*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti4.5 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 1.872 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 4.50000 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=-512.1980915870693 (Hartree) NormRD= 1.4026698282446 SCF= 2 Eeigen=-511.5981853933365 (Hartree) NormRD= 1.2827701780283 SCF= 3 Eeigen=-511.4410631430372 (Hartree) NormRD= 1.2498430710156 SCF= 4 Eeigen=-509.4504328777838 (Hartree) NormRD= 0.4704884339187 SCF= 5 Eeigen=-507.9521502549794 (Hartree) NormRD= 0.3052625900265 SCF= 6 Eeigen=-504.1786964374454 (Hartree) NormRD= 0.0264579048188 SCF= 7 Eeigen=-504.0118449877227 (Hartree) NormRD= 0.0331522741865 SCF= 8 Eeigen=-503.6031511481794 (Hartree) NormRD= 0.0141372184590 SCF= 9 Eeigen=-503.2125997070778 (Hartree) NormRD= 0.0024072469034 SCF= 10 Eeigen=-503.0944516179229 (Hartree) NormRD= 0.0002594365771 SCF= 11 Eeigen=-503.0580031395563 (Hartree) NormRD= 0.0000241311567 SCF= 12 Eeigen=-503.0462397565129 (Hartree) NormRD= 0.0000027273243 SCF= 13 Eeigen=-503.0427184452562 (Hartree) NormRD= 0.0000003537025 SCF= 14 Eeigen=-503.0415821666049 (Hartree) NormRD= 0.0000000463120 SCF= 15 Eeigen=-503.0413395661884 (Hartree) NormRD= 0.0000000072542 SCF= 16 Eeigen=-503.0412169491416 (Hartree) NormRD= 0.0000000024510 SCF= 17 Eeigen=-503.0410551592375 (Hartree) NormRD= 0.0000000003171 SCF= 18 Eeigen=-503.0410367676549 (Hartree) NormRD= 0.0000000000479 SCF= 19 Eeigen=-503.0410326855461 (Hartree) NormRD= 0.0000000000315 SCF= 20 Eeigen=-503.0410325302173 (Hartree) NormRD= 0.0000000000309 SCF= 21 Eeigen=-503.0410325133872 (Hartree) NormRD= 0.0000000000308 SCF= 22 Eeigen=-503.0410324965905 (Hartree) NormRD= 0.0000000000308 SCF= 23 Eeigen=-503.0410324797842 (Hartree) NormRD= 0.0000000000307 SCF= 24 Eeigen=-503.0410324630216 (Hartree) NormRD= 0.0000000000306 SCF= 25 Eeigen=-503.0410324462747 (Hartree) NormRD= 0.0000000000306 SCF= 26 Eeigen=-503.0410324295528 (Hartree) NormRD= 0.0000000000305 SCF= 27 Eeigen=-503.0410324128524 (Hartree) NormRD= 0.0000000000305 SCF= 28 Eeigen=-503.0410323961805 (Hartree) NormRD= 0.0000000000304 SCF= 29 Eeigen=-503.0410323795270 (Hartree) NormRD= 0.0000000000303 SCF= 30 Eeigen=-503.0410323628930 (Hartree) NormRD= 0.0000000000303 SCF= 31 Eeigen=-503.0410323462865 (Hartree) NormRD= 0.0000000000302 SCF= 32 Eeigen=-503.0410323297004 (Hartree) NormRD= 0.0000000000302 SCF= 33 Eeigen=-503.0410323131312 (Hartree) NormRD= 0.0000000000301 SCF= 34 Eeigen=-503.0410322965926 (Hartree) NormRD= 0.0000000000300 SCF= 35 Eeigen=-503.0410322800683 (Hartree) NormRD= 0.0000000000300 SCF= 36 Eeigen=-503.0410322635749 (Hartree) NormRD= 0.0000000000299 SCF= 37 Eeigen=-503.0410322470993 (Hartree) NormRD= 0.0000000000299 SCF= 38 Eeigen=-503.0410322306410 (Hartree) NormRD= 0.0000000000298 SCF= 39 Eeigen=-503.0410322142138 (Hartree) NormRD= 0.0000000000297 SCF= 40 Eeigen=-503.0410321978027 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -178.1570146155565 n= 2 l= 0 -19.4518465718599 n= 2 l= 1 -16.0984102576011 n= 3 l= 0 -2.0778457507988 n= 3 l= 1 -1.2251573679453 n= 3 l= 2 0.0352221267365 n= 4 l= 0 0.1016715892167 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -503.0410321978027 Ekin = 858.4111845801577 EHart = 361.6305348125882 Exc = -40.3030432251261 Eec = -2031.3918802727446 Etot = Ekin + EHart + Exc + Eec Etot = -851.6532041051248 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.07680690986846 l mu 0 1 0.08949532419337 l mu 0 2 1.33631664036660 l mu 0 3 3.19126419933234 l mu 0 4 5.52945722188921 l mu 1 0 -1.22251896322053 l mu 1 1 0.32750001663449 l mu 1 2 1.66078067664935 l mu 1 3 3.64239952517578 l mu 1 4 6.20062131495347 l mu 2 0 0.03801257824478 l mu 2 1 0.78412855526076 l mu 2 2 2.21167459821169 l mu 2 3 4.31103169962091 l mu 2 4 7.04903430971025 l mu 3 0 0.93749553654992 l mu 3 1 2.20000885211196 l mu 3 2 3.94211292344177 l mu 3 3 6.23483711065089 l mu 3 4 9.10342225804722 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5