*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< 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 7000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 3 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 3.85000 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=-512.3412532735399 (Hartree) NormRD= 1.3113799059028 SCF= 2 Eeigen=-502.8070248528624 (Hartree) NormRD= 0.2519906528845 SCF= 3 Eeigen=-502.7952744441200 (Hartree) NormRD= 0.2512582523454 SCF= 4 Eeigen=-498.7700651201540 (Hartree) NormRD= 0.0715056119511 SCF= 5 Eeigen=-497.6199468049952 (Hartree) NormRD= 0.0117617889369 SCF= 6 Eeigen=-497.5592519010835 (Hartree) NormRD= 0.0018511721424 SCF= 7 Eeigen=-497.4320704377407 (Hartree) NormRD= 0.0002897284287 SCF= 8 Eeigen=-497.4151540725986 (Hartree) NormRD= 0.0000459080103 SCF= 9 Eeigen=-497.4002842576965 (Hartree) NormRD= 0.0000071748933 SCF= 10 Eeigen=-497.3973568180408 (Hartree) NormRD= 0.0000011362343 SCF= 11 Eeigen=-497.3955714940444 (Hartree) NormRD= 0.0000001785112 SCF= 12 Eeigen=-497.3951469635056 (Hartree) NormRD= 0.0000000282927 SCF= 13 Eeigen=-497.3949336881083 (Hartree) NormRD= 0.0000000044689 SCF= 14 Eeigen=-497.3948702967726 (Hartree) NormRD= 0.0000000007052 SCF= 15 Eeigen=-497.3948799739381 (Hartree) NormRD= 0.0000000001169 SCF= 16 Eeigen=-497.3948422336252 (Hartree) NormRD= 0.0000000000372 SCF= 17 Eeigen=-497.3948417476872 (Hartree) NormRD= 0.0000000000336 SCF= 18 Eeigen=-497.3948417211291 (Hartree) NormRD= 0.0000000000335 SCF= 19 Eeigen=-497.3948417072809 (Hartree) NormRD= 0.0000000000334 SCF= 20 Eeigen=-497.3948416928267 (Hartree) NormRD= 0.0000000000334 SCF= 21 Eeigen=-497.3948416790776 (Hartree) NormRD= 0.0000000000333 SCF= 22 Eeigen=-497.3948416653045 (Hartree) NormRD= 0.0000000000332 SCF= 23 Eeigen=-497.3948416507832 (Hartree) NormRD= 0.0000000000332 SCF= 24 Eeigen=-497.3948416358952 (Hartree) NormRD= 0.0000000000331 SCF= 25 Eeigen=-497.3948416214595 (Hartree) NormRD= 0.0000000000330 SCF= 26 Eeigen=-497.3948416075114 (Hartree) NormRD= 0.0000000000330 SCF= 27 Eeigen=-497.3948415934561 (Hartree) NormRD= 0.0000000000329 SCF= 28 Eeigen=-497.3948415786924 (Hartree) NormRD= 0.0000000000328 SCF= 29 Eeigen=-497.3948415637856 (Hartree) NormRD= 0.0000000000328 SCF= 30 Eeigen=-497.3948415498060 (Hartree) NormRD= 0.0000000000327 SCF= 31 Eeigen=-497.3948415339549 (Hartree) NormRD= 0.0000000000326 SCF= 32 Eeigen=-497.3948415190301 (Hartree) NormRD= 0.0000000000326 SCF= 33 Eeigen=-497.3948415047185 (Hartree) NormRD= 0.0000000000325 SCF= 34 Eeigen=-497.3948414898421 (Hartree) NormRD= 0.0000000000325 SCF= 35 Eeigen=-497.3948414747872 (Hartree) NormRD= 0.0000000000324 SCF= 36 Eeigen=-497.3948414603775 (Hartree) NormRD= 0.0000000000323 SCF= 37 Eeigen=-497.3948414454229 (Hartree) NormRD= 0.0000000000323 SCF= 38 Eeigen=-497.3948414302492 (Hartree) NormRD= 0.0000000000322 SCF= 39 Eeigen=-497.3948414142272 (Hartree) NormRD= 0.0000000000321 SCF= 40 Eeigen=-497.3948413985675 (Hartree) NormRD= 0.0000000000321 SCF= 41 Eeigen=-497.3948413828479 (Hartree) NormRD= 0.0000000000320 SCF= 42 Eeigen=-497.3948413672708 (Hartree) NormRD= 0.0000000000319 SCF= 43 Eeigen=-497.3948413528362 (Hartree) NormRD= 0.0000000000319 SCF= 44 Eeigen=-497.3948413372049 (Hartree) NormRD= 0.0000000000318 SCF= 45 Eeigen=-497.3948413222826 (Hartree) NormRD= 0.0000000000318 SCF= 46 Eeigen=-497.3948413063241 (Hartree) NormRD= 0.0000000000317 SCF= 47 Eeigen=-497.3948412912879 (Hartree) NormRD= 0.0000000000316 SCF= 48 Eeigen=-497.3948412759516 (Hartree) NormRD= 0.0000000000316 SCF= 49 Eeigen=-497.3948412604168 (Hartree) NormRD= 0.0000000000315 SCF= 50 Eeigen=-497.3948412448096 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -174.0094219067479 n= 2 l= 0 -19.4912113706723 n= 2 l= 1 -16.2927947214158 n= 3 l= 0 -2.1857784996647 n= 3 l= 1 -1.3445685218383 n= 3 l= 2 -0.0787530479093 n= 4 l= 0 -0.0624134754931 n= 4 l= 1 0.1065761558858 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -497.3948412448096 Ekin = 845.3620212803094 EHart = 358.6456586653882 Exc = -35.2052898682102 Eec = -2016.1487857179081 Etot = Ekin + EHart + Exc + Eec Etot = -847.3463956404207 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.18438138688312 l mu 0 1 -0.06969887705995 l mu 0 2 0.69524663648145 l mu 0 3 1.88438213887975 l mu 0 4 3.45134790611110 l mu 1 0 -1.34106093401025 l mu 1 1 0.10992513142135 l mu 1 2 0.91956768414636 l mu 1 3 2.17333037738914 l mu 1 4 3.83683572055727 l mu 2 0 -0.07518409000351 l mu 2 1 0.43887896314674 l mu 2 2 1.34744940849777 l mu 2 3 2.70022924444294 l mu 2 4 4.48733218590337 l mu 3 0 0.59995154511024 l mu 3 1 1.44823442222706 l mu 3 2 2.61097632612820 l mu 3 3 4.13569193922782 l mu 3 4 6.04933869520226 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5