*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti7.0R 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 2.197 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 7.00000 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=-512.3694712219943 (Hartree) NormRD= 1.3043405025875 SCF= 2 Eeigen=-502.8368870180291 (Hartree) NormRD= 0.2617780992283 SCF= 3 Eeigen=-502.8304760563609 (Hartree) NormRD= 0.2403839552260 SCF= 4 Eeigen=-502.7187051037907 (Hartree) NormRD= 0.2528466119614 SCF= 5 Eeigen=-502.6820681433894 (Hartree) NormRD= 0.2486951337854 SCF= 6 Eeigen=-500.4926969253622 (Hartree) NormRD= 0.0672877948956 SCF= 7 Eeigen=-500.5318813213268 (Hartree) NormRD= 0.0107240815388 SCF= 8 Eeigen=-500.6145785770322 (Hartree) NormRD= 0.0211434573077 SCF= 9 Eeigen=-500.1785460989071 (Hartree) NormRD= 0.0133997278414 SCF= 10 Eeigen=-499.3826980226110 (Hartree) NormRD= 0.0110368718470 SCF= 11 Eeigen=-500.5317210193759 (Hartree) NormRD= 0.0130238489253 SCF= 12 Eeigen=-499.9151951371019 (Hartree) NormRD= 0.0066110833811 SCF= 13 Eeigen=-499.2805932735850 (Hartree) NormRD= 0.0139793682152 SCF= 14 Eeigen=-499.6430528721076 (Hartree) NormRD= 0.0032362351203 SCF= 15 Eeigen=-499.4739244029173 (Hartree) NormRD= 0.0120741055243 SCF= 16 Eeigen=-499.5560199029771 (Hartree) NormRD= 0.0023999780329 SCF= 17 Eeigen=-499.5196047252629 (Hartree) NormRD= 0.0115373763598 SCF= 18 Eeigen=-499.5364064270735 (Hartree) NormRD= 0.0112901157157 SCF= 19 Eeigen=-500.3069903792101 (Hartree) NormRD= 0.0101313567385 SCF= 20 Eeigen=-499.2036334324126 (Hartree) NormRD= 0.0132728764652 SCF= 21 Eeigen=-499.7814705278433 (Hartree) NormRD= 0.0048067358078 SCF= 22 Eeigen=-499.4022403567569 (Hartree) NormRD= 0.0126751752726 SCF= 23 Eeigen=-499.6037047269326 (Hartree) NormRD= 0.0028753998403 SCF= 24 Eeigen=-499.5081313189779 (Hartree) NormRD= 0.0021012118036 SCF= 25 Eeigen=-499.2346100142096 (Hartree) NormRD= 0.0175259111369 SCF= 26 Eeigen=-499.3505145884407 (Hartree) NormRD= 0.0008286661719 SCF= 27 Eeigen=-499.3331221168797 (Hartree) NormRD= 0.0007315756227 SCF= 28 Eeigen=-499.1979166561507 (Hartree) NormRD= 0.0197065067640 SCF= 29 Eeigen=-499.2355104945239 (Hartree) NormRD= 0.0189756147527 SCF= 30 Eeigen=-500.2188440154338 (Hartree) NormRD= 0.0073485302892 SCF= 31 Eeigen=-499.1672445167712 (Hartree) NormRD= 0.0147144070724 SCF= 32 Eeigen=-499.6200649616802 (Hartree) NormRD= 0.0033117762264 SCF= 33 Eeigen=-499.4503887933918 (Hartree) NormRD= 0.0122880902652 SCF= 34 Eeigen=-499.5442886885548 (Hartree) NormRD= 0.0109527166289 SCF= 35 Eeigen=-500.3298193523729 (Hartree) NormRD= 0.0104882574583 SCF= 36 Eeigen=-499.2061489453387 (Hartree) NormRD= 0.0131232732125 SCF= 37 Eeigen=-499.7992422563510 (Hartree) NormRD= 0.0049883616536 SCF= 38 Eeigen=-499.3863695161124 (Hartree) NormRD= 0.0128740535949 SCF= 39 Eeigen=-499.6057681480494 (Hartree) NormRD= 0.0028933961928 SCF= 40 Eeigen=-499.5030433274408 (Hartree) NormRD= 0.0116548217736 SCF= 41 Eeigen=-499.5528349772543 (Hartree) NormRD= 0.0109361428459 SCF= 42 Eeigen=-500.3196678360870 (Hartree) NormRD= 0.0103947372347 SCF= 43 Eeigen=-499.2058487485572 (Hartree) NormRD= 0.0131578971150 SCF= 44 Eeigen=-499.7947035602078 (Hartree) NormRD= 0.0049425151633 SCF= 45 Eeigen=-499.3903808031742 (Hartree) NormRD= 0.0128206825723 SCF= 46 Eeigen=-499.6051609197206 (Hartree) NormRD= 0.0028897247683 SCF= 47 Eeigen=-499.5042477784273 (Hartree) NormRD= 0.0116313716781 SCF= 48 Eeigen=-499.5531947219130 (Hartree) NormRD= 0.0109252845125 SCF= 49 Eeigen=-500.3195672370732 (Hartree) NormRD= 0.0103972940791 SCF= 50 Eeigen=-499.2058828955011 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -174.0939129966069 n= 2 l= 0 -19.5719489353847 n= 2 l= 1 -16.3734046187552 n= 3 l= 0 -2.2661125341214 n= 3 l= 1 -1.4244594249985 n= 3 l= 2 -0.1557689858179 n= 4 l= 0 -0.1556423410060 n= 4 l= 1 -0.0194964352154 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -499.2058828955011 Ekin = -8789.8535562938232 EHart = 356.9795282940788 Exc = -35.1484568613020 Eec = -2014.3941683716876 Etot = Ekin + EHart + Exc + Eec Etot = -10482.4166532327345 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.26466074675495 l mu 0 1 -0.16134529840290 l mu 0 2 0.28188764038180 l mu 0 3 0.96613714111066 l mu 0 4 1.90537302738078 l mu 1 0 -1.42089645943045 l mu 1 1 -0.01742270326093 l mu 1 2 0.42898716587007 l mu 1 3 1.15247816119669 l mu 1 4 2.13198883974015 l mu 2 0 -0.15229265137059 l mu 2 1 0.20598428170333 l mu 2 2 0.72166702813606 l mu 2 3 1.50308737793716 l mu 2 4 2.54067995363159 l mu 3 0 0.34132642203818 l mu 3 1 0.85846780581968 l mu 3 2 1.57894222197398 l mu 3 3 2.50177761433029 l mu 3 4 3.64251691637975 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5