*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tc7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 43 max.ocupied.N 5 total.electron 43.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3511.0386361006435 (Hartree) NormRD=15082.8184550269525 SCF= 2 Eeigen=-2978.8512405727565 (Hartree) NormRD=14277.1353207080210 SCF= 3 Eeigen=-2960.2460299165068 (Hartree) NormRD=13871.1059173414505 SCF= 4 Eeigen=-2974.2354830769009 (Hartree) NormRD=4715.3591460470407 SCF= 5 Eeigen=-2708.6121024194285 (Hartree) NormRD=1459.0385417086472 SCF= 6 Eeigen=-2620.6699309295100 (Hartree) NormRD=499.0727518677762 SCF= 7 Eeigen=-2589.1347577587703 (Hartree) NormRD=170.8973841623996 SCF= 8 Eeigen=-2578.9692888425557 (Hartree) NormRD= 58.6793840522131 SCF= 9 Eeigen=-2575.2544609463821 (Hartree) NormRD= 20.2459279880710 SCF= 10 Eeigen=-2573.2394869181194 (Hartree) NormRD= 7.0240790395766 SCF= 11 Eeigen=-2571.9168212126383 (Hartree) NormRD= 2.4486049642301 SCF= 12 Eeigen=-2571.0534127058318 (Hartree) NormRD= 0.8567447246125 SCF= 13 Eeigen=-2570.5065719189552 (Hartree) NormRD= 0.3006173261644 SCF= 14 Eeigen=-2570.1676877777959 (Hartree) NormRD= 0.1057550200195 SCF= 15 Eeigen=-2569.9613754785364 (Hartree) NormRD= 0.0372687260395 SCF= 16 Eeigen=-2569.8365413052784 (Hartree) NormRD= 0.0131547881722 SCF= 17 Eeigen=-2569.7618129740549 (Hartree) NormRD= 0.0046495711112 SCF= 18 Eeigen=-2569.7172046532414 (Hartree) NormRD= 0.0016452600160 SCF= 19 Eeigen=-2569.6906991888663 (Hartree) NormRD= 0.0005827475759 SCF= 20 Eeigen=-2569.6750321833274 (Hartree) NormRD= 0.0002065620202 SCF= 21 Eeigen=-2569.6656862013533 (Hartree) NormRD= 0.0000732649314 SCF= 22 Eeigen=-2569.6601555856860 (Hartree) NormRD= 0.0000259995448 SCF= 23 Eeigen=-2569.6568516417415 (Hartree) NormRD= 0.0000092302075 SCF= 24 Eeigen=-2569.6549195063408 (Hartree) NormRD= 0.0000032779535 SCF= 25 Eeigen=-2569.6537765576600 (Hartree) NormRD= 0.0000011643964 SCF= 26 Eeigen=-2569.6531022907279 (Hartree) NormRD= 0.0000004136942 SCF= 27 Eeigen=-2569.6527048064777 (Hartree) NormRD= 0.0000001470016 SCF= 28 Eeigen=-2569.6525027401440 (Hartree) NormRD= 0.0000000522474 SCF= 29 Eeigen=-2569.6523635139811 (Hartree) NormRD= 0.0000000185660 SCF= 30 Eeigen=-2569.6522517676749 (Hartree) NormRD= 0.0000000065947 SCF= 31 Eeigen=-2569.6522064629344 (Hartree) NormRD= 0.0000000023443 SCF= 32 Eeigen=-2569.6521778515485 (Hartree) NormRD= 0.0000000008332 SCF= 33 Eeigen=-2569.6521611015564 (Hartree) NormRD= 0.0000000002961 SCF= 34 Eeigen=-2569.6521528855460 (Hartree) NormRD= 0.0000000001304 SCF= 35 Eeigen=-2569.6521512913005 (Hartree) NormRD= 0.0000000001057 SCF= 36 Eeigen=-2569.6521511047367 (Hartree) NormRD= 0.0000000001029 SCF= 37 Eeigen=-2569.6521510852895 (Hartree) NormRD= 0.0000000001027 SCF= 38 Eeigen=-2569.6521510709990 (Hartree) NormRD= 0.0000000001025 SCF= 39 Eeigen=-2569.6521510567209 (Hartree) NormRD= 0.0000000001022 SCF= 40 Eeigen=-2569.6521510424654 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -765.1599841593331 n= 2 l= 0 -109.1100902681661 n= 2 l= 1 -97.7721927589566 n= 3 l= 0 -18.8602949911788 n= 3 l= 1 -15.1628117073449 n= 3 l= 2 -9.0345227016453 n= 4 l= 0 -2.5577828550876 n= 4 l= 1 -1.5471798718862 n= 4 l= 2 -0.1498687483218 n= 5 l= 0 -0.1383009594242 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2569.6521510424654 Ekin = 4424.3286037221651 EHart = 1753.7408179589140 Exc = -124.1981290838389 Eec = -10336.8160426969062 Etot = Ekin + EHart + Exc + Eec Etot = -4282.9447500996657 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.55567003118283 l mu 0 1 -0.14103295151832 l mu 0 2 0.31110658799613 l mu 0 3 1.01763346394655 l mu 0 4 1.99153877074381 l mu 1 0 -1.54413450193411 l mu 1 1 0.01471313443293 l mu 1 2 0.47327521643448 l mu 1 3 1.21880351203014 l mu 1 4 2.22654643968548 l mu 2 0 -0.14784393691618 l mu 2 1 0.25272248530605 l mu 2 2 0.80717663479866 l mu 2 3 1.61495380566671 l mu 2 4 2.66522491583842 l mu 3 0 0.36197941977359 l mu 3 1 0.83411465808804 l mu 3 2 1.44324299168849 l mu 3 3 2.24345557081055 l mu 3 4 3.27792726864439 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5