*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 12000 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.60000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -4.00000 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=-14658.9124633656866 (Hartree) NormRD=215441.3829995045089 SCF= 2 Eeigen=-12535.5222961689014 (Hartree) NormRD=219394.3873761368741 SCF= 3 Eeigen=-12310.5362593759146 (Hartree) NormRD=206194.8503593218338 SCF= 4 Eeigen=-12322.9731914634976 (Hartree) NormRD=199140.4202045411221 SCF= 5 Eeigen=-12638.2761500724610 (Hartree) NormRD=93534.9503656073502 SCF= 6 Eeigen=-12223.4490575988184 (Hartree) NormRD=41007.8484081502975 SCF= 7 Eeigen=-11498.5710142615808 (Hartree) NormRD=20130.1209761221289 SCF= 8 Eeigen=-11375.0277131302300 (Hartree) NormRD=9446.2630642000186 SCF= 9 Eeigen=-11317.5313964169309 (Hartree) NormRD=4446.1105951686723 SCF= 10 Eeigen=-11295.1782921128943 (Hartree) NormRD=2099.9243998568968 SCF= 11 Eeigen=-11289.2339122100002 (Hartree) NormRD=995.3966648571160 SCF= 12 Eeigen=-11289.7875522779959 (Hartree) NormRD=473.5071389613467 SCF= 13 Eeigen=-11292.1965886759644 (Hartree) NormRD=225.9858770117254 SCF= 14 Eeigen=-11294.5319329327813 (Hartree) NormRD=108.1774665883055 SCF= 15 Eeigen=-11296.2011453395080 (Hartree) NormRD= 51.9229284364023 SCF= 16 Eeigen=-11297.2082541724340 (Hartree) NormRD= 24.9812142653886 SCF= 17 Eeigen=-11297.7415372866926 (Hartree) NormRD= 12.0432321381618 SCF= 18 Eeigen=-11297.9851052523954 (Hartree) NormRD= 5.8163290429294 SCF= 19 Eeigen=-11298.0696641118520 (Hartree) NormRD= 2.8133852489624 SCF= 20 Eeigen=-11298.0745121438213 (Hartree) NormRD= 1.3626077019767 SCF= 21 Eeigen=-11298.0433003696380 (Hartree) NormRD= 0.6608340196986 SCF= 22 Eeigen=-11297.9998950279023 (Hartree) NormRD= 0.3207161061471 SCF= 23 Eeigen=-11297.9560146990716 (Hartree) NormRD= 0.1557729570551 SCF= 24 Eeigen=-11297.9167723124665 (Hartree) NormRD= 0.0757094395614 SCF= 25 Eeigen=-11297.8840763456737 (Hartree) NormRD= 0.0368167755849 SCF= 26 Eeigen=-11297.8578575534721 (Hartree) NormRD= 0.0179117296022 SCF= 27 Eeigen=-11297.8374097370906 (Hartree) NormRD= 0.0087174549922 SCF= 28 Eeigen=-11297.8217841099322 (Hartree) NormRD= 0.0042439668596 SCF= 29 Eeigen=-11297.8100262559983 (Hartree) NormRD= 0.0020666104261 SCF= 30 Eeigen=-11297.8012848128838 (Hartree) NormRD= 0.0010065325997 SCF= 31 Eeigen=-11297.7948488401671 (Hartree) NormRD= 0.0004902994008 SCF= 32 Eeigen=-11297.7901478386229 (Hartree) NormRD= 0.0002388601978 SCF= 33 Eeigen=-11297.7867368848438 (Hartree) NormRD= 0.0001163756865 SCF= 34 Eeigen=-11297.7842759064279 (Hartree) NormRD= 0.0000567030016 SCF= 35 Eeigen=-11297.7825089305261 (Hartree) NormRD= 0.0000276290702 SCF= 36 Eeigen=-11297.7812455920921 (Hartree) NormRD= 0.0000134628056 SCF= 37 Eeigen=-11297.7803456833281 (Hartree) NormRD= 0.0000065600617 SCF= 38 Eeigen=-11297.7797067580559 (Hartree) NormRD= 0.0000031965272 SCF= 39 Eeigen=-11297.7792544583644 (Hartree) NormRD= 0.0000015575537 SCF= 40 Eeigen=-11297.7789351179599 (Hartree) NormRD= 0.0000007589245 SCF= 41 Eeigen=-11297.7787101921658 (Hartree) NormRD= 0.0000003697786 SCF= 42 Eeigen=-11297.7785522542563 (Hartree) NormRD= 0.0000001801657 SCF= 43 Eeigen=-11297.7784414146645 (Hartree) NormRD= 0.0000000877783 SCF= 44 Eeigen=-11297.7783638126421 (Hartree) NormRD= 0.0000000427650 SCF= 45 Eeigen=-11297.7783094388324 (Hartree) NormRD= 0.0000000208339 SCF= 46 Eeigen=-11297.7782715649046 (Hartree) NormRD= 0.0000000101493 SCF= 47 Eeigen=-11297.7782451858820 (Hartree) NormRD= 0.0000000049440 SCF= 48 Eeigen=-11297.7782268361098 (Hartree) NormRD= 0.0000000024083 SCF= 49 Eeigen=-11297.7782140891468 (Hartree) NormRD= 0.0000000011731 SCF= 50 Eeigen=-11297.7782052463663 (Hartree) NormRD= 0.0000000005714 SCF= 51 Eeigen=-11297.7781991199936 (Hartree) NormRD= 0.0000000002783 SCF= 52 Eeigen=-11297.7781966980274 (Hartree) NormRD= 0.0000000001905 SCF= 53 Eeigen=-11297.7781961429228 (Hartree) NormRD= 0.0000000001726 SCF= 54 Eeigen=-11297.7781960424109 (Hartree) NormRD= 0.0000000001695 SCF= 55 Eeigen=-11297.7781960252305 (Hartree) NormRD= 0.0000000001690 SCF= 56 Eeigen=-11297.7781960142838 (Hartree) NormRD= 0.0000000001686 SCF= 57 Eeigen=-11297.7781960033808 (Hartree) NormRD= 0.0000000001683 SCF= 58 Eeigen=-11297.7781959924050 (Hartree) NormRD= 0.0000000001679 SCF= 59 Eeigen=-11297.7781959815147 (Hartree) NormRD= 0.0000000001676 SCF= 60 Eeigen=-11297.7781959706317 (Hartree) NormRD= 0.0000000001673 SCF= 61 Eeigen=-11297.7781959597123 (Hartree) NormRD= 0.0000000001669 SCF= 62 Eeigen=-11297.7781959488202 (Hartree) NormRD= 0.0000000001666 SCF= 63 Eeigen=-11297.7781959379972 (Hartree) NormRD= 0.0000000001663 SCF= 64 Eeigen=-11297.7781959271451 (Hartree) NormRD= 0.0000000001659 SCF= 65 Eeigen=-11297.7781959163294 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2857.2849458378341 n= 2 l= 0 -502.6119098172713 n= 2 l= 1 -438.5171365915495 n= 3 l= 0 -118.0455866932859 n= 3 l= 1 -99.3502504858961 n= 3 l= 2 -77.8609271307702 n= 4 l= 0 -25.2919034399286 n= 4 l= 1 -19.1301354603976 n= 4 l= 2 -11.2932835757588 n= 4 l= 3 -2.5432248944965 n= 5 l= 0 -3.7032360953821 n= 5 l= 1 -2.0746356931655 n= 5 l= 2 -0.2343364177473 n= 6 l= 0 -0.2137994149087 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11297.7781959163294 Ekin = 20480.4492429502025 EHart = 7179.3562150142016 Exc = -344.8981484868007 Eec = -45679.0696396500498 Etot = Ekin + EHart + Exc + Eec Etot = -18364.1623301724467 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.70158607858581 l mu 0 1 -0.25867646418060 l mu 0 2 0.08424668535258 l mu 0 3 0.43170063422922 l mu 0 4 0.94165195035541 l mu 1 0 -2.07187721282539 l mu 1 1 -0.02695028607886 l mu 1 2 0.21682804556022 l mu 1 3 0.61829835589951 l mu 1 4 1.18088672041640 l mu 2 0 -0.23180800011741 l mu 2 1 0.14059248274053 l mu 2 2 0.44697358485843 l mu 2 3 0.91289041449528 l mu 2 4 1.52828259188849 l mu 3 0 0.23779329490609 l mu 3 1 0.54079877641533 l mu 3 2 0.94481553395393 l mu 3 3 1.45469883926842 l mu 3 4 2.08368670099331 l mu 4 0 0.37088106103783 l mu 4 1 0.77028429417363 l mu 4 2 1.28737232200369 l mu 4 3 1.91871387345550 l mu 4 4 2.66372361248777 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5