*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ga6.0 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 2.079 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 6.00000 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=-1138.6910044572478 (Hartree) NormRD= 2.8443072469301 SCF= 2 Eeigen=-1111.4763086774124 (Hartree) NormRD= 0.0046806574530 SCF= 3 Eeigen=-1111.4749056141395 (Hartree) NormRD= 0.0046268421631 SCF= 4 Eeigen=-1111.3947183313194 (Hartree) NormRD= 0.0034032126331 SCF= 5 Eeigen=-1111.0828552214809 (Hartree) NormRD= 0.0009290400637 SCF= 6 Eeigen=-1110.6855331201220 (Hartree) NormRD= 0.0002154765902 SCF= 7 Eeigen=-1110.4421769136263 (Hartree) NormRD= 0.0000315090138 SCF= 8 Eeigen=-1110.3604156066122 (Hartree) NormRD= 0.0000031336549 SCF= 9 Eeigen=-1110.3380512862523 (Hartree) NormRD= 0.0000001718964 SCF= 10 Eeigen=-1110.3391026490999 (Hartree) NormRD= 0.0000000340767 SCF= 11 Eeigen=-1110.3345146108904 (Hartree) NormRD= 0.0000000272135 SCF= 12 Eeigen=-1110.3387139859024 (Hartree) NormRD= 0.0000000423595 SCF= 13 Eeigen=-1110.3363889591603 (Hartree) NormRD= 0.0000000002510 SCF= 14 Eeigen=-1110.3362139147409 (Hartree) NormRD= 0.0000000000055 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -370.2262562185073 n= 2 l= 0 -45.1806746118898 n= 2 l= 1 -40.0802995927217 n= 3 l= 0 -5.1893693318293 n= 3 l= 1 -3.5476402571071 n= 3 l= 2 -0.6757901893671 n= 4 l= 0 -0.2869865485029 n= 4 l= 1 -0.0440995006380 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1110.3362139147409 Ekin = 1915.3262866996588 EHart = 836.2845578393357 Exc = -72.0127843792026 Eec = -4602.8594665187948 Etot = Ekin + EHart + Exc + Eec Etot = -1923.2614063590029 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.28617751513378 l mu 0 1 0.31623499564202 l mu 0 2 1.18348902389137 l mu 0 3 2.34846853208118 l mu 0 4 3.71179630246358 l mu 1 0 -0.04266400970975 l mu 1 1 0.50477675290130 l mu 1 2 1.40446594122053 l mu 1 3 2.60818166463260 l mu 1 4 4.07340156373353 l mu 2 0 0.24699283002768 l mu 2 1 0.85857158700056 l mu 2 2 1.85299901431952 l mu 2 3 3.20746751657048 l mu 2 4 4.87946508757131 l mu 3 0 0.53195848585094 l mu 3 1 1.29596275713411 l mu 3 2 2.39195266795542 l mu 3 3 3.84214064833436 l mu 3 4 5.63437091153317 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5