*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn_TM Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 30 max.ocupied.N 4 total.electron 30.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 7000 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 1.80000 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 OFF pcc.ratio 0.80000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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=-1045.6274097063163 (Hartree) NormRD= 1.3352568271543 SCF= 2 Eeigen=-1029.6093046734791 (Hartree) NormRD= 0.0349259291904 SCF= 3 Eeigen=-1029.6003931357880 (Hartree) NormRD= 0.0348803238997 SCF= 4 Eeigen=-1023.1463342309191 (Hartree) NormRD= 0.1427186043436 SCF= 5 Eeigen=-1025.4665511337628 (Hartree) NormRD= 0.0277921328064 SCF= 6 Eeigen=-1026.7198862892910 (Hartree) NormRD= 0.0031958521047 SCF= 7 Eeigen=-1027.1881382436379 (Hartree) NormRD= 0.0002856012818 SCF= 8 Eeigen=-1027.3253978936334 (Hartree) NormRD= 0.0000431856861 SCF= 9 Eeigen=-1027.3631600833132 (Hartree) NormRD= 0.0000151272074 SCF= 10 Eeigen=-1027.3760447696593 (Hartree) NormRD= 0.0000045733577 SCF= 11 Eeigen=-1027.3826011780448 (Hartree) NormRD= 0.0000006502791 SCF= 12 Eeigen=-1027.3863850496550 (Hartree) NormRD= 0.0000000441084 SCF= 13 Eeigen=-1027.3849867022261 (Hartree) NormRD= 0.0000000149605 SCF= 14 Eeigen=-1027.3882190214690 (Hartree) NormRD= 0.0000000370209 SCF= 15 Eeigen=-1027.3864169319579 (Hartree) NormRD= 0.0000000014889 SCF= 16 Eeigen=-1027.3860091674749 (Hartree) NormRD= 0.0000000000595 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -345.2265654686768 n= 2 l= 0 -41.6473670969903 n= 2 l= 1 -36.7678796527264 n= 3 l= 0 -4.6523538500788 n= 3 l= 1 -3.1182840102892 n= 3 l= 2 -0.4659665799113 n= 4 l= 0 -0.2727092500356 n= 4 l= 1 -0.0840793087411 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1027.3860091674749 Ekin = 1770.1543218564473 EHart = 772.8997413156887 Exc = -68.1414096725540 Eec = -4253.1026121361656 Etot = Ekin + EHart + Exc + Eec Etot = -1778.1899586365835 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 1.2919015345 L=0, dif of log deris for semi local = 137.7157857025 L=1, dif of log deris for all electrons = 32.6787740395 L=1, dif of log deris for semi local = 0.1769499364 L=2, dif of log deris for all electrons = 19.6421908958 L=2, dif of log deris for semi local = 0.0109314428