*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name W11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 74 max.ocupied.N 6 total.electron 74.0000 valence.electron 28.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.30000 local.origin.ratio 3.40000 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=-12453.3851778771623 (Hartree) NormRD=172772.5741203916259 SCF= 2 Eeigen=-10824.4711096259616 (Hartree) NormRD=161969.3636435718217 SCF= 3 Eeigen=-10820.3473084060988 (Hartree) NormRD=156494.6854644689593 SCF= 4 Eeigen=-11065.2249412889578 (Hartree) NormRD=52444.7329487071620 SCF= 5 Eeigen=-10155.6348381711778 (Hartree) NormRD=16725.7191240354259 SCF= 6 Eeigen=-9943.0068232379181 (Hartree) NormRD=5656.6116220331223 SCF= 7 Eeigen=-9893.9932883417914 (Hartree) NormRD=1924.1682753921264 SCF= 8 Eeigen=-9887.7470023010592 (Hartree) NormRD=660.3151183755484 SCF= 9 Eeigen=-9887.1566631810183 (Hartree) NormRD=228.6306355154352 SCF= 10 Eeigen=-9888.2155165421009 (Hartree) NormRD= 79.7219965905656 SCF= 11 Eeigen=-9889.3706724472668 (Hartree) NormRD= 27.9488644774994 SCF= 12 Eeigen=-9890.0775895121569 (Hartree) NormRD= 9.8404759566895 SCF= 13 Eeigen=-9890.3895723482219 (Hartree) NormRD= 3.4759175117655 SCF= 14 Eeigen=-9890.4819875814173 (Hartree) NormRD= 1.2309397005443 SCF= 15 Eeigen=-9890.4812363044748 (Hartree) NormRD= 0.4367790280090 SCF= 16 Eeigen=-9890.4497123498841 (Hartree) NormRD= 0.1552836949854 SCF= 17 Eeigen=-9890.4150410072361 (Hartree) NormRD= 0.0552448351265 SCF= 18 Eeigen=-9890.3860065213503 (Hartree) NormRD= 0.0196709569935 SCF= 19 Eeigen=-9890.3641928389261 (Hartree) NormRD= 0.0070085493324 SCF= 20 Eeigen=-9890.3490414191710 (Hartree) NormRD= 0.0024981867185 SCF= 21 Eeigen=-9890.3388866304867 (Hartree) NormRD= 0.0008907528875 SCF= 22 Eeigen=-9890.3322766182264 (Hartree) NormRD= 0.0003176736618 SCF= 23 Eeigen=-9890.3280592203246 (Hartree) NormRD= 0.0001133087117 SCF= 24 Eeigen=-9890.3254099331443 (Hartree) NormRD= 0.0000404183312 SCF= 25 Eeigen=-9890.3237657718837 (Hartree) NormRD= 0.0000144180872 SCF= 26 Eeigen=-9890.3227553950801 (Hartree) NormRD= 0.0000051432451 SCF= 27 Eeigen=-9890.3221395403270 (Hartree) NormRD= 0.0000018346658 SCF= 28 Eeigen=-9890.3217667498920 (Hartree) NormRD= 0.0000006544245 SCF= 29 Eeigen=-9890.3215424419723 (Hartree) NormRD= 0.0000002334210 SCF= 30 Eeigen=-9890.3214081905280 (Hartree) NormRD= 0.0000000832520 SCF= 31 Eeigen=-9890.3213282227480 (Hartree) NormRD= 0.0000000296907 SCF= 32 Eeigen=-9890.3212807985092 (Hartree) NormRD= 0.0000000105881 SCF= 33 Eeigen=-9890.3212527897849 (Hartree) NormRD= 0.0000000037756 SCF= 34 Eeigen=-9890.3212363128096 (Hartree) NormRD= 0.0000000013462 SCF= 35 Eeigen=-9890.3212266569099 (Hartree) NormRD= 0.0000000004800 SCF= 36 Eeigen=-9890.3212210198180 (Hartree) NormRD= 0.0000000001711 SCF= 37 Eeigen=-9890.3212194463067 (Hartree) NormRD= 0.0000000001113 SCF= 38 Eeigen=-9890.3212192314440 (Hartree) NormRD= 0.0000000001041 SCF= 39 Eeigen=-9890.3212192083447 (Hartree) NormRD= 0.0000000001033 SCF= 40 Eeigen=-9890.3212192020546 (Hartree) NormRD= 0.0000000001031 SCF= 41 Eeigen=-9890.3212191957791 (Hartree) NormRD= 0.0000000001029 SCF= 42 Eeigen=-9890.3212191895127 (Hartree) NormRD= 0.0000000001027 SCF= 43 Eeigen=-9890.3212191832081 (Hartree) NormRD= 0.0000000001025 SCF= 44 Eeigen=-9890.3212191769435 (Hartree) NormRD= 0.0000000001023 SCF= 45 Eeigen=-9890.3212191707062 (Hartree) NormRD= 0.0000000001021 SCF= 46 Eeigen=-9890.3212191644398 (Hartree) NormRD= 0.0000000001019 SCF= 47 Eeigen=-9890.3212191582297 (Hartree) NormRD= 0.0000000001017 SCF= 48 Eeigen=-9890.3212191519306 (Hartree) NormRD= 0.0000000001015 SCF= 49 Eeigen=-9890.3212191457496 (Hartree) NormRD= 0.0000000001013 SCF= 50 Eeigen=-9890.3212191394741 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2535.4560113771040 n= 2 l= 0 -438.1506806370367 n= 2 l= 1 -385.2573108270300 n= 3 l= 0 -100.8879331101057 n= 3 l= 1 -85.2187356063607 n= 3 l= 2 -66.2362636621510 n= 4 l= 0 -20.7532474098654 n= 4 l= 1 -15.5922243028013 n= 4 l= 2 -8.7787344673947 n= 4 l= 3 -1.1963981006396 n= 5 l= 0 -2.8847818418024 n= 5 l= 1 -1.6033503926399 n= 5 l= 2 -0.1742937623321 n= 6 l= 0 -0.2147269304564 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9890.3212191394741 Ekin = 17762.9118887381301 EHart = 6320.3842447153156 Exc = -314.1396880227107 Eec = -39877.0134191073739 Etot = Ekin + EHart + Exc + Eec Etot = -16107.8569736766385 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.88327286604313 l mu 0 1 -0.22162151978798 l mu 0 2 0.04284383175252 l mu 0 3 0.27170950834604 l mu 0 4 0.61515646467810 l mu 1 0 -1.60135653338496 l mu 1 1 -0.05461085642046 l mu 1 2 0.11787647122902 l mu 1 3 0.37487996386523 l mu 1 4 0.73930124250381 l mu 2 0 -0.17297441801505 l mu 2 1 0.08418006386414 l mu 2 2 0.28195379554795 l mu 2 3 0.58715154132846 l mu 2 4 0.99149024720926 l mu 3 0 -1.16998534095912 l mu 3 1 0.15101158397448 l mu 3 2 0.34874807309606 l mu 3 3 0.63133276147841 l mu 3 4 1.00361946578153 l mu 4 0 0.24213225637167 l mu 4 1 0.50088522502449 l mu 4 2 0.84186073818155 l mu 4 3 1.26307374579230 l mu 4 4 1.76394535833210 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5