*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 8 max.ocupied.N 2 total.electron 8.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 9000 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 0.20000 scf.Mixing.History 7 scf.Mixing.StartPulay 6 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.10000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-40.5241242386177 (Hartree) NormRD= 0.0032210350053 SCF= 2 Eeigen=-40.6512306576612 (Hartree) NormRD= 0.0014719485205 SCF= 3 Eeigen=-40.6513198114595 (Hartree) NormRD= 0.0014662130680 SCF= 4 Eeigen=-40.6609535028493 (Hartree) NormRD= 0.0009137063015 SCF= 5 Eeigen=-40.6651325315775 (Hartree) NormRD= 0.0005719151526 SCF= 6 Eeigen=-40.6664976737556 (Hartree) NormRD= 0.0003585038140 SCF= 7 Eeigen=-40.6664939821419 (Hartree) NormRD= 0.0002247592152 SCF= 8 Eeigen=-40.6658759474802 (Hartree) NormRD= 0.0001408723098 SCF= 9 Eeigen=-40.6650402409773 (Hartree) NormRD= 0.0000882634412 SCF= 10 Eeigen=-40.6641831835649 (Hartree) NormRD= 0.0000552836787 SCF= 11 Eeigen=-40.6633944217905 (Hartree) NormRD= 0.0000346204909 SCF= 12 Eeigen=-40.6627072092124 (Hartree) NormRD= 0.0000216781026 SCF= 13 Eeigen=-40.6621273959654 (Hartree) NormRD= 0.0000135736454 SCF= 14 Eeigen=-40.6616478719594 (Hartree) NormRD= 0.0000084993787 SCF= 15 Eeigen=-40.6612563965299 (Hartree) NormRD= 0.0000053224915 SCF= 16 Eeigen=-40.6609395507429 (Hartree) NormRD= 0.0000033334664 SCF= 17 Eeigen=-40.6606846048616 (Hartree) NormRD= 0.0000020880575 SCF= 18 Eeigen=-40.6604802880213 (Hartree) NormRD= 0.0000013081659 SCF= 19 Eeigen=-40.6603169991486 (Hartree) NormRD= 0.0000008197162 SCF= 20 Eeigen=-40.6601867498330 (Hartree) NormRD= 0.0000005137468 SCF= 21 Eeigen=-40.6600829929370 (Hartree) NormRD= 0.0000003220498 SCF= 22 Eeigen=-40.6600004158060 (Hartree) NormRD= 0.0000002019239 SCF= 23 Eeigen=-40.6599347364160 (Hartree) NormRD= 0.0000001266323 SCF= 24 Eeigen=-40.6598825192822 (Hartree) NormRD= 0.0000000794320 SCF= 25 Eeigen=-40.6598410168319 (Hartree) NormRD= 0.0000000498357 SCF= 26 Eeigen=-40.6598080364855 (Hartree) NormRD= 0.0000000312739 SCF= 27 Eeigen=-40.6597818312129 (Hartree) NormRD= 0.0000000196299 SCF= 28 Eeigen=-40.6597610104661 (Hartree) NormRD= 0.0000000123240 SCF= 29 Eeigen=-40.6597444682430 (Hartree) NormRD= 0.0000000077389 SCF= 30 Eeigen=-40.6597313252991 (Hartree) NormRD= 0.0000000048608 SCF= 31 Eeigen=-40.6597208828903 (Hartree) NormRD= 0.0000000030537 SCF= 32 Eeigen=-40.6597125858379 (Hartree) NormRD= 0.0000000019189 SCF= 33 Eeigen=-40.6597059930948 (Hartree) NormRD= 0.0000000012060 SCF= 34 Eeigen=-40.6597007543079 (Hartree) NormRD= 0.0000000007582 SCF= 35 Eeigen=-40.6596965911802 (Hartree) NormRD= 0.0000000004767 SCF= 36 Eeigen=-40.6596940827281 (Hartree) NormRD= 0.0000000003389 SCF= 37 Eeigen=-40.6596930729336 (Hartree) NormRD= 0.0000000002901 SCF= 38 Eeigen=-40.6596927561249 (Hartree) NormRD= 0.0000000002756 SCF= 39 Eeigen=-40.6596926665346 (Hartree) NormRD= 0.0000000002715 SCF= 40 Eeigen=-40.6596926420261 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.7849306109663 n= 2 l= 0 -0.8723252477456 n= 2 l= 1 -0.3362952311505 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -40.6596926420261 Ekin = 74.2266623519094 EHart = 36.3887625376277 Exc = -7.7770196619553 Eec = -177.4135180427582 Etot = Ekin + EHart + Exc + Eec Etot = -74.5751128151764 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.86929289059809 l mu 0 1 0.09603487082724 l mu 0 2 0.64164952573167 l mu 0 3 1.49871758693258 l mu 0 4 2.63870675648875 l mu 1 0 -0.33458460290792 l mu 1 1 0.20399403909255 l mu 1 2 0.76445784730362 l mu 1 3 1.61272110842485 l mu 1 4 2.73702625686649 l mu 2 0 0.30627571306349 l mu 2 1 0.81811744692974 l mu 2 2 1.57071669793097 l mu 2 3 2.57093443577355 l mu 2 4 3.82469858627357 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5