*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H3.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 1 max.ocupied.N 1 total.electron 1.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.705 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Mixing.Weight 0.10000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 1 local.part.vps 0 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 2.00000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 3.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -0.1386163799353 (Hartree) NormRD= 0.0035617140383 SCF= 2 Eeigen= -0.1739315232238 (Hartree) NormRD= 0.0036221183951 SCF= 3 Eeigen= -0.1736249560153 (Hartree) NormRD= 0.0035816396686 SCF= 4 Eeigen= -0.1457456910936 (Hartree) NormRD= 0.0008861621141 SCF= 5 Eeigen= -0.1258297634964 (Hartree) NormRD= 0.0000959140164 SCF= 6 Eeigen= -0.1176230948500 (Hartree) NormRD= 0.0000061135298 SCF= 7 Eeigen= -0.1151177322982 (Hartree) NormRD= 0.0000003387995 SCF= 8 Eeigen= -0.1144913192750 (Hartree) NormRD= 0.0000000253436 SCF= 9 Eeigen= -0.1143642306198 (Hartree) NormRD= 0.0000000018961 SCF= 10 Eeigen= -0.1143463810900 (Hartree) NormRD= 0.0000000001220 SCF= 11 Eeigen= -0.1143439103398 (Hartree) NormRD= 0.0000000000068 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.1143439103398 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.1143439103398 Ekin = 0.6398772133931 EHart = 0.3561574399369 Exc = -0.2865103422586 Eec = -1.0929002207204 Etot = Ekin + EHart + Exc + Eec Etot = -0.3833759096489 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.11401230120896 l mu 0 1 1.10729509564169 l mu 0 2 3.22883564837528 l mu 0 3 6.27722119622856 l mu 0 4 10.24876861615440 l mu 1 0 0.61907756781249 l mu 1 1 2.26443995642333 l mu 1 2 4.82123286986013 l mu 1 3 8.27336815809828 l mu 1 4 12.61751311659389 l mu 2 0 1.26659870642092 l mu 2 1 3.38507163303756 l mu 2 2 6.40176530140297 l mu 2 3 10.31022245663055 l mu 2 4 15.10255615490315 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5