*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S4.5 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 1.872 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 4.50000 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=-232.5131510137952 (Hartree) NormRD= 0.0350698101101 SCF= 2 Eeigen=-232.3419486436765 (Hartree) NormRD= 0.0255715311811 SCF= 3 Eeigen=-232.3100867398370 (Hartree) NormRD= 0.0252440457110 SCF= 4 Eeigen=-229.8382453715006 (Hartree) NormRD= 0.0069545607545 SCF= 5 Eeigen=-227.8265582657349 (Hartree) NormRD= 0.0017733622814 SCF= 6 Eeigen=-226.6235466616581 (Hartree) NormRD= 0.0005579953722 SCF= 7 Eeigen=-226.1062034492255 (Hartree) NormRD= 0.0000448203069 SCF= 8 Eeigen=-226.0485000124401 (Hartree) NormRD= 0.0000019362388 SCF= 9 Eeigen=-226.0204171490345 (Hartree) NormRD= 0.0000001280722 SCF= 10 Eeigen=-226.0201833748221 (Hartree) NormRD= 0.0000000072107 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -87.7034077831730 n= 2 l= 0 -7.5759523083697 n= 2 l= 1 -5.6226918236844 n= 3 l= 0 -0.5401296933340 n= 3 l= 1 -0.1612632157406 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -226.0201833748221 Ekin = 396.1301925754065 EHart = 178.7024174582779 Exc = -24.2921938593402 Eec = -947.4465224485559 Etot = Ekin + EHart + Exc + Eec Etot = -396.9061062742118 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.53920807880617 l mu 0 1 0.56837328045431 l mu 0 2 2.05283194038238 l mu 0 3 3.94791467204598 l mu 0 4 6.26168551706364 l mu 1 0 -0.15953187329297 l mu 1 1 0.81323609282337 l mu 1 2 2.36924490727933 l mu 1 3 4.47241773775907 l mu 1 4 7.09252997717216 l mu 2 0 0.45336160770278 l mu 2 1 1.53517205954668 l mu 2 2 3.33039470568882 l mu 2 3 5.75369856569886 l mu 2 4 8.70693815412541 l mu 3 0 0.98225093048207 l mu 3 1 2.33918904078445 l mu 3 2 4.31606285798494 l mu 3 3 6.94257160442706 l mu 3 4 10.16059142670639 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5