*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 30 max.ocupied.N 4 total.electron 30.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 1.946 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.02000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1051.8216712401654 (Hartree) NormRD= 11.1536253540747 SCF= 2 Eeigen=-1045.9894642528488 (Hartree) NormRD= 12.6877099698416 SCF= 3 Eeigen=-1045.9672650933428 (Hartree) NormRD= 12.6603259140526 SCF= 4 Eeigen=-1035.4644645080637 (Hartree) NormRD= 3.4447061352507 SCF= 5 Eeigen=-1039.3284191358844 (Hartree) NormRD= 0.5101996567595 SCF= 6 Eeigen=-1030.9192386393211 (Hartree) NormRD= 0.2139409483431 SCF= 7 Eeigen=-1042.6556106574581 (Hartree) NormRD= 0.3943410705325 SCF= 8 Eeigen=-1036.7058964127116 (Hartree) NormRD= 0.0155144328887 SCF= 9 Eeigen=-1035.4451446811941 (Hartree) NormRD= 0.0009561554477 SCF= 10 Eeigen=-1035.2826503475235 (Hartree) NormRD= 0.0004623363835 SCF= 11 Eeigen=-1035.2509453507259 (Hartree) NormRD= 0.0000990924090 SCF= 12 Eeigen=-1035.2528638494332 (Hartree) NormRD= 0.0000102502126 SCF= 13 Eeigen=-1035.2336672775755 (Hartree) NormRD= 0.0000016205658 SCF= 14 Eeigen=-1035.2578795142897 (Hartree) NormRD= 0.0000018529975 SCF= 15 Eeigen=-1035.2410293818491 (Hartree) NormRD= 0.0000000719980 SCF= 16 Eeigen=-1035.2437307843027 (Hartree) NormRD= 0.0000000147229 SCF= 17 Eeigen=-1035.2434432101570 (Hartree) NormRD= 0.0000000044132 SCF= 18 Eeigen=-1035.2432170456691 (Hartree) NormRD= 0.0000000006809 SCF= 19 Eeigen=-1035.2433227860254 (Hartree) NormRD= 0.0000000001107 SCF= 20 Eeigen=-1035.2431830780729 (Hartree) NormRD= 0.0000000000394 SCF= 21 Eeigen=-1035.2431931974083 (Hartree) NormRD= 0.0000000000295 SCF= 22 Eeigen=-1035.2431935210307 (Hartree) NormRD= 0.0000000000292 SCF= 23 Eeigen=-1035.2431936753840 (Hartree) NormRD= 0.0000000000290 SCF= 24 Eeigen=-1035.2431938291813 (Hartree) NormRD= 0.0000000000289 SCF= 25 Eeigen=-1035.2431939824287 (Hartree) NormRD= 0.0000000000288 SCF= 26 Eeigen=-1035.2431941351183 (Hartree) NormRD= 0.0000000000286 SCF= 27 Eeigen=-1035.2431942872631 (Hartree) NormRD= 0.0000000000285 SCF= 28 Eeigen=-1035.2431944388616 (Hartree) NormRD= 0.0000000000283 SCF= 29 Eeigen=-1035.2431945899111 (Hartree) NormRD= 0.0000000000282 SCF= 30 Eeigen=-1035.2431947404177 (Hartree) NormRD= 0.0000000000281 SCF= 31 Eeigen=-1035.2431948903807 (Hartree) NormRD= 0.0000000000279 SCF= 32 Eeigen=-1035.2431950398129 (Hartree) NormRD= 0.0000000000278 SCF= 33 Eeigen=-1035.2431951887020 (Hartree) NormRD= 0.0000000000277 SCF= 34 Eeigen=-1035.2431953370544 (Hartree) NormRD= 0.0000000000275 SCF= 35 Eeigen=-1035.2431954848753 (Hartree) NormRD= 0.0000000000274 SCF= 36 Eeigen=-1035.2431956321659 (Hartree) NormRD= 0.0000000000273 SCF= 37 Eeigen=-1035.2431957789238 (Hartree) NormRD= 0.0000000000271 SCF= 38 Eeigen=-1035.2431959251512 (Hartree) NormRD= 0.0000000000270 SCF= 39 Eeigen=-1035.2431960708523 (Hartree) NormRD= 0.0000000000269 SCF= 40 Eeigen=-1035.2431962160347 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -349.3081837326675 n= 2 l= 0 -42.4379147125275 n= 2 l= 1 -36.8331632287516 n= 3 l= 0 -4.6580836944356 n= 3 l= 1 -3.0048446728640 n= 3 l= 2 -0.3098742226596 n= 4 l= 0 -0.1540211502418 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1035.2431962160347 Ekin = 1821.5946711345189 EHart = 781.5204595757406 Exc = -68.9152686789738 Eec = -4328.6156229760545 Etot = Ekin + EHart + Exc + Eec Etot = -1794.4157609447689 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.15309864383537 l mu 0 1 0.69382284667067 l mu 0 2 2.00955294400848 l mu 0 3 3.62809028563270 l mu 0 4 5.49218398409462 l mu 1 0 -2.99839626601924 l mu 1 1 0.09827673163393 l mu 1 2 0.96147503867275 l mu 1 3 2.38389306194055 l mu 1 4 4.31422838870930 l mu 2 0 -0.30000599719540 l mu 2 1 0.49945453024038 l mu 2 2 1.55505994323400 l mu 2 3 3.16060084683541 l mu 2 4 5.30123279376593 l mu 3 0 0.80630821187496 l mu 3 1 1.88646674102147 l mu 3 2 3.33386864051718 l mu 3 3 5.16823090169385 l mu 3 4 7.41538643643610 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5