*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ar7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 18 max.ocupied.N 3 total.electron 18.0000 valence.electron 8.0000 <<< 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 0.00000000001000 <<< 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 3.10000 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 0.02000 pcc.ratio.origin 15.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 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=-305.9424622245720 (Hartree) NormRD= 0.3262027839467 SCF= 2 Eeigen=-305.6550959480788 (Hartree) NormRD= 0.2802764425334 SCF= 3 Eeigen=-305.6497823934275 (Hartree) NormRD= 0.2761404726910 SCF= 4 Eeigen=-305.2939762627214 (Hartree) NormRD= 0.0687796364041 SCF= 5 Eeigen=-305.1957112606481 (Hartree) NormRD= 0.0079687724471 SCF= 6 Eeigen=-305.1736702266517 (Hartree) NormRD= 0.0005324633431 SCF= 7 Eeigen=-305.1680667035215 (Hartree) NormRD= 0.0000230625033 SCF= 8 Eeigen=-305.1679618978846 (Hartree) NormRD= 0.0000008076631 SCF= 9 Eeigen=-305.1673948634357 (Hartree) NormRD= 0.0000000280253 SCF= 10 Eeigen=-305.1676301005692 (Hartree) NormRD= 0.0000000011251 SCF= 11 Eeigen=-305.1674647412171 (Hartree) NormRD= 0.0000000000557 SCF= 12 Eeigen=-305.1675617017626 (Hartree) NormRD= 0.0000000000114 SCF= 13 Eeigen=-305.1675583276781 (Hartree) NormRD= 0.0000000000096 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -114.3089638251214 n= 2 l= 0 -10.8807980440853 n= 2 l= 1 -8.4528109941422 n= 3 l= 0 -0.8898332958843 n= 3 l= 1 -0.3819170054405 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -305.1675583276781 Ekin = 529.5114566315175 EHart = 232.3837601146692 Exc = -29.3704107583032 Eec = -1260.6105396693633 Etot = Ekin + EHart + Exc + Eec Etot = -528.0857336814798 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.88768229605330 l mu 0 1 0.06602113367000 l mu 0 2 0.56006447501544 l mu 0 3 1.33477979511734 l mu 0 4 2.35850349103556 l mu 1 0 -0.37967724698266 l mu 1 1 0.17692512533001 l mu 1 2 0.70602062903721 l mu 1 3 1.49921074303036 l mu 1 4 2.53248960839592 l mu 2 0 0.18236346552566 l mu 2 1 0.47468571185149 l mu 2 2 1.01036819234493 l mu 2 3 1.80355817514967 l mu 2 4 2.84777242354345 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5