*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti6.5 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 2.140 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 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=-512.2300113243269 (Hartree) NormRD= 1.3158375449898 SCF= 2 Eeigen=-511.6325997172282 (Hartree) NormRD= 1.2016435937372 SCF= 3 Eeigen=-511.5329494687734 (Hartree) NormRD= 1.1718598688800 SCF= 4 Eeigen=-509.4848346004443 (Hartree) NormRD= 0.2739854877642 SCF= 5 Eeigen=-507.9488555440432 (Hartree) NormRD= 0.1019159810964 SCF= 6 Eeigen=-507.0123149594851 (Hartree) NormRD= 0.0105564024495 SCF= 7 Eeigen=-506.9816445277921 (Hartree) NormRD= 0.0013978657797 SCF= 8 Eeigen=-506.8885245986351 (Hartree) NormRD= 0.0001831172308 SCF= 9 Eeigen=-506.8904228356890 (Hartree) NormRD= 0.0000271149151 SCF= 10 Eeigen=-506.8803782549708 (Hartree) NormRD= 0.0000039212669 SCF= 11 Eeigen=-506.8810066254680 (Hartree) NormRD= 0.0000006008672 SCF= 12 Eeigen=-506.8798689560211 (Hartree) NormRD= 0.0000000902475 SCF= 13 Eeigen=-506.8799740297616 (Hartree) NormRD= 0.0000000139820 SCF= 14 Eeigen=-506.8798415566326 (Hartree) NormRD= 0.0000000021319 SCF= 15 Eeigen=-506.8798597244952 (Hartree) NormRD= 0.0000000003319 SCF= 16 Eeigen=-506.8798443396955 (Hartree) NormRD= 0.0000000000511 SCF= 17 Eeigen=-506.8798451957924 (Hartree) NormRD= 0.0000000000326 SCF= 18 Eeigen=-506.8798452149476 (Hartree) NormRD= 0.0000000000319 SCF= 19 Eeigen=-506.8798452167675 (Hartree) NormRD= 0.0000000000319 SCF= 20 Eeigen=-506.8798452185805 (Hartree) NormRD= 0.0000000000318 SCF= 21 Eeigen=-506.8798452203885 (Hartree) NormRD= 0.0000000000318 SCF= 22 Eeigen=-506.8798452221984 (Hartree) NormRD= 0.0000000000317 SCF= 23 Eeigen=-506.8798452239955 (Hartree) NormRD= 0.0000000000316 SCF= 24 Eeigen=-506.8798452257861 (Hartree) NormRD= 0.0000000000316 SCF= 25 Eeigen=-506.8798452275731 (Hartree) NormRD= 0.0000000000315 SCF= 26 Eeigen=-506.8798452293537 (Hartree) NormRD= 0.0000000000314 SCF= 27 Eeigen=-506.8798452311239 (Hartree) NormRD= 0.0000000000314 SCF= 28 Eeigen=-506.8798452328974 (Hartree) NormRD= 0.0000000000313 SCF= 29 Eeigen=-506.8798452346571 (Hartree) NormRD= 0.0000000000312 SCF= 30 Eeigen=-506.8798452364147 (Hartree) NormRD= 0.0000000000312 SCF= 31 Eeigen=-506.8798452381652 (Hartree) NormRD= 0.0000000000311 SCF= 32 Eeigen=-506.8798452399084 (Hartree) NormRD= 0.0000000000311 SCF= 33 Eeigen=-506.8798452416467 (Hartree) NormRD= 0.0000000000310 SCF= 34 Eeigen=-506.8798452433801 (Hartree) NormRD= 0.0000000000309 SCF= 35 Eeigen=-506.8798452451112 (Hartree) NormRD= 0.0000000000309 SCF= 36 Eeigen=-506.8798452468307 (Hartree) NormRD= 0.0000000000308 SCF= 37 Eeigen=-506.8798452485750 (Hartree) NormRD= 0.0000000000307 SCF= 38 Eeigen=-506.8798452502567 (Hartree) NormRD= 0.0000000000307 SCF= 39 Eeigen=-506.8798452519654 (Hartree) NormRD= 0.0000000000306 SCF= 40 Eeigen=-506.8798452536669 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -178.3447487023644 n= 2 l= 0 -19.6324274148112 n= 2 l= 1 -16.2791917122128 n= 3 l= 0 -2.2386720140889 n= 3 l= 1 -1.3824365424949 n= 3 l= 2 -0.1167152500706 n= 4 l= 0 -0.1224744813753 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -506.8798452536669 Ekin = 857.1739203190542 EHart = 358.0855652264050 Exc = -40.1122907541340 Eec = -2027.1500097702556 Etot = Ekin + EHart + Exc + Eec Etot = -852.0028149789304 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.23753003121004 l mu 0 1 -0.12898864105493 l mu 0 2 0.39090719829730 l mu 0 3 1.20584574465133 l mu 0 4 2.30439636592721 l mu 1 0 -1.37968512893202 l mu 1 1 0.02382369800010 l mu 1 2 0.56180403267549 l mu 1 3 1.41942094383944 l mu 1 4 2.56957666173391 l mu 2 0 -0.11427172087687 l mu 2 1 0.27368532823691 l mu 2 2 0.88516579119214 l mu 2 3 1.78829612050772 l mu 2 4 2.98572467840529 l mu 3 0 0.41837762500397 l mu 3 1 1.02400354364870 l mu 3 2 1.84974262828004 l mu 3 3 2.91180324909536 l mu 3 4 4.22475750514334 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5