*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca7.0 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 2.197 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 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=-404.2829647715020 (Hartree) NormRD= 0.8658545905080 SCF= 2 Eeigen=-403.8464975518256 (Hartree) NormRD= 0.7845602453902 SCF= 3 Eeigen=-403.8310426726152 (Hartree) NormRD= 0.7673690135681 SCF= 4 Eeigen=-403.1326126048814 (Hartree) NormRD= 0.1900075406247 SCF= 5 Eeigen=-402.6959529118284 (Hartree) NormRD= 0.0213620209756 SCF= 6 Eeigen=-402.5427543952396 (Hartree) NormRD= 0.0013908743155 SCF= 7 Eeigen=-402.5044577914045 (Hartree) NormRD= 0.0000593573112 SCF= 8 Eeigen=-402.4969585368528 (Hartree) NormRD= 0.0000020697863 SCF= 9 Eeigen=-402.4956166998013 (Hartree) NormRD= 0.0000000730224 SCF= 10 Eeigen=-402.4953737822289 (Hartree) NormRD= 0.0000000026017 SCF= 11 Eeigen=-402.4953242263776 (Hartree) NormRD= 0.0000000000933 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -144.6475101572073 n= 2 l= 0 -15.1343611882207 n= 2 l= 1 -12.2521954647894 n= 3 l= 0 -1.6695265025248 n= 3 l= 1 -0.9817429906263 n= 4 l= 0 -0.0944488989889 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -402.4953242263776 Ekin = 682.0705911210866 EHart = 287.5646187785786 Exc = -34.3732884119577 Eec = -1614.2257108462247 Etot = Ekin + EHart + Exc + Eec Etot = -678.9637893585173 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.66806917066658 l mu 0 1 -0.09594543009010 l mu 0 2 0.36403609735139 l mu 0 3 1.08826752121860 l mu 0 4 2.06403901344700 l mu 1 0 -0.97922964247572 l mu 1 1 0.02730218793417 l mu 1 2 0.50863691070749 l mu 1 3 1.26123681780690 l mu 1 4 2.26387324412288 l mu 2 0 -0.02928246115729 l mu 2 1 0.25869849471472 l mu 2 2 0.79539968026504 l mu 2 3 1.58144143231802 l mu 2 4 2.61994826528638 l mu 3 0 0.34700273033780 l mu 3 1 0.87169762286504 l mu 3 2 1.58925273735850 l mu 3 3 2.51783375854322 l mu 3 4 3.67078462470567 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5