*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cm10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 96 max.ocupied.N 7 total.electron 96.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.485 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 10.00000 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=-28082.8120100908891 (Hartree) NormRD=605465.4992111948086 SCF= 2 Eeigen=-22441.3288470126499 (Hartree) NormRD=596587.4822369206231 SCF= 3 Eeigen=-20518.0067288617829 (Hartree) NormRD=477828.6276218112325 SCF= 4 Eeigen=-20275.7973609979417 (Hartree) NormRD=223532.0546499898774 SCF= 5 Eeigen=-19870.6952554132440 (Hartree) NormRD=104847.3986207099078 SCF= 6 Eeigen=-19692.9132650785941 (Hartree) NormRD=49414.6267434472247 SCF= 7 Eeigen=-19584.8655463330288 (Hartree) NormRD=23384.8482872484492 SCF= 8 Eeigen=-19530.7756952354721 (Hartree) NormRD=11107.3103874863064 SCF= 9 Eeigen=-19511.6203147473898 (Hartree) NormRD=5293.2165611108503 SCF= 10 Eeigen=-19510.8680148147432 (Hartree) NormRD=2530.1948675151507 SCF= 11 Eeigen=-19517.0230622395356 (Hartree) NormRD=1212.9257137985567 SCF= 12 Eeigen=-19523.8179280502154 (Hartree) NormRD=582.9859561787689 SCF= 13 Eeigen=-19528.9743059094799 (Hartree) NormRD=280.8624606336207 SCF= 14 Eeigen=-19532.3410191579787 (Hartree) NormRD=135.5781569814553 SCF= 15 Eeigen=-19534.4106494645093 (Hartree) NormRD= 65.5574361409064 SCF= 16 Eeigen=-19535.6619787014934 (Hartree) NormRD= 31.7431453837274 SCF= 17 Eeigen=-19536.4182261060269 (Hartree) NormRD= 15.3881172152129 SCF= 18 Eeigen=-19536.8759663005876 (Hartree) NormRD= 7.4669857950607 SCF= 19 Eeigen=-19537.1542870978155 (Hartree) NormRD= 3.6266275306411 SCF= 20 Eeigen=-19537.3233377032266 (Hartree) NormRD= 1.7625149596530 SCF= 21 Eeigen=-19537.4262470577341 (Hartree) NormRD= 0.8570636361510 SCF= 22 Eeigen=-19537.4882422390365 (Hartree) NormRD= 0.4169757374452 SCF= 23 Eeigen=-19537.5252571797682 (Hartree) NormRD= 0.2029511256055 SCF= 24 Eeigen=-19537.5470010124300 (Hartree) NormRD= 0.0988155310363 SCF= 25 Eeigen=-19537.5595222571865 (Hartree) NormRD= 0.0481266738294 SCF= 26 Eeigen=-19537.5664903336947 (Hartree) NormRD= 0.0234450223142 SCF= 27 Eeigen=-19537.5702142579503 (Hartree) NormRD= 0.0114235217749 SCF= 28 Eeigen=-19537.5720206557708 (Hartree) NormRD= 0.0055669382821 SCF= 29 Eeigen=-19537.5727620152174 (Hartree) NormRD= 0.0027132189770 SCF= 30 Eeigen=-19537.5729396604293 (Hartree) NormRD= 0.0013224896983 SCF= 31 Eeigen=-19537.5728385870607 (Hartree) NormRD= 0.0006446550839 SCF= 32 Eeigen=-19537.5726159675796 (Hartree) NormRD= 0.0003142537080 SCF= 33 Eeigen=-19537.5723647068553 (Hartree) NormRD= 0.0001531944412 SCF= 34 Eeigen=-19537.5721261943618 (Hartree) NormRD= 0.0000746806354 SCF= 35 Eeigen=-19537.5719186660754 (Hartree) NormRD= 0.0000364056943 SCF= 36 Eeigen=-19537.5717473401819 (Hartree) NormRD= 0.0000177468709 SCF= 37 Eeigen=-19537.5716108114029 (Hartree) NormRD= 0.0000086508969 SCF= 38 Eeigen=-19537.5715047565245 (Hartree) NormRD= 0.0000042168077 SCF= 39 Eeigen=-19537.5714239627632 (Hartree) NormRD= 0.0000020553549 SCF= 40 Eeigen=-19537.5713633575797 (Hartree) NormRD= 0.0000010017695 SCF= 41 Eeigen=-19537.5713184699453 (Hartree) NormRD= 0.0000004882305 SCF= 42 Eeigen=-19537.5712855774582 (Hartree) NormRD= 0.0000002379341 SCF= 43 Eeigen=-19537.5712616961391 (Hartree) NormRD= 0.0000001159476 SCF= 44 Eeigen=-19537.5712444985111 (Hartree) NormRD= 0.0000000564989 SCF= 45 Eeigen=-19537.5712322041982 (Hartree) NormRD= 0.0000000275290 SCF= 46 Eeigen=-19537.5712234745006 (Hartree) NormRD= 0.0000000134126 SCF= 47 Eeigen=-19537.5712173144857 (Hartree) NormRD= 0.0000000065344 SCF= 48 Eeigen=-19537.5712129935564 (Hartree) NormRD= 0.0000000031833 SCF= 49 Eeigen=-19537.5712099801858 (Hartree) NormRD= 0.0000000015506 SCF= 50 Eeigen=-19537.5712078904071 (Hartree) NormRD= 0.0000000007553 SCF= 51 Eeigen=-19537.5712064497238 (Hartree) NormRD= 0.0000000003679 SCF= 52 Eeigen=-19537.5712057035198 (Hartree) NormRD= 0.0000000002191 SCF= 53 Eeigen=-19537.5712054952273 (Hartree) NormRD= 0.0000000001839 SCF= 54 Eeigen=-19537.5712054536561 (Hartree) NormRD= 0.0000000001772 SCF= 55 Eeigen=-19537.5712054461255 (Hartree) NormRD= 0.0000000001760 SCF= 56 Eeigen=-19537.5712054437899 (Hartree) NormRD= 0.0000000001756 SCF= 57 Eeigen=-19537.5712054415017 (Hartree) NormRD= 0.0000000001753 SCF= 58 Eeigen=-19537.5712054393407 (Hartree) NormRD= 0.0000000001749 SCF= 59 Eeigen=-19537.5712054373325 (Hartree) NormRD= 0.0000000001746 SCF= 60 Eeigen=-19537.5712054350515 (Hartree) NormRD= 0.0000000001742 SCF= 61 Eeigen=-19537.5712054326468 (Hartree) NormRD= 0.0000000001739 SCF= 62 Eeigen=-19537.5712054306896 (Hartree) NormRD= 0.0000000001735 SCF= 63 Eeigen=-19537.5712054282812 (Hartree) NormRD= 0.0000000001732 SCF= 64 Eeigen=-19537.5712054261749 (Hartree) NormRD= 0.0000000001728 SCF= 65 Eeigen=-19537.5712054238575 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4614.0362084577755 n= 2 l= 0 -878.7666567944757 n= 2 l= 1 -735.4137551268625 n= 3 l= 0 -225.3202361900767 n= 3 l= 1 -185.4954848148745 n= 3 l= 2 -148.7214142309901 n= 4 l= 0 -58.8192604319305 n= 4 l= 1 -45.6464170058534 n= 4 l= 2 -31.7431050548716 n= 4 l= 3 -17.2502657741919 n= 5 l= 0 -13.3639653707962 n= 5 l= 1 -9.1281762900263 n= 5 l= 2 -4.4752770303646 n= 5 l= 3 -0.2538274215850 n= 6 l= 0 -1.9859325679430 n= 6 l= 1 -0.9660281834720 n= 6 l= 2 -0.0810326665762 n= 7 l= 0 -0.1640043263543 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -19537.5712054238575 Ekin = 36371.8726345362520 EHart = 11554.9265082096681 Exc = -495.0780325035740 Eec = -78361.7312992383522 Etot = Ekin + EHart + Exc + Eec Etot = -30930.0101889960060 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.98486313212119 l mu 0 1 -0.16749348758972 l mu 0 2 0.08538301775509 l mu 0 3 0.40678136010255 l mu 0 4 0.86495179413493 l mu 1 0 -0.96446375434021 l mu 1 1 -0.03285361308128 l mu 1 2 0.19422294579554 l mu 1 3 0.55415534821688 l mu 1 4 1.04582134134271 l mu 2 0 -0.08019815698185 l mu 2 1 0.11896324446021 l mu 2 2 0.40059673318325 l mu 2 3 0.81145343583144 l mu 2 4 1.34326780442740 l mu 3 0 -0.24866316931965 l mu 3 1 0.15632040365850 l mu 3 2 0.40133946099422 l mu 3 3 0.75873378895209 l mu 3 4 1.23061700796385 l mu 4 0 0.26753555269439 l mu 4 1 0.57259460566113 l mu 4 2 0.97072700209770 l mu 4 3 1.45936810854439 l mu 4 4 2.04476270625803 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5