*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti6.0R 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 2.079 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 6.00000 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=-512.3530153796147 (Hartree) NormRD= 1.2986371353150 SCF= 2 Eeigen=-502.8185632786993 (Hartree) NormRD= 0.2463893493267 SCF= 3 Eeigen=-502.8081472058956 (Hartree) NormRD= 0.2456738458217 SCF= 4 Eeigen=-499.2268505100096 (Hartree) NormRD= 0.0709027176992 SCF= 5 Eeigen=-498.3440200959967 (Hartree) NormRD= 0.0114794721822 SCF= 6 Eeigen=-498.3455527576411 (Hartree) NormRD= 0.0018158851867 SCF= 7 Eeigen=-498.2458334217573 (Hartree) NormRD= 0.0002841805243 SCF= 8 Eeigen=-498.2413377940657 (Hartree) NormRD= 0.0000451288347 SCF= 9 Eeigen=-498.2297587910390 (Hartree) NormRD= 0.0000070574306 SCF= 10 Eeigen=-498.2287919402430 (Hartree) NormRD= 0.0000011203965 SCF= 11 Eeigen=-498.2274837202125 (Hartree) NormRD= 0.0000001761191 SCF= 12 Eeigen=-498.2272860787413 (Hartree) NormRD= 0.0000000279351 SCF= 13 Eeigen=-498.2271431885198 (Hartree) NormRD= 0.0000000044179 SCF= 14 Eeigen=-498.2271113202661 (Hartree) NormRD= 0.0000000007007 SCF= 15 Eeigen=-498.2270947077080 (Hartree) NormRD= 0.0000000001110 SCF= 16 Eeigen=-498.2270911454884 (Hartree) NormRD= 0.0000000000372 SCF= 17 Eeigen=-498.2270908898169 (Hartree) NormRD= 0.0000000000338 SCF= 18 Eeigen=-498.2270908811304 (Hartree) NormRD= 0.0000000000336 SCF= 19 Eeigen=-498.2270908761358 (Hartree) NormRD= 0.0000000000336 SCF= 20 Eeigen=-498.2270908703303 (Hartree) NormRD= 0.0000000000335 SCF= 21 Eeigen=-498.2270908648698 (Hartree) NormRD= 0.0000000000334 SCF= 22 Eeigen=-498.2270908592972 (Hartree) NormRD= 0.0000000000334 SCF= 23 Eeigen=-498.2270908536929 (Hartree) NormRD= 0.0000000000333 SCF= 24 Eeigen=-498.2270908493946 (Hartree) NormRD= 0.0000000000332 SCF= 25 Eeigen=-498.2270908445377 (Hartree) NormRD= 0.0000000000332 SCF= 26 Eeigen=-498.2270908395314 (Hartree) NormRD= 0.0000000000331 SCF= 27 Eeigen=-498.2270908344391 (Hartree) NormRD= 0.0000000000330 SCF= 28 Eeigen=-498.2270908295736 (Hartree) NormRD= 0.0000000000330 SCF= 29 Eeigen=-498.2270908244716 (Hartree) NormRD= 0.0000000000329 SCF= 30 Eeigen=-498.2270908186311 (Hartree) NormRD= 0.0000000000328 SCF= 31 Eeigen=-498.2270908124754 (Hartree) NormRD= 0.0000000000328 SCF= 32 Eeigen=-498.2270908074790 (Hartree) NormRD= 0.0000000000327 SCF= 33 Eeigen=-498.2270908022644 (Hartree) NormRD= 0.0000000000326 SCF= 34 Eeigen=-498.2270907982812 (Hartree) NormRD= 0.0000000000326 SCF= 35 Eeigen=-498.2270907926726 (Hartree) NormRD= 0.0000000000325 SCF= 36 Eeigen=-498.2270907882734 (Hartree) NormRD= 0.0000000000325 SCF= 37 Eeigen=-498.2270907827307 (Hartree) NormRD= 0.0000000000324 SCF= 38 Eeigen=-498.2270907773092 (Hartree) NormRD= 0.0000000000323 SCF= 39 Eeigen=-498.2270907720716 (Hartree) NormRD= 0.0000000000323 SCF= 40 Eeigen=-498.2270907661091 (Hartree) NormRD= 0.0000000000322 SCF= 41 Eeigen=-498.2270907618627 (Hartree) NormRD= 0.0000000000321 SCF= 42 Eeigen=-498.2270907572453 (Hartree) NormRD= 0.0000000000321 SCF= 43 Eeigen=-498.2270907516438 (Hartree) NormRD= 0.0000000000320 SCF= 44 Eeigen=-498.2270907462308 (Hartree) NormRD= 0.0000000000319 SCF= 45 Eeigen=-498.2270907412320 (Hartree) NormRD= 0.0000000000319 SCF= 46 Eeigen=-498.2270907360163 (Hartree) NormRD= 0.0000000000318 SCF= 47 Eeigen=-498.2270907309777 (Hartree) NormRD= 0.0000000000317 SCF= 48 Eeigen=-498.2270907258951 (Hartree) NormRD= 0.0000000000317 SCF= 49 Eeigen=-498.2270907207748 (Hartree) NormRD= 0.0000000000316 SCF= 50 Eeigen=-498.2270907156474 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -174.0505578628904 n= 2 l= 0 -19.5301441882434 n= 2 l= 1 -16.3318001843270 n= 3 l= 0 -2.2214005824404 n= 3 l= 1 -1.3796586557338 n= 3 l= 2 -0.1117676343272 n= 4 l= 0 -0.1038609674299 n= 4 l= 1 0.0503886233298 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -498.2270907156474 Ekin = 555.7540217712447 EHart = 357.8718472799270 Exc = -35.1683207771891 Eec = -2015.2529547376598 Etot = Ekin + EHart + Exc + Eec Etot = -1136.7954064636774 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.21998487548329 l mu 0 1 -0.11035385838150 l mu 0 2 0.51217283171594 l mu 0 3 1.48763903383800 l mu 0 4 2.79503917885178 l mu 1 0 -1.37612080815606 l mu 1 1 0.05316928451518 l mu 1 2 0.70500878689302 l mu 1 3 1.73275936213238 l mu 1 4 3.10837697567347 l mu 2 0 -0.10823635566386 l mu 2 1 0.33759672815051 l mu 2 2 1.07752191343629 l mu 2 3 2.18479979228974 l mu 2 4 3.65398100237336 l mu 3 0 0.49221657210593 l mu 3 1 1.20242688252346 l mu 3 2 2.17875416198034 l mu 3 3 3.44739313684856 l mu 3 4 5.02960586915328 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5