*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu_TM_PCC Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 29 max.ocupied.N 4 total.electron 29.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 8000 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 2.00000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 100 log.deri.R 2.70000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 1.00000 pcc.ratio.origin 4.00000 <<< 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 900 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-959.4693801404075 (Hartree) NormRD= 0.1184088261210 SCF= 2 Eeigen=-954.4790148931390 (Hartree) NormRD= 0.0285993893284 SCF= 3 Eeigen=-954.4691639925531 (Hartree) NormRD= 0.0284957663221 SCF= 4 Eeigen=-951.8458791692512 (Hartree) NormRD= 0.0084886545042 SCF= 5 Eeigen=-952.6346105854740 (Hartree) NormRD= 0.0006109086347 SCF= 6 Eeigen=-952.2281686428423 (Hartree) NormRD= 0.0005969060586 SCF= 7 Eeigen=-952.8719684767598 (Hartree) NormRD= 0.0009684391250 SCF= 8 Eeigen=-952.5002871682379 (Hartree) NormRD= 0.0000011047140 SCF= 9 Eeigen=-952.5039360605955 (Hartree) NormRD= 0.0000004689488 SCF= 10 Eeigen=-952.5051635275463 (Hartree) NormRD= 0.0000001003337 SCF= 11 Eeigen=-952.5060506714231 (Hartree) NormRD= 0.0000000097119 SCF= 12 Eeigen=-952.5058156167150 (Hartree) NormRD= 0.0000000010571 SCF= 13 Eeigen=-952.5063883704171 (Hartree) NormRD= 0.0000000012216 SCF= 14 Eeigen=-952.5058234225803 (Hartree) NormRD= 0.0000000001212 SCF= 15 Eeigen=-952.5059568789411 (Hartree) NormRD= 0.0000000000108 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -321.2021118464426 n= 2 l= 0 -38.4667159097651 n= 2 l= 1 -33.8072815864743 n= 3 l= 0 -4.3325471799529 n= 3 l= 1 -2.8936606057971 n= 3 l= 2 -0.4388454916394 n= 4 l= 0 -0.2638478542509 n= 4 l= 1 -0.0840965739862 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -952.5059568789411 Ekin = 1631.9501620749588 EHart = 707.2160485853336 Exc = -64.0905331013594 Eec = -3914.0235744132901 Etot = Ekin + EHart + Exc + Eec Etot = -1638.9478968543572 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 2.4728748251 L=0, dif of log deris for semi local = 263.8332356989 L=1, dif of log deris for all electrons = 980.5431191902 L=1, dif of log deris for semi local = 86.5386806837 L=2, dif of log deris for all electrons = 692.3463532774 L=2, dif of log deris for semi local = 0.0108594495 *********************************************************** ** Core electron densities for PCC ** ***********************************************************