*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo5.5 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 2.015 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 100 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 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 5.50000 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=-3289.6271121057430 (Hartree) NormRD=13556.0958667366940 SCF= 2 Eeigen=-2805.5514246153275 (Hartree) NormRD=12796.4476573680549 SCF= 3 Eeigen=-2794.8455706915379 (Hartree) NormRD=12389.4079301728107 SCF= 4 Eeigen=-2804.8129426910045 (Hartree) NormRD=4200.2948633380856 SCF= 5 Eeigen=-2548.3342397384754 (Hartree) NormRD=1302.5155736601530 SCF= 6 Eeigen=-2465.9263069972822 (Hartree) NormRD=444.8008481048219 SCF= 7 Eeigen=-2435.7041129031932 (Hartree) NormRD=152.1041389425744 SCF= 8 Eeigen=-2425.3644067973150 (Hartree) NormRD= 52.1709140104708 SCF= 9 Eeigen=-2421.1773104087047 (Hartree) NormRD= 17.9848276101774 SCF= 10 Eeigen=-2418.8390947921148 (Hartree) NormRD= 6.2337630153745 SCF= 11 Eeigen=-2417.3371502694240 (Hartree) NormRD= 2.1710460251828 SCF= 12 Eeigen=-2416.3680051636220 (Hartree) NormRD= 0.7590437099066 SCF= 13 Eeigen=-2415.7546836508973 (Hartree) NormRD= 0.2661728422119 SCF= 14 Eeigen=-2415.3729796790849 (Hartree) NormRD= 0.0935743971965 SCF= 15 Eeigen=-2415.1384084664473 (Hartree) NormRD= 0.0329668807126 SCF= 16 Eeigen=-2414.9951381455580 (Hartree) NormRD= 0.0116339180704 SCF= 17 Eeigen=-2414.9081171481253 (Hartree) NormRD= 0.0041161858317 SCF= 18 Eeigen=-2414.8558151878374 (Hartree) NormRD= 0.0014564466554 SCF= 19 Eeigen=-2414.8242609586673 (Hartree) NormRD= 0.0005158583572 SCF= 20 Eeigen=-2414.8052803629898 (Hartree) NormRD= 0.0001828616619 SCF= 21 Eeigen=-2414.7938806990055 (Hartree) NormRD= 0.0000648637989 SCF= 22 Eeigen=-2414.7870442105468 (Hartree) NormRD= 0.0000230203065 SCF= 23 Eeigen=-2414.7829490386084 (Hartree) NormRD= 0.0000081733309 SCF= 24 Eeigen=-2414.7804984146346 (Hartree) NormRD= 0.0000029028479 SCF= 25 Eeigen=-2414.7790332308691 (Hartree) NormRD= 0.0000010312202 SCF= 26 Eeigen=-2414.7781579415287 (Hartree) NormRD= 0.0000003663963 SCF= 27 Eeigen=-2414.7776354482830 (Hartree) NormRD= 0.0000001301964 SCF= 28 Eeigen=-2414.7773237753077 (Hartree) NormRD= 0.0000000462674 SCF= 29 Eeigen=-2414.7771379850465 (Hartree) NormRD= 0.0000000164423 SCF= 30 Eeigen=-2414.7770273059782 (Hartree) NormRD= 0.0000000058432 SCF= 31 Eeigen=-2414.7769614132526 (Hartree) NormRD= 0.0000000020765 SCF= 32 Eeigen=-2414.7769222076654 (Hartree) NormRD= 0.0000000007379 SCF= 33 Eeigen=-2414.7768988942944 (Hartree) NormRD= 0.0000000002622 SCF= 34 Eeigen=-2414.7768886707313 (Hartree) NormRD= 0.0000000001292 SCF= 35 Eeigen=-2414.7768867932778 (Hartree) NormRD= 0.0000000001098 SCF= 36 Eeigen=-2414.7768865697785 (Hartree) NormRD= 0.0000000001076 SCF= 37 Eeigen=-2414.7768865454827 (Hartree) NormRD= 0.0000000001073 SCF= 38 Eeigen=-2414.7768865233970 (Hartree) NormRD= 0.0000000001071 SCF= 39 Eeigen=-2414.7768865013159 (Hartree) NormRD= 0.0000000001069 SCF= 40 Eeigen=-2414.7768864792492 (Hartree) NormRD= 0.0000000001067 SCF= 41 Eeigen=-2414.7768864572222 (Hartree) NormRD= 0.0000000001065 SCF= 42 Eeigen=-2414.7768864352183 (Hartree) NormRD= 0.0000000001063 SCF= 43 Eeigen=-2414.7768864132281 (Hartree) NormRD= 0.0000000001060 SCF= 44 Eeigen=-2414.7768863912393 (Hartree) NormRD= 0.0000000001058 SCF= 45 Eeigen=-2414.7768863692913 (Hartree) NormRD= 0.0000000001056 SCF= 46 Eeigen=-2414.7768863473775 (Hartree) NormRD= 0.0000000001054 SCF= 47 Eeigen=-2414.7768863254860 (Hartree) NormRD= 0.0000000001052 SCF= 48 Eeigen=-2414.7768863035740 (Hartree) NormRD= 0.0000000001050 SCF= 49 Eeigen=-2414.7768862817356 (Hartree) NormRD= 0.0000000001048 SCF= 50 Eeigen=-2414.7768862599255 (Hartree) NormRD= 0.0000000001046 SCF= 51 Eeigen=-2414.7768862380844 (Hartree) NormRD= 0.0000000001043 SCF= 52 Eeigen=-2414.7768862163157 (Hartree) NormRD= 0.0000000001041 SCF= 53 Eeigen=-2414.7768861945347 (Hartree) NormRD= 0.0000000001039 SCF= 54 Eeigen=-2414.7768861728005 (Hartree) NormRD= 0.0000000001037 SCF= 55 Eeigen=-2414.7768861510963 (Hartree) NormRD= 0.0000000001035 SCF= 56 Eeigen=-2414.7768861293762 (Hartree) NormRD= 0.0000000001033 SCF= 57 Eeigen=-2414.7768861076793 (Hartree) NormRD= 0.0000000001031 SCF= 58 Eeigen=-2414.7768860860356 (Hartree) NormRD= 0.0000000001029 SCF= 59 Eeigen=-2414.7768860643714 (Hartree) NormRD= 0.0000000001027 SCF= 60 Eeigen=-2414.7768860427555 (Hartree) NormRD= 0.0000000001025 SCF= 61 Eeigen=-2414.7768860211991 (Hartree) NormRD= 0.0000000001023 SCF= 62 Eeigen=-2414.7768859996390 (Hartree) NormRD= 0.0000000001021 SCF= 63 Eeigen=-2414.7768859780381 (Hartree) NormRD= 0.0000000001018 SCF= 64 Eeigen=-2414.7768859565613 (Hartree) NormRD= 0.0000000001016 SCF= 65 Eeigen=-2414.7768859350472 (Hartree) NormRD= 0.0000000001014 SCF= 66 Eeigen=-2414.7768859135740 (Hartree) NormRD= 0.0000000001012 SCF= 67 Eeigen=-2414.7768858921063 (Hartree) NormRD= 0.0000000001010 SCF= 68 Eeigen=-2414.7768858706709 (Hartree) NormRD= 0.0000000001008 SCF= 69 Eeigen=-2414.7768858492609 (Hartree) NormRD= 0.0000000001006 SCF= 70 Eeigen=-2414.7768858278646 (Hartree) NormRD= 0.0000000001004 SCF= 71 Eeigen=-2414.7768858064883 (Hartree) NormRD= 0.0000000001002 SCF= 72 Eeigen=-2414.7768857851333 (Hartree) NormRD= 0.0000000001000 SCF= 73 Eeigen=-2414.7768857638011 (Hartree) NormRD= 0.0000000000998 SCF= 74 Eeigen=-2414.7768857425135 (Hartree) NormRD= 0.0000000000996 SCF= 75 Eeigen=-2414.7768857212059 (Hartree) NormRD= 0.0000000000994 SCF= 76 Eeigen=-2414.7768856999091 (Hartree) NormRD= 0.0000000000992 SCF= 77 Eeigen=-2414.7768856786920 (Hartree) NormRD= 0.0000000000990 SCF= 78 Eeigen=-2414.7768856574476 (Hartree) NormRD= 0.0000000000988 SCF= 79 Eeigen=-2414.7768856362391 (Hartree) NormRD= 0.0000000000986 SCF= 80 Eeigen=-2414.7768856151038 (Hartree) NormRD= 0.0000000000984 SCF= 81 Eeigen=-2414.7768855939030 (Hartree) NormRD= 0.0000000000982 SCF= 82 Eeigen=-2414.7768855728091 (Hartree) NormRD= 0.0000000000980 SCF= 83 Eeigen=-2414.7768855516579 (Hartree) NormRD= 0.0000000000978 SCF= 84 Eeigen=-2414.7768855306017 (Hartree) NormRD= 0.0000000000976 SCF= 85 Eeigen=-2414.7768855094928 (Hartree) NormRD= 0.0000000000974 SCF= 86 Eeigen=-2414.7768854884725 (Hartree) NormRD= 0.0000000000972 SCF= 87 Eeigen=-2414.7768854674455 (Hartree) NormRD= 0.0000000000970 SCF= 88 Eeigen=-2414.7768854464143 (Hartree) NormRD= 0.0000000000968 SCF= 89 Eeigen=-2414.7768854254377 (Hartree) NormRD= 0.0000000000966 SCF= 90 Eeigen=-2414.7768854044771 (Hartree) NormRD= 0.0000000000964 SCF= 91 Eeigen=-2414.7768853835491 (Hartree) NormRD= 0.0000000000962 SCF= 92 Eeigen=-2414.7768853626244 (Hartree) NormRD= 0.0000000000961 SCF= 93 Eeigen=-2414.7768853417133 (Hartree) NormRD= 0.0000000000959 SCF= 94 Eeigen=-2414.7768853208058 (Hartree) NormRD= 0.0000000000957 SCF= 95 Eeigen=-2414.7768852999911 (Hartree) NormRD= 0.0000000000955 SCF= 96 Eeigen=-2414.7768852791460 (Hartree) NormRD= 0.0000000000953 SCF= 97 Eeigen=-2414.7768852583354 (Hartree) NormRD= 0.0000000000951 SCF= 98 Eeigen=-2414.7768852375411 (Hartree) NormRD= 0.0000000000949 SCF= 99 Eeigen=-2414.7768852167510 (Hartree) NormRD= 0.0000000000947 SCF= 100 Eeigen=-2414.7768851960109 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -723.9705174753144 n= 2 l= 0 -102.3230776846725 n= 2 l= 1 -91.8944875616541 n= 3 l= 0 -17.3038973909002 n= 3 l= 1 -13.8614609827618 n= 3 l= 2 -8.0192931720133 n= 4 l= 0 -2.2570659153327 n= 4 l= 1 -1.3320738212309 n= 4 l= 2 -0.0594297840477 n= 5 l= 0 -0.0495534293193 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2414.7768851960109 Ekin = 4145.2087532738424 EHart = 1663.4184411366393 Exc = -119.4146527630120 Eec = -9728.5293836482615 Etot = Ekin + EHart + Exc + Eec Etot = -4039.3168420007919 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.25590432206621 l mu 0 1 -0.05896693175790 l mu 0 2 0.73373764082686 l mu 0 3 1.96699803104605 l mu 0 4 3.55908383598469 l mu 1 0 -1.32932424601378 l mu 1 1 0.14028724012330 l mu 1 2 0.99928266581815 l mu 1 3 2.32123024942805 l mu 1 4 4.04191089890246 l mu 2 0 -0.05744107669017 l mu 2 1 0.51923252186124 l mu 2 2 1.50176916329029 l mu 2 3 2.89536126189157 l mu 2 4 4.68191731650164 l mu 3 0 0.58074220096040 l mu 3 1 1.34321973759766 l mu 3 2 2.44829673096260 l mu 3 3 3.98155389265610 l mu 3 4 5.94820903611487 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5