*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ac9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 89 max.ocupied.N 7 total.electron 89.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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=-21835.4824472153996 (Hartree) NormRD=388704.2168620668235 SCF= 2 Eeigen=-17782.0430762437245 (Hartree) NormRD=401780.7480589100160 SCF= 3 Eeigen=-16833.6409968305124 (Hartree) NormRD=370656.8053791479906 SCF= 4 Eeigen=-16845.6814187076561 (Hartree) NormRD=360729.6584907050128 SCF= 5 Eeigen=-17331.1865781164306 (Hartree) NormRD=168229.1470875744999 SCF= 6 Eeigen=-16773.3663035878490 (Hartree) NormRD=77619.9698417409236 SCF= 7 Eeigen=-16413.3637165021173 (Hartree) NormRD=36397.0559897085113 SCF= 8 Eeigen=-16157.2854041264145 (Hartree) NormRD=17210.0924213907929 SCF= 9 Eeigen=-16025.6376615472636 (Hartree) NormRD=8150.6425640931584 SCF= 10 Eeigen=-15964.2678058448782 (Hartree) NormRD=3867.4821531314656 SCF= 11 Eeigen=-15939.3040490263757 (Hartree) NormRD=1839.1318965519633 SCF= 12 Eeigen=-15931.5164015123610 (Hartree) NormRD=876.6562594593881 SCF= 13 Eeigen=-15930.9319131849406 (Hartree) NormRD=418.9077122536176 SCF= 14 Eeigen=-15932.8024923677895 (Hartree) NormRD=200.6628563061131 SCF= 15 Eeigen=-15935.0840166475682 (Hartree) NormRD= 96.3449799452220 SCF= 16 Eeigen=-15937.0365822464046 (Hartree) NormRD= 46.3579843944757 SCF= 17 Eeigen=-15938.4919087535091 (Hartree) NormRD= 22.3487519019392 SCF= 18 Eeigen=-15939.4992997841528 (Hartree) NormRD= 10.7931948353559 SCF= 19 Eeigen=-15940.1660591217787 (Hartree) NormRD= 5.2201430943107 SCF= 20 Eeigen=-15940.5929014264912 (Hartree) NormRD= 2.5280270952754 SCF= 21 Eeigen=-15940.8596592153444 (Hartree) NormRD= 1.2256765675598 SCF= 22 Eeigen=-15941.0225608717428 (Hartree) NormRD= 0.5948315981730 SCF= 23 Eeigen=-15941.1206755801250 (Hartree) NormRD= 0.2889172654222 SCF= 24 Eeigen=-15941.1781565027923 (Hartree) NormRD= 0.1404304756503 SCF= 25 Eeigen=-15941.2110405615476 (Hartree) NormRD= 0.0682982708591 SCF= 26 Eeigen=-15941.2291704876097 (Hartree) NormRD= 0.0332335694462 SCF= 27 Eeigen=-15941.2386780937777 (Hartree) NormRD= 0.0161780732642 SCF= 28 Eeigen=-15941.2432738842799 (Hartree) NormRD= 0.0078782111937 SCF= 29 Eeigen=-15941.2451602085202 (Hartree) NormRD= 0.0038375314783 SCF= 30 Eeigen=-15941.2456273182688 (Hartree) NormRD= 0.0018697186498 SCF= 31 Eeigen=-15941.2454040584416 (Hartree) NormRD= 0.0009111293528 SCF= 32 Eeigen=-15941.2448964760442 (Hartree) NormRD= 0.0004440641640 SCF= 33 Eeigen=-15941.2443170988281 (Hartree) NormRD= 0.0002164503406 SCF= 34 Eeigen=-15941.2437690989864 (Hartree) NormRD= 0.0001055127213 SCF= 35 Eeigen=-15941.2432953008101 (Hartree) NormRD= 0.0000514368575 SCF= 36 Eeigen=-15941.2429060445629 (Hartree) NormRD= 0.0000250759732 SCF= 37 Eeigen=-15941.2425980559947 (Hartree) NormRD= 0.0000122249528 SCF= 38 Eeigen=-15941.2423602887793 (Hartree) NormRD= 0.0000059598589 SCF= 39 Eeigen=-15941.2421801147593 (Hartree) NormRD= 0.0000029054860 SCF= 40 Eeigen=-15941.2420455607480 (Hartree) NormRD= 0.0000014164166 SCF= 41 Eeigen=-15941.2419462564412 (Hartree) NormRD= 0.0000006904767 SCF= 42 Eeigen=-15941.2418736821855 (Hartree) NormRD= 0.0000003365812 SCF= 43 Eeigen=-15941.2418210819433 (Hartree) NormRD= 0.0000001640631 SCF= 44 Eeigen=-15941.2417832321298 (Hartree) NormRD= 0.0000000799669 SCF= 45 Eeigen=-15941.2417561686179 (Hartree) NormRD= 0.0000000389751 SCF= 46 Eeigen=-15941.2417369270734 (Hartree) NormRD= 0.0000000189950 SCF= 47 Eeigen=-15941.2417233172582 (Hartree) NormRD= 0.0000000092569 SCF= 48 Eeigen=-15941.2417137362136 (Hartree) NormRD= 0.0000000045110 SCF= 49 Eeigen=-15941.2417070215288 (Hartree) NormRD= 0.0000000021981 SCF= 50 Eeigen=-15941.2417023353246 (Hartree) NormRD= 0.0000000010710 SCF= 51 Eeigen=-15941.2416990785441 (Hartree) NormRD= 0.0000000005218 SCF= 52 Eeigen=-15941.2416968235866 (Hartree) NormRD= 0.0000000002542 SCF= 53 Eeigen=-15941.2416960125356 (Hartree) NormRD= 0.0000000001804 SCF= 54 Eeigen=-15941.2416958399863 (Hartree) NormRD= 0.0000000001662 SCF= 55 Eeigen=-15941.2416958101494 (Hartree) NormRD= 0.0000000001638 SCF= 56 Eeigen=-15941.2416958050235 (Hartree) NormRD= 0.0000000001635 SCF= 57 Eeigen=-15941.2416958008489 (Hartree) NormRD= 0.0000000001631 SCF= 58 Eeigen=-15941.2416957970199 (Hartree) NormRD= 0.0000000001628 SCF= 59 Eeigen=-15941.2416957928599 (Hartree) NormRD= 0.0000000001625 SCF= 60 Eeigen=-15941.2416957885416 (Hartree) NormRD= 0.0000000001621 SCF= 61 Eeigen=-15941.2416957844835 (Hartree) NormRD= 0.0000000001618 SCF= 62 Eeigen=-15941.2416957803944 (Hartree) NormRD= 0.0000000001615 SCF= 63 Eeigen=-15941.2416957762598 (Hartree) NormRD= 0.0000000001612 SCF= 64 Eeigen=-15941.2416957721962 (Hartree) NormRD= 0.0000000001608 SCF= 65 Eeigen=-15941.2416957681162 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3828.4226005811997 n= 2 l= 0 -708.9238064740773 n= 2 l= 1 -609.7142072803556 n= 3 l= 0 -176.9931777866398 n= 3 l= 1 -148.6720560759808 n= 3 l= 2 -118.7506751756283 n= 4 l= 0 -43.8528481912380 n= 4 l= 1 -34.3914125728767 n= 4 l= 2 -23.1644171859444 n= 4 l= 3 -11.0259934834680 n= 5 l= 0 -9.3771767706163 n= 5 l= 1 -6.4539877501372 n= 5 l= 2 -2.9563967629376 n= 6 l= 0 -1.4344940182860 n= 6 l= 1 -0.7376191892394 n= 6 l= 2 -0.0766279059513 n= 7 l= 0 -0.1311814964273 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -15941.2416957681162 Ekin = 28930.4414897784845 EHart = 9650.7257693026568 Exc = -431.6069809980114 Eec = -63599.9695186157915 Etot = Ekin + EHart + Exc + Eec Etot = -25450.4092405326628 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.43318944591948 l mu 0 1 -0.13249149859635 l mu 0 2 0.16880778188508 l mu 0 3 0.61637719298717 l mu 0 4 1.23049954353889 l mu 1 0 -0.73578723038453 l mu 1 1 -0.01379023761843 l mu 1 2 0.29939808728580 l mu 1 3 0.78589168578306 l mu 1 4 1.43073623963241 l mu 2 0 -2.95058067788825 l mu 2 1 -0.07694407383810 l mu 2 2 0.16771245323991 l mu 2 3 0.54923826758568 l mu 2 4 1.09301044071545 l mu 3 0 0.00979211499838 l mu 3 1 0.19615095178458 l mu 3 2 0.52178813066041 l mu 3 3 0.98750177722947 l mu 3 4 1.59581437827891 l mu 4 0 0.31091655743489 l mu 4 1 0.67353348265321 l mu 4 2 1.14095427681536 l mu 4 3 1.72566609191760 l mu 4 4 2.44522440977925 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5