*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N3.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 7 max.ocupied.N 2 total.electron 7.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.705 grid.num 9000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 0.95000 local.origin.ratio 3.80000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.14000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 3.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.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=-29.9107687933203 (Hartree) NormRD= 0.0213812245184 SCF= 2 Eeigen=-30.0425748349757 (Hartree) NormRD= 0.0188848880654 SCF= 3 Eeigen=-30.0284107413612 (Hartree) NormRD= 0.0183412523341 SCF= 4 Eeigen=-29.5440298107193 (Hartree) NormRD= 0.0046800898043 SCF= 5 Eeigen=-29.1862638370550 (Hartree) NormRD= 0.0007096546045 SCF= 6 Eeigen=-29.0156748532475 (Hartree) NormRD= 0.0001688983613 SCF= 7 Eeigen=-28.9439335740258 (Hartree) NormRD= 0.0000383552018 SCF= 8 Eeigen=-28.9282422044167 (Hartree) NormRD= 0.0000014083030 SCF= 9 Eeigen=-28.9254128420495 (Hartree) NormRD= 0.0000000524177 SCF= 10 Eeigen=-28.9247403477495 (Hartree) NormRD= 0.0000000023100 SCF= 11 Eeigen=-28.9246265627625 (Hartree) NormRD= 0.0000000000963 SCF= 12 Eeigen=-28.9246099279806 (Hartree) NormRD= 0.0000000000037 SCF= 13 Eeigen=-28.9246095256587 (Hartree) NormRD= 0.0000000000032 SCF= 14 Eeigen=-28.9246095208468 (Hartree) NormRD= 0.0000000000032 SCF= 15 Eeigen=-28.9246095160399 (Hartree) NormRD= 0.0000000000032 SCF= 16 Eeigen=-28.9246095112378 (Hartree) NormRD= 0.0000000000032 SCF= 17 Eeigen=-28.9246095064410 (Hartree) NormRD= 0.0000000000032 SCF= 18 Eeigen=-28.9246095016487 (Hartree) NormRD= 0.0000000000032 SCF= 19 Eeigen=-28.9246094968613 (Hartree) NormRD= 0.0000000000031 SCF= 20 Eeigen=-28.9246094920789 (Hartree) NormRD= 0.0000000000031 SCF= 21 Eeigen=-28.9246094873015 (Hartree) NormRD= 0.0000000000031 SCF= 22 Eeigen=-28.9246094825287 (Hartree) NormRD= 0.0000000000031 SCF= 23 Eeigen=-28.9246094777611 (Hartree) NormRD= 0.0000000000031 SCF= 24 Eeigen=-28.9246094730000 (Hartree) NormRD= 0.0000000000031 SCF= 25 Eeigen=-28.9246094682424 (Hartree) NormRD= 0.0000000000031 SCF= 26 Eeigen=-28.9246094634868 (Hartree) NormRD= 0.0000000000031 SCF= 27 Eeigen=-28.9246094587385 (Hartree) NormRD= 0.0000000000031 SCF= 28 Eeigen=-28.9246094539951 (Hartree) NormRD= 0.0000000000031 SCF= 29 Eeigen=-28.9246094492563 (Hartree) NormRD= 0.0000000000031 SCF= 30 Eeigen=-28.9246094445228 (Hartree) NormRD= 0.0000000000031 SCF= 31 Eeigen=-28.9246094397938 (Hartree) NormRD= 0.0000000000031 SCF= 32 Eeigen=-28.9246094350698 (Hartree) NormRD= 0.0000000000031 SCF= 33 Eeigen=-28.9246094303510 (Hartree) NormRD= 0.0000000000031 SCF= 34 Eeigen=-28.9246094256358 (Hartree) NormRD= 0.0000000000031 SCF= 35 Eeigen=-28.9246094209262 (Hartree) NormRD= 0.0000000000030 SCF= 36 Eeigen=-28.9246094162214 (Hartree) NormRD= 0.0000000000030 SCF= 37 Eeigen=-28.9246094115213 (Hartree) NormRD= 0.0000000000030 SCF= 38 Eeigen=-28.9246094068261 (Hartree) NormRD= 0.0000000000030 SCF= 39 Eeigen=-28.9246094021357 (Hartree) NormRD= 0.0000000000030 SCF= 40 Eeigen=-28.9246093974500 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -13.7956073012871 n= 2 l= 0 -0.5278337876766 n= 2 l= 1 -0.0925757398408 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -28.9246093974500 Ekin = 54.6650322688420 EHart = 26.9881975895902 Exc = -6.3250077528886 Eec = -129.2373148301529 Etot = Ekin + EHart + Exc + Eec Etot = -53.9090927246093 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.52585484679632 l mu 0 1 1.06960404856075 l mu 0 2 3.53077391922816 l mu 0 3 6.91835310806145 l mu 0 4 11.07947892054984 l mu 1 0 -0.09022425283216 l mu 1 1 1.22827884407182 l mu 1 2 3.51619058534781 l mu 1 3 6.79453681436105 l mu 1 4 11.06328820717898 l mu 2 0 1.04675013239641 l mu 2 1 2.90563498186157 l mu 2 2 5.69762506547323 l mu 2 3 9.43342314492779 l mu 2 4 14.10664688456189 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5