*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti5.0 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 1.946 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 5.00000 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=-512.2173166038938 (Hartree) NormRD= 1.3633470861291 SCF= 2 Eeigen=-511.6189658497826 (Hartree) NormRD= 1.2458060304004 SCF= 3 Eeigen=-511.4855724037833 (Hartree) NormRD= 1.2143668048965 SCF= 4 Eeigen=-508.9714762879724 (Hartree) NormRD= 0.2976794990267 SCF= 5 Eeigen=-506.4471265633627 (Hartree) NormRD= 0.1458810709639 SCF= 6 Eeigen=-504.7956250999113 (Hartree) NormRD= 0.0132480690621 SCF= 7 Eeigen=-504.7591136618740 (Hartree) NormRD= 0.0017535740965 SCF= 8 Eeigen=-504.6191152105995 (Hartree) NormRD= 0.0002195120281 SCF= 9 Eeigen=-504.6074232710898 (Hartree) NormRD= 0.0000320294175 SCF= 10 Eeigen=-504.5940355153447 (Hartree) NormRD= 0.0000046122818 SCF= 11 Eeigen=-504.5918951939311 (Hartree) NormRD= 0.0000006989810 SCF= 12 Eeigen=-504.5904509227114 (Hartree) NormRD= 0.0000001057428 SCF= 13 Eeigen=-504.5902073158524 (Hartree) NormRD= 0.0000000163210 SCF= 14 Eeigen=-504.5899105537007 (Hartree) NormRD= 0.0000000024682 SCF= 15 Eeigen=-504.5898966329647 (Hartree) NormRD= 0.0000000003853 SCF= 16 Eeigen=-504.5898659677342 (Hartree) NormRD= 0.0000000000592 SCF= 17 Eeigen=-504.5898642007360 (Hartree) NormRD= 0.0000000000348 SCF= 18 Eeigen=-504.5898641053799 (Hartree) NormRD= 0.0000000000339 SCF= 19 Eeigen=-504.5898640984809 (Hartree) NormRD= 0.0000000000338 SCF= 20 Eeigen=-504.5898640915833 (Hartree) NormRD= 0.0000000000337 SCF= 21 Eeigen=-504.5898640846970 (Hartree) NormRD= 0.0000000000337 SCF= 22 Eeigen=-504.5898640778134 (Hartree) NormRD= 0.0000000000336 SCF= 23 Eeigen=-504.5898640709365 (Hartree) NormRD= 0.0000000000335 SCF= 24 Eeigen=-504.5898640640650 (Hartree) NormRD= 0.0000000000335 SCF= 25 Eeigen=-504.5898640571904 (Hartree) NormRD= 0.0000000000334 SCF= 26 Eeigen=-504.5898640503273 (Hartree) NormRD= 0.0000000000333 SCF= 27 Eeigen=-504.5898640434442 (Hartree) NormRD= 0.0000000000333 SCF= 28 Eeigen=-504.5898640366165 (Hartree) NormRD= 0.0000000000332 SCF= 29 Eeigen=-504.5898640297644 (Hartree) NormRD= 0.0000000000331 SCF= 30 Eeigen=-504.5898640229145 (Hartree) NormRD= 0.0000000000331 SCF= 31 Eeigen=-504.5898640160759 (Hartree) NormRD= 0.0000000000330 SCF= 32 Eeigen=-504.5898640092364 (Hartree) NormRD= 0.0000000000329 SCF= 33 Eeigen=-504.5898640024116 (Hartree) NormRD= 0.0000000000329 SCF= 34 Eeigen=-504.5898639955823 (Hartree) NormRD= 0.0000000000328 SCF= 35 Eeigen=-504.5898639887586 (Hartree) NormRD= 0.0000000000327 SCF= 36 Eeigen=-504.5898639819432 (Hartree) NormRD= 0.0000000000327 SCF= 37 Eeigen=-504.5898639751327 (Hartree) NormRD= 0.0000000000326 SCF= 38 Eeigen=-504.5898639683215 (Hartree) NormRD= 0.0000000000325 SCF= 39 Eeigen=-504.5898639615158 (Hartree) NormRD= 0.0000000000325 SCF= 40 Eeigen=-504.5898639546892 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -178.2322716521807 n= 2 l= 0 -19.5246416170010 n= 2 l= 1 -16.1713168295689 n= 3 l= 0 -2.1407497482541 n= 3 l= 1 -1.2863832747210 n= 3 l= 2 -0.0256838184445 n= 4 l= 0 0.0015151714052 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -504.5898639546892 Ekin = 857.8541830274783 EHart = 360.2240573392100 Exc = -40.2241950834936 Eec = -2029.6724504466720 Etot = Ekin + EHart + Exc + Eec Etot = -851.8184051634773 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.13964530645995 l mu 0 1 -0.00795734345674 l mu 0 2 0.95494701538989 l mu 0 3 2.43163741559257 l mu 0 4 4.32766133895972 l mu 1 0 -1.28370328810944 l mu 1 1 0.19669194190058 l mu 1 2 1.22386155875441 l mu 1 3 2.78629373452849 l mu 1 4 4.82564642291457 l mu 2 0 -0.02307373071139 l mu 2 1 0.58107582857609 l mu 2 2 1.69685879196134 l mu 2 3 3.33939275691023 l mu 2 4 5.50248843717704 l mu 3 0 0.74351873195537 l mu 3 1 1.76650548247397 l mu 3 2 3.16738704065265 l mu 3 3 4.99908437913564 l mu 3 4 7.28315318039596 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5