*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name B4.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 5 max.ocupied.N 2 total.electron 5.0000 valence.electron 3.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.792 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 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 1.40000 local.origin.ratio 4.00000 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 0.15000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.00000 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=-13.7073684093464 (Hartree) NormRD= 0.0115067750714 SCF= 2 Eeigen=-13.8272766381000 (Hartree) NormRD= 0.0103612245485 SCF= 3 Eeigen=-13.8174177882707 (Hartree) NormRD= 0.0100783227567 SCF= 4 Eeigen=-13.4608336566101 (Hartree) NormRD= 0.0025697598186 SCF= 5 Eeigen=-13.2023935264784 (Hartree) NormRD= 0.0003637764674 SCF= 6 Eeigen=-13.0866859054611 (Hartree) NormRD= 0.0000544525107 SCF= 7 Eeigen=-13.0474259500633 (Hartree) NormRD= 0.0000075156517 SCF= 8 Eeigen=-13.0394049404352 (Hartree) NormRD= 0.0000004321069 SCF= 9 Eeigen=-13.0387401883238 (Hartree) NormRD= 0.0000000184940 SCF= 10 Eeigen=-13.0385608512448 (Hartree) NormRD= 0.0000000009144 SCF= 11 Eeigen=-13.0385777517700 (Hartree) NormRD= 0.0000000000338 SCF= 12 Eeigen=-13.0385788814791 (Hartree) NormRD= 0.0000000000026 SCF= 13 Eeigen=-13.0385789530021 (Hartree) NormRD= 0.0000000000024 SCF= 14 Eeigen=-13.0385789558055 (Hartree) NormRD= 0.0000000000024 SCF= 15 Eeigen=-13.0385789586055 (Hartree) NormRD= 0.0000000000024 SCF= 16 Eeigen=-13.0385789614019 (Hartree) NormRD= 0.0000000000024 SCF= 17 Eeigen=-13.0385789641946 (Hartree) NormRD= 0.0000000000024 SCF= 18 Eeigen=-13.0385789669838 (Hartree) NormRD= 0.0000000000024 SCF= 19 Eeigen=-13.0385789697694 (Hartree) NormRD= 0.0000000000024 SCF= 20 Eeigen=-13.0385789725515 (Hartree) NormRD= 0.0000000000024 SCF= 21 Eeigen=-13.0385789753299 (Hartree) NormRD= 0.0000000000024 SCF= 22 Eeigen=-13.0385789781047 (Hartree) NormRD= 0.0000000000024 SCF= 23 Eeigen=-13.0385789808761 (Hartree) NormRD= 0.0000000000024 SCF= 24 Eeigen=-13.0385789836438 (Hartree) NormRD= 0.0000000000024 SCF= 25 Eeigen=-13.0385789864081 (Hartree) NormRD= 0.0000000000024 SCF= 26 Eeigen=-13.0385789891688 (Hartree) NormRD= 0.0000000000024 SCF= 27 Eeigen=-13.0385789919259 (Hartree) NormRD= 0.0000000000024 SCF= 28 Eeigen=-13.0385789946796 (Hartree) NormRD= 0.0000000000024 SCF= 29 Eeigen=-13.0385789974297 (Hartree) NormRD= 0.0000000000024 SCF= 30 Eeigen=-13.0385790001763 (Hartree) NormRD= 0.0000000000023 SCF= 31 Eeigen=-13.0385790029193 (Hartree) NormRD= 0.0000000000023 SCF= 32 Eeigen=-13.0385790056588 (Hartree) NormRD= 0.0000000000023 SCF= 33 Eeigen=-13.0385790083948 (Hartree) NormRD= 0.0000000000023 SCF= 34 Eeigen=-13.0385790111273 (Hartree) NormRD= 0.0000000000023 SCF= 35 Eeigen=-13.0385790138563 (Hartree) NormRD= 0.0000000000023 SCF= 36 Eeigen=-13.0385790165818 (Hartree) NormRD= 0.0000000000023 SCF= 37 Eeigen=-13.0385790193038 (Hartree) NormRD= 0.0000000000023 SCF= 38 Eeigen=-13.0385790220223 (Hartree) NormRD= 0.0000000000023 SCF= 39 Eeigen=-13.0385790247374 (Hartree) NormRD= 0.0000000000023 SCF= 40 Eeigen=-13.0385790274490 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -6.3495591333698 n= 2 l= 0 -0.1922720751268 n= 2 l= 1 0.0450833895441 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13.0385790274490 Ekin = 24.9101985796089 EHart = 12.3138208813928 Exc = -3.6766159648484 Eec = -57.7410494087174 Etot = Ekin + EHart + Exc + Eec Etot = -24.1936459125642 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.19106068071541 l mu 0 1 1.01364831932178 l mu 0 2 2.92520109625779 l mu 0 3 5.41415098153835 l mu 0 4 8.41943621260720 l mu 1 0 0.04663876074478 l mu 1 1 1.07736282697839 l mu 1 2 2.86730342841575 l mu 1 3 5.42087380245469 l mu 1 4 8.72600390085587 l mu 2 0 0.76455925044777 l mu 2 1 2.21600741782469 l mu 2 2 4.37940327852117 l mu 2 3 7.25029579933549 l mu 2 4 10.82871750537911 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5