*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 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 0.50000 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 4.10000 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 0.04000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1413.0814695946756 (Hartree) NormRD= 89.1663784537668 SCF= 2 Eeigen=-1389.1935448496281 (Hartree) NormRD=112.3922667285155 SCF= 3 Eeigen=-1389.0509624785252 (Hartree) NormRD=112.1218314896798 SCF= 4 Eeigen=-1361.8203803098877 (Hartree) NormRD= 20.2733306337729 SCF= 5 Eeigen=-1350.2780285816079 (Hartree) NormRD= 5.4889826972642 SCF= 6 Eeigen=-1324.2656212912771 (Hartree) NormRD= 7.9979678099115 SCF= 7 Eeigen=-1321.9604732471951 (Hartree) NormRD= 4.7742940815408 SCF= 8 Eeigen=-1318.1081668587672 (Hartree) NormRD= 0.9462390182116 SCF= 9 Eeigen=-1317.0480819632585 (Hartree) NormRD= 0.1941770934803 SCF= 10 Eeigen=-1316.4342018290333 (Hartree) NormRD= 0.0403386148655 SCF= 11 Eeigen=-1316.1956842324564 (Hartree) NormRD= 0.0085765478778 SCF= 12 Eeigen=-1316.0839204732952 (Hartree) NormRD= 0.0018539979066 SCF= 13 Eeigen=-1316.0359743064423 (Hartree) NormRD= 0.0004082348283 SCF= 14 Eeigen=-1316.0144214221266 (Hartree) NormRD= 0.0000913752904 SCF= 15 Eeigen=-1316.0048915931870 (Hartree) NormRD= 0.0000207640024 SCF= 16 Eeigen=-1316.0006094729429 (Hartree) NormRD= 0.0000047809253 SCF= 17 Eeigen=-1315.9986807297016 (Hartree) NormRD= 0.0000011135458 SCF= 18 Eeigen=-1315.9978075026495 (Hartree) NormRD= 0.0000002619273 SCF= 19 Eeigen=-1315.9974096262733 (Hartree) NormRD= 0.0000000621254 SCF= 20 Eeigen=-1315.9972273339879 (Hartree) NormRD= 0.0000000148385 SCF= 21 Eeigen=-1315.9971433459248 (Hartree) NormRD= 0.0000000035648 SCF= 22 Eeigen=-1315.9971044502779 (Hartree) NormRD= 0.0000000008606 SCF= 23 Eeigen=-1315.9970863493550 (Hartree) NormRD= 0.0000000002086 SCF= 24 Eeigen=-1315.9970790679051 (Hartree) NormRD= 0.0000000000663 SCF= 25 Eeigen=-1315.9970782426899 (Hartree) NormRD= 0.0000000000548 SCF= 26 Eeigen=-1315.9970781931913 (Hartree) NormRD= 0.0000000000541 SCF= 27 Eeigen=-1315.9970781849247 (Hartree) NormRD= 0.0000000000540 SCF= 28 Eeigen=-1315.9970781766642 (Hartree) NormRD= 0.0000000000539 SCF= 29 Eeigen=-1315.9970781684106 (Hartree) NormRD= 0.0000000000538 SCF= 30 Eeigen=-1315.9970781601685 (Hartree) NormRD= 0.0000000000537 SCF= 31 Eeigen=-1315.9970781519448 (Hartree) NormRD= 0.0000000000536 SCF= 32 Eeigen=-1315.9970781437080 (Hartree) NormRD= 0.0000000000535 SCF= 33 Eeigen=-1315.9970781354959 (Hartree) NormRD= 0.0000000000534 SCF= 34 Eeigen=-1315.9970781272807 (Hartree) NormRD= 0.0000000000533 SCF= 35 Eeigen=-1315.9970781190900 (Hartree) NormRD= 0.0000000000532 SCF= 36 Eeigen=-1315.9970781108952 (Hartree) NormRD= 0.0000000000530 SCF= 37 Eeigen=-1315.9970781027141 (Hartree) NormRD= 0.0000000000529 SCF= 38 Eeigen=-1315.9970780945396 (Hartree) NormRD= 0.0000000000528 SCF= 39 Eeigen=-1315.9970780863773 (Hartree) NormRD= 0.0000000000527 SCF= 40 Eeigen=-1315.9970780782185 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -429.9223192843173 n= 2 l= 0 -54.5527100316442 n= 2 l= 1 -47.8947803452365 n= 3 l= 0 -6.9458714730960 n= 3 l= 1 -4.9038357398891 n= 3 l= 2 -1.4754852984648 n= 4 l= 0 -0.5269809350485 n= 4 l= 1 -0.1849217115349 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1315.9970780782185 Ekin = 2301.5563474623004 EHart = 969.6032180933709 Exc = -80.6334570837261 Eec = -5449.9437848225762 Etot = Ekin + EHart + Exc + Eec Etot = -2259.4176763506312 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.52499836298863 l mu 0 1 0.10275021337701 l mu 0 2 0.66787233176489 l mu 0 3 1.49237011634342 l mu 0 4 2.50657053745654 l mu 1 0 -0.18296097526440 l mu 1 1 0.23939597137350 l mu 1 2 0.83846067372662 l mu 1 3 1.63532536852677 l mu 1 4 2.47404652405954 l mu 2 0 -1.47981479602397 l mu 2 1 0.16821483206867 l mu 2 2 0.59777814657621 l mu 2 3 1.30843928409121 l mu 2 4 2.29078001884688 l mu 3 0 0.38172591471759 l mu 3 1 0.89897671955742 l mu 3 2 1.61076441552105 l mu 3 3 2.52467612673734 l mu 3 4 3.64463984462408 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5