*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hf9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 72 max.ocupied.N 6 total.electron 72.0000 valence.electron 26.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 12000 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 1.40000 local.origin.ratio 3.70000 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 3000 matching.point.ratio 0.68000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-11405.0449388258094 (Hartree) NormRD=153800.4112699549296 SCF= 2 Eeigen=-10131.9986254433370 (Hartree) NormRD=142817.8235674098833 SCF= 3 Eeigen=-10128.6429927427489 (Hartree) NormRD=138582.9097484452359 SCF= 4 Eeigen=-10366.1753045223541 (Hartree) NormRD=46402.7644881638407 SCF= 5 Eeigen=-9483.7130563721621 (Hartree) NormRD=14759.4615314172788 SCF= 6 Eeigen=-9278.9313920630848 (Hartree) NormRD=4987.4002617321448 SCF= 7 Eeigen=-9236.2079993085681 (Hartree) NormRD=1695.0567547513426 SCF= 8 Eeigen=-9230.3283048007615 (Hartree) NormRD=581.5687572464469 SCF= 9 Eeigen=-9227.2396149206197 (Hartree) NormRD=201.4314122375361 SCF= 10 Eeigen=-9226.7817344516261 (Hartree) NormRD= 70.2633715363508 SCF= 11 Eeigen=-9226.9320339154820 (Hartree) NormRD= 24.6404319205948 SCF= 12 Eeigen=-9227.2574999815715 (Hartree) NormRD= 8.6763238083939 SCF= 13 Eeigen=-9227.4432322030607 (Hartree) NormRD= 3.0644145851861 SCF= 14 Eeigen=-9227.5165714973064 (Hartree) NormRD= 1.0851229689663 SCF= 15 Eeigen=-9227.5214299463914 (Hartree) NormRD= 0.3849022796390 SCF= 16 Eeigen=-9227.5005192108656 (Hartree) NormRD= 0.1367257443798 SCF= 17 Eeigen=-9227.4741411667001 (Hartree) NormRD= 0.0486216229950 SCF= 18 Eeigen=-9227.4508354128666 (Hartree) NormRD= 0.0173050182440 SCF= 19 Eeigen=-9227.4329202551889 (Hartree) NormRD= 0.0061629213161 SCF= 20 Eeigen=-9227.4201981363985 (Hartree) NormRD= 0.0021958481877 SCF= 21 Eeigen=-9227.4115638055991 (Hartree) NormRD= 0.0007826430520 SCF= 22 Eeigen=-9227.4058704263625 (Hartree) NormRD= 0.0002790152788 SCF= 23 Eeigen=-9227.4022153506503 (Hartree) NormRD= 0.0000994861669 SCF= 24 Eeigen=-9227.3999017459410 (Hartree) NormRD= 0.0000354766141 SCF= 25 Eeigen=-9227.3985481589207 (Hartree) NormRD= 0.0000126520565 SCF= 26 Eeigen=-9227.3976256854221 (Hartree) NormRD= 0.0000045119907 SCF= 27 Eeigen=-9227.3970882582380 (Hartree) NormRD= 0.0000016091236 SCF= 28 Eeigen=-9227.3967517812216 (Hartree) NormRD= 0.0000005738452 SCF= 29 Eeigen=-9227.3965516655298 (Hartree) NormRD= 0.0000002046423 SCF= 30 Eeigen=-9227.3964292978399 (Hartree) NormRD= 0.0000000729742 SCF= 31 Eeigen=-9227.3963569639091 (Hartree) NormRD= 0.0000000260211 SCF= 32 Eeigen=-9227.3963136709426 (Hartree) NormRD= 0.0000000092776 SCF= 33 Eeigen=-9227.3962890794974 (Hartree) NormRD= 0.0000000033079 SCF= 34 Eeigen=-9227.3962740457919 (Hartree) NormRD= 0.0000000011793 SCF= 35 Eeigen=-9227.3962652981209 (Hartree) NormRD= 0.0000000004204 SCF= 36 Eeigen=-9227.3962601128787 (Hartree) NormRD= 0.0000000001499 SCF= 37 Eeigen=-9227.3962588442391 (Hartree) NormRD= 0.0000000001034 SCF= 38 Eeigen=-9227.3962586873240 (Hartree) NormRD= 0.0000000000982 SCF= 39 Eeigen=-9227.3962586715643 (Hartree) NormRD= 0.0000000000977 SCF= 40 Eeigen=-9227.3962586654725 (Hartree) NormRD= 0.0000000000975 SCF= 41 Eeigen=-9227.3962586594316 (Hartree) NormRD= 0.0000000000973 SCF= 42 Eeigen=-9227.3962586534271 (Hartree) NormRD= 0.0000000000971 SCF= 43 Eeigen=-9227.3962586473954 (Hartree) NormRD= 0.0000000000969 SCF= 44 Eeigen=-9227.3962586413872 (Hartree) NormRD= 0.0000000000967 SCF= 45 Eeigen=-9227.3962586353337 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2383.3874616344237 n= 2 l= 0 -408.0746196890725 n= 2 l= 1 -360.0601436914292 n= 3 l= 0 -92.9534247226328 n= 3 l= 1 -78.6098906685702 n= 3 l= 2 -60.7865229858125 n= 4 l= 0 -18.6681747235570 n= 4 l= 1 -13.9446566733967 n= 4 l= 2 -7.6039402065901 n= 4 l= 3 -0.5925638228447 n= 5 l= 0 -2.4400081066312 n= 5 l= 1 -1.3141418878735 n= 5 l= 2 -0.1011499634428 n= 6 l= 0 -0.1865289921729 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9227.3962586353337 Ekin = 16506.8891257985342 EHart = 5919.5176385285768 Exc = -299.3678850568548 Eec = -37175.9662986300464 Etot = Ekin + EHart + Exc + Eec Etot = -15048.9274193597903 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.43829033983878 l mu 0 1 -0.18944521459424 l mu 0 2 0.11168546744131 l mu 0 3 0.50331943112489 l mu 0 4 1.06177658144744 l mu 1 0 -1.31239197167225 l mu 1 1 -0.04078982680338 l mu 1 2 0.22599434900632 l mu 1 3 0.65165597363643 l mu 1 4 1.23520875376884 l mu 2 0 -0.10010780030269 l mu 2 1 0.14090066515955 l mu 2 2 0.47120911009460 l mu 2 3 0.95714657438363 l mu 2 4 1.59114401387068 l mu 3 0 -0.57149217934731 l mu 3 1 0.20396601259616 l mu 3 2 0.50513231296084 l mu 3 3 0.94057033572070 l mu 3 4 1.52122768179567 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5