*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti6.5R 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 2.140 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 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=-512.3618387534281 (Hartree) NormRD= 1.2967938462630 SCF= 2 Eeigen=-502.8286596578538 (Hartree) NormRD= 0.2501791317720 SCF= 3 Eeigen=-502.8204688761124 (Hartree) NormRD= 0.2494931480648 SCF= 4 Eeigen=-499.8637728468487 (Hartree) NormRD= 0.0671379986764 SCF= 5 Eeigen=-499.6321966318222 (Hartree) NormRD= 0.0107246534769 SCF= 6 Eeigen=-499.6592969138907 (Hartree) NormRD= 0.0098634462412 SCF= 7 Eeigen=-498.8543805252673 (Hartree) NormRD= 0.0016226812366 SCF= 8 Eeigen=-498.8438923542332 (Hartree) NormRD= 0.0077595566686 SCF= 9 Eeigen=-498.9629439687081 (Hartree) NormRD= 0.0061706075607 SCF= 10 Eeigen=-499.4444042749478 (Hartree) NormRD= 0.0014053757815 SCF= 11 Eeigen=-499.5492477824189 (Hartree) NormRD= 0.0002052412209 SCF= 12 Eeigen=-499.6070247600343 (Hartree) NormRD= 0.0000304892909 SCF= 13 Eeigen=-499.6194864528745 (Hartree) NormRD= 0.0000046439245 SCF= 14 Eeigen=-499.6258113677799 (Hartree) NormRD= 0.0000006999861 SCF= 15 Eeigen=-499.6271587415852 (Hartree) NormRD= 0.0000001107687 SCF= 16 Eeigen=-499.6280617662230 (Hartree) NormRD= 0.0000000182737 SCF= 17 Eeigen=-499.6279626338977 (Hartree) NormRD= 0.0000000027223 SCF= 18 Eeigen=-499.6280454095957 (Hartree) NormRD= 0.0000000004114 SCF= 19 Eeigen=-499.6280281631705 (Hartree) NormRD= 0.0000000000648 SCF= 20 Eeigen=-499.6280322215816 (Hartree) NormRD= 0.0000000000364 SCF= 21 Eeigen=-499.6280323489423 (Hartree) NormRD= 0.0000000000352 SCF= 22 Eeigen=-499.6280323566801 (Hartree) NormRD= 0.0000000000351 SCF= 23 Eeigen=-499.6280323652893 (Hartree) NormRD= 0.0000000000350 SCF= 24 Eeigen=-499.6280323728960 (Hartree) NormRD= 0.0000000000350 SCF= 25 Eeigen=-499.6280323796063 (Hartree) NormRD= 0.0000000000349 SCF= 26 Eeigen=-499.6280323871749 (Hartree) NormRD= 0.0000000000348 SCF= 27 Eeigen=-499.6280323950924 (Hartree) NormRD= 0.0000000000348 SCF= 28 Eeigen=-499.6280324034551 (Hartree) NormRD= 0.0000000000347 SCF= 29 Eeigen=-499.6280324113429 (Hartree) NormRD= 0.0000000000346 SCF= 30 Eeigen=-499.6280324187188 (Hartree) NormRD= 0.0000000000346 SCF= 31 Eeigen=-499.6280324257608 (Hartree) NormRD= 0.0000000000345 SCF= 32 Eeigen=-499.6280324330195 (Hartree) NormRD= 0.0000000000344 SCF= 33 Eeigen=-499.6280324422357 (Hartree) NormRD= 0.0000000000343 SCF= 34 Eeigen=-499.6280324488926 (Hartree) NormRD= 0.0000000000343 SCF= 35 Eeigen=-499.6280324565819 (Hartree) NormRD= 0.0000000000342 SCF= 36 Eeigen=-499.6280324640675 (Hartree) NormRD= 0.0000000000341 SCF= 37 Eeigen=-499.6280324709838 (Hartree) NormRD= 0.0000000000341 SCF= 38 Eeigen=-499.6280324789981 (Hartree) NormRD= 0.0000000000340 SCF= 39 Eeigen=-499.6280324860976 (Hartree) NormRD= 0.0000000000339 SCF= 40 Eeigen=-499.6280324946024 (Hartree) NormRD= 0.0000000000339 SCF= 41 Eeigen=-499.6280325012494 (Hartree) NormRD= 0.0000000000338 SCF= 42 Eeigen=-499.6280325082982 (Hartree) NormRD= 0.0000000000337 SCF= 43 Eeigen=-499.6280325165079 (Hartree) NormRD= 0.0000000000337 SCF= 44 Eeigen=-499.6280325240611 (Hartree) NormRD= 0.0000000000336 SCF= 45 Eeigen=-499.6280325307766 (Hartree) NormRD= 0.0000000000335 SCF= 46 Eeigen=-499.6280325386563 (Hartree) NormRD= 0.0000000000335 SCF= 47 Eeigen=-499.6280325457415 (Hartree) NormRD= 0.0000000000334 SCF= 48 Eeigen=-499.6280325525176 (Hartree) NormRD= 0.0000000000333 SCF= 49 Eeigen=-499.6280325605907 (Hartree) NormRD= 0.0000000000332 SCF= 50 Eeigen=-499.6280325673275 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -174.1193202582004 n= 2 l= 0 -19.5956750046762 n= 2 l= 1 -16.3975991228842 n= 3 l= 0 -2.2847875982956 n= 3 l= 1 -1.4427726868127 n= 3 l= 2 -0.1716174433947 n= 4 l= 0 -0.1581364921955 n= 4 l= 1 -0.0115927234378 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -499.6280325673275 Ekin = -4641.0127864838887 EHart = 356.5610771947414 Exc = -35.1653364170504 Eec = -2013.8860724747460 Etot = Ekin + EHart + Exc + Eec Etot = -6333.5031181809436 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.28335298769482 l mu 0 1 -0.16446857688794 l mu 0 2 0.35925834815300 l mu 0 3 1.17104572917549 l mu 0 4 2.27278831754760 l mu 1 0 -1.43921196538332 l mu 1 1 -0.00919729221380 l mu 1 2 0.52624021076648 l mu 1 3 1.38303018355109 l mu 1 4 2.53612108673030 l mu 2 0 -0.16803335560755 l mu 2 1 0.24354916650781 l mu 2 2 0.85438911883079 l mu 2 3 1.77773097616612 l mu 2 4 3.00376920322921 l mu 3 0 0.39104883503948 l mu 3 1 0.98865805048954 l mu 3 2 1.82169379545731 l mu 3 3 2.89572750284772 l mu 3 4 4.22871252383089 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5