*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bi10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 83 max.ocupied.N 6 total.electron 83.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 grid.num 12000 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 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.70000 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=-17615.2804711920580 (Hartree) NormRD=286411.2629370827344 SCF= 2 Eeigen=-14828.1754943880587 (Hartree) NormRD=299846.1215446621063 SCF= 3 Eeigen=-14310.5823014276575 (Hartree) NormRD=276345.8490180223598 SCF= 4 Eeigen=-14317.2466084552671 (Hartree) NormRD=269051.5972810055828 SCF= 5 Eeigen=-14684.1438102271131 (Hartree) NormRD=126364.4787502514664 SCF= 6 Eeigen=-14132.7958246165836 (Hartree) NormRD=56593.4607318019262 SCF= 7 Eeigen=-13634.4473996963843 (Hartree) NormRD=27302.6372905889111 SCF= 8 Eeigen=-13446.2503820191887 (Hartree) NormRD=12876.2526147046083 SCF= 9 Eeigen=-13352.2922018291247 (Hartree) NormRD=6086.3098943328341 SCF= 10 Eeigen=-13310.8734661729504 (Hartree) NormRD=2884.1425241597603 SCF= 11 Eeigen=-13295.5990794467980 (Hartree) NormRD=1370.4610410789410 SCF= 12 Eeigen=-13291.7228804729402 (Hartree) NormRD=653.0615581606323 SCF= 13 Eeigen=-13292.0318737539219 (Hartree) NormRD=312.0882112359953 SCF= 14 Eeigen=-13293.4658117760264 (Hartree) NormRD=149.5481071438890 SCF= 15 Eeigen=-13294.9200022996683 (Hartree) NormRD= 71.8428527171883 SCF= 16 Eeigen=-13296.0815104354770 (Hartree) NormRD= 34.5916672376931 SCF= 17 Eeigen=-13296.9171913883511 (Hartree) NormRD= 16.6884952167379 SCF= 18 Eeigen=-13297.4826230685467 (Hartree) NormRD= 8.0651815086056 SCF= 19 Eeigen=-13297.8462475097112 (Hartree) NormRD= 3.9036194075212 SCF= 20 Eeigen=-13298.0714369372363 (Hartree) NormRD= 1.8918000782847 SCF= 21 Eeigen=-13298.2053601030020 (Hartree) NormRD= 0.9178217377220 SCF= 22 Eeigen=-13298.2813199139018 (Hartree) NormRD= 0.4458328093291 SCF= 23 Eeigen=-13298.3222782899466 (Hartree) NormRD= 0.2166674687680 SCF= 24 Eeigen=-13298.3423856435456 (Hartree) NormRD= 0.1053658981686 SCF= 25 Eeigen=-13298.3510552967527 (Hartree) NormRD= 0.0512668223014 SCF= 26 Eeigen=-13298.3531473919702 (Hartree) NormRD= 0.0249558931986 SCF= 27 Eeigen=-13298.3520671889328 (Hartree) NormRD= 0.0121526742336 SCF= 28 Eeigen=-13298.3493334695468 (Hartree) NormRD= 0.0059196575447 SCF= 29 Eeigen=-13298.3464794867486 (Hartree) NormRD= 0.0028842041179 SCF= 30 Eeigen=-13298.3438241161912 (Hartree) NormRD= 0.0014055231475 SCF= 31 Eeigen=-13298.3415261255395 (Hartree) NormRD= 0.0006850368674 SCF= 32 Eeigen=-13298.3396304028665 (Hartree) NormRD= 0.0003339166576 SCF= 33 Eeigen=-13298.3381178798263 (Hartree) NormRD= 0.0001627785589 SCF= 34 Eeigen=-13298.3369401480904 (Hartree) NormRD= 0.0000793560809 SCF= 35 Eeigen=-13298.3360398939585 (Hartree) NormRD= 0.0000386881434 SCF= 36 Eeigen=-13298.3353616248969 (Hartree) NormRD= 0.0000188617751 SCF= 37 Eeigen=-13298.3348565097422 (Hartree) NormRD= 0.0000091957658 SCF= 38 Eeigen=-13298.3344839198053 (Hartree) NormRD= 0.0000044832063 SCF= 39 Eeigen=-13298.3342112730024 (Hartree) NormRD= 0.0000021856510 SCF= 40 Eeigen=-13298.3340131127406 (Hartree) NormRD= 0.0000010655179 SCF= 41 Eeigen=-13298.3338699314609 (Hartree) NormRD= 0.0000005194286 SCF= 42 Eeigen=-13298.3337670039127 (Hartree) NormRD= 0.0000002532060 SCF= 43 Eeigen=-13298.3336933472565 (Hartree) NormRD= 0.0000001234251 SCF= 44 Eeigen=-13298.3336408494597 (Hartree) NormRD= 0.0000000601608 SCF= 45 Eeigen=-13298.3336035681641 (Hartree) NormRD= 0.0000000293226 SCF= 46 Eeigen=-13298.3335771802358 (Hartree) NormRD= 0.0000000142913 SCF= 47 Eeigen=-13298.3335585591467 (Hartree) NormRD= 0.0000000069649 SCF= 48 Eeigen=-13298.3335454556327 (Hartree) NormRD= 0.0000000033942 SCF= 49 Eeigen=-13298.3335362588041 (Hartree) NormRD= 0.0000000016540 SCF= 50 Eeigen=-13298.3335298197799 (Hartree) NormRD= 0.0000000008060 SCF= 51 Eeigen=-13298.3335253221740 (Hartree) NormRD= 0.0000000003927 SCF= 52 Eeigen=-13298.3335227955286 (Hartree) NormRD= 0.0000000002248 SCF= 53 Eeigen=-13298.3335220468507 (Hartree) NormRD= 0.0000000001839 SCF= 54 Eeigen=-13298.3335218948414 (Hartree) NormRD= 0.0000000001761 SCF= 55 Eeigen=-13298.3335218674929 (Hartree) NormRD= 0.0000000001747 SCF= 56 Eeigen=-13298.3335218605553 (Hartree) NormRD= 0.0000000001743 SCF= 57 Eeigen=-13298.3335218535994 (Hartree) NormRD= 0.0000000001740 SCF= 58 Eeigen=-13298.3335218466691 (Hartree) NormRD= 0.0000000001736 SCF= 59 Eeigen=-13298.3335218397824 (Hartree) NormRD= 0.0000000001733 SCF= 60 Eeigen=-13298.3335218328866 (Hartree) NormRD= 0.0000000001729 SCF= 61 Eeigen=-13298.3335218259836 (Hartree) NormRD= 0.0000000001726 SCF= 62 Eeigen=-13298.3335218190750 (Hartree) NormRD= 0.0000000001722 SCF= 63 Eeigen=-13298.3335218121738 (Hartree) NormRD= 0.0000000001719 SCF= 64 Eeigen=-13298.3335218053235 (Hartree) NormRD= 0.0000000001715 SCF= 65 Eeigen=-13298.3335217984313 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3295.6590483913296 n= 2 l= 0 -593.0005568799361 n= 2 l= 1 -511.7377247133173 n= 3 l= 0 -143.1553155312641 n= 3 l= 1 -119.8731134396509 n= 3 l= 2 -94.8386830999920 n= 4 l= 0 -32.7708455108764 n= 4 l= 1 -25.0961226478002 n= 4 l= 2 -15.8279295021526 n= 4 l= 3 -5.5662231453090 n= 5 l= 0 -5.7220329038018 n= 5 l= 1 -3.5400797565234 n= 5 l= 2 -1.0053320799320 n= 6 l= 0 -0.5303383103188 n= 6 l= 1 -0.1761441815117 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13298.3335217984313 Ekin = 24292.5095723281265 EHart = 8282.8175513738515 Exc = -384.2303104428161 Eec = -53646.3131210161446 Etot = Ekin + EHart + Exc + Eec Etot = -21455.2163077569821 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.52886145896615 l mu 0 1 0.00142593615249 l mu 0 2 0.25117559221389 l mu 0 3 0.63923272852301 l mu 0 4 1.14957244052775 l mu 1 0 -3.53424913322666 l mu 1 1 -0.18536108098095 l mu 1 2 0.08172639195881 l mu 1 3 0.36437645642699 l mu 1 4 0.78239786665179 l mu 2 0 -1.00146955662942 l mu 2 1 0.06752181782614 l mu 2 2 0.26899903995240 l mu 2 3 0.60570269332130 l mu 2 4 1.06954364369355 l mu 3 0 0.17568309578264 l mu 3 1 0.39865304745869 l mu 3 2 0.69071862025268 l mu 3 3 1.07060456628808 l mu 3 4 1.56300549087731 l mu 4 0 0.28804610354756 l mu 4 1 0.60169384670236 l mu 4 2 1.01091973054813 l mu 4 3 1.51469348890278 l mu 4 4 2.11551042569275 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5