*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 15 max.ocupied.N 3 total.electron 15.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.15000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-198.1760661805100 (Hartree) NormRD= 0.1229694462167 SCF= 2 Eeigen=-198.0537985809303 (Hartree) NormRD= 0.0980714102677 SCF= 3 Eeigen=-198.0258812381344 (Hartree) NormRD= 0.0968912656917 SCF= 4 Eeigen=-195.7289570235978 (Hartree) NormRD= 0.0260336938342 SCF= 5 Eeigen=-194.6371270372213 (Hartree) NormRD= 0.0045585676854 SCF= 6 Eeigen=-194.4624605842094 (Hartree) NormRD= 0.0004539779519 SCF= 7 Eeigen=-194.4066666364883 (Hartree) NormRD= 0.0000244745870 SCF= 8 Eeigen=-194.3883017811986 (Hartree) NormRD= 0.0000008241661 SCF= 9 Eeigen=-194.3862112928929 (Hartree) NormRD= 0.0000000314805 SCF= 10 Eeigen=-194.3859940061913 (Hartree) NormRD= 0.0000000022512 SCF= 11 Eeigen=-194.3851361453219 (Hartree) NormRD= 0.0000000003406 SCF= 12 Eeigen=-194.3853317724347 (Hartree) NormRD= 0.0000000000449 SCF= 13 Eeigen=-194.3852967912687 (Hartree) NormRD= 0.0000000000161 SCF= 14 Eeigen=-194.3852956255002 (Hartree) NormRD= 0.0000000000154 SCF= 15 Eeigen=-194.3852955322016 (Hartree) NormRD= 0.0000000000153 SCF= 16 Eeigen=-194.3852954390624 (Hartree) NormRD= 0.0000000000153 SCF= 17 Eeigen=-194.3852953460838 (Hartree) NormRD= 0.0000000000152 SCF= 18 Eeigen=-194.3852952532580 (Hartree) NormRD= 0.0000000000152 SCF= 19 Eeigen=-194.3852951606003 (Hartree) NormRD= 0.0000000000151 SCF= 20 Eeigen=-194.3852950680967 (Hartree) NormRD= 0.0000000000151 SCF= 21 Eeigen=-194.3852949757505 (Hartree) NormRD= 0.0000000000150 SCF= 22 Eeigen=-194.3852948835637 (Hartree) NormRD= 0.0000000000150 SCF= 23 Eeigen=-194.3852947915344 (Hartree) NormRD= 0.0000000000149 SCF= 24 Eeigen=-194.3852946996601 (Hartree) NormRD= 0.0000000000149 SCF= 25 Eeigen=-194.3852946079471 (Hartree) NormRD= 0.0000000000148 SCF= 26 Eeigen=-194.3852945163890 (Hartree) NormRD= 0.0000000000147 SCF= 27 Eeigen=-194.3852944249868 (Hartree) NormRD= 0.0000000000147 SCF= 28 Eeigen=-194.3852943337404 (Hartree) NormRD= 0.0000000000146 SCF= 29 Eeigen=-194.3852942426528 (Hartree) NormRD= 0.0000000000146 SCF= 30 Eeigen=-194.3852941517188 (Hartree) NormRD= 0.0000000000145 SCF= 31 Eeigen=-194.3852940609405 (Hartree) NormRD= 0.0000000000145 SCF= 32 Eeigen=-194.3852939703238 (Hartree) NormRD= 0.0000000000144 SCF= 33 Eeigen=-194.3852938798499 (Hartree) NormRD= 0.0000000000144 SCF= 34 Eeigen=-194.3852937895363 (Hartree) NormRD= 0.0000000000143 SCF= 35 Eeigen=-194.3852936993778 (Hartree) NormRD= 0.0000000000143 SCF= 36 Eeigen=-194.3852936093729 (Hartree) NormRD= 0.0000000000142 SCF= 37 Eeigen=-194.3852935195232 (Hartree) NormRD= 0.0000000000142 SCF= 38 Eeigen=-194.3852934298245 (Hartree) NormRD= 0.0000000000141 SCF= 39 Eeigen=-194.3852933402812 (Hartree) NormRD= 0.0000000000141 SCF= 40 Eeigen=-194.3852932508908 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -76.3088212872099 n= 2 l= 0 -6.3598346974859 n= 2 l= 1 -4.5712276211697 n= 3 l= 0 -0.5094853608133 n= 3 l= 1 -0.2005482776182 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -194.3852932508908 Ekin = 341.2271259750221 EHart = 153.6342191307078 Exc = -21.8616367792876 Eec = -813.9882261439351 Etot = Ekin + EHart + Exc + Eec Etot = -340.9885178174928 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.50851567691962 l mu 0 1 0.07468986738701 l mu 0 2 0.54307141068360 l mu 0 3 1.24221602073621 l mu 0 4 2.13876202323162 l mu 1 0 -0.19916185124074 l mu 1 1 0.17979954447883 l mu 1 2 0.67558552321899 l mu 1 3 1.38752766014438 l mu 1 4 2.29437148388023 l mu 2 0 0.12670731076585 l mu 2 1 0.41563305622323 l mu 2 2 0.91093479452816 l mu 2 3 1.61262270435397 l mu 2 4 2.51947642709203 l mu 3 0 0.34276529587575 l mu 3 1 0.80706776237974 l mu 3 2 1.45685348292120 l mu 3 3 2.30404737637280 l mu 3 4 3.35491565185753 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5