*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti6.0 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 2.079 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 6.00000 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=-512.2277685849291 (Hartree) NormRD= 1.3252203495375 SCF= 2 Eeigen=-511.6304139196912 (Hartree) NormRD= 1.2102765312823 SCF= 3 Eeigen=-511.5235439778485 (Hartree) NormRD= 1.1801723229495 SCF= 4 Eeigen=-509.3084299510721 (Hartree) NormRD= 0.2799630520249 SCF= 5 Eeigen=-507.5389803832718 (Hartree) NormRD= 0.1075862827095 SCF= 6 Eeigen=-506.5428916205197 (Hartree) NormRD= 0.0110071193662 SCF= 7 Eeigen=-506.4836288997147 (Hartree) NormRD= 0.0014382316776 SCF= 8 Eeigen=-506.3881730490989 (Hartree) NormRD= 0.0001875075127 SCF= 9 Eeigen=-506.3843652082016 (Hartree) NormRD= 0.0000274909993 SCF= 10 Eeigen=-506.3745229726489 (Hartree) NormRD= 0.0000039807438 SCF= 11 Eeigen=-506.3741908547113 (Hartree) NormRD= 0.0000006061455 SCF= 12 Eeigen=-506.3731256844448 (Hartree) NormRD= 0.0000000913112 SCF= 13 Eeigen=-506.3730808590373 (Hartree) NormRD= 0.0000000140739 SCF= 14 Eeigen=-506.3729659088589 (Hartree) NormRD= 0.0000000021572 SCF= 15 Eeigen=-506.3729590674919 (Hartree) NormRD= 0.0000000003345 SCF= 16 Eeigen=-506.3729461317702 (Hartree) NormRD= 0.0000000000516 SCF= 17 Eeigen=-506.3729458117118 (Hartree) NormRD= 0.0000000000328 SCF= 18 Eeigen=-506.3729457921558 (Hartree) NormRD= 0.0000000000322 SCF= 19 Eeigen=-506.3729457902763 (Hartree) NormRD= 0.0000000000321 SCF= 20 Eeigen=-506.3729457883890 (Hartree) NormRD= 0.0000000000320 SCF= 21 Eeigen=-506.3729457865055 (Hartree) NormRD= 0.0000000000320 SCF= 22 Eeigen=-506.3729457846218 (Hartree) NormRD= 0.0000000000319 SCF= 23 Eeigen=-506.3729457827448 (Hartree) NormRD= 0.0000000000318 SCF= 24 Eeigen=-506.3729457808587 (Hartree) NormRD= 0.0000000000318 SCF= 25 Eeigen=-506.3729457789806 (Hartree) NormRD= 0.0000000000317 SCF= 26 Eeigen=-506.3729457770950 (Hartree) NormRD= 0.0000000000316 SCF= 27 Eeigen=-506.3729457752144 (Hartree) NormRD= 0.0000000000316 SCF= 28 Eeigen=-506.3729457733334 (Hartree) NormRD= 0.0000000000315 SCF= 29 Eeigen=-506.3729457714554 (Hartree) NormRD= 0.0000000000314 SCF= 30 Eeigen=-506.3729457695728 (Hartree) NormRD= 0.0000000000314 SCF= 31 Eeigen=-506.3729457676952 (Hartree) NormRD= 0.0000000000313 SCF= 32 Eeigen=-506.3729457658382 (Hartree) NormRD= 0.0000000000313 SCF= 33 Eeigen=-506.3729457639363 (Hartree) NormRD= 0.0000000000312 SCF= 34 Eeigen=-506.3729457620574 (Hartree) NormRD= 0.0000000000311 SCF= 35 Eeigen=-506.3729457601773 (Hartree) NormRD= 0.0000000000311 SCF= 36 Eeigen=-506.3729457583207 (Hartree) NormRD= 0.0000000000310 SCF= 37 Eeigen=-506.3729457564211 (Hartree) NormRD= 0.0000000000309 SCF= 38 Eeigen=-506.3729457545436 (Hartree) NormRD= 0.0000000000309 SCF= 39 Eeigen=-506.3729457526682 (Hartree) NormRD= 0.0000000000308 SCF= 40 Eeigen=-506.3729457507931 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -178.3196080856166 n= 2 l= 0 -19.6085855563972 n= 2 l= 1 -16.2553388570681 n= 3 l= 0 -2.2164649735235 n= 3 l= 1 -1.3605465963211 n= 3 l= 2 -0.0963588442615 n= 4 l= 0 -0.0977990554302 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -506.3729457507931 Ekin = 857.3082491009777 EHart = 358.5653226710699 Exc = -40.1364268455881 Eec = -2027.7056471225844 Etot = Ekin + EHart + Exc + Eec Etot = -851.9685021961250 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.21535081306461 l mu 0 1 -0.10486513410357 l mu 0 2 0.51810500888998 l mu 0 3 1.49799877463745 l mu 0 4 2.80070026217353 l mu 1 0 -1.35781091956133 l mu 1 1 0.05996818907155 l mu 1 2 0.71425111254010 l mu 1 3 1.74502031295522 l mu 1 4 3.11626670746603 l mu 2 0 -0.09389042545264 l mu 2 1 0.34434528462614 l mu 2 2 1.07811757270652 l mu 2 3 2.15972289486737 l mu 2 4 3.59300410739852 l mu 3 0 0.49801356509979 l mu 3 1 1.20906327896685 l mu 3 2 2.17760322118959 l mu 3 3 3.42930344954884 l mu 3 4 4.98106081090290 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5