*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fm8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 100 max.ocupied.N 7 total.electron 100.0000 valence.electron 22.0000 <<< 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=-32244.5732949430640 (Hartree) NormRD=748479.3014819413656 SCF= 2 Eeigen=-25632.2473447366174 (Hartree) NormRD=733552.8191098623211 SCF= 3 Eeigen=-22763.7481000420485 (Hartree) NormRD=614469.7745278894436 SCF= 4 Eeigen=-22439.9967593122674 (Hartree) NormRD=288709.1407885538647 SCF= 5 Eeigen=-22061.9080838032933 (Hartree) NormRD=135574.3098944081576 SCF= 6 Eeigen=-21864.9740077110400 (Hartree) NormRD=64025.8957189564317 SCF= 7 Eeigen=-21748.7376896341884 (Hartree) NormRD=30355.5712794361461 SCF= 8 Eeigen=-21695.0217396372900 (Hartree) NormRD=14443.0995532310335 SCF= 9 Eeigen=-21680.8188267474143 (Hartree) NormRD=6894.3335160784973 SCF= 10 Eeigen=-21685.6684838625551 (Hartree) NormRD=3301.0432453449271 SCF= 11 Eeigen=-21695.5072752672677 (Hartree) NormRD=1585.1375113467111 SCF= 12 Eeigen=-21703.5332509234649 (Hartree) NormRD=763.1791484985771 SCF= 13 Eeigen=-21708.3446510616741 (Hartree) NormRD=368.2635605756097 SCF= 14 Eeigen=-21710.7699374735639 (Hartree) NormRD=178.0289270225174 SCF= 15 Eeigen=-21711.8306596126204 (Hartree) NormRD= 86.1920279583777 SCF= 16 Eeigen=-21712.2026493840858 (Hartree) NormRD= 41.7799903841757 SCF= 17 Eeigen=-21712.2564193477847 (Hartree) NormRD= 20.2733738265554 SCF= 18 Eeigen=-21712.1839525877076 (Hartree) NormRD= 9.8451349780628 SCF= 19 Eeigen=-21712.0731384761275 (Hartree) NormRD= 4.7843107420145 SCF= 20 Eeigen=-21711.9632944830264 (Hartree) NormRD= 2.3263444973288 SCF= 21 Eeigen=-21711.8693370283036 (Hartree) NormRD= 1.1317128237948 SCF= 22 Eeigen=-21711.7944063512368 (Hartree) NormRD= 0.5507787809867 SCF= 23 Eeigen=-21711.7369112032829 (Hartree) NormRD= 0.2681438566126 SCF= 24 Eeigen=-21711.6938149662928 (Hartree) NormRD= 0.1305818434810 SCF= 25 Eeigen=-21711.6621242081310 (Hartree) NormRD= 0.0636063532578 SCF= 26 Eeigen=-21711.6390410737185 (Hartree) NormRD= 0.0309889444566 SCF= 27 Eeigen=-21711.6219468172749 (Hartree) NormRD= 0.0150998536559 SCF= 28 Eeigen=-21711.6098883833693 (Hartree) NormRD= 0.0073585537129 SCF= 29 Eeigen=-21711.6012995103447 (Hartree) NormRD= 0.0035863477557 SCF= 30 Eeigen=-21711.5952004047176 (Hartree) NormRD= 0.0017480004248 SCF= 31 Eeigen=-21711.5908597729976 (Hartree) NormRD= 0.0008520198054 SCF= 32 Eeigen=-21711.5878099178881 (Hartree) NormRD= 0.0004153072422 SCF= 33 Eeigen=-21711.5856612990210 (Hartree) NormRD= 0.0002024383984 SCF= 34 Eeigen=-21711.5841541408299 (Hartree) NormRD= 0.0000986767213 SCF= 35 Eeigen=-21711.5830960356689 (Hartree) NormRD= 0.0000480982265 SCF= 36 Eeigen=-21711.5823554373674 (Hartree) NormRD= 0.0000234439911 SCF= 37 Eeigen=-21711.5818381180616 (Hartree) NormRD= 0.0000114266366 SCF= 38 Eeigen=-21711.5814774869905 (Hartree) NormRD= 0.0000055691187 SCF= 39 Eeigen=-21711.5812265907953 (Hartree) NormRD= 0.0000027141458 SCF= 40 Eeigen=-21711.5810523911059 (Hartree) NormRD= 0.0000013226846 SCF= 41 Eeigen=-21711.5809316911837 (Hartree) NormRD= 0.0000006445465 SCF= 42 Eeigen=-21711.5808482352040 (Hartree) NormRD= 0.0000003140693 SCF= 43 Eeigen=-21711.5807906552764 (Hartree) NormRD= 0.0000001530274 SCF= 44 Eeigen=-21711.5807510166997 (Hartree) NormRD= 0.0000000745564 SCF= 45 Eeigen=-21711.5807237918925 (Hartree) NormRD= 0.0000000363221 SCF= 46 Eeigen=-21711.5807051390802 (Hartree) NormRD= 0.0000000176941 SCF= 47 Eeigen=-21711.5806923913224 (Hartree) NormRD= 0.0000000086190 SCF= 48 Eeigen=-21711.5806837031269 (Hartree) NormRD= 0.0000000041981 SCF= 49 Eeigen=-21711.5806777987309 (Hartree) NormRD= 0.0000000020447 SCF= 50 Eeigen=-21711.5806737988423 (Hartree) NormRD= 0.0000000009958 SCF= 51 Eeigen=-21711.5806710977959 (Hartree) NormRD= 0.0000000004849 SCF= 52 Eeigen=-21711.5806692888364 (Hartree) NormRD= 0.0000000002370 SCF= 53 Eeigen=-21711.5806686998330 (Hartree) NormRD= 0.0000000001729 SCF= 54 Eeigen=-21711.5806685828320 (Hartree) NormRD= 0.0000000001611 SCF= 55 Eeigen=-21711.5806685632451 (Hartree) NormRD= 0.0000000001592 SCF= 56 Eeigen=-21711.5806685599891 (Hartree) NormRD= 0.0000000001589 SCF= 57 Eeigen=-21711.5806685566567 (Hartree) NormRD= 0.0000000001586 SCF= 58 Eeigen=-21711.5806685534408 (Hartree) NormRD= 0.0000000001582 SCF= 59 Eeigen=-21711.5806685501630 (Hartree) NormRD= 0.0000000001579 SCF= 60 Eeigen=-21711.5806685469324 (Hartree) NormRD= 0.0000000001576 SCF= 61 Eeigen=-21711.5806685437310 (Hartree) NormRD= 0.0000000001573 SCF= 62 Eeigen=-21711.5806685404787 (Hartree) NormRD= 0.0000000001570 SCF= 63 Eeigen=-21711.5806685372627 (Hartree) NormRD= 0.0000000001567 SCF= 64 Eeigen=-21711.5806685339958 (Hartree) NormRD= 0.0000000001563 SCF= 65 Eeigen=-21711.5806685307070 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5085.6408595864723 n= 2 l= 0 -984.0969334786184 n= 2 l= 1 -813.2624721230577 n= 3 l= 0 -255.3064336342107 n= 3 l= 1 -208.2415190959587 n= 3 l= 2 -166.9332061966311 n= 4 l= 0 -67.8899465345146 n= 4 l= 1 -52.3362195655961 n= 4 l= 2 -36.6864389369114 n= 4 l= 3 -20.7664963726684 n= 5 l= 0 -15.4745787018027 n= 5 l= 1 -10.3935793764723 n= 5 l= 2 -5.0356387126846 n= 5 l= 3 -0.1763874069056 n= 6 l= 0 -2.0884038416471 n= 6 l= 1 -0.9194656311486 n= 7 l= 0 -0.1331928301390 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21711.5806685307070 Ekin = 40947.0180543116730 EHart = 12792.2467796896672 Exc = -534.0281512221040 Eec = -87533.7342857543699 Etot = Ekin + EHart + Exc + Eec Etot = -34328.4976029751342 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.08763982667065 l mu 0 1 -0.13954231204821 l mu 0 2 0.21563083908194 l mu 0 3 0.75659864709668 l mu 0 4 1.49875415374510 l mu 1 0 -0.91811435348056 l mu 1 1 0.01540088299318 l mu 1 2 0.39827123628190 l mu 1 3 1.00093322748785 l mu 1 4 1.80170386622596 l mu 2 0 -0.00649143360491 l mu 2 1 0.25449621897009 l mu 2 2 0.72549021022841 l mu 2 3 1.39727349953755 l mu 2 4 2.25616317998682 l mu 3 0 -0.16958805744135 l mu 3 1 0.26073130066201 l mu 3 2 0.66799265079359 l mu 3 3 1.24929120194826 l mu 3 4 2.01584612613454 l mu 4 0 0.42701998003425 l mu 4 1 0.91914062142694 l mu 4 2 1.54936149126773 l mu 4 3 2.32283680223698 l mu 4 4 3.25696435617765 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5