*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 24 max.ocupied.N 4 total.electron 24.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 7000 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.80000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 log.deri.R 2.40000 <<< 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 8.00000 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=-619.6407736648018 (Hartree) NormRD= 0.0526713729381 SCF= 2 Eeigen=-618.8729884173129 (Hartree) NormRD= 0.0588461634365 SCF= 3 Eeigen=-618.8618828317950 (Hartree) NormRD= 0.0587104088964 SCF= 4 Eeigen=-614.1684635698641 (Hartree) NormRD= 0.0403130622984 SCF= 5 Eeigen=-617.7449640671305 (Hartree) NormRD= 0.0368394259348 SCF= 6 Eeigen=-611.3231291269245 (Hartree) NormRD= 4.6840790949107 SCF= 7 Eeigen=-611.8164935203147 (Hartree) NormRD= 0.1139160800472 SCF= 8 Eeigen=-611.9116951915136 (Hartree) NormRD= 0.1076063400987 SCF= 9 Eeigen=-613.4937348560829 (Hartree) NormRD= 0.0286474821420 SCF= 10 Eeigen=-614.6986894338640 (Hartree) NormRD= 0.0048804346153 SCF= 11 Eeigen=-615.1928063271292 (Hartree) NormRD= 0.0006688130270 SCF= 12 Eeigen=-615.3505731862826 (Hartree) NormRD= 0.0001163658796 SCF= 13 Eeigen=-615.3817210024259 (Hartree) NormRD= 0.0000334300423 SCF= 14 Eeigen=-615.3769635977627 (Hartree) NormRD= 0.0000097086769 SCF= 15 Eeigen=-615.3714591050306 (Hartree) NormRD= 0.0000016623747 SCF= 16 Eeigen=-615.3691416557277 (Hartree) NormRD= 0.0000002066722 SCF= 17 Eeigen=-615.3675228074238 (Hartree) NormRD= 0.0000000169427 SCF= 18 Eeigen=-615.3693710164113 (Hartree) NormRD= 0.0000000143412 SCF= 19 Eeigen=-615.3653713297255 (Hartree) NormRD= 0.0000000556489 SCF= 20 Eeigen=-615.3670777587623 (Hartree) NormRD= 0.0000000087887 SCF= 21 Eeigen=-615.3678803014167 (Hartree) NormRD= 0.0000000002593 SCF= 22 Eeigen=-615.3680288567142 (Hartree) NormRD= 0.0000000000244 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -214.0079259557442 n= 2 l= 0 -24.1308346315932 n= 2 l= 1 -20.5408086653550 n= 3 l= 0 -2.6391177787804 n= 3 l= 1 -1.6518572166721 n= 3 l= 2 -0.1032463764877 n= 4 l= 0 -0.1400449498773 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -615.3680288567142 Ekin = 1038.6413565879789 EHart = 442.6356598411774 Exc = -46.2705310173852 Eec = -2478.0455812480777 Etot = Ekin + EHart + Exc + Eec Etot = -1043.0390958363066 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.13941162845342 l mu 0 1 0.18918008142355 l mu 0 2 0.67824474466071 l mu 0 3 1.33845890572854 l mu 0 4 2.11731305551520 l mu 1 0 -1.64595871856720 l mu 1 1 -0.01004224407111 l mu 1 2 0.30597294369140 l mu 1 3 0.82742421808612 l mu 1 4 1.54612407137809 l mu 2 0 -0.09868742931178 l mu 2 1 0.16982331412199 l mu 2 2 0.55495095955345 l mu 2 3 1.13521931503037 l mu 2 4 1.91167808071401 l mu 3 0 0.29038618879502 l mu 3 1 0.71167919160797 l mu 3 2 1.30276387982164 l mu 3 3 2.06885776933667 l mu 3 4 3.00389073568847 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5