*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 grid.num 10000 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 7 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.60000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 7.00000 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=-458.2786075036276 (Hartree) NormRD= 0.9549273651298 SCF= 2 Eeigen=-457.7630440106468 (Hartree) NormRD= 0.8628451171631 SCF= 3 Eeigen=-457.6888923821717 (Hartree) NormRD= 0.8436206084761 SCF= 4 Eeigen=-454.8849677174597 (Hartree) NormRD= 0.1815212757728 SCF= 5 Eeigen=-453.7519213594040 (Hartree) NormRD= 0.0418095724608 SCF= 6 Eeigen=-453.6661616486401 (Hartree) NormRD= 0.0019286980612 SCF= 7 Eeigen=-453.5920281238592 (Hartree) NormRD= 0.0000632584886 SCF= 8 Eeigen=-453.6161409808293 (Hartree) NormRD= 0.0000028926136 SCF= 9 Eeigen=-453.5991393032953 (Hartree) NormRD= 0.0000002179439 SCF= 10 Eeigen=-453.6090694003555 (Hartree) NormRD= 0.0000000557119 SCF= 11 Eeigen=-453.6034309875726 (Hartree) NormRD= 0.0000000177797 SCF= 12 Eeigen=-453.6067746368313 (Hartree) NormRD= 0.0000000097331 SCF= 13 Eeigen=-453.6045207296030 (Hartree) NormRD= 0.0000000030949 SCF= 14 Eeigen=-453.6058595099135 (Hartree) NormRD= 0.0000000010627 SCF= 15 Eeigen=-453.6050485836916 (Hartree) NormRD= 0.0000000003991 SCF= 16 Eeigen=-453.6055412206102 (Hartree) NormRD= 0.0000000001462 SCF= 17 Eeigen=-453.6054218830957 (Hartree) NormRD= 0.0000000000188 SCF= 18 Eeigen=-453.6054156275402 (Hartree) NormRD= 0.0000000000154 SCF= 19 Eeigen=-453.6054155060406 (Hartree) NormRD= 0.0000000000154 SCF= 20 Eeigen=-453.6054153847847 (Hartree) NormRD= 0.0000000000153 SCF= 21 Eeigen=-453.6054152637755 (Hartree) NormRD= 0.0000000000152 SCF= 22 Eeigen=-453.6054151430065 (Hartree) NormRD= 0.0000000000152 SCF= 23 Eeigen=-453.6054150224800 (Hartree) NormRD= 0.0000000000151 SCF= 24 Eeigen=-453.6054149021940 (Hartree) NormRD= 0.0000000000151 SCF= 25 Eeigen=-453.6054147821483 (Hartree) NormRD= 0.0000000000150 SCF= 26 Eeigen=-453.6054146623434 (Hartree) NormRD= 0.0000000000149 SCF= 27 Eeigen=-453.6054145427863 (Hartree) NormRD= 0.0000000000149 SCF= 28 Eeigen=-453.6054144234652 (Hartree) NormRD= 0.0000000000148 SCF= 29 Eeigen=-453.6054143043854 (Hartree) NormRD= 0.0000000000148 SCF= 30 Eeigen=-453.6054141855590 (Hartree) NormRD= 0.0000000000147 SCF= 31 Eeigen=-453.6054140669408 (Hartree) NormRD= 0.0000000000146 SCF= 32 Eeigen=-453.6054139485700 (Hartree) NormRD= 0.0000000000146 SCF= 33 Eeigen=-453.6054138304445 (Hartree) NormRD= 0.0000000000145 SCF= 34 Eeigen=-453.6054137125582 (Hartree) NormRD= 0.0000000000145 SCF= 35 Eeigen=-453.6054135949034 (Hartree) NormRD= 0.0000000000144 SCF= 36 Eeigen=-453.6054134774818 (Hartree) NormRD= 0.0000000000143 SCF= 37 Eeigen=-453.6054133603061 (Hartree) NormRD= 0.0000000000143 SCF= 38 Eeigen=-453.6054132433615 (Hartree) NormRD= 0.0000000000142 SCF= 39 Eeigen=-453.6054131266497 (Hartree) NormRD= 0.0000000000142 SCF= 40 Eeigen=-453.6054130101764 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -161.0599758447385 n= 2 l= 0 -17.3413089718480 n= 2 l= 1 -14.2270731877221 n= 3 l= 0 -1.9681745656333 n= 3 l= 1 -1.1962223813244 n= 3 l= 2 -0.0863003657928 n= 4 l= 0 -0.1202102328324 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -453.6054130101764 Ekin = 766.6419362473277 EHart = 320.9428605857135 Exc = -37.1561808196153 Eec = -1812.9754255715720 Etot = Ekin + EHart + Exc + Eec Etot = -762.5468095581460 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.96657719401900 l mu 0 1 -0.12188618512740 l mu 0 2 0.33031496722970 l mu 0 3 1.03999396859695 l mu 0 4 2.00647366239411 l mu 1 0 -1.19414714432798 l mu 1 1 0.00911384562366 l mu 1 2 0.47181218568229 l mu 1 3 1.20583976318985 l mu 1 4 2.18967825593419 l mu 2 0 -0.08456527600222 l mu 2 1 0.23422541886632 l mu 2 2 0.76288605784040 l mu 2 3 1.54415834114378 l mu 2 4 2.57990902324694 l mu 3 0 0.35036307104385 l mu 3 1 0.87203219866091 l mu 3 2 1.58756683319749 l mu 3 3 2.50989115974872 l mu 3 4 3.65197893418132 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5