*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Dy8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 66 max.ocupied.N 6 total.electron 66.0000 valence.electron 20.0000 <<< 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.80000 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=-8474.9346646490885 (Hartree) NormRD=100102.1749341878021 SCF= 2 Eeigen=-8182.4823940522165 (Hartree) NormRD=95867.6839080169739 SCF= 3 Eeigen=-8174.9191108338428 (Hartree) NormRD=91083.2953975575510 SCF= 4 Eeigen=-8239.1300068888049 (Hartree) NormRD=30784.4166190074757 SCF= 5 Eeigen=-7775.4985157448200 (Hartree) NormRD=9519.0944072269704 SCF= 6 Eeigen=-7530.5189314081899 (Hartree) NormRD=3231.8956189073961 SCF= 7 Eeigen=-7476.9290587775804 (Hartree) NormRD=1099.7092831740865 SCF= 8 Eeigen=-7478.5022921353957 (Hartree) NormRD=376.6088325541607 SCF= 9 Eeigen=-7476.6056460752970 (Hartree) NormRD=130.3545351659548 SCF= 10 Eeigen=-7475.7707686719841 (Hartree) NormRD= 45.4548871672318 SCF= 11 Eeigen=-7474.4447542022890 (Hartree) NormRD= 15.9372995532299 SCF= 12 Eeigen=-7473.7354397264726 (Hartree) NormRD= 5.6101979747369 SCF= 13 Eeigen=-7473.0649971951298 (Hartree) NormRD= 1.9804568985198 SCF= 14 Eeigen=-7472.7309851825903 (Hartree) NormRD= 0.7006508080873 SCF= 15 Eeigen=-7472.4500463125942 (Hartree) NormRD= 0.2482786966015 SCF= 16 Eeigen=-7472.3180091061558 (Hartree) NormRD= 0.0880972924694 SCF= 17 Eeigen=-7472.2096676084584 (Hartree) NormRD= 0.0313165623256 SCF= 18 Eeigen=-7472.1618304788954 (Hartree) NormRD= 0.0111319238889 SCF= 19 Eeigen=-7472.1219449341870 (Hartree) NormRD= 0.0039589837261 SCF= 20 Eeigen=-7472.1053400628689 (Hartree) NormRD= 0.0014088607333 SCF= 21 Eeigen=-7472.0909424382762 (Hartree) NormRD= 0.0005014702475 SCF= 22 Eeigen=-7472.0854103856163 (Hartree) NormRD= 0.0001785785653 SCF= 23 Eeigen=-7472.0802949353747 (Hartree) NormRD= 0.0000635941779 SCF= 24 Eeigen=-7472.0785185504901 (Hartree) NormRD= 0.0000226559124 SCF= 25 Eeigen=-7472.0767194810178 (Hartree) NormRD= 0.0000080701278 SCF= 26 Eeigen=-7472.0761743029343 (Hartree) NormRD= 0.0000028757318 SCF= 27 Eeigen=-7472.0755452893636 (Hartree) NormRD= 0.0000010244524 SCF= 28 Eeigen=-7472.0753878995793 (Hartree) NormRD= 0.0000003651028 SCF= 29 Eeigen=-7472.0751687445800 (Hartree) NormRD= 0.0000001300644 SCF= 30 Eeigen=-7472.0751276712435 (Hartree) NormRD= 0.0000000463561 SCF= 31 Eeigen=-7472.0750514247129 (Hartree) NormRD= 0.0000000165128 SCF= 32 Eeigen=-7472.0750428027841 (Hartree) NormRD= 0.0000000058854 SCF= 33 Eeigen=-7472.0750162677559 (Hartree) NormRD= 0.0000000020962 SCF= 34 Eeigen=-7472.0750155866253 (Hartree) NormRD= 0.0000000007471 SCF= 35 Eeigen=-7472.0750063343885 (Hartree) NormRD= 0.0000000002661 SCF= 36 Eeigen=-7472.0750068610569 (Hartree) NormRD= 0.0000000001300 SCF= 37 Eeigen=-7472.0750064156882 (Hartree) NormRD= 0.0000000001100 SCF= 38 Eeigen=-7472.0750063674968 (Hartree) NormRD= 0.0000000001077 SCF= 39 Eeigen=-7472.0750063622972 (Hartree) NormRD= 0.0000000001074 SCF= 40 Eeigen=-7472.0750063577334 (Hartree) NormRD= 0.0000000001072 SCF= 41 Eeigen=-7472.0750063531950 (Hartree) NormRD= 0.0000000001070 SCF= 42 Eeigen=-7472.0750063486748 (Hartree) NormRD= 0.0000000001068 SCF= 43 Eeigen=-7472.0750063441355 (Hartree) NormRD= 0.0000000001066 SCF= 44 Eeigen=-7472.0750063396208 (Hartree) NormRD= 0.0000000001064 SCF= 45 Eeigen=-7472.0750063350824 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1962.1912275395075 n= 2 l= 0 -327.0742396415089 n= 2 l= 1 -291.2234979954654 n= 3 l= 0 -72.7668828807936 n= 3 l= 1 -61.7883709262963 n= 3 l= 2 -47.0616395736009 n= 4 l= 0 -14.3391140565586 n= 4 l= 1 -10.7176791009242 n= 4 l= 2 -5.6196701792325 n= 4 l= 3 -0.0827956516019 n= 5 l= 0 -1.7701885890863 n= 5 l= 1 -0.9222300442429 n= 6 l= 0 -0.1199892371236 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7472.0750063350824 Ekin = 13117.5070260009652 EHart = 4752.4753237062578 Exc = -255.7479743599961 Eec = -29755.1443405386635 Etot = Ekin + EHart + Exc + Eec Etot = -12140.9099651914366 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.76887342782108 l mu 0 1 -0.12216896961515 l mu 0 2 0.23389380127659 l mu 0 3 0.78479941219995 l mu 0 4 1.53868504648372 l mu 1 0 -0.92043004118632 l mu 1 1 0.00426646192463 l mu 1 2 0.38045025454499 l mu 1 3 0.97218120351151 l mu 1 4 1.76079822259893 l mu 2 0 -0.02556204588876 l mu 2 1 0.22927826947543 l mu 2 2 0.68317325677893 l mu 2 3 1.33286272979747 l mu 2 4 2.16678179844823 l mu 3 0 -0.06771700044375 l mu 3 1 0.25469097455463 l mu 3 2 0.65963589130985 l mu 3 3 1.24273949591605 l mu 3 4 2.02237185344825 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5