*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn6.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 25 max.ocupied.N 4 total.electron 25.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 6000 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 1.60000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 log.deri.R 2.90000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.30000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 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=-683.9482078014507 (Hartree) NormRD= 0.0308923785726 SCF= 2 Eeigen=-683.0852652358436 (Hartree) NormRD= 0.0197305024334 SCF= 3 Eeigen=-683.0611064963327 (Hartree) NormRD= 0.0194637541482 SCF= 4 Eeigen=-681.2945860147278 (Hartree) NormRD= 0.0048360412508 SCF= 5 Eeigen=-680.1108294287675 (Hartree) NormRD= 0.0020727218690 SCF= 6 Eeigen=-679.3963821615898 (Hartree) NormRD= 0.0007782374218 SCF= 7 Eeigen=-679.4172231759746 (Hartree) NormRD= 0.0001072259383 SCF= 8 Eeigen=-679.0913669866592 (Hartree) NormRD= 0.0001421055877 SCF= 9 Eeigen=-679.2474580202542 (Hartree) NormRD= 0.0000000935207 SCF= 10 Eeigen=-679.2490177621034 (Hartree) NormRD= 0.0000001114582 SCF= 11 Eeigen=-679.2506271808267 (Hartree) NormRD= 0.0000000350579 SCF= 12 Eeigen=-679.2490666955658 (Hartree) NormRD= 0.0000000128971 SCF= 13 Eeigen=-679.2479343789100 (Hartree) NormRD= 0.0000000044747 SCF= 14 Eeigen=-679.2474884683057 (Hartree) NormRD= 0.0000000009795 SCF= 15 Eeigen=-679.2472207686316 (Hartree) NormRD= 0.0000000001001 SCF= 16 Eeigen=-679.2471906921153 (Hartree) NormRD= 0.0000000000119 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -233.8407123929941 n= 2 l= 0 -26.8722052725240 n= 2 l= 1 -23.0683517364949 n= 3 l= 0 -3.0477625973239 n= 3 l= 1 -1.9726788874099 n= 3 l= 2 -0.2313176079690 n= 4 l= 0 -0.1615291915786 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -679.2471906921153 Ekin = 1144.6679895310758 EHart = 486.4836907417958 Exc = -49.4559739701368 Eec = -2731.4240262437065 Etot = Ekin + EHart + Exc + Eec Etot = -1149.7283199409717 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.16069385441959 l mu 0 1 0.34477819665007 l mu 0 2 1.10795745863384 l mu 0 3 2.06954130652467 l mu 0 4 3.16968342907368 l mu 1 0 -1.96502463845915 l mu 1 1 0.00796941276583 l mu 1 2 0.51465766712066 l mu 1 3 1.34541790902414 l mu 1 4 2.47575500994263 l mu 2 0 -0.22368701022094 l mu 2 1 0.25939081075927 l mu 2 2 0.86885548342598 l mu 2 3 1.79821491093845 l mu 2 4 3.03955664046174 l mu 3 0 0.44219131742739 l mu 3 1 1.08677416116132 l mu 3 2 2.00108876640243 l mu 3 3 3.18026326486078 l mu 3 4 4.58606663927288 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5