*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge5.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 32 max.ocupied.N 4 total.electron 32.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 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 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 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 0.30000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 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=-1240.4460964109498 (Hartree) NormRD= 5.2944155803971 SCF= 2 Eeigen=-1202.3450656194302 (Hartree) NormRD= 0.0066254492157 SCF= 3 Eeigen=-1202.3412031613054 (Hartree) NormRD= 0.0066102538900 SCF= 4 Eeigen=-1200.6535188780654 (Hartree) NormRD= 0.0015460687201 SCF= 5 Eeigen=-1199.7412660923424 (Hartree) NormRD= 0.0001791543127 SCF= 6 Eeigen=-1199.3911541502534 (Hartree) NormRD= 0.0000228682287 SCF= 7 Eeigen=-1199.3092320708206 (Hartree) NormRD= 0.0000024370214 SCF= 8 Eeigen=-1199.2802966384750 (Hartree) NormRD= 0.0000002998008 SCF= 9 Eeigen=-1199.2912634142706 (Hartree) NormRD= 0.0000002695674 SCF= 10 Eeigen=-1199.2773117992292 (Hartree) NormRD= 0.0000002834269 SCF= 11 Eeigen=-1199.2841606905774 (Hartree) NormRD= 0.0000000001651 SCF= 12 Eeigen=-1199.2839707302485 (Hartree) NormRD= 0.0000000000543 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -396.2702696300602 n= 2 l= 0 -48.9699743429364 n= 2 l= 1 -43.6439658085040 n= 3 l= 0 -5.8448628209111 n= 3 l= 1 -4.0952267715178 n= 3 l= 2 -0.9931009089955 n= 4 l= 0 -0.3363002195116 n= 4 l= 1 -0.0374960666622 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1199.2839707302485 Ekin = 2067.0322155787767 EHart = 900.5628579876850 Exc = -75.9162643190131 Eec = -4966.8911459720948 Etot = Ekin + EHart + Exc + Eec Etot = -2075.2123367246463 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.33542010391215 l mu 0 1 0.53982357230118 l mu 0 2 1.81033546120209 l mu 0 3 3.39429675298863 l mu 0 4 5.25386054107150 l mu 1 0 -0.03570242428933 l mu 1 1 0.79173624079978 l mu 1 2 2.12968877695675 l mu 1 3 3.88081087195392 l mu 1 4 6.00998492722939 l mu 2 0 0.35944264656979 l mu 2 1 1.27852430144838 l mu 2 2 2.77984766796131 l mu 2 3 4.78524320810650 l mu 2 4 7.20198628901578 l mu 3 0 0.77060173160305 l mu 3 1 1.88595675501765 l mu 3 2 3.52260097314433 l mu 3 3 5.68922105235253 l mu 3 4 8.32392199891590 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5