*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg_TM_PCC Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 12 max.ocupied.N 3 total.electron 12.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.500 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 2.00000 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 0.32100 pcc.ratio.origin 1.50000 <<< Pseudo atomic orbitals >>> maxL.pao 3 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=-108.8428673572040 (Hartree) NormRD= 0.0012701667352 SCF= 2 Eeigen=-108.8540411947332 (Hartree) NormRD= 0.0003012357123 SCF= 3 Eeigen=-108.8538708405191 (Hartree) NormRD= 0.0003001547901 SCF= 4 Eeigen=-108.8064541476090 (Hartree) NormRD= 0.0000771076597 SCF= 5 Eeigen=-108.7669895856197 (Hartree) NormRD= 0.0000113505159 SCF= 6 Eeigen=-108.7467411185763 (Hartree) NormRD= 0.0000013539750 SCF= 7 Eeigen=-108.7401324903037 (Hartree) NormRD= 0.0000001241331 SCF= 8 Eeigen=-108.7388510206076 (Hartree) NormRD= 0.0000000082641 SCF= 9 Eeigen=-108.7388633143045 (Hartree) NormRD= 0.0000000009021 SCF= 10 Eeigen=-108.7386121732385 (Hartree) NormRD= 0.0000000001371 SCF= 11 Eeigen=-108.7386853942320 (Hartree) NormRD= 0.0000000000139 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -46.0371296432720 n= 2 l= 0 -2.9317781346402 n= 2 l= 1 -1.7438094823495 n= 3 l= 0 -0.1881004197200 n= 3 l= 1 -0.0608074359549 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -108.7386853942320 Ekin = 198.3226399761561 EHart = 95.4922097076757 Exc = -15.4419349421188 Eec = -477.6533662946790 Etot = Ekin + EHart + Exc + Eec Etot = -199.2804515529660 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 9.7415753663 L=0, dif of log deris for semi local = 2.0148670171 L=1, dif of log deris for all electrons = 0.3269094702 L=1, dif of log deris for semi local = 0.1635336594 *********************************************************** ** Core electron densities for PCC ** ***********************************************************