*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name K7.0 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 2.197 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 7.00000 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=-351.2251836626323 (Hartree) NormRD= 0.0032043237695 SCF= 2 Eeigen=-350.8706045277399 (Hartree) NormRD= 0.0018797021645 SCF= 3 Eeigen=-350.8691585526127 (Hartree) NormRD= 0.0018691650548 SCF= 4 Eeigen=-350.6116036900621 (Hartree) NormRD= 0.0004747600020 SCF= 5 Eeigen=-350.4282955871069 (Hartree) NormRD= 0.0000594214184 SCF= 6 Eeigen=-350.3423882834575 (Hartree) NormRD= 0.0000056074720 SCF= 7 Eeigen=-350.3095431255833 (Hartree) NormRD= 0.0000003933868 SCF= 8 Eeigen=-350.3004680766705 (Hartree) NormRD= 0.0000000220913 SCF= 9 Eeigen=-350.2996497628707 (Hartree) NormRD= 0.0000000039998 SCF= 10 Eeigen=-350.2981362238907 (Hartree) NormRD= 0.0000000006310 SCF= 11 Eeigen=-350.2983992899921 (Hartree) NormRD= 0.0000000000722 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -128.4168085376897 n= 2 l= 0 -12.8031110811512 n= 2 l= 1 -10.2461067990110 n= 3 l= 0 -1.2402910736980 n= 3 l= 1 -0.6549726729584 n= 4 l= 0 -0.0253473098585 n= 4 l= 1 0.0823451636634 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -350.2983992899921 Ekin = 596.6129570916943 EHart = 258.3423438820435 Exc = -31.6939841669059 Eec = -1421.6795202758210 Etot = Ekin + EHart + Exc + Eec Etot = -598.4182034689892 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.23969810532922 l mu 0 1 -0.03770663530075 l mu 0 2 0.40905307074999 l mu 0 3 1.10224584345133 l mu 0 4 2.01530354301106 l mu 1 0 -0.65384724971834 l mu 1 1 0.08339507505377 l mu 1 2 0.58868292355561 l mu 1 3 1.35719771848849 l mu 1 4 2.36720034414738 l mu 2 0 0.13129748582566 l mu 2 1 0.47270866023593 l mu 2 2 1.07940415449882 l mu 2 3 1.95052380880440 l mu 2 4 3.06940514385954 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5