*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ra8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 88 max.ocupied.N 7 total.electron 88.0000 valence.electron 20.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.303 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 1.50000 local.origin.ratio 2.70000 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 8.00000 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=-21074.4188884238465 (Hartree) NormRD=367822.0734608900966 SCF= 2 Eeigen=-17254.3709392694363 (Hartree) NormRD=381366.2486569042667 SCF= 3 Eeigen=-16378.8377925324548 (Hartree) NormRD=351414.7421125552501 SCF= 4 Eeigen=-16389.8944222234022 (Hartree) NormRD=342141.3717858060845 SCF= 5 Eeigen=-16855.9991172568007 (Hartree) NormRD=159582.1214304247987 SCF= 6 Eeigen=-16281.0964230515419 (Hartree) NormRD=73353.7054300260497 SCF= 7 Eeigen=-15929.5873632512248 (Hartree) NormRD=34482.2728937659776 SCF= 8 Eeigen=-15676.5491042831400 (Hartree) NormRD=16296.2289186330163 SCF= 9 Eeigen=-15546.9891710247703 (Hartree) NormRD=7713.5531195359381 SCF= 10 Eeigen=-15486.7366047157793 (Hartree) NormRD=3658.0401677825566 SCF= 11 Eeigen=-15462.0749006445749 (Hartree) NormRD=1738.6069335004156 SCF= 12 Eeigen=-15454.0101891395498 (Hartree) NormRD=828.3470121963063 SCF= 13 Eeigen=-15452.7967715318664 (Hartree) NormRD=395.6655312035007 SCF= 14 Eeigen=-15453.8842409372683 (Hartree) NormRD=189.4684315457309 SCF= 15 Eeigen=-15455.3861182620440 (Hartree) NormRD= 90.9462577571716 SCF= 16 Eeigen=-15456.6574701870122 (Hartree) NormRD= 43.7511673329847 SCF= 17 Eeigen=-15457.5669196093022 (Hartree) NormRD= 21.0883500304076 SCF= 18 Eeigen=-15458.1607088335968 (Hartree) NormRD= 10.1824200280013 SCF= 19 Eeigen=-15458.5237340965086 (Hartree) NormRD= 4.9241247471771 SCF= 20 Eeigen=-15458.7345274408890 (Hartree) NormRD= 2.3846452087274 SCF= 21 Eeigen=-15458.8489396682180 (Hartree) NormRD= 1.1560474864190 SCF= 22 Eeigen=-15458.9059565772004 (Hartree) NormRD= 0.5609924020579 SCF= 23 Eeigen=-15458.9301311544041 (Hartree) NormRD= 0.2724693322684 SCF= 24 Eeigen=-15458.9367596283191 (Hartree) NormRD= 0.1324274203567 SCF= 25 Eeigen=-15458.9342014519443 (Hartree) NormRD= 0.0644021556375 SCF= 26 Eeigen=-15458.9279798610696 (Hartree) NormRD= 0.0313360285160 SCF= 27 Eeigen=-15458.9207449373425 (Hartree) NormRD= 0.0152535808049 SCF= 28 Eeigen=-15458.9138150004401 (Hartree) NormRD= 0.0074276575978 SCF= 29 Eeigen=-15458.9077652747364 (Hartree) NormRD= 0.0036178985470 SCF= 30 Eeigen=-15458.9027643814043 (Hartree) NormRD= 0.0017626312845 SCF= 31 Eeigen=-15458.8987735078590 (Hartree) NormRD= 0.0008589070327 SCF= 32 Eeigen=-15458.8956728347384 (Hartree) NormRD= 0.0004185941392 SCF= 33 Eeigen=-15458.8933062111046 (Hartree) NormRD= 0.0002040266963 SCF= 34 Eeigen=-15458.8915267819939 (Hartree) NormRD= 0.0000994522878 SCF= 35 Eeigen=-15458.8902047862121 (Hartree) NormRD= 0.0000484803199 SCF= 36 Eeigen=-15458.8892322197316 (Hartree) NormRD= 0.0000236335953 SCF= 37 Eeigen=-15458.8885225699214 (Hartree) NormRD= 0.0000115212574 SCF= 38 Eeigen=-15458.8880083710046 (Hartree) NormRD= 0.0000056165439 SCF= 39 Eeigen=-15458.8876380425954 (Hartree) NormRD= 0.0000027379919 SCF= 40 Eeigen=-15458.8873727461450 (Hartree) NormRD= 0.0000013347022 SCF= 41 Eeigen=-15458.8871835907066 (Hartree) NormRD= 0.0000006506119 SCF= 42 Eeigen=-15458.8870492989645 (Hartree) NormRD= 0.0000003171337 SCF= 43 Eeigen=-15458.8869543272122 (Hartree) NormRD= 0.0000001545762 SCF= 44 Eeigen=-15458.8868874037798 (Hartree) NormRD= 0.0000000753392 SCF= 45 Eeigen=-15458.8868404026307 (Hartree) NormRD= 0.0000000367178 SCF= 46 Eeigen=-15458.8868074963593 (Hartree) NormRD= 0.0000000178940 SCF= 47 Eeigen=-15458.8867845272180 (Hartree) NormRD= 0.0000000087199 SCF= 48 Eeigen=-15458.8867685410114 (Hartree) NormRD= 0.0000000042491 SCF= 49 Eeigen=-15458.8867574454725 (Hartree) NormRD= 0.0000000020704 SCF= 50 Eeigen=-15458.8867497654337 (Hartree) NormRD= 0.0000000010087 SCF= 51 Eeigen=-15458.8867444645966 (Hartree) NormRD= 0.0000000004914 SCF= 52 Eeigen=-15458.8867408154019 (Hartree) NormRD= 0.0000000002394 SCF= 53 Eeigen=-15458.8867395844754 (Hartree) NormRD= 0.0000000001736 SCF= 54 Eeigen=-15458.8867393349246 (Hartree) NormRD= 0.0000000001615 SCF= 55 Eeigen=-15458.8867392938027 (Hartree) NormRD= 0.0000000001595 SCF= 56 Eeigen=-15458.8867392868069 (Hartree) NormRD= 0.0000000001592 SCF= 57 Eeigen=-15458.8867392798638 (Hartree) NormRD= 0.0000000001589 SCF= 58 Eeigen=-15458.8867392733846 (Hartree) NormRD= 0.0000000001585 SCF= 59 Eeigen=-15458.8867392666343 (Hartree) NormRD= 0.0000000001582 SCF= 60 Eeigen=-15458.8867392596258 (Hartree) NormRD= 0.0000000001579 SCF= 61 Eeigen=-15458.8867392529264 (Hartree) NormRD= 0.0000000001576 SCF= 62 Eeigen=-15458.8867392466800 (Hartree) NormRD= 0.0000000001573 SCF= 63 Eeigen=-15458.8867392397406 (Hartree) NormRD= 0.0000000001570 SCF= 64 Eeigen=-15458.8867392330740 (Hartree) NormRD= 0.0000000001566 SCF= 65 Eeigen=-15458.8867392264256 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3729.9610483178913 n= 2 l= 0 -687.5498557774602 n= 2 l= 1 -592.6122976999243 n= 3 l= 0 -170.7134339393821 n= 3 l= 1 -143.5319867820048 n= 3 l= 2 -114.4908619387979 n= 4 l= 0 -41.7407342732073 n= 4 l= 1 -32.6605061863707 n= 4 l= 2 -21.7812386134739 n= 4 l= 3 -9.9656902943074 n= 5 l= 0 -8.6365007727878 n= 5 l= 1 -5.8610047249506 n= 5 l= 2 -2.5319927776321 n= 6 l= 0 -1.2159795063184 n= 6 l= 1 -0.5881249550207 n= 7 l= 0 -0.0837572716799 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -15458.8867392264256 Ekin = 28044.2456398679824 EHart = 9418.9268888758670 Exc = -423.4600153997189 Eec = -61778.6565908570192 Etot = Ekin + EHart + Exc + Eec Etot = -24738.9440775128896 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.21463689390060 l mu 0 1 -0.08465207352147 l mu 0 2 0.30636307200062 l mu 0 3 0.91533586808609 l mu 0 4 1.72795163003408 l mu 1 0 -0.58638601635062 l mu 1 1 0.04045380649507 l mu 1 2 0.47475870429299 l mu 1 3 1.12582084881065 l mu 1 4 1.96452416785577 l mu 2 0 -2.52681164433142 l mu 2 1 -0.01874448577462 l mu 2 2 0.27869966566481 l mu 2 3 0.79424697101191 l mu 2 4 1.51445727003902 l mu 3 0 0.13788501267199 l mu 3 1 0.31027373892304 l mu 3 2 0.73202332410159 l mu 3 3 1.33952334181113 l mu 3 4 2.13112021451549 l mu 4 0 0.39797146747075 l mu 4 1 0.86331619800205 l mu 4 2 1.46200670926145 l mu 4 3 2.22360151007335 l mu 4 4 3.16786562028412 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5