*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 22 max.ocupied.N 4 total.electron 22.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 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 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 0.01000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-512.2246228887834 (Hartree) NormRD= 1.3398527963649 SCF= 2 Eeigen=-511.6269840771405 (Hartree) NormRD= 1.2238545078201 SCF= 3 Eeigen=-511.5093820934966 (Hartree) NormRD= 1.1932584680083 SCF= 4 Eeigen=-509.0519585018851 (Hartree) NormRD= 0.2894217271890 SCF= 5 Eeigen=-506.9566255954949 (Hartree) NormRD= 0.1162430860004 SCF= 6 Eeigen=-505.8654514542991 (Hartree) NormRD= 0.0116758941597 SCF= 7 Eeigen=-505.7693924897955 (Hartree) NormRD= 0.0015005358773 SCF= 8 Eeigen=-505.6681997284864 (Hartree) NormRD= 0.0001940480449 SCF= 9 Eeigen=-505.6573871319990 (Hartree) NormRD= 0.0000281003699 SCF= 10 Eeigen=-505.6471908600817 (Hartree) NormRD= 0.0000040688775 SCF= 11 Eeigen=-505.6457702107011 (Hartree) NormRD= 0.0000006154183 SCF= 12 Eeigen=-505.6446664661352 (Hartree) NormRD= 0.0000000928978 SCF= 13 Eeigen=-505.6444669089292 (Hartree) NormRD= 0.0000000142731 SCF= 14 Eeigen=-505.6443430812023 (Hartree) NormRD= 0.0000000021906 SCF= 15 Eeigen=-505.6443150311160 (Hartree) NormRD= 0.0000000003390 SCF= 16 Eeigen=-505.6443002145120 (Hartree) NormRD= 0.0000000000524 SCF= 17 Eeigen=-505.6442989044952 (Hartree) NormRD= 0.0000000000331 SCF= 18 Eeigen=-505.6442988480957 (Hartree) NormRD= 0.0000000000324 SCF= 19 Eeigen=-505.6442988428592 (Hartree) NormRD= 0.0000000000323 SCF= 20 Eeigen=-505.6442988376264 (Hartree) NormRD= 0.0000000000323 SCF= 21 Eeigen=-505.6442988323980 (Hartree) NormRD= 0.0000000000322 SCF= 22 Eeigen=-505.6442988271756 (Hartree) NormRD= 0.0000000000321 SCF= 23 Eeigen=-505.6442988219615 (Hartree) NormRD= 0.0000000000321 SCF= 24 Eeigen=-505.6442988167506 (Hartree) NormRD= 0.0000000000320 SCF= 25 Eeigen=-505.6442988115403 (Hartree) NormRD= 0.0000000000319 SCF= 26 Eeigen=-505.6442988063408 (Hartree) NormRD= 0.0000000000319 SCF= 27 Eeigen=-505.6442988011451 (Hartree) NormRD= 0.0000000000318 SCF= 28 Eeigen=-505.6442987959524 (Hartree) NormRD= 0.0000000000317 SCF= 29 Eeigen=-505.6442987907632 (Hartree) NormRD= 0.0000000000317 SCF= 30 Eeigen=-505.6442987855742 (Hartree) NormRD= 0.0000000000316 SCF= 31 Eeigen=-505.6442987804012 (Hartree) NormRD= 0.0000000000316 SCF= 32 Eeigen=-505.6442987752266 (Hartree) NormRD= 0.0000000000315 SCF= 33 Eeigen=-505.6442987700635 (Hartree) NormRD= 0.0000000000314 SCF= 34 Eeigen=-505.6442987648946 (Hartree) NormRD= 0.0000000000314 SCF= 35 Eeigen=-505.6442987597406 (Hartree) NormRD= 0.0000000000313 SCF= 36 Eeigen=-505.6442987545879 (Hartree) NormRD= 0.0000000000312 SCF= 37 Eeigen=-505.6442987494400 (Hartree) NormRD= 0.0000000000312 SCF= 38 Eeigen=-505.6442987442953 (Hartree) NormRD= 0.0000000000311 SCF= 39 Eeigen=-505.6442987391523 (Hartree) NormRD= 0.0000000000310 SCF= 40 Eeigen=-505.6442987340231 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -178.2837605123513 n= 2 l= 0 -19.5742798095823 n= 2 l= 1 -16.2210058038702 n= 3 l= 0 -2.1850849974358 n= 3 l= 1 -1.3297314010402 n= 3 l= 2 -0.0673565686135 n= 4 l= 0 -0.0594558642975 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -505.6442987340231 Ekin = 857.5185744635319 EHart = 359.2485408242441 Exc = -40.1718255664476 Eec = -2028.5079168181119 Etot = Ekin + EHart + Exc + Eec Etot = -851.9126270967835 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.18396459754596 l mu 0 1 -0.06741785500553 l mu 0 2 0.69713942891777 l mu 0 3 1.89126321861972 l mu 0 4 3.45316714543136 l mu 1 0 -1.32701949187820 l mu 1 1 0.11398488097962 l mu 1 2 0.92499771643037 l mu 1 3 2.18286514190768 l mu 1 4 3.84124215910752 l mu 2 0 -0.06484049449406 l mu 2 1 0.44220963868475 l mu 2 2 1.33767058140543 l mu 2 3 2.65631514878398 l mu 2 4 4.40063368066724 l mu 3 0 0.60276590953295 l mu 3 1 1.44875180164346 l mu 3 2 2.60250035005625 l mu 3 3 4.10187440954470 l mu 3 4 5.96593484152689 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5