*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S7.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 16 max.ocupied.N 3 total.electron 16.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 30 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 0.00000010000000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.76000 local.origin.ratio 2.50000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.30000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-232.1416090374028 (Hartree) NormRD= 0.0197723778470 SCF= 2 Eeigen=-231.9712750654414 (Hartree) NormRD= 0.0127098253357 SCF= 3 Eeigen=-231.9534226141454 (Hartree) NormRD= 0.0125700385156 SCF= 4 Eeigen=-230.3398964279349 (Hartree) NormRD= 0.0035117755253 SCF= 5 Eeigen=-229.0194989086982 (Hartree) NormRD= 0.0010181492588 SCF= 6 Eeigen=-228.2155080321736 (Hartree) NormRD= 0.0004271159160 SCF= 7 Eeigen=-227.9093078299383 (Hartree) NormRD= 0.0000286019449 SCF= 8 Eeigen=-227.8900823691519 (Hartree) NormRD= 0.0000011381751 SCF= 9 Eeigen=-227.8604082382665 (Hartree) NormRD= 0.0000003417819 SCF= 10 Eeigen=-227.8681074641445 (Hartree) NormRD= 0.0000000687430 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -87.8431064174436 n= 2 l= 0 -7.7016447154165 n= 2 l= 1 -5.7494591410737 n= 3 l= 0 -0.6258697986351 n= 3 l= 1 -0.2575276886780 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -227.8681074641445 Ekin = 395.4383274565125 EHart = 176.9487996352526 Exc = -24.1593092242305 Eec = -945.2699215022329 Etot = Ekin + EHart + Exc + Eec Etot = -397.0421036346984 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.62486713210842 l mu 0 1 0.08591080892348 l mu 0 2 0.61518646992975 l mu 0 3 1.40473318493405 l mu 0 4 2.40660574345809 l mu 1 0 -0.25629528235974 l mu 1 1 0.20063186784710 l mu 1 2 0.76443356690886 l mu 1 3 1.58214362281717 l mu 1 4 2.63087847958646 l mu 2 0 0.17639293230545 l mu 2 1 0.55605527102685 l mu 2 2 1.19730422274570 l mu 2 3 2.10013860446296 l mu 2 4 3.25400115163970 l mu 3 0 0.40525384803412 l mu 3 1 0.94154693566438 l mu 3 2 1.68873115139823 l mu 3 3 2.66638926162974 l mu 3 4 3.88701553574127 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5