*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 20 max.ocupied.N 4 total.electron 20.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.70000 local.origin.ratio 3.30000 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 0.10000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 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=-404.2872687230891 (Hartree) NormRD= 0.9200420948327 SCF= 2 Eeigen=-403.8511196852724 (Hartree) NormRD= 0.8345046833996 SCF= 3 Eeigen=-403.7997183458398 (Hartree) NormRD= 0.8157944611860 SCF= 4 Eeigen=-401.8797600911049 (Hartree) NormRD= 0.1772278892549 SCF= 5 Eeigen=-400.4763795054731 (Hartree) NormRD= 0.0343290244132 SCF= 6 Eeigen=-400.0881015824196 (Hartree) NormRD= 0.0017041894892 SCF= 7 Eeigen=-399.9904651325222 (Hartree) NormRD= 0.0000572986823 SCF= 8 Eeigen=-399.9754026914950 (Hartree) NormRD= 0.0000019911423 SCF= 9 Eeigen=-399.9717333854766 (Hartree) NormRD= 0.0000000677281 SCF= 10 Eeigen=-399.9714169840312 (Hartree) NormRD= 0.0000000025039 SCF= 11 Eeigen=-399.9713338474251 (Hartree) NormRD= 0.0000000001128 SCF= 12 Eeigen=-399.9712027262077 (Hartree) NormRD= 0.0000000000091 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -144.5134908139296 n= 2 l= 0 -15.0072954405637 n= 2 l= 1 -12.1248925719530 n= 3 l= 0 -1.5569367451836 n= 3 l= 1 -0.8722576966269 n= 4 l= 0 0.0835724423129 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -399.9712027262077 Ekin = 682.9478718203951 EHart = 289.8646215414478 Exc = -34.5000732565640 Eec = -1617.0153378102850 Etot = Ekin + EHart + Exc + Eec Etot = -678.7029177050061 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.55553663426384 l mu 0 1 0.08053992981991 l mu 0 2 1.12018351772992 l mu 0 3 2.67931593343495 l mu 0 4 4.65239663165945 l mu 1 0 -0.86985433258189 l mu 1 1 0.27289363178957 l mu 1 2 1.36932219790156 l mu 1 3 2.98315587819825 l mu 1 4 5.06318019640470 l mu 2 0 0.08577887259393 l mu 2 1 0.67135693131013 l mu 2 2 1.83072835720353 l mu 2 3 3.52678800419288 l mu 2 4 5.73473185908094 l mu 3 0 0.73893960970523 l mu 3 1 1.77201406067382 l mu 3 2 3.20913561114221 l mu 3 3 5.11421871492226 l mu 3 4 7.51693349657188 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5