0.0000000000275 SCF= 35 Eeigen=-1418.0465619854801 (Hartree) NormRD= 0.0000000000275 SCF= 36 Eeigen=-1418.0465619862077 (Hartree) NormRD= 0.0000000000274 SCF= 37 Eeigen=-1418.0465619869196 (Hartree) NormRD= 0.0000000000274 SCF= 38 Eeigen=-1418.0465619876295 (Hartree) NormRD= 0.0000000000273 SCF= 39 Eeigen=-1418.0465619883187 (Hartree) NormRD= 0.0000000000272 SCF= 40 Eeigen=-1418.0465619890078 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -458.7488317010296 n= 2 l= 0 -58.9804566138113 n= 2 l= 1 -51.9421853577716 n= 3 l= 0 -7.8022661905010 n= 3 l= 1 -5.6199793274952 n= 3 l= 2 -1.9391133771861 n= 4 l= 0 -0.6331403069131 n= 4 l= 1 -0.2382626202590 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1418.0465619890078 Ekin = 2476.8563670644776 EHart = 1038.0244903316920 Exc = -84.7111301817152 Eec = -5858.7247133388619 Etot = Ekin + EHart + Exc + Eec Etot = -2428.5549861244076 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.63087011426675 l mu 0 1 0.08519531594851 l mu 0 2 0.63493597497861 l mu 0 3 1.45754402287038 l mu 0 4 2.50689114202385 l mu 1 0 -0.23594864065298 l mu 1 1 0.21714987829955 l mu 1 2 0.80823706872203 l mu 1 3 1.64070570258087 l mu 1 4 2.64508287873103 l mu 2 0 -1.94403232016642 l mu 2 1 0.16954831477073 l mu 2 2 0.58778463453130 l mu 2 3 1.29055269698009 l mu 2 4 2.26840558852102 l mu 3 0 0.38817095586356 l mu 3 1 0.90003883111780 l mu 3 2 1.60179894758891 l mu 3 3 2.50522520703862 l mu 3 4 3.61686320783491 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5