*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cm_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 96 max.ocupied.N 7 total.electron 96.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 3.800 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -4597.8705008401394 -4597.8705008401394 n= 2 l= 0 -873.6692247112603 -873.6692247112603 n= 2 l= 1 -689.7310307566447 -861.8065523899129 n= 3 l= 0 -223.6993867121458 -223.6993867121458 n= 3 l= 1 -174.4557923358736 -214.5350882740100 n= 3 l= 2 -144.3130598212761 -152.2856829357058 n= 4 l= 0 -58.2771806228500 -58.2771806228500 n= 4 l= 1 -42.6408123968968 -53.3213974832588 n= 4 l= 2 -30.6070062802785 -32.5541686539656 n= 4 l= 3 -16.7194586148806 -17.2416109212158 n= 5 l= 0 -13.2000850475278 -13.2000850475278 n= 5 l= 1 -8.3691410870605 -11.0440789959478 n= 5 l= 2 -4.2349877446541 -4.6369383722996 n= 5 l= 3 -0.2007409553363 -0.2505243866653 n= 6 l= 0 -1.9546478775858 -1.9546478775858 n= 6 l= 1 -0.8531092945476 -1.2845431065663 n= 6 l= 2 -0.0757387780048 -0.0968110476716 n= 7 l= 0 -0.1675914777128 -0.1675914777128 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -19794.3542823440075 Ekin = 38374.8860694021278 EHart = 11679.2980028342135 Exc = -505.6603269492120 Eec = -80856.1671823569777 Etot = Ekin + EHart + Exc + Eec Etot = -31307.6434370698480 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2246.2205389260 2246.2205389260 L=0, dif of log deris for semi local = 139036.1437893982 139036.1437893982 L=1, dif of log deris for all electrons = 3.2023071657 2964.7529919604 L=1, dif of log deris for semi local = 0.4264672324 306.4997605193 L=2, dif of log deris for all electrons = 12139.0070176425 14.3773173784 L=2, dif of log deris for semi local = 2247.4722007597 1.9093466976 L=3, dif of log deris for all electrons = 95.2534484531 65133.2351242497 L=3, dif of log deris for semi local = 1.6730623174 4.3083874769 *********************************************************** ** Core electron densities for PCC ** ***********************************************************