*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 42 max.ocupied.N 5 total.electron 42.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.398 grid.num 9000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.60000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.50000 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3289.6845097265682 (Hartree) NormRD=13559.5740994937369 SCF= 2 Eeigen=-2805.6506103780307 (Hartree) NormRD=12796.0367666115362 SCF= 3 Eeigen=-2795.0078243070579 (Hartree) NormRD=12391.1135776110459 SCF= 4 Eeigen=-2827.1962203151152 (Hartree) NormRD=2010.2625481686330 SCF= 5 Eeigen=-2295.0262952757289 (Hartree) NormRD=370.5958743642254 SCF= 6 Eeigen=-2681.2626893900915 (Hartree) NormRD=194.6681520879986 SCF= 7 Eeigen=-2302.1634447684110 (Hartree) NormRD= 35.7240122645061 SCF= 8 Eeigen=-2562.9986976441446 (Hartree) NormRD= 12.9920615875308 SCF= 9 Eeigen=-2363.3978971279980 (Hartree) NormRD= 7.6737605890359 SCF= 10 Eeigen=-2531.2574198230950 (Hartree) NormRD= 5.6836743773740 SCF= 11 Eeigen=-2376.1171405667387 (Hartree) NormRD= 3.5503226344691 SCF= 12 Eeigen=-2475.1231837636124 (Hartree) NormRD= 2.5480199700230 SCF= 13 Eeigen=-2381.6755466066043 (Hartree) NormRD= 3.9273167923981 SCF= 14 Eeigen=-2435.1059777146065 (Hartree) NormRD= 0.2017924199671 SCF= 15 Eeigen=-2425.4553224538990 (Hartree) NormRD= 0.0911052222856 SCF= 16 Eeigen=-2419.0652293320827 (Hartree) NormRD= 0.0153479018085 SCF= 17 Eeigen=-2420.5361438444065 (Hartree) NormRD= 0.0032840728456 SCF= 18 Eeigen=-2417.2646097752854 (Hartree) NormRD= 0.0027611822346 SCF= 19 Eeigen=-2420.5760952024439 (Hartree) NormRD= 0.0035443324130 SCF= 20 Eeigen=-2418.8727386286564 (Hartree) NormRD= 0.0000131841152 SCF= 21 Eeigen=-2418.7642547790024 (Hartree) NormRD= 0.0000002509639 SCF= 22 Eeigen=-2418.7587175337248 (Hartree) NormRD= 0.0000001052638 SCF= 23 Eeigen=-2418.7624879323307 (Hartree) NormRD= 0.0000000361168 SCF= 24 Eeigen=-2418.7528290004561 (Hartree) NormRD= 0.0000000257302 SCF= 25 Eeigen=-2418.7630589059595 (Hartree) NormRD= 0.0000000313623 SCF= 26 Eeigen=-2418.7578867199909 (Hartree) NormRD= 0.0000000000388 SCF= 27 Eeigen=-2418.7577821353730 (Hartree) NormRD= 0.0000000000548 SCF= 28 Eeigen=-2418.7577741991645 (Hartree) NormRD= 0.0000000000603 SCF= 29 Eeigen=-2418.7577735345503 (Hartree) NormRD= 0.0000000000600 SCF= 30 Eeigen=-2418.7577728717874 (Hartree) NormRD= 0.0000000000597 SCF= 31 Eeigen=-2418.7577722108849 (Hartree) NormRD= 0.0000000000594 SCF= 32 Eeigen=-2418.7577715517905 (Hartree) NormRD= 0.0000000000591 SCF= 33 Eeigen=-2418.7577708945569 (Hartree) NormRD= 0.0000000000588 SCF= 34 Eeigen=-2418.7577702391154 (Hartree) NormRD= 0.0000000000585 SCF= 35 Eeigen=-2418.7577695855366 (Hartree) NormRD= 0.0000000000582 SCF= 36 Eeigen=-2418.7577689337459 (Hartree) NormRD= 0.0000000000579 SCF= 37 Eeigen=-2418.7577682837696 (Hartree) NormRD= 0.0000000000576 SCF= 38 Eeigen=-2418.7577676356314 (Hartree) NormRD= 0.0000000000574 SCF= 39 Eeigen=-2418.7577669892780 (Hartree) NormRD= 0.0000000000571 SCF= 40 Eeigen=-2418.7577663447687 (Hartree) NormRD= 0.0000000000568 SCF= 41 Eeigen=-2418.7577657019824 (Hartree) NormRD= 0.0000000000565 SCF= 42 Eeigen=-2418.7577650610115 (Hartree) NormRD= 0.0000000000562 SCF= 43 Eeigen=-2418.7577644218218 (Hartree) NormRD= 0.0000000000559 SCF= 44 Eeigen=-2418.7577637843947 (Hartree) NormRD= 0.0000000000556 SCF= 45 Eeigen=-2418.7577631487738 (Hartree) NormRD= 0.0000000000554 SCF= 46 Eeigen=-2418.7577625149170 (Hartree) NormRD= 0.0000000000551 SCF= 47 Eeigen=-2418.7577618828254 (Hartree) NormRD= 0.0000000000548 SCF= 48 Eeigen=-2418.7577612524606 (Hartree) NormRD= 0.0000000000545 SCF= 49 Eeigen=-2418.7577606238669 (Hartree) NormRD= 0.0000000000543 SCF= 50 Eeigen=-2418.7577599970341 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -724.0875018283477 n= 2 l= 0 -102.4241837571853 n= 2 l= 1 -91.9946921576714 n= 3 l= 0 -17.4000978705159 n= 3 l= 1 -13.9589199237037 n= 3 l= 2 -8.1146441410185 n= 4 l= 0 -2.3470983952455 n= 4 l= 1 -1.4202348714402 n= 4 l= 2 -0.1394809407461 n= 5 l= 0 -0.1530684636377 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2418.7577599970341 Ekin = 4144.6384576694381 EHart = 1659.6601555890104 Exc = -119.3000355869692 Eec = -9724.5723211729710 Etot = Ekin + EHart + Exc + Eec Etot = -4039.5737435014917 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.34586448921639 l mu 0 1 -0.15955361269343 l mu 0 2 0.12404447666470 l mu 0 3 0.51130350456120 l mu 0 4 1.05968126470495 l mu 1 0 -1.41733618865263 l mu 1 1 -0.02757209573192 l mu 1 2 0.22947741315360 l mu 1 3 0.64812497864408 l mu 1 4 1.22610926593490 l mu 2 0 -0.13765692411891 l mu 2 1 0.13287087135017 l mu 2 2 0.44824091034521 l mu 2 3 0.91659575451659 l mu 2 4 1.53044388284453 l mu 3 0 0.21670520878992 l mu 3 1 0.51650204287544 l mu 3 2 0.92206978025655 l mu 3 3 1.44428094771709 l mu 3 4 2.10147078510457 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5