*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt7.5_2 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 0.00000000000001 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.37000 local.origin.ratio 1.50000 log.deri.RadF.calc OFF log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-19122.4936347598778 (Hartree) NormRD=155954.6283353717590 SCF= 2 Eeigen=-15162.8714159499777 (Hartree) NormRD=212694.8832840964897 SCF= 3 Eeigen=-12157.9282091717014 (Hartree) NormRD=208647.6392158960807 SCF= 4 Eeigen=-12184.7610862735346 (Hartree) NormRD=186291.3089198227681 SCF= 5 Eeigen=-12392.3129222877687 (Hartree) NormRD=41495.0152752473005 SCF= 6 Eeigen=-11230.4183483769921 (Hartree) NormRD=4985.8262976610713 SCF= 7 Eeigen=-11078.9766466698984 (Hartree) NormRD=317.3686213499766 SCF= 8 Eeigen=-11303.4867871849674 (Hartree) NormRD= 27.0164032426287 SCF= 9 Eeigen=-11063.6623708210536 (Hartree) NormRD= 14.7452927737005 SCF= 10 Eeigen=-11390.1279814281334 (Hartree) NormRD= 20.4892197103107 SCF= 11 Eeigen=-11221.6919739112291 (Hartree) NormRD= 0.6485941245597 SCF= 12 Eeigen=-11182.4637807963536 (Hartree) NormRD= 0.0481004715094 SCF= 13 Eeigen=-11179.0156845919755 (Hartree) NormRD= 0.0166439410627 SCF= 14 Eeigen=-11180.1751926178476 (Hartree) NormRD= 0.0027391457602 SCF= 15 Eeigen=-11180.1705479691464 (Hartree) NormRD= 0.0002594476421 SCF= 16 Eeigen=-11180.4326937446531 (Hartree) NormRD= 0.0000229202117 SCF= 17 Eeigen=-11180.2657647174183 (Hartree) NormRD= 0.0000090794123 SCF= 18 Eeigen=-11180.4942396552124 (Hartree) NormRD= 0.0000100807650 SCF= 19 Eeigen=-11180.3647771987926 (Hartree) NormRD= 0.0000000259192 SCF= 20 Eeigen=-11180.3726273065731 (Hartree) NormRD= 0.0000000125136 SCF= 21 Eeigen=-11180.3779306217984 (Hartree) NormRD= 0.0000000170941 SCF= 22 Eeigen=-11180.3733080749025 (Hartree) NormRD= 0.0000000024120 SCF= 23 Eeigen=-11180.3725416492307 (Hartree) NormRD= 0.0000000008302 SCF= 24 Eeigen=-11180.3724451626531 (Hartree) NormRD= 0.0000000001328 SCF= 25 Eeigen=-11180.3723961965825 (Hartree) NormRD= 0.0000000000408 SCF= 26 Eeigen=-11180.3723637978201 (Hartree) NormRD= 0.0000000000352 SCF= 27 Eeigen=-11180.3723626544033 (Hartree) NormRD= 0.0000000000350 SCF= 28 Eeigen=-11180.3723622119433 (Hartree) NormRD= 0.0000000000349 SCF= 29 Eeigen=-11180.3723617851829 (Hartree) NormRD= 0.0000000000348 SCF= 30 Eeigen=-11180.3723613541461 (Hartree) NormRD= 0.0000000000347 SCF= 31 Eeigen=-11180.3723609269182 (Hartree) NormRD= 0.0000000000347 SCF= 32 Eeigen=-11180.3723604778806 (Hartree) NormRD= 0.0000000000346 SCF= 33 Eeigen=-11180.3723600411031 (Hartree) NormRD= 0.0000000000345 SCF= 34 Eeigen=-11180.3723596171367 (Hartree) NormRD= 0.0000000000344 SCF= 35 Eeigen=-11180.3723591712569 (Hartree) NormRD= 0.0000000000343 SCF= 36 Eeigen=-11180.3723587375789 (Hartree) NormRD= 0.0000000000343 SCF= 37 Eeigen=-11180.3723583198189 (Hartree) NormRD= 0.0000000000342 SCF= 38 Eeigen=-11180.3723578770914 (Hartree) NormRD= 0.0000000000341 SCF= 39 Eeigen=-11180.3723574466785 (Hartree) NormRD= 0.0000000000340 SCF= 40 Eeigen=-11180.3723570320471 (Hartree) NormRD= 0.0000000000340 SCF= 41 Eeigen=-11180.3723565869768 (Hartree) NormRD= 0.0000000000339 SCF= 42 Eeigen=-11180.3723561657171 (Hartree) NormRD= 0.0000000000338 SCF= 43 Eeigen=-11180.3723557444482 (Hartree) NormRD= 0.0000000000337 SCF= 44 Eeigen=-11180.3723553239452 (Hartree) NormRD= 0.0000000000336 SCF= 45 Eeigen=-11180.3723548940161 (Hartree) NormRD= 0.0000000000336 SCF= 46 Eeigen=-11180.3723544643362 (Hartree) NormRD= 0.0000000000335 SCF= 47 Eeigen=-11180.3723540319643 (Hartree) NormRD= 0.0000000000334 SCF= 48 Eeigen=-11180.3723536288235 (Hartree) NormRD= 0.0000000000333 SCF= 49 Eeigen=-11180.3723531967225 (Hartree) NormRD= 0.0000000000333 SCF= 50 Eeigen=-11180.3723527750844 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2829.9088067283619 n= 2 l= 0 -494.9950468567977 n= 2 l= 1 -430.9524957402496 n= 3 l= 0 -118.0688227170692 n= 3 l= 1 -99.3853076963223 n= 3 l= 2 -77.6493694717368 n= 4 l= 0 -24.9758279141872 n= 4 l= 1 -18.8471248242379 n= 4 l= 2 -11.0800621428521 n= 4 l= 3 -2.8113834523215 n= 5 l= 0 -3.7283473552213 n= 5 l= 1 -2.1086942906211 n= 5 l= 2 -0.2779278170132 n= 6 l= 0 -0.2369284152272 n= 6 l= 1 -0.0323465769334 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11180.3723527750844 Ekin = 20234.4064487723808 EHart = 7155.3205742547261 Exc = -249.0934405884086 Eec = -45408.1727183654875 Etot = Ekin + EHart + Exc + Eec Etot = -18267.5391359267887 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.72582005024476 l mu 0 1 -0.27070459320450 l mu 0 2 0.14831289214781 l mu 0 3 0.69706835711139 l mu 0 4 1.47574323119735 l mu 1 0 -2.10555694788345 l mu 1 1 -0.04095565315644 l mu 1 2 0.31798140130077 l mu 1 3 0.92031217600500 l mu 1 4 1.74566919807538 l mu 2 0 -0.27568368795601 l mu 2 1 0.18685002760382 l mu 2 2 0.65532825990535 l mu 2 3 1.35710079825220 l mu 2 4 2.27634225924082 l mu 3 0 0.30425919395498 l mu 3 1 0.70855213124900 l mu 3 2 1.24039556372283 l mu 3 3 1.97007802905102 l mu 3 4 2.92911682184255 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5