*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Es6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 99 max.ocupied.N 7 total.electron 99.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.079 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-31183.3288183821642 (Hartree) NormRD=710567.3435528740520 SCF= 2 Eeigen=-24762.5197001413035 (Hartree) NormRD=695603.1451364421519 SCF= 3 Eeigen=-22187.8801948767177 (Hartree) NormRD=587186.1512518057134 SCF= 4 Eeigen=-21919.6993553095563 (Hartree) NormRD=275339.4142504281481 SCF= 5 Eeigen=-21493.4778596564647 (Hartree) NormRD=129307.8389824990008 SCF= 6 Eeigen=-21302.0837595147823 (Hartree) NormRD=61022.9039732275996 SCF= 7 Eeigen=-21188.0844519302264 (Hartree) NormRD=28913.0550508411143 SCF= 8 Eeigen=-21134.4718317649276 (Hartree) NormRD=13748.5780539769639 SCF= 9 Eeigen=-21119.4246316187346 (Hartree) NormRD=6559.1667290540172 SCF= 10 Eeigen=-21123.3494303449115 (Hartree) NormRD=3138.9510077902619 SCF= 11 Eeigen=-21132.5242270458002 (Hartree) NormRD=1506.6134398074157 SCF= 12 Eeigen=-21140.0577220647319 (Hartree) NormRD=725.0812505387764 SCF= 13 Eeigen=-21144.3648892024758 (Hartree) NormRD=349.7627308549762 SCF= 14 Eeigen=-21146.2353762668608 (Hartree) NormRD=169.0388544125006 SCF= 15 Eeigen=-21146.7421592986939 (Hartree) NormRD= 81.8206978994292 SCF= 16 Eeigen=-21146.6106242138885 (Hartree) NormRD= 39.6538878112469 SCF= 17 Eeigen=-21146.2369018478857 (Hartree) NormRD= 19.2386352954331 SCF= 18 Eeigen=-21145.8152049007913 (Hartree) NormRD= 9.3415873127438 SCF= 19 Eeigen=-21145.4284312628843 (Hartree) NormRD= 4.5391628874286 SCF= 20 Eeigen=-21145.1053707834544 (Hartree) NormRD= 2.2069617284400 SCF= 21 Eeigen=-21144.8485513664273 (Hartree) NormRD= 1.0735782637001 SCF= 22 Eeigen=-21144.6513266539114 (Hartree) NormRD= 0.5224661393698 SCF= 23 Eeigen=-21144.5028635136659 (Hartree) NormRD= 0.2543534851906 SCF= 24 Eeigen=-21144.3927562333811 (Hartree) NormRD= 0.1238643490616 SCF= 25 Eeigen=-21144.3119411288972 (Hartree) NormRD= 0.0603339001637 SCF= 26 Eeigen=-21144.2530925340216 (Hartree) NormRD= 0.0293943060507 SCF= 27 Eeigen=-21144.2105011481144 (Hartree) NormRD= 0.0143230199258 SCF= 28 Eeigen=-21144.1798249900385 (Hartree) NormRD= 0.0069800839896 SCF= 29 Eeigen=-21144.1578148327208 (Hartree) NormRD= 0.0034019528285 SCF= 30 Eeigen=-21144.1420741601905 (Hartree) NormRD= 0.0016581586173 SCF= 31 Eeigen=-21144.1308494722034 (Hartree) NormRD= 0.0008082475855 SCF= 32 Eeigen=-21144.1228612746308 (Hartree) NormRD= 0.0003939804178 SCF= 33 Eeigen=-21144.1171887539022 (Hartree) NormRD= 0.0001920478406 SCF= 34 Eeigen=-21144.1131676445912 (Hartree) NormRD= 0.0000936143618 SCF= 35 Eeigen=-21144.1103216976881 (Hartree) NormRD= 0.0000456318849 SCF= 36 Eeigen=-21144.1083103521960 (Hartree) NormRD= 0.0000222424502 SCF= 37 Eeigen=-21144.1068907008557 (Hartree) NormRD= 0.0000108412981 SCF= 38 Eeigen=-21144.1058898730480 (Hartree) NormRD= 0.0000052839795 SCF= 39 Eeigen=-21144.1051850837939 (Hartree) NormRD= 0.0000025752505 SCF= 40 Eeigen=-21144.1046892735758 (Hartree) NormRD= 0.0000012550303 SCF= 41 Eeigen=-21144.1043408092046 (Hartree) NormRD= 0.0000006115944 SCF= 42 Eeigen=-21144.1040961212457 (Hartree) NormRD= 0.0000002979920 SCF= 43 Eeigen=-21144.1040176888891 (Hartree) NormRD= 0.0000001452722 SCF= 44 Eeigen=-21144.1038051016112 (Hartree) NormRD= 0.0000000707416 SCF= 45 Eeigen=-21144.1037204963068 (Hartree) NormRD= 0.0000000344655 SCF= 46 Eeigen=-21144.1036617297104 (Hartree) NormRD= 0.0000000167904 SCF= 47 Eeigen=-21144.1036203342883 (Hartree) NormRD= 0.0000000081791 SCF= 48 Eeigen=-21144.1035912663901 (Hartree) NormRD= 0.0000000039839 SCF= 49 Eeigen=-21144.1035709092903 (Hartree) NormRD= 0.0000000019404 SCF= 50 Eeigen=-21144.1035566813152 (Hartree) NormRD= 0.0000000009450 SCF= 51 Eeigen=-21144.1035467520305 (Hartree) NormRD= 0.0000000004602 SCF= 52 Eeigen=-21144.1035402123562 (Hartree) NormRD= 0.0000000002349 SCF= 53 Eeigen=-21144.1035380661888 (Hartree) NormRD= 0.0000000001772 SCF= 54 Eeigen=-21144.1035376287946 (Hartree) NormRD= 0.0000000001664 SCF= 55 Eeigen=-21144.1035375536594 (Hartree) NormRD= 0.0000000001646 SCF= 56 Eeigen=-21144.1035375395804 (Hartree) NormRD= 0.0000000001643 SCF= 57 Eeigen=-21144.1035375261963 (Hartree) NormRD= 0.0000000001640 SCF= 58 Eeigen=-21144.1035375124920 (Hartree) NormRD= 0.0000000001636 SCF= 59 Eeigen=-21144.1035374985768 (Hartree) NormRD= 0.0000000001633 SCF= 60 Eeigen=-21144.1035374848980 (Hartree) NormRD= 0.0000000001630 SCF= 61 Eeigen=-21144.1035374711537 (Hartree) NormRD= 0.0000000001626 SCF= 62 Eeigen=-21144.1035374574931 (Hartree) NormRD= 0.0000000001623 SCF= 63 Eeigen=-21144.1035374438870 (Hartree) NormRD= 0.0000000001620 SCF= 64 Eeigen=-21144.1035374302046 (Hartree) NormRD= 0.0000000001617 SCF= 65 Eeigen=-21144.1035374167623 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4964.5847720176989 n= 2 l= 0 -956.7873158008999 n= 2 l= 1 -793.2450820699519 n= 3 l= 0 -247.4487683480170 n= 3 l= 1 -202.2966892823911 n= 3 l= 2 -162.1773641677741 n= 4 l= 0 -65.4386467380215 n= 4 l= 1 -50.5120587167563 n= 4 l= 2 -35.3164896771472 n= 4 l= 3 -19.7630682161704 n= 5 l= 0 -14.8250974969413 n= 5 l= 1 -9.9663499798734 n= 5 l= 2 -4.7914108910682 n= 5 l= 3 -0.1027829557795 n= 6 l= 0 -1.9710850995883 n= 6 l= 1 -0.8492782006189 n= 7 l= 0 -0.0546010085128 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21144.1035374167623 Ekin = 39763.8949399684425 EHart = 12483.7350056277519 Exc = -524.2318377012875 Eec = -85179.1403998919268 Etot = Ekin + EHart + Exc + Eec Etot = -33455.7422919970195 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.97028142650451 l mu 0 1 -0.06184396423912 l mu 0 2 0.63142996892749 l mu 0 3 1.71000160748850 l mu 0 4 3.09765816833755 l mu 1 0 -0.84794402875189 l mu 1 1 0.16036193110891 l mu 1 2 0.95924871853610 l mu 1 3 2.13992982550169 l mu 1 4 3.63569155317997 l mu 2 0 0.05634695319359 l mu 2 1 0.57383552516754 l mu 2 2 1.50129723185529 l mu 2 3 2.77685921838983 l mu 2 4 4.36160753074241 l mu 3 0 -0.09671605978710 l mu 3 1 0.49679340983452 l mu 3 2 1.26104913053197 l mu 3 3 2.36534855355529 l mu 3 4 3.82738471624692 l mu 4 0 0.77343541438935 l mu 4 1 1.63051582011114 l mu 4 2 2.73040714665883 l mu 4 3 4.13673316103859 l mu 4 4 5.88381762254518 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5