*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name K10.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 19 max.ocupied.N 4 total.electron 19.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.485 grid.num 12000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 2.00000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-351.2399059127965 (Hartree) NormRD= 0.0036605496042 SCF= 2 Eeigen=-350.8836889033403 (Hartree) NormRD= 0.0029657252443 SCF= 3 Eeigen=-350.8877193295399 (Hartree) NormRD= 0.0029234059706 SCF= 4 Eeigen=-351.1676438516627 (Hartree) NormRD= 0.0007615822822 SCF= 5 Eeigen=-351.3047724443738 (Hartree) NormRD= 0.0001315309398 SCF= 6 Eeigen=-351.3314756617820 (Hartree) NormRD= 0.0000165641101 SCF= 7 Eeigen=-351.3339819848902 (Hartree) NormRD= 0.0006555025781 SCF= 8 Eeigen=-351.3311622822055 (Hartree) NormRD= 0.0006333246722 SCF= 9 Eeigen=-351.2499478921185 (Hartree) NormRD= 0.0001564808266 SCF= 10 Eeigen=-351.2238758156536 (Hartree) NormRD= 0.0000172428451 SCF= 11 Eeigen=-351.2211241107241 (Hartree) NormRD= 0.0000010840129 SCF= 12 Eeigen=-351.2215230177448 (Hartree) NormRD= 0.0000000445739 SCF= 13 Eeigen=-351.2223951874567 (Hartree) NormRD= 0.0000000019307 SCF= 14 Eeigen=-351.2225532915926 (Hartree) NormRD= 0.0000000000896 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -128.4680665215153 n= 2 l= 0 -12.8515891016554 n= 2 l= 1 -10.2945793200296 n= 3 l= 0 -1.2855764126193 n= 3 l= 1 -0.6991944391439 n= 4 l= 0 -0.0853666021499 n= 4 l= 1 -0.0135267277922 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -351.2225532915926 Ekin = 596.4331105384623 EHart = 257.4754656886693 Exc = -31.6551946386672 Eec = -1420.7406220304115 Etot = Ekin + EHart + Exc + Eec Etot = -598.4872404419472 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.28495411944584 l mu 0 1 -0.09336854425179 l mu 0 2 0.11094272521285 l mu 0 3 0.42421693054624 l mu 0 4 0.85535955342513 l mu 1 0 -0.69803444057935 l mu 1 1 -0.01303018195057 l mu 1 2 0.20297664775274 l mu 1 3 0.54551446657706 l mu 1 4 1.01016308417517 l mu 2 0 0.04395026185401 l mu 2 1 0.20662027781680 l mu 2 2 0.47537703622404 l mu 2 3 0.86887265296159 l mu 2 4 1.38194050243821 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5