*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Re9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 75 max.ocupied.N 6 total.electron 75.0000 valence.electron 29.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 12000 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 0.40000 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 1.40000 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 3000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-12990.2637396576647 (Hartree) NormRD=182835.9076967837464 SCF= 2 Eeigen=-11237.0972058546031 (Hartree) NormRD=176017.3274914969224 SCF= 3 Eeigen=-11169.7490255190914 (Hartree) NormRD=162506.9077232855489 SCF= 4 Eeigen=-11138.0302384885326 (Hartree) NormRD=65245.2859833890252 SCF= 5 Eeigen=-10816.5558957589437 (Hartree) NormRD=20756.1688371589917 SCF= 6 Eeigen=-10422.9582373339363 (Hartree) NormRD=7242.4466536601967 SCF= 7 Eeigen=-10260.5589862428315 (Hartree) NormRD=2352.0782241187130 SCF= 8 Eeigen=-10229.1104239899851 (Hartree) NormRD=809.6975513885853 SCF= 9 Eeigen=-10229.4812052123907 (Hartree) NormRD=280.5903533746863 SCF= 10 Eeigen=-10231.0742264802539 (Hartree) NormRD= 97.9389359059414 SCF= 11 Eeigen=-10232.3006661838990 (Hartree) NormRD= 34.3762288378201 SCF= 12 Eeigen=-10232.8658124643589 (Hartree) NormRD= 12.1173106411310 SCF= 13 Eeigen=-10233.0109877992982 (Hartree) NormRD= 4.2849419516058 SCF= 14 Eeigen=-10232.9755359812843 (Hartree) NormRD= 1.5190029285625 SCF= 15 Eeigen=-10232.8865196178303 (Hartree) NormRD= 0.5394873242330 SCF= 16 Eeigen=-10232.7981052512441 (Hartree) NormRD= 0.1918692793290 SCF= 17 Eeigen=-10232.7269374360385 (Hartree) NormRD= 0.0683078767279 SCF= 18 Eeigen=-10232.6753092137296 (Hartree) NormRD= 0.0243362215117 SCF= 19 Eeigen=-10232.6397234918804 (Hartree) NormRD= 0.0086747892196 SCF= 20 Eeigen=-10232.6161436239090 (Hartree) NormRD= 0.0030932684667 SCF= 21 Eeigen=-10232.6008985647422 (Hartree) NormRD= 0.0011032552034 SCF= 22 Eeigen=-10232.5912238722703 (Hartree) NormRD= 0.0003935451352 SCF= 23 Eeigen=-10232.5851694998219 (Hartree) NormRD= 0.0001403925761 SCF= 24 Eeigen=-10232.5814221952151 (Hartree) NormRD= 0.0000500845089 SCF= 25 Eeigen=-10232.5791234915687 (Hartree) NormRD= 0.0000178672235 SCF= 26 Eeigen=-10232.5777236244248 (Hartree) NormRD= 0.0000063737383 SCF= 27 Eeigen=-10232.5768763590204 (Hartree) NormRD= 0.0000022735650 SCF= 28 Eeigen=-10232.5763662408062 (Hartree) NormRD= 0.0000008109452 SCF= 29 Eeigen=-10232.5760605122487 (Hartree) NormRD= 0.0000002892301 SCF= 30 Eeigen=-10232.5758780203978 (Hartree) NormRD= 0.0000001031482 SCF= 31 Eeigen=-10232.5757694855711 (Hartree) NormRD= 0.0000000367828 SCF= 32 Eeigen=-10232.5757051504024 (Hartree) NormRD= 0.0000000131158 SCF= 33 Eeigen=-10232.5756671328782 (Hartree) NormRD= 0.0000000046764 SCF= 34 Eeigen=-10232.5756447329477 (Hartree) NormRD= 0.0000000016672 SCF= 35 Eeigen=-10232.5756315719427 (Hartree) NormRD= 0.0000000005943 SCF= 36 Eeigen=-10232.5756238604572 (Hartree) NormRD= 0.0000000002119 SCF= 37 Eeigen=-10232.5756211822481 (Hartree) NormRD= 0.0000000001225 SCF= 38 Eeigen=-10232.5756207555605 (Hartree) NormRD= 0.0000000001104 SCF= 39 Eeigen=-10232.5756207060986 (Hartree) NormRD= 0.0000000001090 SCF= 40 Eeigen=-10232.5756206980859 (Hartree) NormRD= 0.0000000001088 SCF= 41 Eeigen=-10232.5756206901369 (Hartree) NormRD= 0.0000000001086 SCF= 42 Eeigen=-10232.5756206821570 (Hartree) NormRD= 0.0000000001084 SCF= 43 Eeigen=-10232.5756206742044 (Hartree) NormRD= 0.0000000001082 SCF= 44 Eeigen=-10232.5756206662609 (Hartree) NormRD= 0.0000000001079 SCF= 45 Eeigen=-10232.5756206583592 (Hartree) NormRD= 0.0000000001077 SCF= 46 Eeigen=-10232.5756206504338 (Hartree) NormRD= 0.0000000001075 SCF= 47 Eeigen=-10232.5756206425212 (Hartree) NormRD= 0.0000000001073 SCF= 48 Eeigen=-10232.5756206346141 (Hartree) NormRD= 0.0000000001071 SCF= 49 Eeigen=-10232.5756206266615 (Hartree) NormRD= 0.0000000001069 SCF= 50 Eeigen=-10232.5756206188125 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2613.6580602373751 n= 2 l= 0 -453.7220367765739 n= 2 l= 1 -398.2183122447616 n= 3 l= 0 -105.0242536271345 n= 3 l= 1 -88.6452046740760 n= 3 l= 2 -69.0637663440401 n= 4 l= 0 -21.8530621924748 n= 4 l= 1 -16.4569978964675 n= 4 l= 2 -9.3979052510248 n= 4 l= 3 -1.5275602219718 n= 5 l= 0 -3.1066437488087 n= 5 l= 1 -1.7419136783054 n= 5 l= 2 -0.2053413459421 n= 6 l= 0 -0.2218353522253 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10232.5756206188125 Ekin = 18416.2397140287430 EHart = 6526.9096128199308 Exc = -321.6519676321038 Eec = -41275.6615348949126 Etot = Ekin + EHart + Exc + Eec Etot = -16654.1641756783429 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.10528008573664 l mu 0 1 -0.23197008689019 l mu 0 2 0.09485764165019 l mu 0 3 0.46594220337875 l mu 0 4 1.00478192327075 l mu 1 0 -1.73863339837884 l mu 1 1 -0.04802155339004 l mu 1 2 0.20770504806388 l mu 1 3 0.61494249264867 l mu 1 4 1.18069640338151 l mu 2 0 -0.20392097369742 l mu 2 1 0.13153792466380 l mu 2 2 0.44532873058312 l mu 2 3 0.91895225043458 l mu 2 4 1.54189322406329 l mu 3 0 -1.49956648459500 l mu 3 1 0.22005620696968 l mu 3 2 0.51884975619283 l mu 3 3 0.94770078036775 l mu 3 4 1.52267653136410 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5