*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Am8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 95 max.ocupied.N 7 total.electron 95.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 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 1.70000 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 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=-27167.7514825370163 (Hartree) NormRD=572896.6852558596293 SCF= 2 Eeigen=-21715.7572877154853 (Hartree) NormRD=565860.0146852185717 SCF= 3 Eeigen=-19991.3853054026149 (Hartree) NormRD=439327.2305371575058 SCF= 4 Eeigen=-19727.7844125931879 (Hartree) NormRD=205287.0447774894419 SCF= 5 Eeigen=-19310.6623749715400 (Hartree) NormRD=96327.9922714798740 SCF= 6 Eeigen=-19139.3113542099927 (Hartree) NormRD=45370.1647589468848 SCF= 7 Eeigen=-19036.1066565281581 (Hartree) NormRD=21457.6131412278555 SCF= 8 Eeigen=-18985.2807986654589 (Hartree) NormRD=10185.9039795291446 SCF= 9 Eeigen=-18968.1806823063052 (Hartree) NormRD=4851.3310877720651 SCF= 10 Eeigen=-18968.7321434097612 (Hartree) NormRD=2317.7512783204265 SCF= 11 Eeigen=-18975.7368689465256 (Hartree) NormRD=1110.5612283048592 SCF= 12 Eeigen=-18982.9624366966200 (Hartree) NormRD=533.5745669383870 SCF= 13 Eeigen=-18988.1133615785839 (Hartree) NormRD=256.9763195730073 SCF= 14 Eeigen=-18991.1522731004916 (Hartree) NormRD=124.0171779589545 SCF= 15 Eeigen=-18992.7516276864917 (Hartree) NormRD= 59.9547478395975 SCF= 16 Eeigen=-18993.5236439210857 (Hartree) NormRD= 29.0253275566795 SCF= 17 Eeigen=-18993.8589192537074 (Hartree) NormRD= 14.0683670625972 SCF= 18 Eeigen=-18993.9771114950236 (Hartree) NormRD= 6.8261315978924 SCF= 19 Eeigen=-18993.9944837167168 (Hartree) NormRD= 3.3146594063729 SCF= 20 Eeigen=-18993.9691932841088 (Hartree) NormRD= 1.6107234587811 SCF= 21 Eeigen=-18993.9307227320896 (Hartree) NormRD= 0.7831750263057 SCF= 22 Eeigen=-18993.8915736293093 (Hartree) NormRD= 0.3809948628626 SCF= 23 Eeigen=-18993.8564986149140 (Hartree) NormRD= 0.1854234155387 SCF= 24 Eeigen=-18993.8279207634005 (Hartree) NormRD= 0.0902747498746 SCF= 25 Eeigen=-18993.8054688840857 (Hartree) NormRD= 0.0439640269961 SCF= 26 Eeigen=-18993.7881419930454 (Hartree) NormRD= 0.0214158218875 SCF= 27 Eeigen=-18993.7750571809520 (Hartree) NormRD= 0.0104341745643 SCF= 28 Eeigen=-18993.7653110355277 (Hartree) NormRD= 0.0050845201307 SCF= 29 Eeigen=-18993.7581256937847 (Hartree) NormRD= 0.0024779652724 SCF= 30 Eeigen=-18993.7528685077123 (Hartree) NormRD= 0.0012077594784 SCF= 31 Eeigen=-18993.7490499501073 (Hartree) NormRD= 0.0005887003137 SCF= 32 Eeigen=-18993.7462915638134 (Hartree) NormRD= 0.0002869632890 SCF= 33 Eeigen=-18993.7443121545002 (Hartree) NormRD= 0.0001398843470 SCF= 34 Eeigen=-18993.7428941786966 (Hartree) NormRD= 0.0000681890740 SCF= 35 Eeigen=-18993.7418818821388 (Hartree) NormRD= 0.0000332397033 SCF= 36 Eeigen=-18993.7411634241398 (Hartree) NormRD= 0.0000162028412 SCF= 37 Eeigen=-18993.7406546480743 (Hartree) NormRD= 0.0000078979149 SCF= 38 Eeigen=-18993.7402954035861 (Hartree) NormRD= 0.0000038496148 SCF= 39 Eeigen=-18993.7400424518455 (Hartree) NormRD= 0.0000018763019 SCF= 40 Eeigen=-18993.7398648150556 (Hartree) NormRD= 0.0000009144633 SCF= 41 Eeigen=-18993.7397403844661 (Hartree) NormRD= 0.0000004456625 SCF= 42 Eeigen=-18993.7396534354848 (Hartree) NormRD= 0.0000002171803 SCF= 43 Eeigen=-18993.7395928221413 (Hartree) NormRD= 0.0000001058299 SCF= 44 Eeigen=-18993.7395506652683 (Hartree) NormRD= 0.0000000515667 SCF= 45 Eeigen=-18993.7395214120297 (Hartree) NormRD= 0.0000000251248 SCF= 46 Eeigen=-18993.7395011591398 (Hartree) NormRD= 0.0000000122407 SCF= 47 Eeigen=-18993.7394871693432 (Hartree) NormRD= 0.0000000059632 SCF= 48 Eeigen=-18993.7394775277680 (Hartree) NormRD= 0.0000000029049 SCF= 49 Eeigen=-18993.7394708991196 (Hartree) NormRD= 0.0000000014150 SCF= 50 Eeigen=-18993.7394663526065 (Hartree) NormRD= 0.0000000006892 SCF= 51 Eeigen=-18993.7394632418072 (Hartree) NormRD= 0.0000000003357 SCF= 52 Eeigen=-18993.7394617790669 (Hartree) NormRD= 0.0000000002104 SCF= 53 Eeigen=-18993.7394613959514 (Hartree) NormRD= 0.0000000001820 SCF= 54 Eeigen=-18993.7394613213801 (Hartree) NormRD= 0.0000000001767 SCF= 55 Eeigen=-18993.7394613079778 (Hartree) NormRD= 0.0000000001758 SCF= 56 Eeigen=-18993.7394613030810 (Hartree) NormRD= 0.0000000001754 SCF= 57 Eeigen=-18993.7394612981152 (Hartree) NormRD= 0.0000000001751 SCF= 58 Eeigen=-18993.7394612928620 (Hartree) NormRD= 0.0000000001747 SCF= 59 Eeigen=-18993.7394612881471 (Hartree) NormRD= 0.0000000001744 SCF= 60 Eeigen=-18993.7394612830067 (Hartree) NormRD= 0.0000000001740 SCF= 61 Eeigen=-18993.7394612778880 (Hartree) NormRD= 0.0000000001737 SCF= 62 Eeigen=-18993.7394612731878 (Hartree) NormRD= 0.0000000001733 SCF= 63 Eeigen=-18993.7394612682074 (Hartree) NormRD= 0.0000000001730 SCF= 64 Eeigen=-18993.7394612632233 (Hartree) NormRD= 0.0000000001726 SCF= 65 Eeigen=-18993.7394612581593 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4500.7488372526295 n= 2 l= 0 -853.5515729632093 n= 2 l= 1 -716.4162949443755 n= 3 l= 0 -217.9646097356835 n= 3 l= 1 -179.7751184822939 n= 3 l= 2 -144.0671719583806 n= 4 l= 0 -56.4165561764766 n= 4 l= 1 -43.7813481296856 n= 4 l= 2 -30.2898208790683 n= 4 l= 3 -16.1452647270302 n= 5 l= 0 -12.6076898044762 n= 5 l= 1 -8.5677789058650 n= 5 l= 2 -4.0931030065981 n= 5 l= 3 -0.0796302437957 n= 6 l= 0 -1.7859274261075 n= 6 l= 1 -0.8346007760459 n= 7 l= 0 -0.1230753929642 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18993.7394612581593 Ekin = 35293.7558729422308 EHart = 11282.4271640196512 Exc = -486.0198893191327 Eec = -76206.8319216429227 Etot = Ekin + EHart + Exc + Eec Etot = -30116.6687740001726 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.78479094913863 l mu 0 1 -0.12539089403068 l mu 0 2 0.24129019402964 l mu 0 3 0.80809346488427 l mu 0 4 1.58242990278326 l mu 1 0 -0.83306358322259 l mu 1 1 0.01747186740979 l mu 1 2 0.41526530989562 l mu 1 3 1.03562473727451 l mu 1 4 1.85597586199836 l mu 2 0 -0.02952781878687 l mu 2 1 0.24891488946330 l mu 2 2 0.73236072706887 l mu 2 3 1.41467424866330 l mu 2 4 2.27798832041654 l mu 3 0 -0.07565685803243 l mu 3 1 0.25594448502014 l mu 3 2 0.66720568912308 l mu 3 3 1.25516758271162 l mu 3 4 2.02891933663278 l mu 4 0 0.41712579020990 l mu 4 1 0.89796374760548 l mu 4 2 1.51356536522257 l mu 4 3 2.27977505413728 l mu 4 4 3.21842597555354 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5