*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tc8.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 43 max.ocupied.N 5 total.electron 43.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.351 grid.num 11000 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 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3511.0590470111147 (Hartree) NormRD=15082.9197194929384 SCF= 2 Eeigen=-2978.8861290821401 (Hartree) NormRD=14277.0137291155315 SCF= 3 Eeigen=-2960.2992094558117 (Hartree) NormRD=13871.0220133645435 SCF= 4 Eeigen=-2974.3056109987983 (Hartree) NormRD=4715.8072277951678 SCF= 5 Eeigen=-2708.8440985339671 (Hartree) NormRD=1458.9479750892076 SCF= 6 Eeigen=-2620.7565736622005 (Hartree) NormRD=499.0605707354218 SCF= 7 Eeigen=-2589.1808480294158 (Hartree) NormRD=170.8934374411944 SCF= 8 Eeigen=-2579.0413201580468 (Hartree) NormRD= 58.6748647715148 SCF= 9 Eeigen=-2575.4311841758445 (Hartree) NormRD= 20.2425728804831 SCF= 10 Eeigen=-2573.5731192866979 (Hartree) NormRD= 7.0220605283629 SCF= 11 Eeigen=-2572.3877664863544 (Hartree) NormRD= 2.4475508715737 SCF= 12 Eeigen=-2571.6225197398494 (Hartree) NormRD= 0.8562817188295 SCF= 13 Eeigen=-2571.1411049361718 (Hartree) NormRD= 0.3004267951489 SCF= 14 Eeigen=-2570.8452254791532 (Hartree) NormRD= 0.1056584289897 SCF= 15 Eeigen=-2570.6661691857089 (Hartree) NormRD= 0.0372316368674 SCF= 16 Eeigen=-2570.5592316453690 (Hartree) NormRD= 0.0131409742256 SCF= 17 Eeigen=-2570.4957396824379 (Hartree) NormRD= 0.0046444504592 SCF= 18 Eeigen=-2570.4583292760931 (Hartree) NormRD= 0.0016433705591 SCF= 19 Eeigen=-2570.4362503966131 (Hartree) NormRD= 0.0005820334318 SCF= 20 Eeigen=-2570.4233292185154 (Hartree) NormRD= 0.0002063012789 SCF= 21 Eeigen=-2570.4157514148578 (Hartree) NormRD= 0.0000731704462 SCF= 22 Eeigen=-2570.4113174998079 (Hartree) NormRD= 0.0000259655240 SCF= 23 Eeigen=-2570.4087261997506 (Hartree) NormRD= 0.0000092180942 SCF= 24 Eeigen=-2570.4072138058782 (Hartree) NormRD= 0.0000032736299 SCF= 25 Eeigen=-2570.4063322943634 (Hartree) NormRD= 0.0000011628666 SCF= 26 Eeigen=-2570.4058192377393 (Hartree) NormRD= 0.0000004131567 SCF= 27 Eeigen=-2570.4055210947831 (Hartree) NormRD= 0.0000001468119 SCF= 28 Eeigen=-2570.4053481364617 (Hartree) NormRD= 0.0000000521736 SCF= 29 Eeigen=-2570.4052479886004 (Hartree) NormRD= 0.0000000185424 SCF= 30 Eeigen=-2570.4051901203034 (Hartree) NormRD= 0.0000000065902 SCF= 31 Eeigen=-2570.4051567590527 (Hartree) NormRD= 0.0000000023423 SCF= 32 Eeigen=-2570.4051375751619 (Hartree) NormRD= 0.0000000008325 SCF= 33 Eeigen=-2570.4051265750259 (Hartree) NormRD= 0.0000000002959 SCF= 34 Eeigen=-2570.4051213409202 (Hartree) NormRD= 0.0000000001304 SCF= 35 Eeigen=-2570.4051203472591 (Hartree) NormRD= 0.0000000001057 SCF= 36 Eeigen=-2570.4051202315090 (Hartree) NormRD= 0.0000000001030 SCF= 37 Eeigen=-2570.4051202194428 (Hartree) NormRD= 0.0000000001027 SCF= 38 Eeigen=-2570.4051202105620 (Hartree) NormRD= 0.0000000001025 SCF= 39 Eeigen=-2570.4051202017022 (Hartree) NormRD= 0.0000000001023 SCF= 40 Eeigen=-2570.4051201928423 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -765.1845828966148 n= 2 l= 0 -109.1288682722820 n= 2 l= 1 -97.7906438321436 n= 3 l= 0 -18.8777177065102 n= 3 l= 1 -15.1806770132017 n= 3 l= 2 -9.0516103926403 n= 4 l= 0 -2.5745557484393 n= 4 l= 1 -1.5638819018460 n= 4 l= 2 -0.1650176420043 n= 5 l= 0 -0.1562446835732 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2570.4051201928423 Ekin = 4424.2247513469902 EHart = 1753.0500304953891 Exc = -124.1788194311204 Eec = -10336.1086788221000 Etot = Ekin + EHart + Exc + Eec Etot = -4283.0127164108408 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.57241317399747 l mu 0 1 -0.15876442251195 l mu 0 2 0.15291178191459 l mu 0 3 0.59543775814389 l mu 0 4 1.22207677757917 l mu 1 0 -1.56078775617729 l mu 1 1 -0.02077837566884 l mu 1 2 0.26691444900217 l mu 1 3 0.73936427144764 l mu 1 4 1.39107285721378 l mu 2 0 -0.16297984793320 l mu 2 1 0.15181636948139 l mu 2 2 0.50557106586399 l mu 2 3 1.03127527049935 l mu 2 4 1.72052028128286 l mu 3 0 0.24808726609040 l mu 3 1 0.58209945098461 l mu 3 2 1.01702467279255 l mu 3 3 1.56014440200623 l mu 3 4 2.24171894595517 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5