*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti7.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 22 max.ocupied.N 4 total.electron 22.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 6000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 log.deri.R 2.60000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< 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=-508.4256353084718 (Hartree) NormRD= 0.0146308144735 SCF= 2 Eeigen=-507.8408378720227 (Hartree) NormRD= 0.0097103037100 SCF= 3 Eeigen=-507.8233990476153 (Hartree) NormRD= 0.0095921789445 SCF= 4 Eeigen=-506.4013057597344 (Hartree) NormRD= 0.0028877934862 SCF= 5 Eeigen=-505.3969643416881 (Hartree) NormRD= 0.0011509025898 SCF= 6 Eeigen=-504.9548045948066 (Hartree) NormRD= 0.0002226015413 SCF= 7 Eeigen=-505.0402052343714 (Hartree) NormRD= 0.0000137770549 SCF= 8 Eeigen=-504.9287761295097 (Hartree) NormRD= 0.0000069258038 SCF= 9 Eeigen=-505.0026007108987 (Hartree) NormRD= 0.0000048065396 SCF= 10 Eeigen=-504.9388842518606 (Hartree) NormRD= 0.0000033705184 SCF= 11 Eeigen=-504.9918692088685 (Hartree) NormRD= 0.0000023380815 SCF= 12 Eeigen=-504.9476483557987 (Hartree) NormRD= 0.0000016292601 SCF= 13 Eeigen=-504.9845396745101 (Hartree) NormRD= 0.0000011334825 SCF= 14 Eeigen=-504.9537673594819 (Hartree) NormRD= 0.0000007885157 SCF= 15 Eeigen=-504.9794261208442 (Hartree) NormRD= 0.0000005077316 SCF= 16 Eeigen=-504.9588976434720 (Hartree) NormRD= 0.0000003499234 SCF= 17 Eeigen=-504.9759901646181 (Hartree) NormRD= 0.0000002446750 SCF= 18 Eeigen=-504.9616473996994 (Hartree) NormRD= 0.0000001710989 SCF= 19 Eeigen=-504.9735996035245 (Hartree) NormRD= 0.0000001279890 SCF= 20 Eeigen=-504.9632745511174 (Hartree) NormRD= 0.0000000890504 SCF= 21 Eeigen=-504.9718958450981 (Hartree) NormRD= 0.0000000620966 SCF= 22 Eeigen=-504.9646811735041 (Hartree) NormRD= 0.0000000433937 SCF= 23 Eeigen=-504.9707071177118 (Hartree) NormRD= 0.0000000304765 SCF= 24 Eeigen=-504.9656305544420 (Hartree) NormRD= 0.0000000214349 SCF= 25 Eeigen=-504.9698661861464 (Hartree) NormRD= 0.0000000150346 SCF= 26 Eeigen=-504.9663060057614 (Hartree) NormRD= 0.0000000105479 SCF= 27 Eeigen=-504.9692771082530 (Hartree) NormRD= 0.0000000073611 SCF= 28 Eeigen=-504.9667952073148 (Hartree) NormRD= 0.0000000051414 SCF= 29 Eeigen=-504.9688757973144 (Hartree) NormRD= 0.0000000053013 SCF= 30 Eeigen=-504.9678632634628 (Hartree) NormRD= 0.0000000000743 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -177.4036083121061 n= 2 l= 0 -19.4640943869499 n= 2 l= 1 -16.2865634762609 n= 3 l= 0 -2.2372117973073 n= 3 l= 1 -1.4088254725481 n= 3 l= 2 -0.1454388280112 n= 4 l= 0 -0.1474114609300 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -504.9678632634628 Ekin = 844.5188051431355 EHart = 356.1630889212465 Exc = -39.8665498901558 Eec = -2009.0640461453545 Etot = Ekin + EHart + Exc + Eec Etot = -848.2487019711283 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.14662118870071 l mu 0 1 0.24041133658102 l mu 0 2 0.81240936791196 l mu 0 3 1.53797011740205 l mu 0 4 2.36595413240246 l mu 1 0 -1.40303470903303 l mu 1 1 -0.01798483409705 l mu 1 2 0.36477662437992 l mu 1 3 0.98233576129033 l mu 1 4 1.82190213594196 l mu 2 0 -0.14158131758321 l mu 2 1 0.18253996215263 l mu 2 2 0.62737226019137 l mu 2 3 1.29096294006966 l mu 2 4 2.17298795190096 l mu 3 0 0.31061612756602 l mu 3 1 0.78411932605583 l mu 3 2 1.46037048686498 l mu 3 3 2.33788050246361 l mu 3 4 3.40008895920556 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5