*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Dy10.0 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 2.485 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 10.00000 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=-8475.0081195514740 (Hartree) NormRD=100108.6500475404464 SCF= 2 Eeigen=-8182.6615347132129 (Hartree) NormRD=95866.2670303113700 SCF= 3 Eeigen=-8175.1144803171583 (Hartree) NormRD=91090.3250753569591 SCF= 4 Eeigen=-8239.8621888634661 (Hartree) NormRD=30786.0835396419207 SCF= 5 Eeigen=-7775.6037658525393 (Hartree) NormRD=9519.8844795492096 SCF= 6 Eeigen=-7530.6227049561758 (Hartree) NormRD=3232.1737755346303 SCF= 7 Eeigen=-7477.0503979929199 (Hartree) NormRD=1099.8006537232109 SCF= 8 Eeigen=-7478.6323821200731 (Hartree) NormRD=376.6382079957390 SCF= 9 Eeigen=-7476.7771421866846 (Hartree) NormRD=130.3599383954870 SCF= 10 Eeigen=-7476.0912311808834 (Hartree) NormRD= 45.4513059950634 SCF= 11 Eeigen=-7474.9802061511000 (Hartree) NormRD= 15.9350701772270 SCF= 12 Eeigen=-7474.4995503200798 (Hartree) NormRD= 5.6083047972964 SCF= 13 Eeigen=-7474.0177569480538 (Hartree) NormRD= 1.9798254023776 SCF= 14 Eeigen=-7473.8281104201587 (Hartree) NormRD= 0.7003686464317 SCF= 15 Eeigen=-7473.6458270714811 (Hartree) NormRD= 0.2481627107955 SCF= 16 Eeigen=-7473.5807791515190 (Hartree) NormRD= 0.0880530993596 SCF= 17 Eeigen=-7473.5146523389385 (Hartree) NormRD= 0.0312725138099 SCF= 18 Eeigen=-7473.4938029413015 (Hartree) NormRD= 0.0111166478357 SCF= 19 Eeigen=-7473.4703111368890 (Hartree) NormRD= 0.0039537122192 SCF= 20 Eeigen=-7473.4640815679877 (Hartree) NormRD= 0.0014070646612 SCF= 21 Eeigen=-7473.4558487109907 (Hartree) NormRD= 0.0005008608570 SCF= 22 Eeigen=-7473.4541788919159 (Hartree) NormRD= 0.0001783744165 SCF= 23 Eeigen=-7473.4513233046146 (Hartree) NormRD= 0.0000635258820 SCF= 24 Eeigen=-7473.4509579669220 (Hartree) NormRD= 0.0000226334268 SCF= 25 Eeigen=-7473.4499795707698 (Hartree) NormRD= 0.0000080627334 SCF= 26 Eeigen=-7473.4499476863512 (Hartree) NormRD= 0.0000028733547 SCF= 27 Eeigen=-7473.4496137738734 (Hartree) NormRD= 0.0000010236877 SCF= 28 Eeigen=-7473.4496425008929 (Hartree) NormRD= 0.0000003648661 SCF= 29 Eeigen=-7473.4495290706373 (Hartree) NormRD= 0.0000001299910 SCF= 30 Eeigen=-7473.4495554635605 (Hartree) NormRD= 0.0000000463350 SCF= 31 Eeigen=-7473.4495170329301 (Hartree) NormRD= 0.0000000165067 SCF= 32 Eeigen=-7473.4495329071970 (Hartree) NormRD= 0.0000000058840 SCF= 33 Eeigen=-7473.4495198924542 (Hartree) NormRD= 0.0000000020959 SCF= 34 Eeigen=-7473.4495281315121 (Hartree) NormRD= 0.0000000007471 SCF= 35 Eeigen=-7473.4495237143838 (Hartree) NormRD= 0.0000000002661 SCF= 36 Eeigen=-7473.4495266770864 (Hartree) NormRD= 0.0000000001300 SCF= 37 Eeigen=-7473.4495266525182 (Hartree) NormRD= 0.0000000001100 SCF= 38 Eeigen=-7473.4495266550384 (Hartree) NormRD= 0.0000000001077 SCF= 39 Eeigen=-7473.4495266553731 (Hartree) NormRD= 0.0000000001075 SCF= 40 Eeigen=-7473.4495266556596 (Hartree) NormRD= 0.0000000001072 SCF= 41 Eeigen=-7473.4495266559607 (Hartree) NormRD= 0.0000000001070 SCF= 42 Eeigen=-7473.4495266562526 (Hartree) NormRD= 0.0000000001068 SCF= 43 Eeigen=-7473.4495266565609 (Hartree) NormRD= 0.0000000001066 SCF= 44 Eeigen=-7473.4495266568656 (Hartree) NormRD= 0.0000000001064 SCF= 45 Eeigen=-7473.4495266571712 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1962.2323489943888 n= 2 l= 0 -327.0991768948304 n= 2 l= 1 -291.2470085730832 n= 3 l= 0 -72.7870009386918 n= 3 l= 1 -61.8102000546223 n= 3 l= 2 -47.0807412236364 n= 4 l= 0 -14.3583882271739 n= 4 l= 1 -10.7378260050672 n= 4 l= 2 -5.6394190860383 n= 4 l= 3 -0.1017170975563 n= 5 l= 0 -1.7897770401554 n= 5 l= 1 -0.9416315959821 n= 6 l= 0 -0.1386855109258 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7473.4495266571712 Ekin = 13117.3049228995806 EHart = 4751.3154428211001 Exc = -255.7317281348968 Eec = -29754.0179222814077 Etot = Ekin + EHart + Exc + Eec Etot = -12141.1292846956239 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.78843994580278 l mu 0 1 -0.14068788214366 l mu 0 2 0.09488803929827 l mu 0 3 0.41611028157913 l mu 0 4 0.87056667255627 l mu 1 0 -0.93979342146342 l mu 1 1 -0.03165469425268 l mu 1 2 0.18956583310911 l mu 1 3 0.54024508807176 l mu 1 4 1.01950483248668 l mu 2 0 -0.04485012974235 l mu 2 1 0.12218157781925 l mu 2 2 0.39352669476706 l mu 2 3 0.78969321878498 l mu 2 4 1.30452048070118 l mu 3 0 -0.08645287258414 l mu 3 1 0.15862376553541 l mu 3 2 0.40959145935407 l mu 3 3 0.76950352317666 l mu 3 4 1.24364525689503 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5