*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La11.0 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 2.565 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 11.00000 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=-5775.9033006979444 (Hartree) NormRD=48588.3436097687591 SCF= 2 Eeigen=-5620.0943761131903 (Hartree) NormRD=49776.4350411277192 SCF= 3 Eeigen=-5621.1070730318961 (Hartree) NormRD=49671.0475856099656 SCF= 4 Eeigen=-5817.3317705456193 (Hartree) NormRD=12481.3337055631091 SCF= 5 Eeigen=-5811.5296998939657 (Hartree) NormRD=2662.4225316838151 SCF= 6 Eeigen=-5289.1513068547147 (Hartree) NormRD=710.8221172570243 SCF= 7 Eeigen=-4871.6739178622320 (Hartree) NormRD=297.0545108777017 SCF= 8 Eeigen=-5185.1680390979636 (Hartree) NormRD= 31.9372963547192 SCF= 9 Eeigen=-5180.0096854550402 (Hartree) NormRD= 7.5866391187669 SCF= 10 Eeigen=-5181.5697003948490 (Hartree) NormRD= 1.8639451027469 SCF= 11 Eeigen=-5182.7862522654004 (Hartree) NormRD= 0.4607922286172 SCF= 12 Eeigen=-5183.1516547486081 (Hartree) NormRD= 0.1132236170783 SCF= 13 Eeigen=-5183.2524448851136 (Hartree) NormRD= 0.0276746173238 SCF= 14 Eeigen=-5183.2791452066022 (Hartree) NormRD= 0.0067444237794 SCF= 15 Eeigen=-5183.2851812153958 (Hartree) NormRD= 0.0016446039817 SCF= 16 Eeigen=-5183.2859403204293 (Hartree) NormRD= 0.0003999631496 SCF= 17 Eeigen=-5183.2855975205757 (Hartree) NormRD= 0.0000972558625 SCF= 18 Eeigen=-5183.2852002121035 (Hartree) NormRD= 0.0000236510225 SCF= 19 Eeigen=-5183.2849277865535 (Hartree) NormRD= 0.0000057526655 SCF= 20 Eeigen=-5183.2847710595015 (Hartree) NormRD= 0.0000013995790 SCF= 21 Eeigen=-5183.2846877596876 (Hartree) NormRD= 0.0000003405970 SCF= 22 Eeigen=-5183.2846456416837 (Hartree) NormRD= 0.0000000829084 SCF= 23 Eeigen=-5183.2846282993351 (Hartree) NormRD= 0.0000000201876 SCF= 24 Eeigen=-5183.2846153616183 (Hartree) NormRD= 0.0000000049158 SCF= 25 Eeigen=-5183.2846110231021 (Hartree) NormRD= 0.0000000011975 SCF= 26 Eeigen=-5183.2846089528230 (Hartree) NormRD= 0.0000000002918 SCF= 27 Eeigen=-5183.2846080615591 (Hartree) NormRD= 0.0000000000711 SCF= 28 Eeigen=-5183.2846079598758 (Hartree) NormRD= 0.0000000000516 SCF= 29 Eeigen=-5183.2846079666060 (Hartree) NormRD= 0.0000000000506 SCF= 30 Eeigen=-5183.2846079767041 (Hartree) NormRD= 0.0000000000505 SCF= 31 Eeigen=-5183.2846079893761 (Hartree) NormRD= 0.0000000000504 SCF= 32 Eeigen=-5183.2846079537285 (Hartree) NormRD= 0.0000000000503 SCF= 33 Eeigen=-5183.2846080002537 (Hartree) NormRD= 0.0000000000502 SCF= 34 Eeigen=-5183.2846079737928 (Hartree) NormRD= 0.0000000000501 SCF= 35 Eeigen=-5183.2846079953943 (Hartree) NormRD= 0.0000000000500 SCF= 36 Eeigen=-5183.2846080038626 (Hartree) NormRD= 0.0000000000499 SCF= 37 Eeigen=-5183.2846079777855 (Hartree) NormRD= 0.0000000000498 SCF= 38 Eeigen=-5183.2846079602232 (Hartree) NormRD= 0.0000000000497 SCF= 39 Eeigen=-5183.2846079710489 (Hartree) NormRD= 0.0000000000496 SCF= 40 Eeigen=-5183.2846079461742 (Hartree) NormRD= 0.0000000000495 SCF= 41 Eeigen=-5183.2846079431338 (Hartree) NormRD= 0.0000000000494 SCF= 42 Eeigen=-5183.2846079707733 (Hartree) NormRD= 0.0000000000493 SCF= 43 Eeigen=-5183.2846079859901 (Hartree) NormRD= 0.0000000000492 SCF= 44 Eeigen=-5183.2846079721576 (Hartree) NormRD= 0.0000000000491 SCF= 45 Eeigen=-5183.2846079785586 (Hartree) NormRD= 0.0000000000490 SCF= 46 Eeigen=-5183.2846079785186 (Hartree) NormRD= 0.0000000000489 SCF= 47 Eeigen=-5183.2846079652272 (Hartree) NormRD= 0.0000000000488 SCF= 48 Eeigen=-5183.2846079908286 (Hartree) NormRD= 0.0000000000487 SCF= 49 Eeigen=-5183.2846079639403 (Hartree) NormRD= 0.0000000000486 SCF= 50 Eeigen=-5183.2846079885057 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1397.1227061675913 n= 2 l= 0 -221.7710038332097 n= 2 l= 1 -198.9196608820445 n= 3 l= 0 -47.9647425874824 n= 3 l= 1 -40.8502040187187 n= 3 l= 2 -30.4229707857868 n= 4 l= 0 -9.5311744910838 n= 4 l= 1 -7.1878862285111 n= 4 l= 2 -3.6937695401341 n= 4 l= 3 -0.0518568352018 n= 5 l= 0 -1.3442834579129 n= 5 l= 1 -0.7653474998521 n= 5 l= 2 -0.0897474671311 n= 6 l= 0 -0.1253326403953 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5183.2846079885057 Ekin = 8853.3580903424772 EHart = 3287.7412469416759 Exc = -152.4591649247272 Eec = -20418.6971623131540 Etot = Ekin + EHart + Exc + Eec Etot = -8430.0569899537277 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.34221318100494 l mu 0 1 -0.12585088216239 l mu 0 2 0.06860253371111 l mu 0 3 0.34338599454431 l mu 0 4 0.72854681757335 l mu 1 0 -0.76325002805094 l mu 1 1 -0.04073137138378 l mu 1 2 0.14184142457786 l mu 1 3 0.43970973645453 l mu 1 4 0.84276880995526 l mu 2 0 -0.08877957223116 l mu 2 1 0.07538728744758 l mu 2 2 0.30151560089084 l mu 2 3 0.63342508279830 l mu 2 4 1.06256351387115 l mu 3 0 -0.04510302985154 l mu 3 1 0.11386073898564 l mu 3 2 0.31633792875674 l mu 3 3 0.61030246075847 l mu 3 4 0.99648859318569 l mu 4 0 0.20246241817122 l mu 4 1 0.45721947628679 l mu 4 2 0.78928472120500 l mu 4 3 1.19944607706755 l mu 4 4 1.69043251622585 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5