*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ac11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 89 max.ocupied.N 7 total.electron 89.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.565 grid.num 14000 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 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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=-21835.5261032683193 (Hartree) NormRD=388759.0338705452159 SCF= 2 Eeigen=-17782.2592403205708 (Hartree) NormRD=401876.4539236535784 SCF= 3 Eeigen=-16833.9177005900674 (Hartree) NormRD=370652.5655256414320 SCF= 4 Eeigen=-16845.9308421355381 (Hartree) NormRD=360752.9168901282828 SCF= 5 Eeigen=-17331.6880838653378 (Hartree) NormRD=168249.1012399157626 SCF= 6 Eeigen=-16773.7165344050045 (Hartree) NormRD=77625.6147646366298 SCF= 7 Eeigen=-16415.2713545139595 (Hartree) NormRD=36397.6587500914029 SCF= 8 Eeigen=-16158.2859040517833 (Hartree) NormRD=17210.7152593856117 SCF= 9 Eeigen=-16026.1741753425067 (Hartree) NormRD=8151.0563392084632 SCF= 10 Eeigen=-15964.5840475348341 (Hartree) NormRD=3867.7226273263441 SCF= 11 Eeigen=-15939.5220064876848 (Hartree) NormRD=1839.2427579440141 SCF= 12 Eeigen=-15931.6999474770691 (Hartree) NormRD=876.7061482209475 SCF= 13 Eeigen=-15931.1308178782783 (Hartree) NormRD=418.9272138668430 SCF= 14 Eeigen=-15933.0776483405498 (Hartree) NormRD=200.6685119691480 SCF= 15 Eeigen=-15935.4989300051275 (Hartree) NormRD= 96.3443342884415 SCF= 16 Eeigen=-15937.6297283801323 (Hartree) NormRD= 46.3564790716232 SCF= 17 Eeigen=-15939.2724946865746 (Hartree) NormRD= 22.3473289219833 SCF= 18 Eeigen=-15940.4506657847978 (Hartree) NormRD= 10.7915989260063 SCF= 19 Eeigen=-15941.2576033418227 (Hartree) NormRD= 5.2195744612496 SCF= 20 Eeigen=-15941.7936795987735 (Hartree) NormRD= 2.5277377376740 SCF= 21 Eeigen=-15942.1418063307774 (Hartree) NormRD= 1.2255132531046 SCF= 22 Eeigen=-15942.3638898879508 (Hartree) NormRD= 0.5947601575294 SCF= 23 Eeigen=-15942.5042995731801 (Hartree) NormRD= 0.2888819603301 SCF= 24 Eeigen=-15942.5916397956735 (Hartree) NormRD= 0.1404130107515 SCF= 25 Eeigen=-15942.6456909887384 (Hartree) NormRD= 0.0682897894674 SCF= 26 Eeigen=-15942.6788097041153 (Hartree) NormRD= 0.0332295008070 SCF= 27 Eeigen=-15942.6988897303563 (Hartree) NormRD= 0.0161761434586 SCF= 28 Eeigen=-15942.7109279829074 (Hartree) NormRD= 0.0078773038372 SCF= 29 Eeigen=-15942.7180527044184 (Hartree) NormRD= 0.0038371089547 SCF= 30 Eeigen=-15942.7221977102490 (Hartree) NormRD= 0.0018695234236 SCF= 31 Eeigen=-15942.7245623302551 (Hartree) NormRD= 0.0009110400260 SCF= 32 Eeigen=-15942.7258744365608 (Hartree) NormRD= 0.0004440237370 SCF= 33 Eeigen=-15942.7265745269433 (Hartree) NormRD= 0.0002164322514 SCF= 34 Eeigen=-15942.7269217113644 (Hartree) NormRD= 0.0001055047395 SCF= 35 Eeigen=-15942.7270785280543 (Hartree) NormRD= 0.0000514334114 SCF= 36 Eeigen=-15942.7271339548734 (Hartree) NormRD= 0.0000250745284 SCF= 37 Eeigen=-15942.7271387758756 (Hartree) NormRD= 0.0000122243700 SCF= 38 Eeigen=-15942.7271210896797 (Hartree) NormRD= 0.0000059596386 SCF= 39 Eeigen=-15942.7270957835644 (Hartree) NormRD= 0.0000029054115 SCF= 40 Eeigen=-15942.7270702294991 (Hartree) NormRD= 0.0000014163974 SCF= 41 Eeigen=-15942.7270476573922 (Hartree) NormRD= 0.0000006904762 SCF= 42 Eeigen=-15942.7270291116638 (Hartree) NormRD= 0.0000003365854 SCF= 43 Eeigen=-15942.7270145634120 (Hartree) NormRD= 0.0000001640675 SCF= 44 Eeigen=-15942.7270035199090 (Hartree) NormRD= 0.0000000799704 SCF= 45 Eeigen=-15942.7269953438918 (Hartree) NormRD= 0.0000000389774 SCF= 46 Eeigen=-15942.7269894148922 (Hartree) NormRD= 0.0000000189965 SCF= 47 Eeigen=-15942.7269851899127 (Hartree) NormRD= 0.0000000092578 SCF= 48 Eeigen=-15942.7269822272065 (Hartree) NormRD= 0.0000000045115 SCF= 49 Eeigen=-15942.7269801806397 (Hartree) NormRD= 0.0000000021984 SCF= 50 Eeigen=-15942.7269787885725 (Hartree) NormRD= 0.0000000010712 SCF= 51 Eeigen=-15942.7269778564259 (Hartree) NormRD= 0.0000000005219 SCF= 52 Eeigen=-15942.7269772433192 (Hartree) NormRD= 0.0000000002543 SCF= 53 Eeigen=-15942.7269770368384 (Hartree) NormRD= 0.0000000001804 SCF= 54 Eeigen=-15942.7269769944924 (Hartree) NormRD= 0.0000000001663 SCF= 55 Eeigen=-15942.7269769872455 (Hartree) NormRD= 0.0000000001639 SCF= 56 Eeigen=-15942.7269769860086 (Hartree) NormRD= 0.0000000001635 SCF= 57 Eeigen=-15942.7269769847844 (Hartree) NormRD= 0.0000000001631 SCF= 58 Eeigen=-15942.7269769840532 (Hartree) NormRD= 0.0000000001628 SCF= 59 Eeigen=-15942.7269769828181 (Hartree) NormRD= 0.0000000001625 SCF= 60 Eeigen=-15942.7269769820705 (Hartree) NormRD= 0.0000000001622 SCF= 61 Eeigen=-15942.7269769810882 (Hartree) NormRD= 0.0000000001618 SCF= 62 Eeigen=-15942.7269769800787 (Hartree) NormRD= 0.0000000001615 SCF= 63 Eeigen=-15942.7269769793493 (Hartree) NormRD= 0.0000000001612 SCF= 64 Eeigen=-15942.7269769778504 (Hartree) NormRD= 0.0000000001609 SCF= 65 Eeigen=-15942.7269769772993 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3828.4653720131473 n= 2 l= 0 -708.9480621826694 n= 2 l= 1 -609.7356132801176 n= 3 l= 0 -177.0102104687413 n= 3 l= 1 -148.6915648656806 n= 3 l= 2 -118.7660249486344 n= 4 l= 0 -43.8681163129862 n= 4 l= 1 -34.4081319488803 n= 4 l= 2 -23.1804713779416 n= 4 l= 3 -11.0403484895661 n= 5 l= 0 -9.3921628869302 n= 5 l= 1 -6.4694695652915 n= 5 l= 2 -2.9716650864821 n= 6 l= 0 -1.4489734929796 n= 6 l= 1 -0.7516594235030 n= 6 l= 2 -0.0890058217693 n= 7 l= 0 -0.1435244776391 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -15942.7269769772993 Ekin = 28930.1571572867397 EHart = 9649.5687707044035 Exc = -431.5933844839545 Eec = -63598.8739949428491 Etot = Ekin + EHart + Exc + Eec Etot = -25450.7414514356606 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.44764661835297 l mu 0 1 -0.14477068424718 l mu 0 2 0.06975928061631 l mu 0 3 0.34192029839339 l mu 0 4 0.72818110605338 l mu 1 0 -0.74979109045019 l mu 1 1 -0.03877486511199 l mu 1 2 0.15544743512360 l mu 1 3 0.45685436193122 l mu 1 4 0.86716376157556 l mu 2 0 -2.96575026906457 l mu 2 1 -0.08930864349321 l mu 2 2 0.08995452303429 l mu 2 3 0.32584608027836 l mu 2 4 0.67039767086556 l mu 3 0 -0.00424336309517 l mu 3 1 0.12687998406150 l mu 3 2 0.33617080077219 l mu 3 3 0.63915933059976 l mu 3 4 1.03453538579321 l mu 4 0 0.21040906716740 l mu 4 1 0.45376468024630 l mu 4 2 0.77292295152911 l mu 4 3 1.16585708087357 l mu 4 4 1.63917587743084 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5