*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti7.5R 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 2.251 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 7.50000 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=-512.3759967288428 (Hartree) NormRD= 1.2986583012042 SCF= 2 Eeigen=-502.8433261406219 (Hartree) NormRD= 0.2581597466567 SCF= 3 Eeigen=-502.8373696770947 (Hartree) NormRD= 0.2574515152160 SCF= 4 Eeigen=-500.6845303708253 (Hartree) NormRD= 0.0672765950124 SCF= 5 Eeigen=-499.4941510912346 (Hartree) NormRD= 0.0241499342744 SCF= 6 Eeigen=-500.8480793600173 (Hartree) NormRD= 0.0114980834848 SCF= 7 Eeigen=-499.4535986357697 (Hartree) NormRD= 0.0019972227674 SCF= 8 Eeigen=-499.5931622817160 (Hartree) NormRD= 0.0003137679970 SCF= 9 Eeigen=-499.4215325574156 (Hartree) NormRD= 0.0000466056805 SCF= 10 Eeigen=-499.4417140645999 (Hartree) NormRD= 0.0000079015407 SCF= 11 Eeigen=-499.4204529057466 (Hartree) NormRD= 0.0000011809358 SCF= 12 Eeigen=-499.4234257301348 (Hartree) NormRD= 0.0000001992694 SCF= 13 Eeigen=-499.4207731679592 (Hartree) NormRD= 0.0000000307669 SCF= 14 Eeigen=-499.4212294301095 (Hartree) NormRD= 0.0000000051155 SCF= 15 Eeigen=-499.4209144191569 (Hartree) NormRD= 0.0000000008064 SCF= 16 Eeigen=-499.4209490828045 (Hartree) NormRD= 0.0000000001316 SCF= 17 Eeigen=-499.4209257892826 (Hartree) NormRD= 0.0000000000352 SCF= 18 Eeigen=-499.4209256862506 (Hartree) NormRD= 0.0000000000309 SCF= 19 Eeigen=-499.4209256820689 (Hartree) NormRD= 0.0000000000308 SCF= 20 Eeigen=-499.4209256804488 (Hartree) NormRD= 0.0000000000307 SCF= 21 Eeigen=-499.4209256779325 (Hartree) NormRD= 0.0000000000307 SCF= 22 Eeigen=-499.4209256766582 (Hartree) NormRD= 0.0000000000306 SCF= 23 Eeigen=-499.4209256748179 (Hartree) NormRD= 0.0000000000305 SCF= 24 Eeigen=-499.4209256730397 (Hartree) NormRD= 0.0000000000305 SCF= 25 Eeigen=-499.4209256712689 (Hartree) NormRD= 0.0000000000304 SCF= 26 Eeigen=-499.4209256699671 (Hartree) NormRD= 0.0000000000303 SCF= 27 Eeigen=-499.4209256688058 (Hartree) NormRD= 0.0000000000303 SCF= 28 Eeigen=-499.4209256667824 (Hartree) NormRD= 0.0000000000302 SCF= 29 Eeigen=-499.4209256643855 (Hartree) NormRD= 0.0000000000302 SCF= 30 Eeigen=-499.4209256628436 (Hartree) NormRD= 0.0000000000301 SCF= 31 Eeigen=-499.4209256606126 (Hartree) NormRD= 0.0000000000300 SCF= 32 Eeigen=-499.4209256589395 (Hartree) NormRD= 0.0000000000300 SCF= 33 Eeigen=-499.4209256577262 (Hartree) NormRD= 0.0000000000299 SCF= 34 Eeigen=-499.4209256563697 (Hartree) NormRD= 0.0000000000299 SCF= 35 Eeigen=-499.4209256548840 (Hartree) NormRD= 0.0000000000298 SCF= 36 Eeigen=-499.4209256523022 (Hartree) NormRD= 0.0000000000298 SCF= 37 Eeigen=-499.4209256505497 (Hartree) NormRD= 0.0000000000297 SCF= 38 Eeigen=-499.4209256489152 (Hartree) NormRD= 0.0000000000296 SCF= 39 Eeigen=-499.4209256468783 (Hartree) NormRD= 0.0000000000296 SCF= 40 Eeigen=-499.4209256449074 (Hartree) NormRD= 0.0000000000295 SCF= 41 Eeigen=-499.4209256436607 (Hartree) NormRD= 0.0000000000295 SCF= 42 Eeigen=-499.4209256408577 (Hartree) NormRD= 0.0000000000294 SCF= 43 Eeigen=-499.4209256394874 (Hartree) NormRD= 0.0000000000293 SCF= 44 Eeigen=-499.4209256375438 (Hartree) NormRD= 0.0000000000293 SCF= 45 Eeigen=-499.4209256358525 (Hartree) NormRD= 0.0000000000292 SCF= 46 Eeigen=-499.4209256338926 (Hartree) NormRD= 0.0000000000292 SCF= 47 Eeigen=-499.4209256333023 (Hartree) NormRD= 0.0000000000291 SCF= 48 Eeigen=-499.4209256318148 (Hartree) NormRD= 0.0000000000291 SCF= 49 Eeigen=-499.4209256301567 (Hartree) NormRD= 0.0000000000290 SCF= 50 Eeigen=-499.4209256269669 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -174.1106393555286 n= 2 l= 0 -19.5858210038436 n= 2 l= 1 -16.3875170853437 n= 3 l= 0 -2.2733693743309 n= 3 l= 1 -1.4311060227303 n= 3 l= 2 -0.1595116670577 n= 4 l= 0 -0.1575512586788 n= 4 l= 1 -0.0283545779663 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -499.4209256269669 Ekin = 845.0555198224029 EHart = 356.7486871540008 Exc = -35.1165410325327 Eec = -2013.9621734368477 Etot = Ekin + EHart + Exc + Eec Etot = -847.2745074929768 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.27189466220332 l mu 0 1 -0.16303547931697 l mu 0 2 0.22000201750149 l mu 0 3 0.80173773955967 l mu 0 4 1.60928492099471 l mu 1 0 -1.42752449395257 l mu 1 1 -0.02653415333910 l mu 1 2 0.35053934707406 l mu 1 3 0.96730265439265 l mu 1 4 1.80802378087829 l mu 2 0 -0.15599290342951 l mu 2 1 0.17250794149345 l mu 2 2 0.61243886749827 l mu 2 3 1.28159301353134 l mu 2 4 2.17048607232437 l mu 3 0 0.29864011412395 l mu 3 1 0.74903130622163 l mu 3 2 1.37714219104699 l mu 3 3 2.17897406173590 l mu 3 4 3.16712008174100 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5