*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.60000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7065.3894010938393 (Hartree) NormRD=71278.4611662173702 SCF= 2 Eeigen=-7015.6042872322787 (Hartree) NormRD=72163.5457714280492 SCF= 3 Eeigen=-7016.4494702608990 (Hartree) NormRD=72010.1912932739215 SCF= 4 Eeigen=-7257.5568280795151 (Hartree) NormRD=24526.5553975401344 SCF= 5 Eeigen=-7315.4559188351850 (Hartree) NormRD=7861.1300641530879 SCF= 6 Eeigen=-6875.1027156891378 (Hartree) NormRD=2736.3098626974597 SCF= 7 Eeigen=-6475.4492764549796 (Hartree) NormRD=875.5980140990874 SCF= 8 Eeigen=-6508.3361359242499 (Hartree) NormRD=303.6320361526213 SCF= 9 Eeigen=-6462.5496336425758 (Hartree) NormRD=112.5266788724705 SCF= 10 Eeigen=-6552.2719642673874 (Hartree) NormRD= 41.8046768543605 SCF= 11 Eeigen=-6445.3159686259742 (Hartree) NormRD= 13.5623197223098 SCF= 12 Eeigen=-6436.9872546861898 (Hartree) NormRD= 4.7620549726609 SCF= 13 Eeigen=-6436.8952072538441 (Hartree) NormRD= 1.6619656824427 SCF= 14 Eeigen=-6436.1966603020728 (Hartree) NormRD= 0.5820307848444 SCF= 15 Eeigen=-6436.0332234806338 (Hartree) NormRD= 0.2050388538340 SCF= 16 Eeigen=-6435.8441014825148 (Hartree) NormRD= 0.0724377581524 SCF= 17 Eeigen=-6435.7799651645264 (Hartree) NormRD= 0.0256120785428 SCF= 18 Eeigen=-6435.7312229290055 (Hartree) NormRD= 0.0090664379170 SCF= 19 Eeigen=-6435.7120313324240 (Hartree) NormRD= 0.0032113385455 SCF= 20 Eeigen=-6435.6999931694681 (Hartree) NormRD= 0.0011382704503 SCF= 21 Eeigen=-6435.6950839603624 (Hartree) NormRD= 0.0004036636810 SCF= 22 Eeigen=-6435.6923609460309 (Hartree) NormRD= 0.0001432247152 SCF= 23 Eeigen=-6435.6912881071039 (Hartree) NormRD= 0.0000508389059 SCF= 24 Eeigen=-6435.6907792322454 (Hartree) NormRD= 0.0000180529786 SCF= 25 Eeigen=-6435.6906198521574 (Hartree) NormRD= 0.0000064128445 SCF= 26 Eeigen=-6435.6905790307474 (Hartree) NormRD= 0.0000022787170 SCF= 27 Eeigen=-6435.6905968257925 (Hartree) NormRD= 0.0000008099359 SCF= 28 Eeigen=-6435.6906275593074 (Hartree) NormRD= 0.0000002879515 SCF= 29 Eeigen=-6435.6906594036345 (Hartree) NormRD= 0.0000001023960 SCF= 30 Eeigen=-6435.6906857149788 (Hartree) NormRD= 0.0000000364193 SCF= 31 Eeigen=-6435.6907060434924 (Hartree) NormRD= 0.0000000129555 SCF= 32 Eeigen=-6435.6907208488474 (Hartree) NormRD= 0.0000000046093 SCF= 33 Eeigen=-6435.6907313427628 (Hartree) NormRD= 0.0000000016401 SCF= 34 Eeigen=-6435.6907385968034 (Hartree) NormRD= 0.0000000005837 SCF= 35 Eeigen=-6435.6907435376279 (Hartree) NormRD= 0.0000000002077 SCF= 36 Eeigen=-6435.6907454758966 (Hartree) NormRD= 0.0000000001214 SCF= 37 Eeigen=-6435.6907458000160 (Hartree) NormRD= 0.0000000001098 SCF= 38 Eeigen=-6435.6907458377591 (Hartree) NormRD= 0.0000000001085 SCF= 39 Eeigen=-6435.6907458441256 (Hartree) NormRD= 0.0000000001083 SCF= 40 Eeigen=-6435.6907458505320 (Hartree) NormRD= 0.0000000001081 SCF= 41 Eeigen=-6435.6907458568667 (Hartree) NormRD= 0.0000000001079 SCF= 42 Eeigen=-6435.6907458632295 (Hartree) NormRD= 0.0000000001077 SCF= 43 Eeigen=-6435.6907458696096 (Hartree) NormRD= 0.0000000001074 SCF= 44 Eeigen=-6435.6907458759433 (Hartree) NormRD= 0.0000000001072 SCF= 45 Eeigen=-6435.6907458823107 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1708.2840441857261 n= 2 l= 0 -279.4054290935015 n= 2 l= 1 -249.9503776542392 n= 3 l= 0 -61.1866006576217 n= 3 l= 1 -52.0112116175333 n= 3 l= 2 -39.1044807590675 n= 4 l= 0 -12.1190113455220 n= 4 l= 1 -9.1001382564711 n= 4 l= 2 -4.7352531505662 n= 4 l= 3 -0.0712511025110 n= 5 l= 0 -1.5743369135578 n= 5 l= 1 -0.8515186885837 n= 6 l= 0 -0.1237892390438 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6435.6907458823107 Ekin = 11150.4566432776228 EHart = 4055.0154180836880 Exc = -228.5699651713622 Eec = -25392.8972308924349 Etot = Ekin + EHart + Exc + Eec Etot = -10415.9951347024871 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.57258912072037 l mu 0 1 -0.12457052557986 l mu 0 2 0.16073972597894 l mu 0 3 0.58889590865665 l mu 0 4 1.18165371655883 l mu 1 0 -0.84952252527186 l mu 1 1 -0.01752207305511 l mu 1 2 0.27385450722062 l mu 1 3 0.73364491159691 l mu 1 4 1.35201847606643 l mu 2 0 -0.05531719112343 l mu 2 1 0.15845780016672 l mu 2 2 0.51152495776267 l mu 2 3 1.02000097197448 l mu 2 4 1.67530779946770 l mu 3 0 -0.05930940190383 l mu 3 1 0.19152557779538 l mu 3 2 0.50409440900647 l mu 3 3 0.95248832936854 l mu 3 4 1.54855118214438 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5