*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti5.5 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 2.015 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 5.50000 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=-508.4048823827222 (Hartree) NormRD= 0.0222069312363 SCF= 2 Eeigen=-507.8201915530453 (Hartree) NormRD= 0.0152413323028 SCF= 3 Eeigen=-507.7942379549322 (Hartree) NormRD= 0.0150452104062 SCF= 4 Eeigen=-505.7919630702644 (Hartree) NormRD= 0.0047134798498 SCF= 5 Eeigen=-504.2133572665680 (Hartree) NormRD= 0.6998958322446 SCF= 6 Eeigen=-504.2339223863208 (Hartree) NormRD= 0.6963831301771 SCF= 7 Eeigen=-508.3167888028397 (Hartree) NormRD= 0.1692976875519 SCF= 8 Eeigen=-503.2943972612164 (Hartree) NormRD= 0.0263821194902 SCF= 9 Eeigen=-503.8163720470610 (Hartree) NormRD= 0.0025493755846 SCF= 10 Eeigen=-502.8058322467003 (Hartree) NormRD= 0.0005776610166 SCF= 11 Eeigen=-503.3898516774496 (Hartree) NormRD= 0.0002966912617 SCF= 12 Eeigen=-502.9405372835033 (Hartree) NormRD= 0.0001554112709 SCF= 13 Eeigen=-503.2655442043229 (Hartree) NormRD= 0.0000831594935 SCF= 14 Eeigen=-503.0273881329251 (Hartree) NormRD= 0.0000443047932 SCF= 15 Eeigen=-503.2012137462655 (Hartree) NormRD= 0.0000237853560 SCF= 16 Eeigen=-503.0739361611709 (Hartree) NormRD= 0.0000127884805 SCF= 17 Eeigen=-503.1671418379061 (Hartree) NormRD= 0.0000068623774 SCF= 18 Eeigen=-503.0988294129122 (Hartree) NormRD= 0.0000036847951 SCF= 19 Eeigen=-503.1488729224988 (Hartree) NormRD= 0.0000019780864 SCF= 20 Eeigen=-503.1122010238298 (Hartree) NormRD= 0.0000010619813 SCF= 21 Eeigen=-503.1390681827669 (Hartree) NormRD= 0.0000005701330 SCF= 22 Eeigen=-503.1193804558393 (Hartree) NormRD= 0.0000003640024 SCF= 23 Eeigen=-503.1347423783625 (Hartree) NormRD= 0.0000001955574 SCF= 24 Eeigen=-503.1233208656366 (Hartree) NormRD= 0.0000001029965 SCF= 25 Eeigen=-503.1317101544567 (Hartree) NormRD= 0.0000000612508 SCF= 26 Eeigen=-503.1252816943536 (Hartree) NormRD= 0.0000000328610 SCF= 27 Eeigen=-503.1300147876480 (Hartree) NormRD= 0.0000000176620 SCF= 28 Eeigen=-503.1265521520310 (Hartree) NormRD= 0.0000000094740 SCF= 29 Eeigen=-503.1290899776621 (Hartree) NormRD= 0.0000000050799 SCF= 30 Eeigen=-503.1272357138229 (Hartree) NormRD= 0.0000000027213 SCF= 31 Eeigen=-503.1285958497801 (Hartree) NormRD= 0.0000000014602 SCF= 32 Eeigen=-503.1275995958995 (Hartree) NormRD= 0.0000000007839 SCF= 33 Eeigen=-503.1283295583588 (Hartree) NormRD= 0.0000000057406 SCF= 34 Eeigen=-503.1282191806996 (Hartree) NormRD= 0.0000000042870 SCF= 35 Eeigen=-503.1278648987465 (Hartree) NormRD= 0.0000000010439 SCF= 36 Eeigen=-503.1277394976279 (Hartree) NormRD= 0.0000000001839 SCF= 37 Eeigen=-503.1277196834308 (Hartree) NormRD= 0.0000000000357 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -177.3110113161342 n= 2 l= 0 -19.3777415046118 n= 2 l= 1 -16.2002176763058 n= 3 l= 0 -2.1570565838751 n= 3 l= 1 -1.3296732126065 n= 3 l= 2 -0.0716985667823 n= 4 l= 0 -0.0566792035750 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -503.1277196834308 Ekin = 845.0113780095801 EHart = 357.8917439862716 Exc = -39.9533520155601 Eec = -2011.0602043404474 Etot = Ekin + EHart + Exc + Eec Etot = -848.1104343601556 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.05541023518577 l mu 0 1 0.70635806757520 l mu 0 2 1.74232544010610 l mu 0 3 2.93426377516684 l mu 0 4 4.47682165154611 l mu 1 0 -1.32399365107932 l mu 1 1 0.11417170025721 l mu 1 2 0.92618926735763 l mu 1 3 2.18440319002246 l mu 1 4 3.84163211996815 l mu 2 0 -0.06772225869679 l mu 2 1 0.44342799376232 l mu 2 2 1.34935305456700 l mu 2 3 2.68902646157885 l mu 2 4 4.45927903614725 l mu 3 0 0.61758257742867 l mu 3 1 1.55453539416210 l mu 3 2 2.86897120774995 l mu 3 3 4.50783803091884 l mu 3 4 6.46542798919058 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5