*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Po11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 84 max.ocupied.N 6 total.electron 84.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 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 -3.30000 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 11.00000 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=-18258.3637691136828 (Hartree) NormRD=304560.1033181300154 SCF= 2 Eeigen=-15310.3654111800333 (Hartree) NormRD=317785.5933097726665 SCF= 3 Eeigen=-14733.3357698147011 (Hartree) NormRD=292562.3346691071638 SCF= 4 Eeigen=-14739.9671892732986 (Hartree) NormRD=284943.2041160844383 SCF= 5 Eeigen=-15118.4183822254690 (Hartree) NormRD=133833.8339240771020 SCF= 6 Eeigen=-14521.2839411323912 (Hartree) NormRD=60478.2292580657595 SCF= 7 Eeigen=-14044.5681373434109 (Hartree) NormRD=28863.9866207442137 SCF= 8 Eeigen=-13870.5494843579982 (Hartree) NormRD=13640.0728966143961 SCF= 9 Eeigen=-13782.8494328137658 (Hartree) NormRD=6451.8214207509272 SCF= 10 Eeigen=-13742.8435328573469 (Hartree) NormRD=3060.0761689772671 SCF= 11 Eeigen=-13727.3995928598652 (Hartree) NormRD=1455.4437475155694 SCF= 12 Eeigen=-13723.1266245628867 (Hartree) NormRD=694.2152467111613 SCF= 13 Eeigen=-13723.2026831072490 (Hartree) NormRD=332.0430766380871 SCF= 14 Eeigen=-13724.5777939028940 (Hartree) NormRD=159.2335349792760 SCF= 15 Eeigen=-13726.0611967342447 (Hartree) NormRD= 76.5459062470985 SCF= 16 Eeigen=-13727.2718710833506 (Hartree) NormRD= 36.8782799239902 SCF= 17 Eeigen=-13728.1464527776570 (Hartree) NormRD= 17.8004422748849 SCF= 18 Eeigen=-13728.7297846905731 (Hartree) NormRD= 8.6064083975306 SCF= 19 Eeigen=-13729.0987736623574 (Hartree) NormRD= 4.1674933158429 SCF= 20 Eeigen=-13729.3189401052550 (Hartree) NormRD= 2.0202951657856 SCF= 21 Eeigen=-13729.4439313031562 (Hartree) NormRD= 0.9804120640997 SCF= 22 Eeigen=-13729.5099356586979 (Hartree) NormRD= 0.4761984926584 SCF= 23 Eeigen=-13729.5410950792066 (Hartree) NormRD= 0.2314675957102 SCF= 24 Eeigen=-13729.5533443056393 (Hartree) NormRD= 0.1125803533143 SCF= 25 Eeigen=-13729.5551545816979 (Hartree) NormRD= 0.0547848181277 SCF= 26 Eeigen=-13729.5520150169850 (Hartree) NormRD= 0.0266712868533 SCF= 27 Eeigen=-13729.5469519205872 (Hartree) NormRD= 0.0129891330232 SCF= 28 Eeigen=-13729.5415489468451 (Hartree) NormRD= 0.0063276136462 SCF= 29 Eeigen=-13729.5365640278433 (Hartree) NormRD= 0.0030831786176 SCF= 30 Eeigen=-13729.5322981584432 (Hartree) NormRD= 0.0015025722147 SCF= 31 Eeigen=-13729.5288121259346 (Hartree) NormRD= 0.0007323726503 SCF= 32 Eeigen=-13729.5260508446554 (Hartree) NormRD= 0.0003570046498 SCF= 33 Eeigen=-13729.5239123229367 (Hartree) NormRD= 0.0001740395221 SCF= 34 Eeigen=-13729.5222840518727 (Hartree) NormRD= 0.0000848483584 SCF= 35 Eeigen=-13729.5210606861347 (Hartree) NormRD= 0.0000413667702 SCF= 36 Eeigen=-13729.5201513265711 (Hartree) NormRD= 0.0000201680981 SCF= 37 Eeigen=-13729.5194812974896 (Hartree) NormRD= 0.0000098328018 SCF= 38 Eeigen=-13729.5189912315764 (Hartree) NormRD= 0.0000047938404 SCF= 39 Eeigen=-13729.5186350268141 (Hartree) NormRD= 0.0000023371129 SCF= 40 Eeigen=-13729.5183775084552 (Hartree) NormRD= 0.0000011393636 SCF= 41 Eeigen=-13729.5181922052507 (Hartree) NormRD= 0.0000005554293 SCF= 42 Eeigen=-13729.5180594138365 (Hartree) NormRD= 0.0000002707554 SCF= 43 Eeigen=-13729.5179646002834 (Hartree) NormRD= 0.0000001319792 SCF= 44 Eeigen=-13729.5178971238329 (Hartree) NormRD= 0.0000000643299 SCF= 45 Eeigen=-13729.5178492435934 (Hartree) NormRD= 0.0000000313544 SCF= 46 Eeigen=-13729.5178153594297 (Hartree) NormRD= 0.0000000152814 SCF= 47 Eeigen=-13729.5177914385167 (Hartree) NormRD= 0.0000000074474 SCF= 48 Eeigen=-13729.5177745892688 (Hartree) NormRD= 0.0000000036293 SCF= 49 Eeigen=-13729.5177627459288 (Hartree) NormRD= 0.0000000017685 SCF= 50 Eeigen=-13729.5177544372982 (Hartree) NormRD= 0.0000000008618 SCF= 51 Eeigen=-13729.5177486190787 (Hartree) NormRD= 0.0000000004199 SCF= 52 Eeigen=-13729.5177451140389 (Hartree) NormRD= 0.0000000002298 SCF= 53 Eeigen=-13729.5177440254301 (Hartree) NormRD= 0.0000000001823 SCF= 54 Eeigen=-13729.5177438027640 (Hartree) NormRD= 0.0000000001733 SCF= 55 Eeigen=-13729.5177437631173 (Hartree) NormRD= 0.0000000001717 SCF= 56 Eeigen=-13729.5177437544298 (Hartree) NormRD= 0.0000000001713 SCF= 57 Eeigen=-13729.5177437458151 (Hartree) NormRD= 0.0000000001710 SCF= 58 Eeigen=-13729.5177437372076 (Hartree) NormRD= 0.0000000001706 SCF= 59 Eeigen=-13729.5177437285274 (Hartree) NormRD= 0.0000000001703 SCF= 60 Eeigen=-13729.5177437199072 (Hartree) NormRD= 0.0000000001700 SCF= 61 Eeigen=-13729.5177437113089 (Hartree) NormRD= 0.0000000001696 SCF= 62 Eeigen=-13729.5177437026286 (Hartree) NormRD= 0.0000000001693 SCF= 63 Eeigen=-13729.5177436941631 (Hartree) NormRD= 0.0000000001689 SCF= 64 Eeigen=-13729.5177436854792 (Hartree) NormRD= 0.0000000001686 SCF= 65 Eeigen=-13729.5177436769354 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3388.3462697558225 n= 2 l= 0 -612.4418071863906 n= 2 l= 1 -527.2624884888810 n= 3 l= 0 -148.6614453582844 n= 3 l= 1 -124.3394477770497 n= 3 l= 2 -98.5353414672335 n= 4 l= 0 -34.4861252830828 n= 4 l= 1 -26.4691345825735 n= 4 l= 2 -16.8929422767558 n= 4 l= 3 -6.3210681661248 n= 5 l= 0 -6.2325554979257 n= 5 l= 1 -3.9223743594555 n= 5 l= 2 -1.2342235829644 n= 6 l= 0 -0.6186531160223 n= 6 l= 1 -0.2158331097101 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13729.5177436769354 Ekin = 25113.9674164908538 EHart = 8509.6779714738259 Exc = -392.2499289905131 Eec = -55342.0126932520725 Etot = Ekin + EHart + Exc + Eec Etot = -22110.6172342779064 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.61706642968635 l mu 0 1 -0.01280250544716 l mu 0 2 0.18006026592147 l mu 0 3 0.48569481291975 l mu 0 4 0.89788255969237 l mu 1 0 -3.91619050476381 l mu 1 1 -0.23115035539370 l mu 1 2 0.05452267594715 l mu 1 3 0.27032323876119 l mu 1 4 0.60084608075870 l mu 2 0 -1.22999279348017 l mu 2 1 0.05660187641064 l mu 2 2 0.21033882199447 l mu 2 3 0.47532429294774 l mu 2 4 0.84534218567259 l mu 3 0 0.15338944550277 l mu 3 1 0.33609436235785 l mu 3 2 0.57256963982748 l mu 3 3 0.87606546921767 l mu 3 4 1.27265531547602 l mu 4 0 0.24559525469507 l mu 4 1 0.50382760174783 l mu 4 2 0.84141868900805 l mu 4 3 1.25687218535126 l mu 4 4 1.75078470314269 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5