*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Be2_7.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 4 max.ocupied.N 2 total.electron 4.0000 valence.electron 2.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 6500 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 3 local.type Polynomial local.part.vps 2 local.cutoff 1.20000 local.origin.ratio 1.50000 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 0.12000 pcc.ratio.origin 10.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -7.9687849626188 (Hartree) NormRD= 0.0002836933164 SCF= 2 Eeigen= -8.0692274696069 (Hartree) NormRD= 0.0006502486557 SCF= 3 Eeigen= -8.0691944507497 (Hartree) NormRD= 0.0006488571782 SCF= 4 Eeigen= -8.0540513232082 (Hartree) NormRD= 0.0001652413157 SCF= 5 Eeigen= -8.0479805405282 (Hartree) NormRD= 0.0000180978394 SCF= 6 Eeigen= -8.0479678015883 (Hartree) NormRD= 0.0000010701860 SCF= 7 Eeigen= -8.0483624014318 (Hartree) NormRD= 0.0000000458897 SCF= 8 Eeigen= -8.0484712685953 (Hartree) NormRD= 0.0000000018913 SCF= 9 Eeigen= -8.0484931203643 (Hartree) NormRD= 0.0000000000834 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3.8812269991564 n= 2 l= 0 -0.2102405703845 n= 2 l= 1 -0.0757985516670 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8.0484931203643 Ekin = 14.2181900100019 EHart = 7.0597974597523 Exc = -2.4934376485616 Eec = -33.1072496979451 Etot = Ekin + EHart + Exc + Eec Etot = -14.3226998767525 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.20939152393418 l mu 0 1 0.15168425691910 l mu 0 2 0.64683862511980 l mu 0 3 1.34315753288034 l mu 0 4 2.20990007702792 l mu 1 0 -0.07484990586244 l mu 1 1 0.21516492233772 l mu 1 2 0.68380808087084 l mu 1 3 1.34974219042756 l mu 1 4 2.21067923265697 l mu 2 0 0.17061961094754 l mu 2 1 0.56058310597134 l mu 2 2 1.15710508855456 l mu 2 3 1.95865525573262 l mu 2 4 2.96181266140105 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5