*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bk9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 97 max.ocupied.N 7 total.electron 97.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.398 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 9.00000 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=-29131.7192381416753 (Hartree) NormRD=639430.9617972790729 SCF= 2 Eeigen=-23203.9149767757917 (Hartree) NormRD=628504.9731486855308 SCF= 3 Eeigen=-21068.7749273395239 (Hartree) NormRD=515403.5491859085159 SCF= 4 Eeigen=-20805.2937944330479 (Hartree) NormRD=241283.7246972915309 SCF= 5 Eeigen=-20389.8847275470544 (Hartree) NormRD=113217.7279370978940 SCF= 6 Eeigen=-20206.0190042078102 (Hartree) NormRD=53372.7729616814468 SCF= 7 Eeigen=-20095.7791225976871 (Hartree) NormRD=25263.2268230589398 SCF= 8 Eeigen=-20042.6042423866820 (Hartree) NormRD=12001.7402939765416 SCF= 9 Eeigen=-20026.0953506211445 (Hartree) NormRD=5720.5359273750137 SCF= 10 Eeigen=-20028.2983862157453 (Hartree) NormRD=2735.0795869761760 SCF= 11 Eeigen=-20036.6520211694369 (Hartree) NormRD=1311.5107108253212 SCF= 12 Eeigen=-20044.4677075640247 (Hartree) NormRD=630.5877617282445 SCF= 13 Eeigen=-20049.6982629604463 (Hartree) NormRD=303.9076839461974 SCF= 14 Eeigen=-20052.6641418367763 (Hartree) NormRD=146.7570780847587 SCF= 15 Eeigen=-20054.2029197568663 (Hartree) NormRD= 70.9836487551873 SCF= 16 Eeigen=-20054.9547707820238 (Hartree) NormRD= 34.3795619853934 SCF= 17 Eeigen=-20055.2988733558959 (Hartree) NormRD= 16.6706266279086 SCF= 18 Eeigen=-20055.4424448995123 (Hartree) NormRD= 8.0907291996164 SCF= 19 Eeigen=-20055.4902272650579 (Hartree) NormRD= 3.9297534603912 SCF= 20 Eeigen=-20055.4953073105025 (Hartree) NormRD= 1.9100294021616 SCF= 21 Eeigen=-20055.4838949353034 (Hartree) NormRD= 0.9288630150246 SCF= 22 Eeigen=-20055.4675952016441 (Hartree) NormRD= 0.4519290823587 SCF= 23 Eeigen=-20055.4515593422111 (Hartree) NormRD= 0.2199697602656 SCF= 24 Eeigen=-20055.4377251740661 (Hartree) NormRD= 0.1071028131121 SCF= 25 Eeigen=-20055.4265435715206 (Hartree) NormRD= 0.0521627176779 SCF= 26 Eeigen=-20055.4178311336509 (Hartree) NormRD= 0.0254108312079 SCF= 27 Eeigen=-20055.4112007145959 (Hartree) NormRD= 0.0123810649817 SCF= 28 Eeigen=-20055.4062369698368 (Hartree) NormRD= 0.0060333847141 SCF= 29 Eeigen=-20055.4025808325096 (Hartree) NormRD= 0.0029404501390 SCF= 30 Eeigen=-20055.3998938774239 (Hartree) NormRD= 0.0014331892719 SCF= 31 Eeigen=-20055.3979521504152 (Hartree) NormRD= 0.0006985857263 SCF= 32 Eeigen=-20055.3965530075657 (Hartree) NormRD= 0.0003405279614 SCF= 33 Eeigen=-20055.3955507428582 (Hartree) NormRD= 0.0001659948765 SCF= 34 Eeigen=-20055.3948367064804 (Hartree) NormRD= 0.0000809167625 SCF= 35 Eeigen=-20055.3943306009714 (Hartree) NormRD= 0.0000394437039 SCF= 36 Eeigen=-20055.3939755091924 (Hartree) NormRD= 0.0000192268730 SCF= 37 Eeigen=-20055.3937255420715 (Hartree) NormRD= 0.0000093718710 SCF= 38 Eeigen=-20055.3935508339964 (Hartree) NormRD= 0.0000045680120 SCF= 39 Eeigen=-20055.3934292960294 (Hartree) NormRD= 0.0000022264274 SCF= 40 Eeigen=-20055.3933451367047 (Hartree) NormRD= 0.0000010850953 SCF= 41 Eeigen=-20055.3932871358084 (Hartree) NormRD= 0.0000005288145 SCF= 42 Eeigen=-20055.3932473586719 (Hartree) NormRD= 0.0000002577041 SCF= 43 Eeigen=-20055.3932183191355 (Hartree) NormRD= 0.0000001255750 SCF= 44 Eeigen=-20055.3931992385369 (Hartree) NormRD= 0.0000000611847 SCF= 45 Eeigen=-20055.3931882722609 (Hartree) NormRD= 0.0000000298109 SCF= 46 Eeigen=-20055.3931803070518 (Hartree) NormRD= 0.0000000145236 SCF= 47 Eeigen=-20055.3931750064658 (Hartree) NormRD= 0.0000000070753 SCF= 48 Eeigen=-20055.3931715211620 (Hartree) NormRD= 0.0000000034466 SCF= 49 Eeigen=-20055.3931692515289 (Hartree) NormRD= 0.0000000016788 SCF= 50 Eeigen=-20055.3931677913388 (Hartree) NormRD= 0.0000000008177 SCF= 51 Eeigen=-20055.3931668656514 (Hartree) NormRD= 0.0000000003982 SCF= 52 Eeigen=-20055.3931663949625 (Hartree) NormRD= 0.0000000002258 SCF= 53 Eeigen=-20055.3931662679388 (Hartree) NormRD= 0.0000000001835 SCF= 54 Eeigen=-20055.3931662431569 (Hartree) NormRD= 0.0000000001755 SCF= 55 Eeigen=-20055.3931662386531 (Hartree) NormRD= 0.0000000001740 SCF= 56 Eeigen=-20055.3931662372997 (Hartree) NormRD= 0.0000000001737 SCF= 57 Eeigen=-20055.3931662362920 (Hartree) NormRD= 0.0000000001733 SCF= 58 Eeigen=-20055.3931662352043 (Hartree) NormRD= 0.0000000001730 SCF= 59 Eeigen=-20055.3931662342948 (Hartree) NormRD= 0.0000000001726 SCF= 60 Eeigen=-20055.3931662332980 (Hartree) NormRD= 0.0000000001723 SCF= 61 Eeigen=-20055.3931662322902 (Hartree) NormRD= 0.0000000001719 SCF= 62 Eeigen=-20055.3931662308642 (Hartree) NormRD= 0.0000000001716 SCF= 63 Eeigen=-20055.3931662297691 (Hartree) NormRD= 0.0000000001713 SCF= 64 Eeigen=-20055.3931662290415 (Hartree) NormRD= 0.0000000001709 SCF= 65 Eeigen=-20055.3931662276191 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4728.8359614200581 n= 2 l= 0 -904.1228481979915 n= 2 l= 1 -754.3058006178226 n= 3 l= 0 -232.4283161120123 n= 3 l= 1 -190.8979452118351 n= 3 l= 2 -153.0377201159295 n= 4 l= 0 -60.8711695488540 n= 4 l= 1 -47.1370646254902 n= 4 l= 2 -32.8132530390279 n= 4 l= 3 -17.9693744600273 n= 5 l= 0 -13.7380151994433 n= 5 l= 1 -9.3042408283482 n= 5 l= 2 -4.4851181858672 n= 5 l= 3 -0.1323028765523 n= 6 l= 0 -1.9183321583967 n= 6 l= 1 -0.8821148181836 n= 7 l= 0 -0.1390013032136 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20055.3931662276191 Ekin = 37475.8714491812279 EHart = 11867.7420908340318 Exc = -504.8289257048644 Eec = -80596.2194248143496 Etot = Ekin + EHart + Exc + Eec Etot = -31757.4348105039535 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.91735555707661 l mu 0 1 -0.14233486966944 l mu 0 2 0.14468091528795 l mu 0 3 0.56261357943770 l mu 0 4 1.14578449032493 l mu 1 0 -0.88064830460765 l mu 1 1 -0.00897371913538 l mu 1 2 0.28340459443534 l mu 1 3 0.74751245202002 l mu 1 4 1.37174813333346 l mu 2 0 -0.03300170122080 l mu 2 1 0.17902975990292 l mu 2 2 0.54210573153179 l mu 2 3 1.06339652980599 l mu 2 4 1.73278925723298 l mu 3 0 -0.12716629460278 l mu 3 1 0.19958185125469 l mu 3 2 0.51668740876212 l mu 3 3 0.97013639924034 l mu 3 4 1.56551759652470 l mu 4 0 0.33181541196290 l mu 4 1 0.71616975071411 l mu 4 2 1.21228621852606 l mu 4 3 1.82035726503521 l mu 4 4 2.55172966783823 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5