*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lr10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 103 max.ocupied.N 7 total.electron 103.0000 valence.electron 25.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.485 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 10.00000 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=-35501.3991812489403 (Hartree) NormRD=869805.6365984124132 SCF= 2 Eeigen=-28300.7456289802758 (Hartree) NormRD=848813.5433464124799 SCF= 3 Eeigen=-24535.6625355650613 (Hartree) NormRD=732104.2522165996488 SCF= 4 Eeigen=-24202.2659556960061 (Hartree) NormRD=344595.8514205747633 SCF= 5 Eeigen=-23838.5861293167036 (Hartree) NormRD=162183.8803787677316 SCF= 6 Eeigen=-23633.5093677093901 (Hartree) NormRD=76741.4234739833773 SCF= 7 Eeigen=-23511.9663716814284 (Hartree) NormRD=36451.0585649483546 SCF= 8 Eeigen=-23455.9943444598139 (Hartree) NormRD=17373.7252757815659 SCF= 9 Eeigen=-23441.3756963640662 (Hartree) NormRD=8307.1224040002780 SCF= 10 Eeigen=-23446.2620348073797 (Hartree) NormRD=3983.8316130212352 SCF= 11 Eeigen=-23455.9804173104530 (Hartree) NormRD=1915.8373001999512 SCF= 12 Eeigen=-23463.9338389701916 (Hartree) NormRD=923.6204057691527 SCF= 13 Eeigen=-23468.9819276899798 (Hartree) NormRD=446.2026220701331 SCF= 14 Eeigen=-23471.9408802362559 (Hartree) NormRD=215.9336834164627 SCF= 15 Eeigen=-23473.6961488731176 (Hartree) NormRD=104.6367405900491 SCF= 16 Eeigen=-23474.7869452715422 (Hartree) NormRD= 50.7622007541974 SCF= 17 Eeigen=-23475.4916615833790 (Hartree) NormRD= 24.6479244247843 SCF= 18 Eeigen=-23475.9537117076579 (Hartree) NormRD= 11.9769406358891 SCF= 19 Eeigen=-23476.2573543345206 (Hartree) NormRD= 5.8234066002965 SCF= 20 Eeigen=-23476.4540238488953 (Hartree) NormRD= 2.8329070658191 SCF= 21 Eeigen=-23476.5804068805119 (Hartree) NormRD= 1.3787111294563 SCF= 22 Eeigen=-23476.6604223517134 (Hartree) NormRD= 0.6712268884709 SCF= 23 Eeigen=-23476.7101721528561 (Hartree) NormRD= 0.3268841241838 SCF= 24 Eeigen=-23476.7405841253021 (Hartree) NormRD= 0.1592296285598 SCF= 25 Eeigen=-23476.7587830891753 (Hartree) NormRD= 0.0775782160913 SCF= 26 Eeigen=-23476.7692974054371 (Hartree) NormRD= 0.0378028063721 SCF= 27 Eeigen=-23476.7751688147764 (Hartree) NormRD= 0.0184230606771 SCF= 28 Eeigen=-23476.7782704760793 (Hartree) NormRD= 0.0089792429838 SCF= 29 Eeigen=-23476.7798536241062 (Hartree) NormRD= 0.0043767100770 SCF= 30 Eeigen=-23476.7804461404266 (Hartree) NormRD= 0.0021334101207 SCF= 31 Eeigen=-23476.7805517716733 (Hartree) NormRD= 0.0010399479396 SCF= 32 Eeigen=-23476.7804253229224 (Hartree) NormRD= 0.0005069350230 SCF= 33 Eeigen=-23476.7802047243676 (Hartree) NormRD= 0.0002471099105 SCF= 34 Eeigen=-23476.7799637615317 (Hartree) NormRD= 0.0001204536192 SCF= 35 Eeigen=-23476.7797386836610 (Hartree) NormRD= 0.0000587133435 SCF= 36 Eeigen=-23476.7795427941528 (Hartree) NormRD= 0.0000286178617 SCF= 37 Eeigen=-23476.7793827068745 (Hartree) NormRD= 0.0000139481939 SCF= 38 Eeigen=-23476.7792556275417 (Hartree) NormRD= 0.0000067979271 SCF= 39 Eeigen=-23476.7791570878871 (Hartree) NormRD= 0.0000033129179 SCF= 40 Eeigen=-23476.7790820537630 (Hartree) NormRD= 0.0000016144283 SCF= 41 Eeigen=-23476.7790257375054 (Hartree) NormRD= 0.0000007866824 SCF= 42 Eeigen=-23476.7789839669931 (Hartree) NormRD= 0.0000003833117 SCF= 43 Eeigen=-23476.7789550617053 (Hartree) NormRD= 0.0000001867568 SCF= 44 Eeigen=-23476.7789315881964 (Hartree) NormRD= 0.0000000909847 SCF= 45 Eeigen=-23476.7789151693723 (Hartree) NormRD= 0.0000000443233 SCF= 46 Eeigen=-23476.7789034421330 (Hartree) NormRD= 0.0000000215907 SCF= 47 Eeigen=-23476.7788950866016 (Hartree) NormRD= 0.0000000105165 SCF= 48 Eeigen=-23476.7788891630335 (Hartree) NormRD= 0.0000000051221 SCF= 49 Eeigen=-23476.7788849829485 (Hartree) NormRD= 0.0000000024945 SCF= 50 Eeigen=-23476.7788820479836 (Hartree) NormRD= 0.0000000012148 SCF= 51 Eeigen=-23476.7788799957598 (Hartree) NormRD= 0.0000000005916 SCF= 52 Eeigen=-23476.7788785676566 (Hartree) NormRD= 0.0000000002880 SCF= 53 Eeigen=-23476.7788779818802 (Hartree) NormRD= 0.0000000001943 SCF= 54 Eeigen=-23476.7788778444265 (Hartree) NormRD= 0.0000000001748 SCF= 55 Eeigen=-23476.7788778191352 (Hartree) NormRD= 0.0000000001713 SCF= 56 Eeigen=-23476.7788778143731 (Hartree) NormRD= 0.0000000001707 SCF= 57 Eeigen=-23476.7788778122376 (Hartree) NormRD= 0.0000000001703 SCF= 58 Eeigen=-23476.7788778097056 (Hartree) NormRD= 0.0000000001700 SCF= 59 Eeigen=-23476.7788778072099 (Hartree) NormRD= 0.0000000001697 SCF= 60 Eeigen=-23476.7788778046743 (Hartree) NormRD= 0.0000000001693 SCF= 61 Eeigen=-23476.7788778021531 (Hartree) NormRD= 0.0000000001690 SCF= 62 Eeigen=-23476.7788777995993 (Hartree) NormRD= 0.0000000001686 SCF= 63 Eeigen=-23476.7788777971473 (Hartree) NormRD= 0.0000000001683 SCF= 64 Eeigen=-23476.7788777946553 (Hartree) NormRD= 0.0000000001680 SCF= 65 Eeigen=-23476.7788777917958 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5461.1645589876352 n= 2 l= 0 -1069.6436160857129 n= 2 l= 1 -875.1536057482654 n= 3 l= 0 -280.0097466684323 n= 3 l= 1 -226.7327290839488 n= 3 l= 2 -181.6737216459594 n= 4 l= 0 -75.6551551418614 n= 4 l= 1 -58.0628891113281 n= 4 l= 2 -40.9839843943692 n= 4 l= 3 -23.9460504312242 n= 5 l= 0 -17.5802155531929 n= 5 l= 1 -11.7759225703500 n= 5 l= 2 -5.8403449663877 n= 5 l= 3 -0.4344942330319 n= 6 l= 0 -2.4592047608289 n= 6 l= 1 -1.1117289735058 n= 6 l= 2 -0.0559548502491 n= 7 l= 0 -0.1842701275383 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -23476.7788777917958 Ekin = 44668.0036056321187 EHart = 13745.5646071701412 Exc = -564.0040619151436 Eec = -94886.6862443752034 Etot = Ekin + EHart + Exc + Eec Etot = -37037.1220934880839 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.45827970455867 l mu 0 1 -0.19837764159871 l mu 0 2 0.06601095292720 l mu 0 3 0.36679153761739 l mu 0 4 0.80071845296958 l mu 1 0 -1.11035664872949 l mu 1 1 -0.03440604247381 l mu 1 2 0.18340664131158 l mu 1 3 0.53031464708352 l mu 1 4 1.00705274097984 l mu 2 0 -0.05532728577179 l mu 2 1 0.12474481872982 l mu 2 2 0.39897041463496 l mu 2 3 0.80058903058909 l mu 2 4 1.32325173758367 l mu 3 0 -0.42517698576412 l mu 3 1 0.16347410641027 l mu 3 2 0.40820804398315 l mu 3 3 0.76187479199208 l mu 3 4 1.22827218465257 l mu 4 0 0.27445527608571 l mu 4 1 0.58568511663129 l mu 4 2 0.99372708594949 l mu 4 3 1.49431639575700 l mu 4 4 2.08803032814736 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5