*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo8.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 42 max.ocupied.N 5 total.electron 42.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.351 grid.num 9000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.60000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.50000 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=-3289.6775379613205 (Hartree) NormRD=13557.8858055843339 SCF= 2 Eeigen=-2805.6385043123287 (Hartree) NormRD=12796.0305194145294 SCF= 3 Eeigen=-2794.9839257595386 (Hartree) NormRD=12390.1823738566400 SCF= 4 Eeigen=-2827.0497551310432 (Hartree) NormRD=2011.7190859465209 SCF= 5 Eeigen=-2295.0612302955201 (Hartree) NormRD=367.7312094576333 SCF= 6 Eeigen=-2679.8616236381281 (Hartree) NormRD=192.6900280943879 SCF= 7 Eeigen=-2302.4548702622706 (Hartree) NormRD= 35.2182573721463 SCF= 8 Eeigen=-2550.7310399990138 (Hartree) NormRD= 12.7197492936082 SCF= 9 Eeigen=-2361.5540166239007 (Hartree) NormRD= 6.9427221131891 SCF= 10 Eeigen=-2510.1041026344296 (Hartree) NormRD= 4.8893338632843 SCF= 11 Eeigen=-2374.9893897804363 (Hartree) NormRD= 3.9421260807530 SCF= 12 Eeigen=-2499.8246903788645 (Hartree) NormRD= 3.5501547457413 SCF= 13 Eeigen=-2378.5888154704521 (Hartree) NormRD= 3.3159459291217 SCF= 14 Eeigen=-2496.6403795403621 (Hartree) NormRD= 3.2134361019200 SCF= 15 Eeigen=-2379.6466220524576 (Hartree) NormRD= 3.1467615954857 SCF= 16 Eeigen=-2495.6910854933071 (Hartree) NormRD= 3.1167633305610 SCF= 17 Eeigen=-2379.9673971993507 (Hartree) NormRD= 3.0965332592005 SCF= 18 Eeigen=-2495.3948387656228 (Hartree) NormRD= 3.0874466041688 SCF= 19 Eeigen=-2380.0655748114223 (Hartree) NormRD= 3.0812968457408 SCF= 20 Eeigen=-2495.3044293373619 (Hartree) NormRD= 3.0784964271573 SCF= 21 Eeigen=-2380.0960127199837 (Hartree) NormRD= 3.0765912198760 SCF= 22 Eeigen=-2495.2763665988646 (Hartree) NormRD= 3.0757310337154 SCF= 23 Eeigen=-2380.1053604225481 (Hartree) NormRD= 3.0751545041222 SCF= 24 Eeigen=-2495.2679399409681 (Hartree) NormRD= 3.0748893409183 SCF= 25 Eeigen=-2380.1082411007378 (Hartree) NormRD= 3.0746958408293 SCF= 26 Eeigen=-2495.2650005617093 (Hartree) NormRD= 3.0746116672518 SCF= 27 Eeigen=-2380.1091658645582 (Hartree) NormRD= 3.0745515499804 SCF= 28 Eeigen=-2495.2641288146929 (Hartree) NormRD= 3.0745251382646 SCF= 29 Eeigen=-2380.1094549320451 (Hartree) NormRD= 3.0745052416572 SCF= 30 Eeigen=-2495.2638309334775 (Hartree) NormRD= 3.0744968213712 SCF= 31 Eeigen=-2380.1095478643947 (Hartree) NormRD= 3.0744824798910 SCF= 32 Eeigen=-2495.2635808498690 (Hartree) NormRD= 3.0744787576270 SCF= 33 Eeigen=-2380.1095939648130 (Hartree) NormRD= 3.0744827166271 SCF= 34 Eeigen=-2436.8885625578332 (Hartree) NormRD= 0.2113707667666 SCF= 35 Eeigen=-2421.0169911585185 (Hartree) NormRD= 0.0681119363245 SCF= 36 Eeigen=-2418.8310740505376 (Hartree) NormRD= 0.0082759828194 SCF= 37 Eeigen=-2419.3448027303621 (Hartree) NormRD= 0.0009533213126 SCF= 38 Eeigen=-2417.9695615434980 (Hartree) NormRD= 0.0005130098582 SCF= 39 Eeigen=-2419.3824378435329 (Hartree) NormRD= 0.0006337242979 SCF= 40 Eeigen=-2418.6539337864242 (Hartree) NormRD= 0.0000014471138 SCF= 41 Eeigen=-2418.6240865186169 (Hartree) NormRD= 0.0000001535700 SCF= 42 Eeigen=-2418.6233968998213 (Hartree) NormRD= 0.0000000565964 SCF= 43 Eeigen=-2418.6254130217440 (Hartree) NormRD= 0.0000000143759 SCF= 44 Eeigen=-2418.6194390322271 (Hartree) NormRD= 0.0000000199913 SCF= 45 Eeigen=-2418.6239483616059 (Hartree) NormRD= 0.0000000003213 SCF= 46 Eeigen=-2418.6245134567507 (Hartree) NormRD= 0.0000000001990 SCF= 47 Eeigen=-2418.6244920786899 (Hartree) NormRD= 0.0000000001453 SCF= 48 Eeigen=-2418.6244870178771 (Hartree) NormRD= 0.0000000001362 SCF= 49 Eeigen=-2418.6244863323286 (Hartree) NormRD= 0.0000000001349 SCF= 50 Eeigen=-2418.6244861175337 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -724.0820129103761 n= 2 l= 0 -102.4206624260129 n= 2 l= 1 -91.9912772196826 n= 3 l= 0 -17.3970259277706 n= 3 l= 1 -13.9556939659334 n= 3 l= 2 -8.1116875149936 n= 4 l= 0 -2.3441514661058 n= 4 l= 1 -1.4172730405057 n= 4 l= 2 -0.1368355430006 n= 5 l= 0 -0.1502624353344 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2418.6244861175337 Ekin = 4144.6594508093212 EHart = 1659.7735940286891 Exc = -119.3030068061420 Eec = -9724.6829991878767 Etot = Ekin + EHart + Exc + Eec Etot = -4039.5529611560082 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.34292969206885 l mu 0 1 -0.15683562133530 l mu 0 2 0.15453056468784 l mu 0 3 0.59889345613188 l mu 0 4 1.22240203572181 l mu 1 0 -1.41439004307467 l mu 1 1 -0.02139427995660 l mu 1 2 0.27201997992799 l mu 1 3 0.75076521491149 l mu 1 4 1.40787139804059 l mu 2 0 -0.13501376355302 l mu 2 1 0.15395192078885 l mu 2 2 0.51392863407243 l mu 2 3 1.04519131927825 l mu 2 4 1.73985243822017 l mu 3 0 0.24190215717074 l mu 3 1 0.57633899759990 l mu 3 2 1.02830292665542 l mu 3 3 1.61549246049703 l mu 3 4 2.35896655478070 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5