*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name In8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 49 max.ocupied.N 5 total.electron 49.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< 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 3.20000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4970.5473398687473 (Hartree) NormRD=25569.5884227335664 SCF= 2 Eeigen=-4121.6705844936650 (Hartree) NormRD=24372.5886395283960 SCF= 3 Eeigen=-4018.4186817935793 (Hartree) NormRD=24395.3882982460455 SCF= 4 Eeigen=-4012.7300779308944 (Hartree) NormRD=23818.6080952770171 SCF= 5 Eeigen=-4047.0661345369472 (Hartree) NormRD=8083.7115006084668 SCF= 6 Eeigen=-3712.6924891525750 (Hartree) NormRD=2479.8181664115759 SCF= 7 Eeigen=-3618.4651604424826 (Hartree) NormRD=845.5703901761580 SCF= 8 Eeigen=-3583.2413464990209 (Hartree) NormRD=289.0728267284039 SCF= 9 Eeigen=-3569.7201268466606 (Hartree) NormRD= 99.2621281646945 SCF= 10 Eeigen=-3563.3231518515045 (Hartree) NormRD= 34.2913639492547 SCF= 11 Eeigen=-3559.7578355240853 (Hartree) NormRD= 11.9143981752953 SCF= 12 Eeigen=-3557.6875377134220 (Hartree) NormRD= 4.1591542380485 SCF= 13 Eeigen=-3556.4811379953271 (Hartree) NormRD= 1.4572286057820 SCF= 14 Eeigen=-3555.7796911279197 (Hartree) NormRD= 0.5119637617497 SCF= 15 Eeigen=-3555.3720526338266 (Hartree) NormRD= 0.1802650605328 SCF= 16 Eeigen=-3555.1358776256334 (Hartree) NormRD= 0.0636106200453 SCF= 17 Eeigen=-3554.9991649868753 (Hartree) NormRD= 0.0224705671451 SCF= 18 Eeigen=-3554.9202026515718 (Hartree) NormRD= 0.0079475978320 SCF= 19 Eeigen=-3554.8743256269217 (Hartree) NormRD= 0.0028139269089 SCF= 20 Eeigen=-3554.8477377015115 (Hartree) NormRD= 0.0009971878524 SCF= 21 Eeigen=-3554.8323201777216 (Hartree) NormRD= 0.0003536487405 SCF= 22 Eeigen=-3554.8233730100551 (Hartree) NormRD= 0.0001255018882 SCF= 23 Eeigen=-3554.8181773370393 (Hartree) NormRD= 0.0000445625347 SCF= 24 Eeigen=-3554.8151575576931 (Hartree) NormRD= 0.0000158305087 SCF= 25 Eeigen=-3554.8134019911577 (Hartree) NormRD= 0.0000056259205 SCF= 26 Eeigen=-3554.8123809194790 (Hartree) NormRD= 0.0000020000382 SCF= 27 Eeigen=-3554.8117869196676 (Hartree) NormRD= 0.0000007112211 SCF= 28 Eeigen=-3554.8114413545268 (Hartree) NormRD= 0.0000002529717 SCF= 29 Eeigen=-3554.8112409178384 (Hartree) NormRD= 0.0000000899956 SCF= 30 Eeigen=-3554.8111242181690 (Hartree) NormRD= 0.0000000320210 SCF= 31 Eeigen=-3554.8110558197013 (Hartree) NormRD= 0.0000000113946 SCF= 32 Eeigen=-3554.8110162437274 (Hartree) NormRD= 0.0000000040551 SCF= 33 Eeigen=-3554.8109932845482 (Hartree) NormRD= 0.0000000014432 SCF= 34 Eeigen=-3554.8109799775953 (Hartree) NormRD= 0.0000000005137 SCF= 35 Eeigen=-3554.8109722748186 (Hartree) NormRD= 0.0000000001828 SCF= 36 Eeigen=-3554.8109699878369 (Hartree) NormRD= 0.0000000001149 SCF= 37 Eeigen=-3554.8109696605543 (Hartree) NormRD= 0.0000000001064 SCF= 38 Eeigen=-3554.8109696244401 (Hartree) NormRD= 0.0000000001054 SCF= 39 Eeigen=-3554.8109696161246 (Hartree) NormRD= 0.0000000001052 SCF= 40 Eeigen=-3554.8109696078027 (Hartree) NormRD= 0.0000000001050 SCF= 41 Eeigen=-3554.8109695994822 (Hartree) NormRD= 0.0000000001048 SCF= 42 Eeigen=-3554.8109695911821 (Hartree) NormRD= 0.0000000001046 SCF= 43 Eeigen=-3554.8109695828980 (Hartree) NormRD= 0.0000000001044 SCF= 44 Eeigen=-3554.8109695746166 (Hartree) NormRD= 0.0000000001042 SCF= 45 Eeigen=-3554.8109695663329 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1017.3818783290303 n= 2 l= 0 -152.4210810365606 n= 2 l= 1 -137.0291580405038 n= 3 l= 0 -28.8804811594320 n= 3 l= 1 -23.8700604120448 n= 3 l= 2 -15.8725858458942 n= 4 l= 0 -4.3614793570772 n= 4 l= 1 -2.8639281148569 n= 4 l= 2 -0.6733658739886 n= 5 l= 0 -0.2990520250296 n= 5 l= 1 -0.0846291488127 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3554.8109695663329 Ekin = 6131.6984332392067 EHart = 2373.4031665331877 Exc = -154.5644615089792 Eec = -14228.3466914947494 Etot = Ekin + EHart + Exc + Eec Etot = -5877.8095532313346 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.29823160231016 l mu 0 1 0.10898681850340 l mu 0 2 0.57386307733927 l mu 0 3 1.23987634952094 l mu 0 4 2.06969476242590 l mu 1 0 -2.85999124944189 l mu 1 1 -0.08572368576353 l mu 1 2 0.22759178382405 l mu 1 3 0.72753364873819 l mu 1 4 1.43086139423724 l mu 2 0 -0.66922126350368 l mu 2 1 0.13115714402571 l mu 2 2 0.48716389440783 l mu 2 3 1.04763772020146 l mu 2 4 1.79950467870152 l mu 3 0 0.27648137776630 l mu 3 1 0.64997190555853 l mu 3 2 1.12373981064814 l mu 3 3 1.70182465436407 l mu 3 4 2.43925105104034 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5