*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 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 3.90000 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 7.00000 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=-7669.0672960026395 (Hartree) NormRD=83384.9988847589411 SCF= 2 Eeigen=-7573.1031106773207 (Hartree) NormRD=83271.4298852002103 SCF= 3 Eeigen=-7840.4487450383976 (Hartree) NormRD=27883.2142498861140 SCF= 4 Eeigen=-7581.4824181395825 (Hartree) NormRD=9237.9953436347187 SCF= 5 Eeigen=-6963.0943933990011 (Hartree) NormRD=2951.7830949518434 SCF= 6 Eeigen=-7029.6914917548429 (Hartree) NormRD=1007.7290701777142 SCF= 7 Eeigen=-6983.8731859917252 (Hartree) NormRD=351.0896788292563 SCF= 8 Eeigen=-6972.0440414548384 (Hartree) NormRD=122.4601288218413 SCF= 9 Eeigen=-6964.5115572723353 (Hartree) NormRD= 42.8713197989756 SCF= 10 Eeigen=-6960.6372682060883 (Hartree) NormRD= 15.0480224585463 SCF= 11 Eeigen=-6958.4527081999840 (Hartree) NormRD= 5.2935444571525 SCF= 12 Eeigen=-6957.2290074066077 (Hartree) NormRD= 1.8653394676272 SCF= 13 Eeigen=-6956.5300602709403 (Hartree) NormRD= 0.6583155492625 SCF= 14 Eeigen=-6956.1280532398387 (Hartree) NormRD= 0.2327194586346 SCF= 15 Eeigen=-6955.8952281456513 (Hartree) NormRD= 0.0823318800275 SCF= 16 Eeigen=-6955.7593820124912 (Hartree) NormRD= 0.0291564855446 SCF= 17 Eeigen=-6955.6799147473894 (Hartree) NormRD= 0.0103353408535 SCF= 18 Eeigen=-6955.6325088601825 (Hartree) NormRD= 0.0036660046499 SCF= 19 Eeigen=-6955.6048144305987 (Hartree) NormRD= 0.0013011911368 SCF= 20 Eeigen=-6955.5884327816020 (Hartree) NormRD= 0.0004620951262 SCF= 21 Eeigen=-6955.5787586496044 (Hartree) NormRD= 0.0001641834750 SCF= 22 Eeigen=-6955.5730411175728 (Hartree) NormRD= 0.0000583589320 SCF= 23 Eeigen=-6955.5696548789547 (Hartree) NormRD= 0.0000207509255 SCF= 24 Eeigen=-6955.5676500068903 (Hartree) NormRD= 0.0000073806819 SCF= 25 Eeigen=-6955.5664626680045 (Hartree) NormRD= 0.0000026258124 SCF= 26 Eeigen=-6955.5657596190822 (Hartree) NormRD= 0.0000009343745 SCF= 27 Eeigen=-6955.5653434438591 (Hartree) NormRD= 0.0000003325632 SCF= 28 Eeigen=-6955.5650908119351 (Hartree) NormRD= 0.0000001183655 SCF= 29 Eeigen=-6955.5649498871271 (Hartree) NormRD= 0.0000000421377 SCF= 30 Eeigen=-6955.5648642750721 (Hartree) NormRD= 0.0000000150019 SCF= 31 Eeigen=-6955.5648140678031 (Hartree) NormRD= 0.0000000053414 SCF= 32 Eeigen=-6955.5647843594425 (Hartree) NormRD= 0.0000000019019 SCF= 33 Eeigen=-6955.5647668531328 (Hartree) NormRD= 0.0000000006772 SCF= 34 Eeigen=-6955.5647565407071 (Hartree) NormRD= 0.0000000002411 SCF= 35 Eeigen=-6955.5647524331916 (Hartree) NormRD= 0.0000000001274 SCF= 36 Eeigen=-6955.5647517194757 (Hartree) NormRD= 0.0000000001112 SCF= 37 Eeigen=-6955.5647516346880 (Hartree) NormRD= 0.0000000001093 SCF= 38 Eeigen=-6955.5647516245772 (Hartree) NormRD= 0.0000000001091 SCF= 39 Eeigen=-6955.5647516145200 (Hartree) NormRD= 0.0000000001089 SCF= 40 Eeigen=-6955.5647516044082 (Hartree) NormRD= 0.0000000001087 SCF= 41 Eeigen=-6955.5647515943383 (Hartree) NormRD= 0.0000000001084 SCF= 42 Eeigen=-6955.5647515842866 (Hartree) NormRD= 0.0000000001082 SCF= 43 Eeigen=-6955.5647515742221 (Hartree) NormRD= 0.0000000001080 SCF= 44 Eeigen=-6955.5647515641776 (Hartree) NormRD= 0.0000000001078 SCF= 45 Eeigen=-6955.5647515541623 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1832.8395290585645 n= 2 l= 0 -302.8827135672040 n= 2 l= 1 -270.3797397580529 n= 3 l= 0 -67.0856539374950 n= 3 l= 1 -57.0450579706997 n= 3 l= 2 -43.2500381958669 n= 4 l= 0 -13.4375322851334 n= 4 l= 1 -10.1224780919138 n= 4 l= 2 -5.3900520696914 n= 4 l= 3 -0.2572252025398 n= 5 l= 0 -1.7709660004565 n= 5 l= 1 -0.9628121237476 n= 5 l= 2 -0.0551075317095 n= 6 l= 0 -0.1074237924499 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6955.5647515541623 Ekin = 12106.6347810092811 EHart = 4380.8248795953987 Exc = -241.5968182227138 Eec = -27503.2613594806535 Etot = Ekin + EHart + Exc + Eec Etot = -11257.3985170986871 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.76947168722565 l mu 0 1 -0.10957316399254 l mu 0 2 0.37840437467781 l mu 0 3 1.14295152184272 l mu 0 4 2.16750275429243 l mu 1 0 -0.96091065582138 l mu 1 1 0.03728998630875 l mu 1 2 0.56236770125963 l mu 1 3 1.37370536061502 l mu 1 4 2.43710165848671 l mu 2 0 -0.05355580085114 l mu 2 1 0.30935907851106 l mu 2 2 0.92917192971381 l mu 2 3 1.80355230185117 l mu 2 4 2.91142188043533 l mu 3 0 -0.24219132480500 l mu 3 1 0.32985298832696 l mu 3 2 0.85671782855165 l mu 3 3 1.63741484899472 l mu 3 4 2.69247340597028 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5