*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name B4.5 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 1.872 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 4.50000 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=-13.7784042825307 (Hartree) NormRD= 0.0047286574847 SCF= 2 Eeigen=-13.8977204500801 (Hartree) NormRD= 0.0040479414387 SCF= 3 Eeigen=-13.8932055652522 (Hartree) NormRD= 0.0039671021097 SCF= 4 Eeigen=-13.6692976299119 (Hartree) NormRD= 0.0010179421562 SCF= 5 Eeigen=-13.5051848499194 (Hartree) NormRD= 0.0001476516791 SCF= 6 Eeigen=-13.4303041150935 (Hartree) NormRD= 0.0000254070058 SCF= 7 Eeigen=-13.4038175221727 (Hartree) NormRD= 0.0000041621376 SCF= 8 Eeigen=-13.3987036559778 (Hartree) NormRD= 0.0000002265575 SCF= 9 Eeigen=-13.3984216274229 (Hartree) NormRD= 0.0000000089103 SCF= 10 Eeigen=-13.3982939922922 (Hartree) NormRD= 0.0000000004733 SCF= 11 Eeigen=-13.3982974338101 (Hartree) NormRD= 0.0000000000182 SCF= 12 Eeigen=-13.3982966108055 (Hartree) NormRD= 0.0000000000071 SCF= 13 Eeigen=-13.3982966085103 (Hartree) NormRD= 0.0000000000070 SCF= 14 Eeigen=-13.3982966081757 (Hartree) NormRD= 0.0000000000070 SCF= 15 Eeigen=-13.3982966078411 (Hartree) NormRD= 0.0000000000070 SCF= 16 Eeigen=-13.3982966075061 (Hartree) NormRD= 0.0000000000070 SCF= 17 Eeigen=-13.3982966071708 (Hartree) NormRD= 0.0000000000070 SCF= 18 Eeigen=-13.3982966068354 (Hartree) NormRD= 0.0000000000070 SCF= 19 Eeigen=-13.3982966064998 (Hartree) NormRD= 0.0000000000070 SCF= 20 Eeigen=-13.3982966061638 (Hartree) NormRD= 0.0000000000069 SCF= 21 Eeigen=-13.3982966058276 (Hartree) NormRD= 0.0000000000069 SCF= 22 Eeigen=-13.3982966054914 (Hartree) NormRD= 0.0000000000069 SCF= 23 Eeigen=-13.3982966051547 (Hartree) NormRD= 0.0000000000069 SCF= 24 Eeigen=-13.3982966048179 (Hartree) NormRD= 0.0000000000069 SCF= 25 Eeigen=-13.3982966044808 (Hartree) NormRD= 0.0000000000069 SCF= 26 Eeigen=-13.3982966041434 (Hartree) NormRD= 0.0000000000069 SCF= 27 Eeigen=-13.3982966038058 (Hartree) NormRD= 0.0000000000068 SCF= 28 Eeigen=-13.3982966034681 (Hartree) NormRD= 0.0000000000068 SCF= 29 Eeigen=-13.3982966031301 (Hartree) NormRD= 0.0000000000068 SCF= 30 Eeigen=-13.3982966027919 (Hartree) NormRD= 0.0000000000068 SCF= 31 Eeigen=-13.3982966024534 (Hartree) NormRD= 0.0000000000068 SCF= 32 Eeigen=-13.3982966021147 (Hartree) NormRD= 0.0000000000068 SCF= 33 Eeigen=-13.3982966017758 (Hartree) NormRD= 0.0000000000068 SCF= 34 Eeigen=-13.3982966014368 (Hartree) NormRD= 0.0000000000068 SCF= 35 Eeigen=-13.3982966010974 (Hartree) NormRD= 0.0000000000067 SCF= 36 Eeigen=-13.3982966007578 (Hartree) NormRD= 0.0000000000067 SCF= 37 Eeigen=-13.3982966004182 (Hartree) NormRD= 0.0000000000067 SCF= 38 Eeigen=-13.3982966000781 (Hartree) NormRD= 0.0000000000067 SCF= 39 Eeigen=-13.3982965997379 (Hartree) NormRD= 0.0000000000067 SCF= 40 Eeigen=-13.3982965993973 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -6.4319641194334 n= 2 l= 0 -0.2544065035262 n= 2 l= 1 -0.0255553534782 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13.3982965993973 Ekin = 24.5863963474016 EHart = 12.0239634186892 Exc = -3.6215760322878 Eec = -57.2683742691400 Etot = Ekin + EHart + Exc + Eec Etot = -24.2795905353370 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.25332407913668 l mu 0 1 0.68948334749245 l mu 0 2 2.17215369058493 l mu 0 3 4.16198362431417 l mu 0 4 6.57058382821365 l mu 1 0 -0.02437386051119 l mu 1 1 0.77521802927342 l mu 1 2 2.15406536022169 l mu 1 3 4.12167174935740 l mu 1 4 6.67797104194953 l mu 2 0 0.57932965474680 l mu 2 1 1.70049638404853 l mu 2 2 3.38035136110613 l mu 2 3 5.61424472798283 l mu 2 4 8.39844243519284 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5