*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt7.5 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 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 80 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.90000 local.origin.ratio 2.00000 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 0.50000 pcc.ratio.origin 3.00000 <<< 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=-19124.4971651579435 (Hartree) NormRD=155943.3178163802368 SCF= 2 Eeigen=-15164.9026605501876 (Hartree) NormRD=212686.0165888078336 SCF= 3 Eeigen=-12159.9367205238232 (Hartree) NormRD=208634.2941650889406 SCF= 4 Eeigen=-12186.6921087298797 (Hartree) NormRD=186310.1252237993176 SCF= 5 Eeigen=-12393.6490729894740 (Hartree) NormRD=41488.2134264121923 SCF= 6 Eeigen=-11226.6370443273609 (Hartree) NormRD=4999.9358948436620 SCF= 7 Eeigen=-11068.0988331771132 (Hartree) NormRD=314.5692599360402 SCF= 8 Eeigen=-11313.4562777863248 (Hartree) NormRD= 29.2315383957057 SCF= 9 Eeigen=-11044.9960490364974 (Hartree) NormRD= 18.4292972415291 SCF= 10 Eeigen=-11479.8688674670320 (Hartree) NormRD= 27.0333329150043 SCF= 11 Eeigen=-11267.7150203342990 (Hartree) NormRD= 1.3353069083319 SCF= 12 Eeigen=-11196.8340891419793 (Hartree) NormRD= 0.1391191365616 SCF= 13 Eeigen=-11179.8015980584078 (Hartree) NormRD= 0.0545720532812 SCF= 14 Eeigen=-11178.4800719638770 (Hartree) NormRD= 0.0095653175334 SCF= 15 Eeigen=-11178.4384201983248 (Hartree) NormRD= 0.0003506703577 SCF= 16 Eeigen=-11176.8386562807518 (Hartree) NormRD= 0.0002949647226 SCF= 17 Eeigen=-11179.1104846307680 (Hartree) NormRD= 0.0006941853776 SCF= 18 Eeigen=-11178.1624101585694 (Hartree) NormRD= 0.0000509822092 SCF= 19 Eeigen=-11177.8511908820929 (Hartree) NormRD= 0.0000029882418 SCF= 20 Eeigen=-11177.7722285108430 (Hartree) NormRD= 0.0000006605981 SCF= 21 Eeigen=-11177.7550140542589 (Hartree) NormRD= 0.0000001756699 SCF= 22 Eeigen=-11177.7631354907644 (Hartree) NormRD= 0.0000000102078 SCF= 23 Eeigen=-11177.7575828120025 (Hartree) NormRD= 0.0000000084316 SCF= 24 Eeigen=-11177.7605234388029 (Hartree) NormRD= 0.0000000122105 SCF= 25 Eeigen=-11177.7587410147171 (Hartree) NormRD= 0.0000000030804 SCF= 26 Eeigen=-11177.7581400121744 (Hartree) NormRD= 0.0000000007269 SCF= 27 Eeigen=-11177.7581201019202 (Hartree) NormRD= 0.0000000001029 SCF= 28 Eeigen=-11177.7580400711868 (Hartree) NormRD= 0.0000000000325 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2829.8740102593474 n= 2 l= 0 -494.9589050903551 n= 2 l= 1 -430.9164259255731 n= 3 l= 0 -118.0330554592514 n= 3 l= 1 -99.3495439183344 n= 3 l= 2 -77.6134605738028 n= 4 l= 0 -24.9401695504092 n= 4 l= 1 -18.8114620799235 n= 4 l= 2 -11.0443690976483 n= 4 l= 3 -2.7757801758018 n= 5 l= 0 -3.6939277147680 n= 5 l= 1 -2.0758503582608 n= 5 l= 2 -0.2526656577812 n= 6 l= 0 -0.2247946908017 n= 6 l= 1 -0.0252055784107 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11177.7580400711868 Ekin = 20234.3947491876024 EHart = 7157.9818124608628 Exc = -249.1442023203399 Eec = -45410.8024491518445 Etot = Ekin + EHart + Exc + Eec Etot = -18267.5700898237192 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.22438239729120 l mu 0 1 0.17713516962950 l mu 0 2 0.74123329745777 l mu 0 3 1.50443313074395 l mu 0 4 2.38912692849926 l mu 1 0 -0.02450921650623 l mu 1 1 0.34148281387417 l mu 1 2 0.94663989378797 l mu 1 3 1.73528747794230 l mu 1 4 2.67341874908727 l mu 2 0 -0.25117036391579 l mu 2 1 0.19160723917517 l mu 2 2 0.66261579744096 l mu 2 3 1.36449401557156 l mu 2 4 2.28195629921458 l mu 3 0 0.31360528397386 l mu 3 1 0.77986127479424 l mu 3 2 1.45538754295206 l mu 3 3 2.34902171875296 l mu 3 4 3.44343008830732 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5