*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N4.0 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 1.792 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 4.00000 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=-29.9985252528645 (Hartree) NormRD= 0.0075186752106 SCF= 2 Eeigen=-30.1307885232848 (Hartree) NormRD= 0.0058348209018 SCF= 3 Eeigen=-30.1265588186851 (Hartree) NormRD= 0.0057411144233 SCF= 4 Eeigen=-29.8655360433041 (Hartree) NormRD= 0.0014812849464 SCF= 5 Eeigen=-29.6717142605042 (Hartree) NormRD= 0.0002410988241 SCF= 6 Eeigen=-29.5780058979670 (Hartree) NormRD= 0.0000664599141 SCF= 7 Eeigen=-29.5368214931405 (Hartree) NormRD= 0.0000151116871 SCF= 8 Eeigen=-29.5289845836543 (Hartree) NormRD= 0.0000004661958 SCF= 9 Eeigen=-29.5263719868357 (Hartree) NormRD= 0.0000000258864 SCF= 10 Eeigen=-29.5262197716605 (Hartree) NormRD= 0.0000000008406 SCF= 11 Eeigen=-29.5260555749507 (Hartree) NormRD= 0.0000000000765 SCF= 12 Eeigen=-29.5260711219653 (Hartree) NormRD= 0.0000000000037 SCF= 13 Eeigen=-29.5260705073881 (Hartree) NormRD= 0.0000000000033 SCF= 14 Eeigen=-29.5260704962744 (Hartree) NormRD= 0.0000000000033 SCF= 15 Eeigen=-29.5260704851757 (Hartree) NormRD= 0.0000000000033 SCF= 16 Eeigen=-29.5260704740922 (Hartree) NormRD= 0.0000000000033 SCF= 17 Eeigen=-29.5260704630237 (Hartree) NormRD= 0.0000000000033 SCF= 18 Eeigen=-29.5260704519703 (Hartree) NormRD= 0.0000000000032 SCF= 19 Eeigen=-29.5260704409337 (Hartree) NormRD= 0.0000000000032 SCF= 20 Eeigen=-29.5260704299086 (Hartree) NormRD= 0.0000000000032 SCF= 21 Eeigen=-29.5260704189001 (Hartree) NormRD= 0.0000000000032 SCF= 22 Eeigen=-29.5260704079066 (Hartree) NormRD= 0.0000000000032 SCF= 23 Eeigen=-29.5260703969280 (Hartree) NormRD= 0.0000000000032 SCF= 24 Eeigen=-29.5260703859642 (Hartree) NormRD= 0.0000000000032 SCF= 25 Eeigen=-29.5260703750154 (Hartree) NormRD= 0.0000000000032 SCF= 26 Eeigen=-29.5260703640813 (Hartree) NormRD= 0.0000000000032 SCF= 27 Eeigen=-29.5260703531622 (Hartree) NormRD= 0.0000000000032 SCF= 28 Eeigen=-29.5260703422579 (Hartree) NormRD= 0.0000000000032 SCF= 29 Eeigen=-29.5260703313684 (Hartree) NormRD= 0.0000000000032 SCF= 30 Eeigen=-29.5260703204936 (Hartree) NormRD= 0.0000000000032 SCF= 31 Eeigen=-29.5260703096335 (Hartree) NormRD= 0.0000000000032 SCF= 32 Eeigen=-29.5260702987881 (Hartree) NormRD= 0.0000000000032 SCF= 33 Eeigen=-29.5260702879554 (Hartree) NormRD= 0.0000000000031 SCF= 34 Eeigen=-29.5260702771416 (Hartree) NormRD= 0.0000000000031 SCF= 35 Eeigen=-29.5260702663403 (Hartree) NormRD= 0.0000000000031 SCF= 36 Eeigen=-29.5260702555538 (Hartree) NormRD= 0.0000000000031 SCF= 37 Eeigen=-29.5260702447818 (Hartree) NormRD= 0.0000000000031 SCF= 38 Eeigen=-29.5260702340242 (Hartree) NormRD= 0.0000000000031 SCF= 39 Eeigen=-29.5260702232814 (Hartree) NormRD= 0.0000000000031 SCF= 40 Eeigen=-29.5260702125530 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -13.9045240485084 n= 2 l= 0 -0.5978235374817 n= 2 l= 1 -0.1737916801910 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -29.5260702125530 Ekin = 54.1992189589138 EHart = 26.4671068830326 Exc = -6.2430060442828 Eec = -128.4369671090176 Etot = Ekin + EHart + Exc + Eec Etot = -54.0136473113540 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.59591948000437 l mu 0 1 0.67548714320128 l mu 0 2 2.48642704362028 l mu 0 3 5.04347536871335 l mu 0 4 8.25039030942912 l mu 1 0 -0.17178636327984 l mu 1 1 0.83918788670286 l mu 1 2 2.53815410348753 l mu 1 3 4.98032157732672 l mu 1 4 8.16291351965545 l mu 2 0 0.78067021612642 l mu 2 1 2.17345810521444 l mu 2 2 4.26541613825519 l mu 2 3 7.06982620153966 l mu 2 4 10.58151153791023 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5