*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H3.0 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 1.609 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 3.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.00010 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -0.0806166424566 (Hartree) NormRD= 0.0093319218418 SCF= 2 Eeigen= -0.1164082991624 (Hartree) NormRD= 0.0093301541564 SCF= 3 Eeigen= -0.0383335887457 (Hartree) NormRD= 0.0001572836900 SCF= 4 Eeigen= -0.0253223910416 (Hartree) NormRD= 0.0000035663786 SCF= 5 Eeigen= -0.0233167722627 (Hartree) NormRD= 0.0000001930626 SCF= 6 Eeigen= -0.0230120020426 (Hartree) NormRD= 0.0000000129918 SCF= 7 Eeigen= -0.0229664697040 (Hartree) NormRD= 0.0000000007929 SCF= 8 Eeigen= -0.0229599071391 (Hartree) NormRD= 0.0000000000432 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.0229599071391 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.0229599071391 Ekin = 0.7888927712367 EHart = 0.3944550030216 Exc = -0.3146480501926 Eec = -1.1902196539959 Etot = Ekin + EHart + Exc + Eec Etot = -0.3215199299302 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.02251347774347 l mu 0 1 1.66575418888234 l mu 0 2 4.62688458591876 l mu 0 3 8.87550566592597 l mu 0 4 14.40051099885990 l mu 1 0 0.90964389172705 l mu 1 1 3.20851170941747 l mu 1 2 6.75790559369003 l mu 1 3 11.54178574199434 l mu 1 4 17.57003392313266 l mu 2 0 1.79117750931881 l mu 2 1 4.74182265092284 l mu 2 2 8.92985269852052 l mu 2 3 14.34348792800012 l mu 2 4 20.97169461743782 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5