*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni_TM_PCC Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 28 max.ocupied.N 4 total.electron 28.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 6000 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 1.80000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 100 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.25000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 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=-884.1382765425964 (Hartree) NormRD= 0.0512635529262 SCF= 2 Eeigen=-882.9304001748141 (Hartree) NormRD= 0.0294855713232 SCF= 3 Eeigen=-882.9122997133312 (Hartree) NormRD= 0.0292528928858 SCF= 4 Eeigen=-880.6880751277542 (Hartree) NormRD= 0.0042114765067 SCF= 5 Eeigen=-880.5521135419331 (Hartree) NormRD= 0.0018109747986 SCF= 6 Eeigen=-880.7146429732003 (Hartree) NormRD= 0.0001080739720 SCF= 7 Eeigen=-880.7238060146982 (Hartree) NormRD= 0.0000219508472 SCF= 8 Eeigen=-880.8086899832022 (Hartree) NormRD= 0.0000098731718 SCF= 9 Eeigen=-880.7106091797771 (Hartree) NormRD= 0.0000249577351 SCF= 10 Eeigen=-880.7547587158934 (Hartree) NormRD= 0.0000019140354 SCF= 11 Eeigen=-880.7679088106437 (Hartree) NormRD= 0.0000000958507 SCF= 12 Eeigen=-880.7708655981487 (Hartree) NormRD= 0.0000000084733 SCF= 13 Eeigen=-880.7718169021210 (Hartree) NormRD= 0.0000000013384 SCF= 14 Eeigen=-880.7716442031760 (Hartree) NormRD= 0.0000000006214 SCF= 15 Eeigen=-880.7714709068055 (Hartree) NormRD= 0.0000000002437 SCF= 16 Eeigen=-880.7715157701469 (Hartree) NormRD= 0.0000000001041 SCF= 17 Eeigen=-880.7715169994697 (Hartree) NormRD= 0.0000000000900 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -298.1613755512083 n= 2 l= 0 -35.4243227407460 n= 2 l= 1 -30.9785560279693 n= 3 l= 0 -4.0221071594177 n= 3 l= 1 -2.6810956593425 n= 3 l= 2 -0.4073496530474 n= 4 l= 0 -0.2549003434555 n= 4 l= 1 -0.0842984050199 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -880.7715169994697 Ekin = 1500.1267461767461 EHart = 646.0091417666315 Exc = -60.2128207442213 Eec = -3593.1942197039652 Etot = Ekin + EHart + Exc + Eec Etot = -1507.2711525048089 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 834.3951202003 L=0, dif of log deris for semi local = 21.3462454179 L=1, dif of log deris for all electrons = 7.8234995963 L=1, dif of log deris for semi local = 0.8622400978 L=2, dif of log deris for all electrons = 16.5317804863 L=2, dif of log deris for semi local = 22.8245487491 *********************************************************** ** Core electron densities for PCC ** ***********************************************************