*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Po10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 84 max.ocupied.N 6 total.electron 84.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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 10.00000 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=-18258.3354081885991 (Hartree) NormRD=304486.6735774027184 SCF= 2 Eeigen=-15310.2525552279731 (Hartree) NormRD=317780.5137856624206 SCF= 3 Eeigen=-14733.1990449990844 (Hartree) NormRD=292564.0038576067891 SCF= 4 Eeigen=-14739.8291559571262 (Hartree) NormRD=284943.0544679158484 SCF= 5 Eeigen=-15118.2281604685413 (Hartree) NormRD=133835.3907098226773 SCF= 6 Eeigen=-14520.7500889939874 (Hartree) NormRD=60479.2457265265184 SCF= 7 Eeigen=-14043.0877212942814 (Hartree) NormRD=28864.4522082667863 SCF= 8 Eeigen=-13869.8743380552660 (Hartree) NormRD=13639.9713973648595 SCF= 9 Eeigen=-13782.5454235969992 (Hartree) NormRD=6451.7088907299121 SCF= 10 Eeigen=-13742.6930278171149 (Hartree) NormRD=3059.9978878239717 SCF= 11 Eeigen=-13727.3062290362541 (Hartree) NormRD=1455.4265949926248 SCF= 12 Eeigen=-13723.0537236161726 (Hartree) NormRD=694.2027740458326 SCF= 13 Eeigen=-13723.1359868041964 (Hartree) NormRD=332.0325330910231 SCF= 14 Eeigen=-13724.5097731292572 (Hartree) NormRD=159.2301475917694 SCF= 15 Eeigen=-13725.9911122640933 (Hartree) NormRD= 76.5464364443276 SCF= 16 Eeigen=-13727.1974324805833 (Hartree) NormRD= 36.8786518597564 SCF= 17 Eeigen=-13728.0653691946700 (Hartree) NormRD= 17.8007442099084 SCF= 18 Eeigen=-13728.6426089734377 (Hartree) NormRD= 8.6064177303013 SCF= 19 Eeigen=-13729.0038223319043 (Hartree) NormRD= 4.1671225613581 SCF= 20 Eeigen=-13729.2186570769336 (Hartree) NormRD= 2.0201444025751 SCF= 21 Eeigen=-13729.3394291602872 (Hartree) NormRD= 0.9803389185067 SCF= 22 Eeigen=-13729.4021196207468 (Hartree) NormRD= 0.4762992493102 SCF= 23 Eeigen=-13729.4312334989772 (Hartree) NormRD= 0.2315149510310 SCF= 24 Eeigen=-13729.4414906603761 (Hartree) NormRD= 0.1126030538044 SCF= 25 Eeigen=-13729.4422606011885 (Hartree) NormRD= 0.0547956720379 SCF= 26 Eeigen=-13729.4382599741784 (Hartree) NormRD= 0.0266764801969 SCF= 27 Eeigen=-13729.4325404660703 (Hartree) NormRD= 0.0129916245693 SCF= 28 Eeigen=-13729.4266536287323 (Hartree) NormRD= 0.0063288119667 SCF= 29 Eeigen=-13729.4213172926866 (Hartree) NormRD= 0.0030837563070 SCF= 30 Eeigen=-13729.4167979898975 (Hartree) NormRD= 0.0015028513177 SCF= 31 Eeigen=-13729.4131298422944 (Hartree) NormRD= 0.0007325077675 SCF= 32 Eeigen=-13729.4102379549040 (Hartree) NormRD= 0.0003570701833 SCF= 33 Eeigen=-13729.4080058807249 (Hartree) NormRD= 0.0001740713602 SCF= 34 Eeigen=-13729.4063106531321 (Hartree) NormRD= 0.0000848638503 SCF= 35 Eeigen=-13729.4050393941161 (Hartree) NormRD= 0.0000413743186 SCF= 36 Eeigen=-13729.4040957927900 (Hartree) NormRD= 0.0000201717807 SCF= 37 Eeigen=-13729.4034012915690 (Hartree) NormRD= 0.0000098346003 SCF= 38 Eeigen=-13729.4028937414841 (Hartree) NormRD= 0.0000047947198 SCF= 39 Eeigen=-13729.4025250484083 (Hartree) NormRD= 0.0000023375432 SCF= 40 Eeigen=-13729.4022586123629 (Hartree) NormRD= 0.0000011395743 SCF= 41 Eeigen=-13729.4020669426045 (Hartree) NormRD= 0.0000005555326 SCF= 42 Eeigen=-13729.4019296069000 (Hartree) NormRD= 0.0000002708060 SCF= 43 Eeigen=-13729.4018315501817 (Hartree) NormRD= 0.0000001320041 SCF= 44 Eeigen=-13729.4017617596655 (Hartree) NormRD= 0.0000000643421 SCF= 45 Eeigen=-13729.4017122287332 (Hartree) NormRD= 0.0000000313604 SCF= 46 Eeigen=-13729.4016771669994 (Hartree) NormRD= 0.0000000152843 SCF= 47 Eeigen=-13729.4016524063281 (Hartree) NormRD= 0.0000000074488 SCF= 48 Eeigen=-13729.4016349581034 (Hartree) NormRD= 0.0000000036300 SCF= 49 Eeigen=-13729.4016226877739 (Hartree) NormRD= 0.0000000017689 SCF= 50 Eeigen=-13729.4016140747062 (Hartree) NormRD= 0.0000000008619 SCF= 51 Eeigen=-13729.4016080394449 (Hartree) NormRD= 0.0000000004200 SCF= 52 Eeigen=-13729.4016044004693 (Hartree) NormRD= 0.0000000002298 SCF= 53 Eeigen=-13729.4016032693598 (Hartree) NormRD= 0.0000000001823 SCF= 54 Eeigen=-13729.4016030379007 (Hartree) NormRD= 0.0000000001733 SCF= 55 Eeigen=-13729.4016029967133 (Hartree) NormRD= 0.0000000001717 SCF= 56 Eeigen=-13729.4016029877203 (Hartree) NormRD= 0.0000000001713 SCF= 57 Eeigen=-13729.4016029787581 (Hartree) NormRD= 0.0000000001710 SCF= 58 Eeigen=-13729.4016029697796 (Hartree) NormRD= 0.0000000001706 SCF= 59 Eeigen=-13729.4016029607592 (Hartree) NormRD= 0.0000000001703 SCF= 60 Eeigen=-13729.4016029518407 (Hartree) NormRD= 0.0000000001700 SCF= 61 Eeigen=-13729.4016029428403 (Hartree) NormRD= 0.0000000001696 SCF= 62 Eeigen=-13729.4016029338654 (Hartree) NormRD= 0.0000000001693 SCF= 63 Eeigen=-13729.4016029249706 (Hartree) NormRD= 0.0000000001689 SCF= 64 Eeigen=-13729.4016029160794 (Hartree) NormRD= 0.0000000001686 SCF= 65 Eeigen=-13729.4016029071354 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3388.3313882070315 n= 2 l= 0 -612.4369595542166 n= 2 l= 1 -527.2590930285878 n= 3 l= 0 -148.6601152122926 n= 3 l= 1 -124.3369348231192 n= 3 l= 2 -98.5348458104728 n= 4 l= 0 -34.4855906480283 n= 4 l= 1 -26.4679215487194 n= 4 l= 2 -16.8920469403084 n= 4 l= 3 -6.3209523370017 n= 5 l= 0 -6.2320629892365 n= 5 l= 1 -3.9216590306098 n= 5 l= 2 -1.2335805793941 n= 6 l= 0 -0.6181550165485 n= 6 l= 1 -0.2153357616077 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13729.4016029071354 Ekin = 25114.0497874424145 EHart = 8509.6375182182765 Exc = -392.2479684750767 Eec = -55341.9006458652802 Etot = Ekin + EHart + Exc + Eec Etot = -22110.4613086796671 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.61658065537150 l mu 0 1 -0.00459374152826 l mu 0 2 0.23891698872587 l mu 0 3 0.62168759609900 l mu 0 4 1.13109350764911 l mu 1 0 -3.91552268729995 l mu 1 1 -0.23069070842731 l mu 1 2 0.07385029737330 l mu 1 3 0.34771116034037 l mu 1 4 0.75915500458624 l mu 2 0 -1.22938293040529 l mu 2 1 0.06630197544764 l mu 2 2 0.25980053914008 l mu 2 3 0.58965677287763 l mu 2 4 1.04765813194406 l mu 3 0 0.17929440415464 l mu 3 1 0.39397811844731 l mu 3 2 0.67110773594211 l mu 3 3 1.04152273724155 l mu 3 4 1.53121270242106 l mu 4 0 0.29250539497629 l mu 4 1 0.60468400925298 l mu 4 2 1.01136970347914 l mu 4 3 1.51145073681807 l mu 4 4 2.10768905506867 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5