*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ag6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 47 max.ocupied.N 5 total.electron 47.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 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 4 Blochl.projector.num 3 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 6.00000 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=-4460.6278631857185 (Hartree) NormRD=21615.9533355125241 SCF= 2 Eeigen=-3725.2647090643627 (Hartree) NormRD=20497.2525301722126 SCF= 3 Eeigen=-3649.9712940454942 (Hartree) NormRD=20443.2620887393095 SCF= 4 Eeigen=-3670.7220012050179 (Hartree) NormRD=6960.1482376241920 SCF= 5 Eeigen=-3372.5863748106422 (Hartree) NormRD=2133.1732667696756 SCF= 6 Eeigen=-3262.5890153214496 (Hartree) NormRD=720.2939503073511 SCF= 7 Eeigen=-3223.0782133028151 (Hartree) NormRD=247.2476602427536 SCF= 8 Eeigen=-3210.7587303971900 (Hartree) NormRD= 85.0065244491122 SCF= 9 Eeigen=-3205.0200822229003 (Hartree) NormRD= 29.3867422204910 SCF= 10 Eeigen=-3201.2764401252775 (Hartree) NormRD= 10.2188489575333 SCF= 11 Eeigen=-3198.8405769816936 (Hartree) NormRD= 3.5694058911237 SCF= 12 Eeigen=-3197.2971911637383 (Hartree) NormRD= 1.2509322651108 SCF= 13 Eeigen=-3196.3389291018475 (Hartree) NormRD= 0.4396029556814 SCF= 14 Eeigen=-3195.7536646195867 (Hartree) NormRD= 0.1547772202481 SCF= 15 Eeigen=-3195.3999885543799 (Hartree) NormRD= 0.0545861817074 SCF= 16 Eeigen=-3195.1880673639075 (Hartree) NormRD= 0.0192777322798 SCF= 17 Eeigen=-3195.0617601145700 (Hartree) NormRD= 0.0068159990890 SCF= 18 Eeigen=-3194.9866942278031 (Hartree) NormRD= 0.0024122715112 SCF= 19 Eeigen=-3194.9423002323861 (Hartree) NormRD= 0.0008544370142 SCF= 20 Eeigen=-3194.9160324787663 (Hartree) NormRD= 0.0003028563605 SCF= 21 Eeigen=-3194.9005200701176 (Hartree) NormRD= 0.0001074111796 SCF= 22 Eeigen=-3194.8913632325098 (Hartree) NormRD= 0.0000381133519 SCF= 23 Eeigen=-3194.8859624939378 (Hartree) NormRD= 0.0000135295770 SCF= 24 Eeigen=-3194.8827784075943 (Hartree) NormRD= 0.0000048043664 SCF= 25 Eeigen=-3194.8809043766237 (Hartree) NormRD= 0.0000017065286 SCF= 26 Eeigen=-3194.8797991738011 (Hartree) NormRD= 0.0000006063020 SCF= 27 Eeigen=-3194.8791485146935 (Hartree) NormRD= 0.0000002154569 SCF= 28 Eeigen=-3194.8787629662311 (Hartree) NormRD= 0.0000000765726 SCF= 29 Eeigen=-3194.8785372081629 (Hartree) NormRD= 0.0000000272167 SCF= 30 Eeigen=-3194.8784041371750 (Hartree) NormRD= 0.0000000096745 SCF= 31 Eeigen=-3194.8783259025977 (Hartree) NormRD= 0.0000000034380 SCF= 32 Eeigen=-3194.8782823330698 (Hartree) NormRD= 0.0000000012222 SCF= 33 Eeigen=-3194.8782555783573 (Hartree) NormRD= 0.0000000004345 SCF= 34 Eeigen=-3194.8782401049043 (Hartree) NormRD= 0.0000000001545 SCF= 35 Eeigen=-3194.8782361446661 (Hartree) NormRD= 0.0000000001050 SCF= 36 Eeigen=-3194.8782356431311 (Hartree) NormRD= 0.0000000000994 SCF= 37 Eeigen=-3194.8782355919152 (Hartree) NormRD= 0.0000000000988 SCF= 38 Eeigen=-3194.8782355738117 (Hartree) NormRD= 0.0000000000986 SCF= 39 Eeigen=-3194.8782355557291 (Hartree) NormRD= 0.0000000000984 SCF= 40 Eeigen=-3194.8782355376406 (Hartree) NormRD= 0.0000000000982 SCF= 41 Eeigen=-3194.8782355195854 (Hartree) NormRD= 0.0000000000980 SCF= 42 Eeigen=-3194.8782355015446 (Hartree) NormRD= 0.0000000000978 SCF= 43 Eeigen=-3194.8782354835307 (Hartree) NormRD= 0.0000000000976 SCF= 44 Eeigen=-3194.8782354655345 (Hartree) NormRD= 0.0000000000974 SCF= 45 Eeigen=-3194.8782354475356 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -928.6483747520590 n= 2 l= 0 -136.7941951423633 n= 2 l= 1 -122.8866636925248 n= 3 l= 0 -25.0251172821165 n= 3 l= 1 -20.4847282683227 n= 3 l= 2 -13.1355657258550 n= 4 l= 0 -3.4519003185637 n= 4 l= 1 -2.1335310032527 n= 4 l= 2 -0.2519595643344 n= 5 l= 0 -0.1342697708351 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3194.8782354475356 Ekin = 5523.3738795226100 EHart = 2164.7657779621709 Exc = -144.4206210720592 Eec = -12856.2894353624397 Etot = Ekin + EHart + Exc + Eec Etot = -5312.5703989497179 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.13347750287824 l mu 0 1 0.47074794401959 l mu 0 2 1.38349952882759 l mu 0 3 2.42851182488626 l mu 0 4 3.63178974811649 l mu 1 0 -2.12996664663643 l mu 1 1 0.05936214178365 l mu 1 2 0.68214732894334 l mu 1 3 1.70309723842540 l mu 1 4 3.08089056013518 l mu 2 0 -0.24877829290589 l mu 2 1 0.35571489340118 l mu 2 2 1.10838503451145 l mu 2 3 2.21082665181387 l mu 2 4 3.64783521088351 l mu 3 0 0.52752233123792 l mu 3 1 1.17443021962238 l mu 3 2 1.97123956396401 l mu 3 3 3.03790364978776 l mu 3 4 4.45808852015794 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5