*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 57 max.ocupied.N 6 total.electron 57.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.398 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 5.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 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 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5775.8260715649039 (Hartree) NormRD=48588.4485625028683 SCF= 2 Eeigen=-5619.9902786610919 (Hartree) NormRD=49777.0162287164931 SCF= 3 Eeigen=-5621.0029967165456 (Hartree) NormRD=49671.6281409920484 SCF= 4 Eeigen=-5817.2118796744417 (Hartree) NormRD=12480.0363010666915 SCF= 5 Eeigen=-5811.1415737992002 (Hartree) NormRD=2663.3328281681170 SCF= 6 Eeigen=-5288.2651169589044 (Hartree) NormRD=711.0051389473944 SCF= 7 Eeigen=-4870.5977707812717 (Hartree) NormRD=298.3600151419668 SCF= 8 Eeigen=-5184.5951073222295 (Hartree) NormRD= 31.9982748231415 SCF= 9 Eeigen=-5179.7163201574522 (Hartree) NormRD= 7.6022342925232 SCF= 10 Eeigen=-5182.3862120410240 (Hartree) NormRD= 1.8713206088166 SCF= 11 Eeigen=-5181.9394310421867 (Hartree) NormRD= 0.4607399885075 SCF= 12 Eeigen=-5182.2455708766902 (Hartree) NormRD= 0.1134859740264 SCF= 13 Eeigen=-5182.2933102899960 (Hartree) NormRD= 0.0277578857591 SCF= 14 Eeigen=-5182.2969800546352 (Hartree) NormRD= 0.0067651668453 SCF= 15 Eeigen=-5182.2923893270490 (Hartree) NormRD= 0.0016458761348 SCF= 16 Eeigen=-5182.2882626013406 (Hartree) NormRD= 0.0004001485088 SCF= 17 Eeigen=-5182.2856398110061 (Hartree) NormRD= 0.0000972729569 SCF= 18 Eeigen=-5182.2841591598717 (Hartree) NormRD= 0.0000236496646 SCF= 19 Eeigen=-5182.2833684775869 (Hartree) NormRD= 0.0000057513368 SCF= 20 Eeigen=-5182.2829597323334 (Hartree) NormRD= 0.0000013990753 SCF= 21 Eeigen=-5182.2827529867627 (Hartree) NormRD= 0.0000003404407 SCF= 22 Eeigen=-5182.2826501434256 (Hartree) NormRD= 0.0000000828638 SCF= 23 Eeigen=-5182.2825993431943 (Hartree) NormRD= 0.0000000201742 SCF= 24 Eeigen=-5182.2825748263340 (Hartree) NormRD= 0.0000000049129 SCF= 25 Eeigen=-5182.2825632898948 (Hartree) NormRD= 0.0000000011966 SCF= 26 Eeigen=-5182.2825577252024 (Hartree) NormRD= 0.0000000002915 SCF= 27 Eeigen=-5182.2825551391352 (Hartree) NormRD= 0.0000000000710 SCF= 28 Eeigen=-5182.2825547951243 (Hartree) NormRD= 0.0000000000516 SCF= 29 Eeigen=-5182.2825547644934 (Hartree) NormRD= 0.0000000000505 SCF= 30 Eeigen=-5182.2825547608472 (Hartree) NormRD= 0.0000000000504 SCF= 31 Eeigen=-5182.2825547677912 (Hartree) NormRD= 0.0000000000503 SCF= 32 Eeigen=-5182.2825547799739 (Hartree) NormRD= 0.0000000000502 SCF= 33 Eeigen=-5182.2825547822267 (Hartree) NormRD= 0.0000000000501 SCF= 34 Eeigen=-5182.2825547779612 (Hartree) NormRD= 0.0000000000500 SCF= 35 Eeigen=-5182.2825547717448 (Hartree) NormRD= 0.0000000000499 SCF= 36 Eeigen=-5182.2825547530256 (Hartree) NormRD= 0.0000000000498 SCF= 37 Eeigen=-5182.2825547385983 (Hartree) NormRD= 0.0000000000497 SCF= 38 Eeigen=-5182.2825547480488 (Hartree) NormRD= 0.0000000000496 SCF= 39 Eeigen=-5182.2825547324519 (Hartree) NormRD= 0.0000000000495 SCF= 40 Eeigen=-5182.2825547294478 (Hartree) NormRD= 0.0000000000494 SCF= 41 Eeigen=-5182.2825547277089 (Hartree) NormRD= 0.0000000000493 SCF= 42 Eeigen=-5182.2825547299781 (Hartree) NormRD= 0.0000000000492 SCF= 43 Eeigen=-5182.2825547165830 (Hartree) NormRD= 0.0000000000491 SCF= 44 Eeigen=-5182.2825547210077 (Hartree) NormRD= 0.0000000000490 SCF= 45 Eeigen=-5182.2825547155135 (Hartree) NormRD= 0.0000000000489 SCF= 46 Eeigen=-5182.2825547061238 (Hartree) NormRD= 0.0000000000488 SCF= 47 Eeigen=-5182.2825547142247 (Hartree) NormRD= 0.0000000000487 SCF= 48 Eeigen=-5182.2825547054790 (Hartree) NormRD= 0.0000000000486 SCF= 49 Eeigen=-5182.2825547004059 (Hartree) NormRD= 0.0000000000485 SCF= 50 Eeigen=-5182.2825547182083 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1397.0927220353115 n= 2 l= 0 -221.7510705802426 n= 2 l= 1 -198.9004193688599 n= 3 l= 0 -47.9474543377899 n= 3 l= 1 -40.8319282751488 n= 3 l= 2 -30.4063256728779 n= 4 l= 0 -9.5144824000166 n= 4 l= 1 -7.1707480601694 n= 4 l= 2 -3.6769182417557 n= 4 l= 3 -0.0358774174080 n= 5 l= 0 -1.3281622086432 n= 5 l= 1 -0.7495504608185 n= 5 l= 2 -0.0757723887025 n= 6 l= 0 -0.1105287283643 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5182.2825547182083 Ekin = 8853.4981916300349 EHart = 3288.6222399823650 Exc = -152.4727858290252 Eec = -20419.5749969798744 Etot = Ekin + EHart + Exc + Eec Etot = -8429.9273511965002 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.32616142624309 l mu 0 1 -0.11166166489854 l mu 0 2 0.17470858516419 l mu 0 3 0.61721568785971 l mu 0 4 1.22383631573986 l mu 1 0 -0.74749326282888 l mu 1 1 -0.01387943026064 l mu 1 2 0.28388618043568 l mu 1 3 0.75918056546999 l mu 1 4 1.39243838744048 l mu 2 0 -0.07477206553901 l mu 2 1 0.15139109684480 l mu 2 2 0.51028029967230 l mu 2 3 1.02870422712805 l mu 2 4 1.68656919091691 l mu 3 0 -0.02925088061472 l mu 3 1 0.18348704561062 l mu 3 2 0.49205311414613 l mu 3 3 0.94369984421322 l mu 3 4 1.54425360956963 l mu 4 0 0.31270221286318 l mu 4 1 0.68941413443963 l mu 4 2 1.18265264880066 l mu 4 3 1.79366268234320 l mu 4 4 2.53860975971319 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5