*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tm10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 69 max.ocupied.N 6 total.electron 69.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.60000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-9879.4659204782783 (Hartree) NormRD=126617.8069417587394 SCF= 2 Eeigen=-9136.6302704598511 (Hartree) NormRD=117516.3908180843719 SCF= 3 Eeigen=-9133.4231401194156 (Hartree) NormRD=114050.6663613127457 SCF= 4 Eeigen=-9341.7927469145761 (Hartree) NormRD=38252.3080443792933 SCF= 5 Eeigen=-8557.1838969218079 (Hartree) NormRD=12058.6143617718299 SCF= 6 Eeigen=-8353.9730858568928 (Hartree) NormRD=4076.8704367248470 SCF= 7 Eeigen=-8319.2877457263621 (Hartree) NormRD=1384.6217483189762 SCF= 8 Eeigen=-8316.6691688357987 (Hartree) NormRD=474.8316150284932 SCF= 9 Eeigen=-8311.9188396674381 (Hartree) NormRD=164.4914335052191 SCF= 10 Eeigen=-8310.9702928447587 (Hartree) NormRD= 57.3877505282336 SCF= 11 Eeigen=-8308.9972989004691 (Hartree) NormRD= 20.1259897040538 SCF= 12 Eeigen=-8308.8505599954624 (Hartree) NormRD= 7.0861031989611 SCF= 13 Eeigen=-8307.9264039380323 (Hartree) NormRD= 2.5011931380778 SCF= 14 Eeigen=-8308.0845086064437 (Hartree) NormRD= 0.8855253169304 SCF= 15 Eeigen=-8307.5935131576443 (Hartree) NormRD= 0.3137008178316 SCF= 16 Eeigen=-8307.7994054473493 (Hartree) NormRD= 0.1114426803089 SCF= 17 Eeigen=-8307.5053282143599 (Hartree) NormRD= 0.0395586918693 SCF= 18 Eeigen=-8307.6827325625545 (Hartree) NormRD= 0.0140992135746 SCF= 19 Eeigen=-8307.4924886937988 (Hartree) NormRD= 0.0050106591921 SCF= 20 Eeigen=-8307.6288741803728 (Hartree) NormRD= 0.0017945674755 SCF= 21 Eeigen=-8307.5003722108613 (Hartree) NormRD= 0.0006390662904 SCF= 22 Eeigen=-8307.6005990997255 (Hartree) NormRD= 0.0002315785934 SCF= 23 Eeigen=-8307.5117613164566 (Hartree) NormRD= 0.0000832655464 SCF= 24 Eeigen=-8307.5839441455992 (Hartree) NormRD= 0.0000312444448 SCF= 25 Eeigen=-8307.5217763958044 (Hartree) NormRD= 0.0000117127191 SCF= 26 Eeigen=-8307.5732756838188 (Hartree) NormRD= 0.0000048579403 SCF= 27 Eeigen=-8307.5295169513338 (Hartree) NormRD= 0.0000020733974 SCF= 28 Eeigen=-8307.5660932887786 (Hartree) NormRD= 0.0000010539809 SCF= 29 Eeigen=-8307.5351923449089 (Hartree) NormRD= 0.0000005611052 SCF= 30 Eeigen=-8307.5611257959372 (Hartree) NormRD= 0.0000003373265 SCF= 31 Eeigen=-8307.5396675502507 (Hartree) NormRD= 0.0000002063757 SCF= 32 Eeigen=-8307.5574617521652 (Hartree) NormRD= 0.0000001446901 SCF= 33 Eeigen=-8307.5424560702995 (Hartree) NormRD= 0.0000000975698 SCF= 34 Eeigen=-8307.5550697066901 (Hartree) NormRD= 0.0000000692589 SCF= 35 Eeigen=-8307.5444326841625 (Hartree) NormRD= 0.0000000483150 SCF= 36 Eeigen=-8307.5533798411070 (Hartree) NormRD= 0.0000000344062 SCF= 37 Eeigen=-8307.5458307489371 (Hartree) NormRD= 0.0000000242567 SCF= 38 Eeigen=-8307.5521798876471 (Hartree) NormRD= 0.0000000172439 SCF= 39 Eeigen=-8307.5468261348487 (Hartree) NormRD= 0.0000000121956 SCF= 40 Eeigen=-8307.5513292945652 (Hartree) NormRD= 0.0000000086690 SCF= 41 Eeigen=-8307.5475298415822 (Hartree) NormRD= 0.0000000061428 SCF= 42 Eeigen=-8307.5507252028438 (Hartree) NormRD= 0.0000000043676 SCF= 43 Eeigen=-8307.5480264912967 (Hartree) NormRD= 0.0000000030992 SCF= 44 Eeigen=-8307.5502954980548 (Hartree) NormRD= 0.0000000021941 SCF= 45 Eeigen=-8307.5483848560234 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2166.4699660462820 n= 2 l= 0 -365.9290419365913 n= 2 l= 1 -324.4195056687669 n= 3 l= 0 -82.2199604856446 n= 3 l= 1 -69.6740078566250 n= 3 l= 2 -53.4521597142009 n= 4 l= 0 -16.1536043405675 n= 4 l= 1 -12.0201009691305 n= 4 l= 2 -6.3281139146499 n= 4 l= 3 -0.1008432581668 n= 5 l= 0 -1.9529803111039 n= 5 l= 1 -1.0021535802070 n= 6 l= 0 -0.1444857612960 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8307.5483848560234 Ekin = 14742.7344263615178 EHart = 5329.4080312769502 Exc = -277.4156741530273 Eec = -33340.9219926768419 Etot = Ekin + EHart + Exc + Eec Etot = -13546.1952091914009 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.95189540108560 l mu 0 1 -0.14823059831260 l mu 0 2 0.08846092452869 l mu 0 3 0.40231795691640 l mu 0 4 0.84833271548193 l mu 1 0 -1.00011318534151 l mu 1 1 -0.03132670197468 l mu 1 2 0.18625371230690 l mu 1 3 0.53232137666357 l mu 1 4 1.00708018025718 l mu 2 0 -0.03102120312237 l mu 2 1 0.12780151744464 l mu 2 2 0.39597164813750 l mu 2 3 0.78836358081927 l mu 2 4 1.29931117856571 l mu 3 0 -0.08530857589621 l mu 3 1 0.16264311252429 l mu 3 2 0.41507484430753 l mu 3 3 0.77682417098017 l mu 3 4 1.25268044608210 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5