*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name I8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 53 max.ocupied.N 5 total.electron 53.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.40000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4826.9947111639258 (Hartree) NormRD=35851.5925993621131 SCF= 2 Eeigen=-4824.5468186320586 (Hartree) NormRD=35815.2109760596868 SCF= 3 Eeigen=-4976.9450092477018 (Hartree) NormRD=12055.5287061028685 SCF= 4 Eeigen=-4824.5152462881197 (Hartree) NormRD=4115.0661546177353 SCF= 5 Eeigen=-4458.9550048818546 (Hartree) NormRD=1250.8778462701994 SCF= 6 Eeigen=-4445.7721476880815 (Hartree) NormRD=479.1351187273910 SCF= 7 Eeigen=-4390.3661233274497 (Hartree) NormRD=166.2746474464122 SCF= 8 Eeigen=-4368.8562049514685 (Hartree) NormRD= 57.9310160510041 SCF= 9 Eeigen=-4359.2455387243763 (Hartree) NormRD= 20.2247289333425 SCF= 10 Eeigen=-4354.5958149005128 (Hartree) NormRD= 7.0723656340401 SCF= 11 Eeigen=-4352.2211984558571 (Hartree) NormRD= 2.4767437040296 SCF= 12 Eeigen=-4350.9582221624378 (Hartree) NormRD= 0.8684472695787 SCF= 13 Eeigen=-4350.2667471220093 (Hartree) NormRD= 0.3049002452007 SCF= 14 Eeigen=-4349.8811000047572 (Hartree) NormRD= 0.1071833008880 SCF= 15 Eeigen=-4349.6625671309794 (Hartree) NormRD= 0.0377214346799 SCF= 16 Eeigen=-4349.5380462170997 (Hartree) NormRD= 0.0132899183426 SCF= 17 Eeigen=-4349.4663207911117 (Hartree) NormRD= 0.0046874117584 SCF= 18 Eeigen=-4349.4252893505336 (Hartree) NormRD= 0.0016549053099 SCF= 19 Eeigen=-4349.4013149398288 (Hartree) NormRD= 0.0005848164783 SCF= 20 Eeigen=-4349.3873131874852 (Hartree) NormRD= 0.0002068430699 SCF= 21 Eeigen=-4349.3791164039840 (Hartree) NormRD= 0.0000732161338 SCF= 22 Eeigen=-4349.3743047877133 (Hartree) NormRD= 0.0000259350379 SCF= 23 Eeigen=-4349.3714733264133 (Hartree) NormRD= 0.0000091928796 SCF= 24 Eeigen=-4349.3698036584083 (Hartree) NormRD= 0.0000032604082 SCF= 25 Eeigen=-4349.3688174284180 (Hartree) NormRD= 0.0000011569654 SCF= 26 Eeigen=-4349.3682341178828 (Hartree) NormRD= 0.0000004107432 SCF= 27 Eeigen=-4349.3678887681172 (Hartree) NormRD= 0.0000001458806 SCF= 28 Eeigen=-4349.3676841524111 (Hartree) NormRD= 0.0000000518296 SCF= 29 Eeigen=-4349.3675628586243 (Hartree) NormRD= 0.0000000184201 SCF= 30 Eeigen=-4349.3674909348738 (Hartree) NormRD= 0.0000000065481 SCF= 31 Eeigen=-4349.3674482801807 (Hartree) NormRD= 0.0000000023283 SCF= 32 Eeigen=-4349.3674229837297 (Hartree) NormRD= 0.0000000008280 SCF= 33 Eeigen=-4349.3674079835164 (Hartree) NormRD= 0.0000000002945 SCF= 34 Eeigen=-4349.3674006201845 (Hartree) NormRD= 0.0000000001306 SCF= 35 Eeigen=-4349.3673991829828 (Hartree) NormRD= 0.0000000001061 SCF= 36 Eeigen=-4349.3673990139960 (Hartree) NormRD= 0.0000000001034 SCF= 37 Eeigen=-4349.3673989963008 (Hartree) NormRD= 0.0000000001031 SCF= 38 Eeigen=-4349.3673989832305 (Hartree) NormRD= 0.0000000001029 SCF= 39 Eeigen=-4349.3673989701401 (Hartree) NormRD= 0.0000000001027 SCF= 40 Eeigen=-4349.3673989571216 (Hartree) NormRD= 0.0000000001025 SCF= 41 Eeigen=-4349.3673989440658 (Hartree) NormRD= 0.0000000001023 SCF= 42 Eeigen=-4349.3673989310337 (Hartree) NormRD= 0.0000000001021 SCF= 43 Eeigen=-4349.3673989180288 (Hartree) NormRD= 0.0000000001019 SCF= 44 Eeigen=-4349.3673989050330 (Hartree) NormRD= 0.0000000001017 SCF= 45 Eeigen=-4349.3673988920464 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1208.6678410591794 n= 2 l= 0 -186.8776538564111 n= 2 l= 1 -168.0483596493740 n= 3 l= 0 -37.6864812816194 n= 3 l= 1 -31.6170794268444 n= 3 l= 2 -22.2458039703996 n= 4 l= 0 -6.5971061257620 n= 4 l= 1 -4.6921973207606 n= 4 l= 2 -1.8494413466225 n= 5 l= 0 -0.6422131611055 n= 5 l= 1 -0.2653072743595 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4349.3673988920464 Ekin = 7472.6145600529944 EHart = 2819.1727703490869 Exc = -175.5480476411035 Eec = -17227.4855062039969 Etot = Ekin + EHart + Exc + Eec Etot = -7111.2462234430195 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.64115814001031 l mu 0 1 0.04057023658672 l mu 0 2 0.45471886935688 l mu 0 3 1.08739553802893 l mu 0 4 1.90697212945794 l mu 1 0 -0.26386366308173 l mu 1 1 0.14609914456272 l mu 1 2 0.60164218566420 l mu 1 3 1.26407772706504 l mu 1 4 2.10604500595591 l mu 2 0 -1.84270239426264 l mu 2 1 0.09875889003868 l mu 2 2 0.39663585725919 l mu 2 3 0.91129113640304 l mu 2 4 1.62708574646473 l mu 3 0 0.27763805984834 l mu 3 1 0.58046350419221 l mu 3 2 0.94465519301153 l mu 3 3 1.49077451362591 l mu 3 4 2.24383316547853 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5