*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti6.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO 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 2.140 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 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 ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 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 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-508.4161163350123 (Hartree) NormRD= 0.0165589438575 SCF= 2 Eeigen=-507.8316580532730 (Hartree) NormRD= 0.0110141363350 SCF= 3 Eeigen=-507.8119344136872 (Hartree) NormRD= 0.0108833053251 SCF= 4 Eeigen=-506.1653198826680 (Hartree) NormRD= 0.0031772898323 SCF= 5 Eeigen=-504.9982843058252 (Hartree) NormRD= 0.0012973118703 SCF= 6 Eeigen=-504.4093457007361 (Hartree) NormRD= 0.0002445704025 SCF= 7 Eeigen=-504.4599662953624 (Hartree) NormRD= 0.0000207773168 SCF= 8 Eeigen=-504.3188402731323 (Hartree) NormRD= 0.0000097952640 SCF= 9 Eeigen=-504.4036853527763 (Hartree) NormRD= 0.0000064113384 SCF= 10 Eeigen=-504.3325265324226 (Hartree) NormRD= 0.0000040285356 SCF= 11 Eeigen=-504.3885720622260 (Hartree) NormRD= 0.0000026012366 SCF= 12 Eeigen=-504.3436137908517 (Hartree) NormRD= 0.0000016633215 SCF= 13 Eeigen=-504.3794594199773 (Hartree) NormRD= 0.0000010571334 SCF= 14 Eeigen=-504.3508624463449 (Hartree) NormRD= 0.0000006727606 SCF= 15 Eeigen=-504.3736715913285 (Hartree) NormRD= 0.0000003730406 SCF= 16 Eeigen=-504.3564708654797 (Hartree) NormRD= 0.0000002444083 SCF= 17 Eeigen=-504.3703213683385 (Hartree) NormRD= 0.0000001679269 SCF= 18 Eeigen=-504.3589798430439 (Hartree) NormRD= 0.0000001062735 SCF= 19 Eeigen=-504.3680488214083 (Hartree) NormRD= 0.0000000677163 SCF= 20 Eeigen=-504.3608088604317 (Hartree) NormRD= 0.0000000430997 SCF= 21 Eeigen=-504.3665783985525 (Hartree) NormRD= 0.0000000274814 SCF= 22 Eeigen=-504.3619785954703 (Hartree) NormRD= 0.0000000174551 SCF= 23 Eeigen=-504.3656523622146 (Hartree) NormRD= 0.0000000111133 SCF= 24 Eeigen=-504.3627186469261 (Hartree) NormRD= 0.0000000070808 SCF= 25 Eeigen=-504.3650583169344 (Hartree) NormRD= 0.0000000045128 SCF= 26 Eeigen=-504.3631878616964 (Hartree) NormRD= 0.0000000028773 SCF= 27 Eeigen=-504.3646792975574 (Hartree) NormRD= 0.0000000030190 SCF= 28 Eeigen=-504.3639579833812 (Hartree) NormRD= 0.0000000000687 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -177.3726345577753 n= 2 l= 0 -19.4357984780172 n= 2 l= 1 -16.2582980536609 n= 3 l= 0 -2.2104706267611 n= 3 l= 1 -1.3823018504803 n= 3 l= 2 -0.1209671211081 n= 4 l= 0 -0.1203084956054 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -504.3639579833812 Ekin = 844.6649294572439 EHart = 356.7341404813710 Exc = -39.8942502054911 Eec = -2009.7121734711425 Etot = Ekin + EHart + Exc + Eec Etot = -848.2073537380187 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.11937013782532 l mu 0 1 0.40277802223102 l mu 0 2 1.17242341761958 l mu 0 3 2.08233143718602 l mu 0 4 3.16127896409231 l mu 1 0 -1.37654921564672 l mu 1 1 0.02379228862661 l mu 1 2 0.56273093849346 l mu 1 3 1.42135217415702 l mu 1 4 2.57210480671882 l mu 2 0 -0.11708441433973 l mu 2 1 0.27404052662152 l mu 2 2 0.89083698106939 l mu 2 3 1.80545418302927 l mu 2 4 3.02002504266474 l mu 3 0 0.42406732694417 l mu 3 1 1.07093029878115 l mu 3 2 1.99201670339317 l mu 3 3 3.17001984252129 l mu 3 4 4.57675657530352 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5