*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fm9.0 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 2.398 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 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 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=-32244.6221683206459 (Hartree) NormRD=748515.8484559492208 SCF= 2 Eeigen=-25632.3595149493885 (Hartree) NormRD=733624.8060544738546 SCF= 3 Eeigen=-22764.1436585749871 (Hartree) NormRD=614289.1642390536144 SCF= 4 Eeigen=-22440.2380576223732 (Hartree) NormRD=288625.1390843789559 SCF= 5 Eeigen=-22062.0358948588582 (Hartree) NormRD=135534.5307831766549 SCF= 6 Eeigen=-21865.0961693474455 (Hartree) NormRD=64007.2075091483275 SCF= 7 Eeigen=-21748.8603358198270 (Hartree) NormRD=30346.6368459235418 SCF= 8 Eeigen=-21695.1479173621337 (Hartree) NormRD=14438.8834157215733 SCF= 9 Eeigen=-21680.9443231683836 (Hartree) NormRD=6892.2990519890827 SCF= 10 Eeigen=-21685.7927285210717 (Hartree) NormRD=3300.0684051038820 SCF= 11 Eeigen=-21695.6333401447955 (Hartree) NormRD=1584.6651020918464 SCF= 12 Eeigen=-21703.6807338973631 (Hartree) NormRD=762.9452742765419 SCF= 13 Eeigen=-21708.5503554584320 (Hartree) NormRD=368.1438096816966 SCF= 14 Eeigen=-21711.0728139930179 (Hartree) NormRD=177.9673126167866 SCF= 15 Eeigen=-21712.2584063969807 (Hartree) NormRD= 86.1595780952336 SCF= 16 Eeigen=-21712.7602858124883 (Hartree) NormRD= 41.7665118575350 SCF= 17 Eeigen=-21712.9371816310886 (Hartree) NormRD= 20.2654666778168 SCF= 18 Eeigen=-21712.9714026956972 (Hartree) NormRD= 9.8410751577276 SCF= 19 Eeigen=-21712.9489957780861 (Hartree) NormRD= 4.7822257819957 SCF= 20 Eeigen=-21712.9098415901171 (Hartree) NormRD= 2.3252666030724 SCF= 21 Eeigen=-21712.8700986750373 (Hartree) NormRD= 1.1311716339448 SCF= 22 Eeigen=-21712.8364861817063 (Hartree) NormRD= 0.5505090118678 SCF= 23 Eeigen=-21712.8098573641037 (Hartree) NormRD= 0.2680068265054 SCF= 24 Eeigen=-21712.7890897775396 (Hartree) NormRD= 0.1305142061358 SCF= 25 Eeigen=-21712.7739177291660 (Hartree) NormRD= 0.0635731530435 SCF= 26 Eeigen=-21712.7628919964118 (Hartree) NormRD= 0.0309752835252 SCF= 27 Eeigen=-21712.7554567650295 (Hartree) NormRD= 0.0150932981012 SCF= 28 Eeigen=-21712.7500026823873 (Hartree) NormRD= 0.0073554008406 SCF= 29 Eeigen=-21712.7460849744930 (Hartree) NormRD= 0.0035848373314 SCF= 30 Eeigen=-21712.7432892440629 (Hartree) NormRD= 0.0017472792936 SCF= 31 Eeigen=-21712.7413047326081 (Hartree) NormRD= 0.0008516774945 SCF= 32 Eeigen=-21712.7399042224497 (Hartree) NormRD= 0.0004151450473 SCF= 33 Eeigen=-21712.7389182217703 (Hartree) NormRD= 0.0002023620163 SCF= 34 Eeigen=-21712.7382271961069 (Hartree) NormRD= 0.0000986407560 SCF= 35 Eeigen=-21712.7377447781873 (Hartree) NormRD= 0.0000480813607 SCF= 36 Eeigen=-21712.7374093054823 (Hartree) NormRD= 0.0000234361107 SCF= 37 Eeigen=-21712.7371769504534 (Hartree) NormRD= 0.0000114229687 SCF= 38 Eeigen=-21712.7370166852961 (Hartree) NormRD= 0.0000055674191 SCF= 39 Eeigen=-21712.7369066276442 (Hartree) NormRD= 0.0000027133616 SCF= 40 Eeigen=-21712.7368314022751 (Hartree) NormRD= 0.0000013223249 SCF= 41 Eeigen=-21712.7367802442895 (Hartree) NormRD= 0.0000006443824 SCF= 42 Eeigen=-21712.7367456454776 (Hartree) NormRD= 0.0000003139951 SCF= 43 Eeigen=-21712.7367223887268 (Hartree) NormRD= 0.0000001529941 SCF= 44 Eeigen=-21712.7367068624408 (Hartree) NormRD= 0.0000000745415 SCF= 45 Eeigen=-21712.7366965782421 (Hartree) NormRD= 0.0000000363156 SCF= 46 Eeigen=-21712.7366898275031 (Hartree) NormRD= 0.0000000176913 SCF= 47 Eeigen=-21712.7366854432221 (Hartree) NormRD= 0.0000000086178 SCF= 48 Eeigen=-21712.7366826327234 (Hartree) NormRD= 0.0000000041976 SCF= 49 Eeigen=-21712.7366808597253 (Hartree) NormRD= 0.0000000020445 SCF= 50 Eeigen=-21712.7366797642499 (Hartree) NormRD= 0.0000000009957 SCF= 51 Eeigen=-21712.7366791057866 (Hartree) NormRD= 0.0000000004849 SCF= 52 Eeigen=-21712.7366787272731 (Hartree) NormRD= 0.0000000002370 SCF= 53 Eeigen=-21712.7366786271668 (Hartree) NormRD= 0.0000000001729 SCF= 54 Eeigen=-21712.7366786092316 (Hartree) NormRD= 0.0000000001611 SCF= 55 Eeigen=-21712.7366786063976 (Hartree) NormRD= 0.0000000001592 SCF= 56 Eeigen=-21712.7366786058556 (Hartree) NormRD= 0.0000000001589 SCF= 57 Eeigen=-21712.7366786053935 (Hartree) NormRD= 0.0000000001586 SCF= 58 Eeigen=-21712.7366786049133 (Hartree) NormRD= 0.0000000001583 SCF= 59 Eeigen=-21712.7366786044659 (Hartree) NormRD= 0.0000000001579 SCF= 60 Eeigen=-21712.7366786039674 (Hartree) NormRD= 0.0000000001576 SCF= 61 Eeigen=-21712.7366786034872 (Hartree) NormRD= 0.0000000001573 SCF= 62 Eeigen=-21712.7366786029525 (Hartree) NormRD= 0.0000000001570 SCF= 63 Eeigen=-21712.7366786024722 (Hartree) NormRD= 0.0000000001567 SCF= 64 Eeigen=-21712.7366786020648 (Hartree) NormRD= 0.0000000001564 SCF= 65 Eeigen=-21712.7366786017337 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5085.6718815228705 n= 2 l= 0 -984.1148343657319 n= 2 l= 1 -813.2775029157788 n= 3 l= 0 -255.3183469117401 n= 3 l= 1 -208.2551420715957 n= 3 l= 2 -166.9436380042118 n= 4 l= 0 -67.9003861991544 n= 4 l= 1 -52.3478025109943 n= 4 l= 2 -36.6975068530333 n= 4 l= 3 -20.7761618200553 n= 5 l= 0 -15.4848237036732 n= 5 l= 1 -10.4043309364927 n= 5 l= 2 -5.0463309090629 n= 5 l= 3 -0.1867716224314 n= 6 l= 0 -2.0989486354222 n= 6 l= 1 -0.9299255243528 n= 7 l= 0 -0.1438647781169 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21712.7366786017337 Ekin = 40946.7838121538516 EHart = 12791.3519825501353 Exc = -534.0203118793910 Eec = -87532.8764868389117 Etot = Ekin + EHart + Exc + Eec Etot = -34328.7610040143190 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.09817711961768 l mu 0 1 -0.14992564144144 l mu 0 2 0.13489477720327 l mu 0 3 0.54188046507774 l mu 0 4 1.11161207994122 l mu 1 0 -0.92855910506761 l mu 1 1 -0.00864433486436 l mu 1 2 0.27794482677286 l mu 1 3 0.73470283583243 l mu 1 4 1.35056179961586 l mu 2 0 -0.01859933213901 l mu 2 1 0.18415940813520 l mu 2 2 0.54207364723557 l mu 2 3 1.05803297237198 l mu 2 4 1.72296285207980 l mu 3 0 -0.17990400022672 l mu 3 1 0.20305590892811 l mu 3 2 0.51943308553131 l mu 3 3 0.97075722023677 l mu 3 4 1.56322442987698 l mu 4 0 0.33624003215000 l mu 4 1 0.72477184310763 l mu 4 2 1.22748588332973 l mu 4 3 1.84175155910497 l mu 4 4 2.57533219464436 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5