*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.60000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -4.00000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-14658.9806153661502 (Hartree) NormRD=215464.5415812203719 SCF= 2 Eeigen=-12535.7180673776875 (Hartree) NormRD=219413.3875338405196 SCF= 3 Eeigen=-12310.7719311163619 (Hartree) NormRD=206192.2795448111137 SCF= 4 Eeigen=-12323.1958578485774 (Hartree) NormRD=199149.0456132457184 SCF= 5 Eeigen=-12638.7305772863310 (Hartree) NormRD=93538.0658564876503 SCF= 6 Eeigen=-12224.2069650531321 (Hartree) NormRD=41013.6059448895467 SCF= 7 Eeigen=-11500.4107634351767 (Hartree) NormRD=20128.9063470424080 SCF= 8 Eeigen=-11375.8169686359961 (Hartree) NormRD=9446.1245815654784 SCF= 9 Eeigen=-11317.8709789526602 (Hartree) NormRD=4446.1376605434471 SCF= 10 Eeigen=-11295.3565602868730 (Hartree) NormRD=2099.9486633756160 SCF= 11 Eeigen=-11289.3644190535542 (Hartree) NormRD=995.4114671945902 SCF= 12 Eeigen=-11289.9070833998285 (Hartree) NormRD=473.5144172361826 SCF= 13 Eeigen=-11292.3135488460703 (Hartree) NormRD=225.9919649955694 SCF= 14 Eeigen=-11294.6498747346814 (Hartree) NormRD=108.1803402896466 SCF= 15 Eeigen=-11296.3237815119774 (Hartree) NormRD= 51.9223805419999 SCF= 16 Eeigen=-11297.3386111580294 (Hartree) NormRD= 24.9807399288867 SCF= 17 Eeigen=-11297.8820555085695 (Hartree) NormRD= 12.0429758068164 SCF= 18 Eeigen=-11298.1371446247867 (Hartree) NormRD= 5.8162095496466 SCF= 19 Eeigen=-11298.2322918859045 (Hartree) NormRD= 2.8135801584348 SCF= 20 Eeigen=-11298.2459503532373 (Hartree) NormRD= 1.3626814027037 SCF= 21 Eeigen=-11298.2220773668560 (Hartree) NormRD= 0.6607123514928 SCF= 22 Eeigen=-11298.1843817699100 (Hartree) NormRD= 0.3206555336862 SCF= 23 Eeigen=-11298.1449877085106 (Hartree) NormRD= 0.1557430722266 SCF= 24 Eeigen=-11298.1095069382754 (Hartree) NormRD= 0.0756945060347 SCF= 25 Eeigen=-11298.0794603460799 (Hartree) NormRD= 0.0368092916346 SCF= 26 Eeigen=-11298.0550599341586 (Hartree) NormRD= 0.0179079984941 SCF= 27 Eeigen=-11298.0360654524520 (Hartree) NormRD= 0.0087155962787 SCF= 28 Eeigen=-11298.0215253416700 (Hartree) NormRD= 0.0042430414214 SCF= 29 Eeigen=-11298.0105673782436 (Hartree) NormRD= 0.0020661499052 SCF= 30 Eeigen=-11298.0024123086114 (Hartree) NormRD= 0.0010063036244 SCF= 31 Eeigen=-11297.9964043818345 (Hartree) NormRD= 0.0004901856458 SCF= 32 Eeigen=-11297.9920148961210 (Hartree) NormRD= 0.0002388037337 SCF= 33 Eeigen=-11297.9888300334896 (Hartree) NormRD= 0.0001163476856 SCF= 34 Eeigen=-11297.9865327573807 (Hartree) NormRD= 0.0000566891285 SCF= 35 Eeigen=-11297.9848840672603 (Hartree) NormRD= 0.0000276222036 SCF= 36 Eeigen=-11297.9837060457085 (Hartree) NormRD= 0.0000134594103 SCF= 37 Eeigen=-11297.9828675788194 (Hartree) NormRD= 0.0000065583846 SCF= 38 Eeigen=-11297.9822728418185 (Hartree) NormRD= 0.0000031956996 SCF= 39 Eeigen=-11297.9818522842961 (Hartree) NormRD= 0.0000015571457 SCF= 40 Eeigen=-11297.9815557219645 (Hartree) NormRD= 0.0000007587236 SCF= 41 Eeigen=-11297.9813471266953 (Hartree) NormRD= 0.0000003696804 SCF= 42 Eeigen=-11297.9812007469936 (Hartree) NormRD= 0.0000001801175 SCF= 43 Eeigen=-11297.9810982475028 (Hartree) NormRD= 0.0000000877546 SCF= 44 Eeigen=-11297.9810266182230 (Hartree) NormRD= 0.0000000427532 SCF= 45 Eeigen=-11297.9809766561921 (Hartree) NormRD= 0.0000000208281 SCF= 46 Eeigen=-11297.9809418690784 (Hartree) NormRD= 0.0000000101464 SCF= 47 Eeigen=-11297.9809176889848 (Hartree) NormRD= 0.0000000049426 SCF= 48 Eeigen=-11297.9809009089840 (Hartree) NormRD= 0.0000000024076 SCF= 49 Eeigen=-11297.9808892826204 (Hartree) NormRD= 0.0000000011727 SCF= 50 Eeigen=-11297.9808812393330 (Hartree) NormRD= 0.0000000005712 SCF= 51 Eeigen=-11297.9808756832172 (Hartree) NormRD= 0.0000000002782 SCF= 52 Eeigen=-11297.9808734941216 (Hartree) NormRD= 0.0000000001905 SCF= 53 Eeigen=-11297.9808729934048 (Hartree) NormRD= 0.0000000001726 SCF= 54 Eeigen=-11297.9808729027009 (Hartree) NormRD= 0.0000000001695 SCF= 55 Eeigen=-11297.9808728872013 (Hartree) NormRD= 0.0000000001689 SCF= 56 Eeigen=-11297.9808728773532 (Hartree) NormRD= 0.0000000001686 SCF= 57 Eeigen=-11297.9808728674907 (Hartree) NormRD= 0.0000000001683 SCF= 58 Eeigen=-11297.9808728576554 (Hartree) NormRD= 0.0000000001679 SCF= 59 Eeigen=-11297.9808728478365 (Hartree) NormRD= 0.0000000001676 SCF= 60 Eeigen=-11297.9808728379667 (Hartree) NormRD= 0.0000000001672 SCF= 61 Eeigen=-11297.9808728280641 (Hartree) NormRD= 0.0000000001669 SCF= 62 Eeigen=-11297.9808728183380 (Hartree) NormRD= 0.0000000001666 SCF= 63 Eeigen=-11297.9808728086082 (Hartree) NormRD= 0.0000000001662 SCF= 64 Eeigen=-11297.9808727987038 (Hartree) NormRD= 0.0000000001659 SCF= 65 Eeigen=-11297.9808727889831 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2857.3115660417034 n= 2 l= 0 -502.6201757498926 n= 2 l= 1 -438.5231376043769 n= 3 l= 0 -118.0478897419791 n= 3 l= 1 -99.3546627615503 n= 3 l= 2 -77.8618352501503 n= 4 l= 0 -25.2929125223361 n= 4 l= 1 -19.1322831191577 n= 4 l= 2 -11.2948781920806 n= 4 l= 3 -2.5435727371319 n= 5 l= 0 -3.7042278543347 n= 5 l= 1 -2.0759411743413 n= 5 l= 2 -0.2354558942483 n= 6 l= 0 -0.2149252215428 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11297.9808727889831 Ekin = 20480.3117588727146 EHart = 7179.4204546604615 Exc = -344.9016189903002 Eec = -45679.2586542924255 Etot = Ekin + EHart + Exc + Eec Etot = -18364.4280597495490 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.70255161636501 l mu 0 1 -0.25963045856850 l mu 0 2 0.03843406390848 l mu 0 3 0.24995391440745 l mu 0 4 0.57391576819589 l mu 1 0 -2.07313764891005 l mu 1 1 -0.03416978282905 l mu 1 2 0.12521143750925 l mu 1 3 0.37575339847481 l mu 1 4 0.73338302403179 l mu 2 0 -0.23288676057531 l mu 2 1 0.09353137407977 l mu 2 2 0.28420835387014 l mu 2 3 0.58202366118722 l mu 2 4 0.97904020375031 l mu 3 0 0.16656318093308 l mu 3 1 0.37292255782027 l mu 3 2 0.65277304462056 l mu 3 3 1.00224080271037 l mu 3 4 1.42548459920639 l mu 4 0 0.25407822003354 l mu 4 1 0.52105593854036 l mu 4 2 0.86918458400006 l mu 4 3 1.29696551102055 l mu 4 4 1.80256910944221 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5