*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ga7.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 31 max.ocupied.N 4 total.electron 31.0000 valence.electron 3.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 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 1.90000 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 0.40000 pcc.ratio.origin 3.00000 <<< 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 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1138.7080486191462 (Hartree) NormRD= 2.8516143347835 SCF= 2 Eeigen=-1111.5008747664094 (Hartree) NormRD= 0.0044848490033 SCF= 3 Eeigen=-1111.5004653580913 (Hartree) NormRD= 0.0044138140456 SCF= 4 Eeigen=-1111.5163346820950 (Hartree) NormRD= 0.0034449422994 SCF= 5 Eeigen=-1111.5456652847333 (Hartree) NormRD= 0.0009809591550 SCF= 6 Eeigen=-1111.3874087973204 (Hartree) NormRD= 0.0002750818786 SCF= 7 Eeigen=-1111.2240382982245 (Hartree) NormRD= 0.0000475164246 SCF= 8 Eeigen=-1111.1806950138923 (Hartree) NormRD= 0.0000050713991 SCF= 9 Eeigen=-1111.1554099816087 (Hartree) NormRD= 0.0000005586678 SCF= 10 Eeigen=-1111.1705692546300 (Hartree) NormRD= 0.0000006002999 SCF= 11 Eeigen=-1111.1598841457610 (Hartree) NormRD= 0.0000000103299 SCF= 12 Eeigen=-1111.1609107176052 (Hartree) NormRD= 0.0000000024766 SCF= 13 Eeigen=-1111.1601297467253 (Hartree) NormRD= 0.0000000005457 SCF= 14 Eeigen=-1111.1602326157604 (Hartree) NormRD= 0.0000000000803 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -370.2572540303744 n= 2 l= 0 -45.2075303161537 n= 2 l= 1 -40.1071597023168 n= 3 l= 0 -5.2158975290355 n= 3 l= 1 -3.5743242474245 n= 3 l= 2 -0.7017350272538 n= 4 l= 0 -0.3084050041311 n= 4 l= 1 -0.0758048853861 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1111.1602326157604 Ekin = 1915.1957064086080 EHart = 835.5015057371808 Exc = -71.9863828406202 Eec = -4602.0212887966400 Etot = Ekin + EHart + Exc + Eec Etot = -1923.3104594914714 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.30762649686258 l mu 0 1 0.16987456968047 l mu 0 2 0.77439389924349 l mu 0 3 1.62589866642710 l mu 0 4 2.66973235029723 l mu 1 0 -0.07465352584543 l mu 1 1 0.31479999202637 l mu 1 2 0.95003458561406 l mu 1 3 1.82513864070848 l mu 1 4 2.90803045301010 l mu 2 0 0.16998581431119 l mu 2 1 0.59514173441286 l mu 2 2 1.29018376819774 l mu 2 3 2.24948098951368 l mu 2 4 3.45568338247061 l mu 3 0 0.38467563389724 l mu 3 1 0.93380883510864 l mu 3 2 1.71236343458783 l mu 3 3 2.73850526252863 l mu 3 4 4.01611312984340 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5