*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti_TM Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 22 max.ocupied.N 4 total.electron 22.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 6000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.70000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 log.deri.R 2.60000 <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-508.3921731794477 (Hartree) NormRD= 0.0119003876111 SCF= 2 Eeigen=-507.8041668726123 (Hartree) NormRD= 0.0083903383159 SCF= 3 Eeigen=-507.7916108523932 (Hartree) NormRD= 0.0082890941236 SCF= 4 Eeigen=-506.7621191795440 (Hartree) NormRD= 0.0024750881426 SCF= 5 Eeigen=-506.2624262696401 (Hartree) NormRD= 0.0009258330041 SCF= 6 Eeigen=-506.2966669098375 (Hartree) NormRD= 0.0000905690335 SCF= 7 Eeigen=-506.3983827309909 (Hartree) NormRD= 0.0000041523377 SCF= 8 Eeigen=-506.3740053935024 (Hartree) NormRD= 0.0000013136919 SCF= 9 Eeigen=-506.4028802301564 (Hartree) NormRD= 0.0000004928778 SCF= 10 Eeigen=-506.3817628314758 (Hartree) NormRD= 0.0000004017540 SCF= 11 Eeigen=-506.4009091142144 (Hartree) NormRD= 0.0000002897703 SCF= 12 Eeigen=-506.3846166318477 (Hartree) NormRD= 0.0000001991458 SCF= 13 Eeigen=-506.3979729741691 (Hartree) NormRD= 0.0000001342818 SCF= 14 Eeigen=-506.3869733728262 (Hartree) NormRD= 0.0000000902714 SCF= 15 Eeigen=-506.3959273616554 (Hartree) NormRD= 0.0000000677052 SCF= 16 Eeigen=-506.3881890864839 (Hartree) NormRD= 0.0000000451177 SCF= 17 Eeigen=-506.3944908575699 (Hartree) NormRD= 0.0000000301942 SCF= 18 Eeigen=-506.3892742032462 (Hartree) NormRD= 0.0000000204075 SCF= 19 Eeigen=-506.3935456751207 (Hartree) NormRD= 0.0000000137039 SCF= 20 Eeigen=-506.3900470695931 (Hartree) NormRD= 0.0000000090718 SCF= 21 Eeigen=-506.3928657198350 (Hartree) NormRD= 0.0000000059976 SCF= 22 Eeigen=-506.3905368143685 (Hartree) NormRD= 0.0000000040346 SCF= 23 Eeigen=-506.3924359788512 (Hartree) NormRD= 0.0000000027125 SCF= 24 Eeigen=-506.3908792311661 (Hartree) NormRD= 0.0000000017659 SCF= 25 Eeigen=-506.3921072191193 (Hartree) NormRD= 0.0000000011394 SCF= 26 Eeigen=-506.3911014049029 (Hartree) NormRD= 0.0000000007608 SCF= 27 Eeigen=-506.3919255355969 (Hartree) NormRD= 0.0000000005101 SCF= 28 Eeigen=-506.3914120535170 (Hartree) NormRD= 0.0000000000752 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -177.4894593619990 n= 2 l= 0 -19.5358884592773 n= 2 l= 1 -16.3576506313306 n= 3 l= 0 -2.3083025239098 n= 3 l= 1 -1.4801444766480 n= 3 l= 2 -0.2106743256684 n= 4 l= 0 -0.1955951281747 n= 4 l= 1 -0.0803969357620 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -506.3914120535170 Ekin = 844.3089491680414 EHart = 354.7121859891462 Exc = -39.8071420007378 Eec = -2007.4532319099653 Etot = Ekin + EHart + Exc + Eec Etot = -848.2392387535155 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 544.6321144516 L=0, dif of log deris for semi local = 8.0233057492 L=1, dif of log deris for all electrons = 1.7020947338 L=1, dif of log deris for semi local = 453.6840625707 L=2, dif of log deris for all electrons = 1.2907039087 L=2, dif of log deris for semi local = 0.8475190638