*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO 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 2.303 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 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=-108.8187996521789 (Hartree) NormRD= 0.0093363077384 SCF= 2 Eeigen=-108.8320765398799 (Hartree) NormRD= 0.0004317493311 SCF= 3 Eeigen=-108.8316465995146 (Hartree) NormRD= 0.0004306275333 SCF= 4 Eeigen=-108.6663414495460 (Hartree) NormRD= 0.0001088842616 SCF= 5 Eeigen=-108.5533351067224 (Hartree) NormRD= 0.0000128230537 SCF= 6 Eeigen=-108.5082560597240 (Hartree) NormRD= 0.0000011421444 SCF= 7 Eeigen=-108.4948007332654 (Hartree) NormRD= 0.0000001130830 SCF= 8 Eeigen=-108.4917449363905 (Hartree) NormRD= 0.0000000090101 SCF= 9 Eeigen=-108.4916370309707 (Hartree) NormRD= 0.0000000027956 SCF= 10 Eeigen=-108.4912528763589 (Hartree) NormRD= 0.0000000002767 SCF= 11 Eeigen=-108.4913217124991 (Hartree) NormRD= 0.0000000000146 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -46.0113824803544 n= 2 l= 0 -2.9109191247774 n= 2 l= 1 -1.7233575191985 n= 3 l= 0 -0.1740029088303 n= 3 l= 1 -0.0358948067776 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -108.4913217124991 Ekin = 198.3811004618125 EHart = 95.7137536521668 Exc = -15.4571985538739 Eec = -477.8876861660769 Etot = Ekin + EHart + Exc + Eec Etot = -199.2500306059715 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.17356218964121 l mu 0 1 0.15248902470950 l mu 0 2 0.61234415550559 l mu 0 3 1.23783870537250 l mu 0 4 1.98779809149125 l mu 1 0 -1.71688918816541 l mu 1 1 -0.02842448001975 l mu 1 2 0.27523034624954 l mu 1 3 0.77393367463766 l mu 1 4 1.46743639750496 l mu 2 0 0.12548134736224 l mu 2 1 0.45572888935923 l mu 2 2 0.97095649216609 l mu 2 3 1.66492273720720 l mu 2 4 2.52570536975564 l mu 3 0 0.28578313789372 l mu 3 1 0.71272429845597 l mu 3 2 1.31240736673972 l mu 3 3 2.08687608157805 l mu 3 4 3.03651795776784 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5