*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As5.0 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 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 0.50000 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 5.00000 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=-1413.0824748194298 (Hartree) NormRD= 89.2078730784690 SCF= 2 Eeigen=-1389.1773714521453 (Hartree) NormRD=112.4623495794325 SCF= 3 Eeigen=-1389.0336736786992 (Hartree) NormRD=112.1918285614692 SCF= 4 Eeigen=-1361.4670819351754 (Hartree) NormRD= 20.2515905910279 SCF= 5 Eeigen=-1349.0880878249025 (Hartree) NormRD= 5.4385374215132 SCF= 6 Eeigen=-1322.0333782645835 (Hartree) NormRD= 8.1340243803543 SCF= 7 Eeigen=-1319.6137008361627 (Hartree) NormRD= 4.8982537897094 SCF= 8 Eeigen=-1315.4431671857342 (Hartree) NormRD= 0.9692673105913 SCF= 9 Eeigen=-1314.2577597458214 (Hartree) NormRD= 0.1985105217304 SCF= 10 Eeigen=-1313.5896975053399 (Hartree) NormRD= 0.0411626654818 SCF= 11 Eeigen=-1313.3242809576398 (Hartree) NormRD= 0.0087274370832 SCF= 12 Eeigen=-1313.1999894060709 (Hartree) NormRD= 0.0018836237065 SCF= 13 Eeigen=-1313.1460965386673 (Hartree) NormRD= 0.0004141646157 SCF= 14 Eeigen=-1313.1217528001807 (Hartree) NormRD= 0.0000925904010 SCF= 15 Eeigen=-1313.1108953022676 (Hartree) NormRD= 0.0000210184264 SCF= 16 Eeigen=-1313.1059874735761 (Hartree) NormRD= 0.0000048359103 SCF= 17 Eeigen=-1313.1037646030882 (Hartree) NormRD= 0.0000011257759 SCF= 18 Eeigen=-1313.1027498621049 (Hartree) NormRD= 0.0000002647164 SCF= 19 Eeigen=-1313.1022840926837 (Hartree) NormRD= 0.0000000632738 SCF= 20 Eeigen=-1313.1023469393285 (Hartree) NormRD= 0.0000000151403 SCF= 21 Eeigen=-1313.1021889417202 (Hartree) NormRD= 0.0000000036149 SCF= 22 Eeigen=-1313.1021582958235 (Hartree) NormRD= 0.0000000008726 SCF= 23 Eeigen=-1313.1021335857868 (Hartree) NormRD= 0.0000000003555 SCF= 24 Eeigen=-1313.1018771705301 (Hartree) NormRD= 0.0000000000890 SCF= 25 Eeigen=-1313.1018795757238 (Hartree) NormRD= 0.0000000002380 SCF= 26 Eeigen=-1313.1018875215459 (Hartree) NormRD= 0.0000000000579 SCF= 27 Eeigen=-1313.1018874832716 (Hartree) NormRD= 0.0000000000575 SCF= 28 Eeigen=-1313.1018874716813 (Hartree) NormRD= 0.0000000000574 SCF= 29 Eeigen=-1313.1018874601107 (Hartree) NormRD= 0.0000000000573 SCF= 30 Eeigen=-1313.1018874485528 (Hartree) NormRD= 0.0000000000572 SCF= 31 Eeigen=-1313.1018874370181 (Hartree) NormRD= 0.0000000000571 SCF= 32 Eeigen=-1313.1018874254999 (Hartree) NormRD= 0.0000000000569 SCF= 33 Eeigen=-1313.1018874139966 (Hartree) NormRD= 0.0000000000568 SCF= 34 Eeigen=-1313.1018874025096 (Hartree) NormRD= 0.0000000000567 SCF= 35 Eeigen=-1313.1018873910421 (Hartree) NormRD= 0.0000000000566 SCF= 36 Eeigen=-1313.1018873795952 (Hartree) NormRD= 0.0000000000565 SCF= 37 Eeigen=-1313.1018873681626 (Hartree) NormRD= 0.0000000000563 SCF= 38 Eeigen=-1313.1018873567482 (Hartree) NormRD= 0.0000000000562 SCF= 39 Eeigen=-1313.1018873453484 (Hartree) NormRD= 0.0000000000561 SCF= 40 Eeigen=-1313.1018873339683 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -429.8204203346342 n= 2 l= 0 -54.4611080024393 n= 2 l= 1 -47.8030851393981 n= 3 l= 0 -6.8569550847283 n= 3 l= 1 -4.8146668265656 n= 3 l= 2 -1.3881140570135 n= 4 l= 0 -0.4602473384178 n= 4 l= 1 -0.1055911492039 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1313.1018873339683 Ekin = 2302.0872324366519 EHart = 972.3783826407019 Exc = -80.7337536258042 Eec = -5452.9995914760402 Etot = Ekin + EHart + Exc + Eec Etot = -2259.2677300244904 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.45825989119693 l mu 0 1 0.45935567648688 l mu 0 2 1.70980711008663 l mu 0 3 3.23316825066125 l mu 0 4 4.87063757316660 l mu 1 0 -0.10300673090414 l mu 1 1 0.70798022540711 l mu 1 2 1.87673940196944 l mu 1 3 3.02855969693568 l mu 1 4 4.79540574551120 l mu 2 0 -1.38197990705051 l mu 2 1 0.38783254158967 l mu 2 2 1.37102681926540 l mu 2 3 2.95257223572990 l mu 2 4 5.08118395575004 l mu 3 0 0.75397514323002 l mu 3 1 1.76738050515458 l mu 3 2 3.16450400303043 l mu 3 3 4.96913119025512 l mu 3 4 7.19908115147614 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5