*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 11 max.ocupied.N 3 total.electron 11.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.398 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.05000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 3 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 4.30000 log.deri.RadF.calc OFF 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 11.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-86.6020897458993 (Hartree) NormRD= 0.0160861522601 SCF= 2 Eeigen=-86.6498879840898 (Hartree) NormRD= 0.0102509012939 SCF= 3 Eeigen=-86.6479347588511 (Hartree) NormRD= 0.0101917755831 SCF= 4 Eeigen=-86.3100501167884 (Hartree) NormRD= 0.0025583828191 SCF= 5 Eeigen=-86.1283268275837 (Hartree) NormRD= 0.0002935754290 SCF= 6 Eeigen=-86.0659205855803 (Hartree) NormRD= 0.0000189540461 SCF= 7 Eeigen=-86.0508903390073 (Hartree) NormRD= 0.0000007778813 SCF= 8 Eeigen=-86.0482843339178 (Hartree) NormRD= 0.0000000245481 SCF= 9 Eeigen=-86.0481222793804 (Hartree) NormRD= 0.0000000035212 SCF= 10 Eeigen=-86.0476117360276 (Hartree) NormRD= 0.0000000010374 SCF= 11 Eeigen=-86.0478563486664 (Hartree) NormRD= 0.0000000003765 SCF= 12 Eeigen=-86.0476946909212 (Hartree) NormRD= 0.0000000001580 SCF= 13 Eeigen=-86.0477338318167 (Hartree) NormRD= 0.0000000000231 SCF= 14 Eeigen=-86.0477361927641 (Hartree) NormRD= 0.0000000000188 SCF= 15 Eeigen=-86.0477362420263 (Hartree) NormRD= 0.0000000000188 SCF= 16 Eeigen=-86.0477362867103 (Hartree) NormRD= 0.0000000000187 SCF= 17 Eeigen=-86.0477363313033 (Hartree) NormRD= 0.0000000000186 SCF= 18 Eeigen=-86.0477363758044 (Hartree) NormRD= 0.0000000000185 SCF= 19 Eeigen=-86.0477364202144 (Hartree) NormRD= 0.0000000000184 SCF= 20 Eeigen=-86.0477364645332 (Hartree) NormRD= 0.0000000000184 SCF= 21 Eeigen=-86.0477365087616 (Hartree) NormRD= 0.0000000000183 SCF= 22 Eeigen=-86.0477365528982 (Hartree) NormRD= 0.0000000000182 SCF= 23 Eeigen=-86.0477365969456 (Hartree) NormRD= 0.0000000000181 SCF= 24 Eeigen=-86.0477366409021 (Hartree) NormRD= 0.0000000000181 SCF= 25 Eeigen=-86.0477366847683 (Hartree) NormRD= 0.0000000000180 SCF= 26 Eeigen=-86.0477367285448 (Hartree) NormRD= 0.0000000000179 SCF= 27 Eeigen=-86.0477367722306 (Hartree) NormRD= 0.0000000000179 SCF= 28 Eeigen=-86.0477368158270 (Hartree) NormRD= 0.0000000000178 SCF= 29 Eeigen=-86.0477368593351 (Hartree) NormRD= 0.0000000000177 SCF= 30 Eeigen=-86.0477369027527 (Hartree) NormRD= 0.0000000000176 SCF= 31 Eeigen=-86.0477369460827 (Hartree) NormRD= 0.0000000000176 SCF= 32 Eeigen=-86.0477369893222 (Hartree) NormRD= 0.0000000000175 SCF= 33 Eeigen=-86.0477370324739 (Hartree) NormRD= 0.0000000000174 SCF= 34 Eeigen=-86.0477370755368 (Hartree) NormRD= 0.0000000000173 SCF= 35 Eeigen=-86.0477371185114 (Hartree) NormRD= 0.0000000000173 SCF= 36 Eeigen=-86.0477371613978 (Hartree) NormRD= 0.0000000000172 SCF= 37 Eeigen=-86.0477372041966 (Hartree) NormRD= 0.0000000000171 SCF= 38 Eeigen=-86.0477372469071 (Hartree) NormRD= 0.0000000000171 SCF= 39 Eeigen=-86.0477372895301 (Hartree) NormRD= 0.0000000000170 SCF= 40 Eeigen=-86.0477373320663 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -37.7830229854823 n= 2 l= 0 -2.0576278348708 n= 2 l= 1 -1.0456240784502 n= 3 l= 0 -0.0926912206593 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -86.0477373320663 Ekin = 161.4942014843488 EHart = 80.0140290409374 Exc = -13.5515965191813 Eec = -389.6812609127310 Etot = Ekin + EHart + Exc + Eec Etot = -161.7246269066261 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -2.05634101694005 l mu 0 1 -0.09562219638021 l mu 0 2 0.14305412898179 l mu 0 3 0.51249814690840 l mu 0 4 1.03148265461797 l mu 1 0 -1.04180306310786 l mu 1 1 0.00240725343033 l mu 1 2 0.24690032340436 l mu 1 3 0.64276242968047 l mu 1 4 1.18819099911771 l mu 2 0 0.10695067844804 l mu 2 1 0.37210374333014 l mu 2 2 0.76045520878097 l mu 2 3 1.27126437208794 l mu 2 4 1.90813394864880 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5