*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sn8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 50 max.ocupied.N 5 total.electron 50.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4216.5812652811846 (Hartree) NormRD=27854.7282759237314 SCF= 2 Eeigen=-4214.3394906718149 (Hartree) NormRD=27828.8620186774169 SCF= 3 Eeigen=-4297.6052903641003 (Hartree) NormRD=9398.7006069858689 SCF= 4 Eeigen=-4069.2261418891067 (Hartree) NormRD=3079.8719768540041 SCF= 5 Eeigen=-3782.7720158690317 (Hartree) NormRD=952.7933306510494 SCF= 6 Eeigen=-3772.2817710664494 (Hartree) NormRD=326.0412919113542 SCF= 7 Eeigen=-3762.3497716368979 (Hartree) NormRD=112.5332697400795 SCF= 8 Eeigen=-3754.7478924804236 (Hartree) NormRD= 39.1004693988103 SCF= 9 Eeigen=-3750.2788013906556 (Hartree) NormRD= 13.6458281154949 SCF= 10 Eeigen=-3747.8144158103732 (Hartree) NormRD= 4.7784362461632 SCF= 11 Eeigen=-3746.4590680239148 (Hartree) NormRD= 1.6779004754333 SCF= 12 Eeigen=-3745.7041905777446 (Hartree) NormRD= 0.5904314747875 SCF= 13 Eeigen=-3745.2770687717698 (Hartree) NormRD= 0.2081439357535 SCF= 14 Eeigen=-3745.0333950002623 (Hartree) NormRD= 0.0734881125764 SCF= 15 Eeigen=-3744.8934308744110 (Hartree) NormRD= 0.0259793723964 SCF= 16 Eeigen=-3744.8123914802841 (Hartree) NormRD= 0.0091942949329 SCF= 17 Eeigen=-3744.7653637860676 (Hartree) NormRD= 0.0032574025135 SCF= 18 Eeigen=-3744.7375912824418 (Hartree) NormRD= 0.0011548491594 SCF= 19 Eeigen=-3744.7215439322717 (Hartree) NormRD= 0.0004097206601 SCF= 20 Eeigen=-3744.7121851838810 (Hartree) NormRD= 0.0001454510179 SCF= 21 Eeigen=-3744.7067030111157 (Hartree) NormRD= 0.0000516625090 SCF= 22 Eeigen=-3744.7034948024484 (Hartree) NormRD= 0.0000183582514 SCF= 23 Eeigen=-3744.7016142058137 (Hartree) NormRD= 0.0000065261148 SCF= 24 Eeigen=-3744.7005109511815 (Hartree) NormRD= 0.0000023207029 SCF= 25 Eeigen=-3744.6998634304659 (Hartree) NormRD= 0.0000008254726 SCF= 26 Eeigen=-3744.6994833070157 (Hartree) NormRD= 0.0000002936903 SCF= 27 Eeigen=-3744.6992695840377 (Hartree) NormRD= 0.0000001045116 SCF= 28 Eeigen=-3744.6991413484971 (Hartree) NormRD= 0.0000000371937 SCF= 29 Eeigen=-3744.6990567921794 (Hartree) NormRD= 0.0000000132376 SCF= 30 Eeigen=-3744.6990097566227 (Hartree) NormRD= 0.0000000047121 SCF= 31 Eeigen=-3744.6989824596062 (Hartree) NormRD= 0.0000000016775 SCF= 32 Eeigen=-3744.6989665192377 (Hartree) NormRD= 0.0000000005972 SCF= 33 Eeigen=-3744.6989572065072 (Hartree) NormRD= 0.0000000002126 SCF= 34 Eeigen=-3744.6989539592296 (Hartree) NormRD= 0.0000000001225 SCF= 35 Eeigen=-3744.6989534405980 (Hartree) NormRD= 0.0000000001103 SCF= 36 Eeigen=-3744.6989533804017 (Hartree) NormRD= 0.0000000001089 SCF= 37 Eeigen=-3744.6989533708015 (Hartree) NormRD= 0.0000000001087 SCF= 38 Eeigen=-3744.6989533612041 (Hartree) NormRD= 0.0000000001085 SCF= 39 Eeigen=-3744.6989533516166 (Hartree) NormRD= 0.0000000001083 SCF= 40 Eeigen=-3744.6989533420383 (Hartree) NormRD= 0.0000000001080 SCF= 41 Eeigen=-3744.6989533324636 (Hartree) NormRD= 0.0000000001078 SCF= 42 Eeigen=-3744.6989533229107 (Hartree) NormRD= 0.0000000001076 SCF= 43 Eeigen=-3744.6989533133583 (Hartree) NormRD= 0.0000000001074 SCF= 44 Eeigen=-3744.6989533038095 (Hartree) NormRD= 0.0000000001072 SCF= 45 Eeigen=-3744.6989532942903 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1063.4734802243565 n= 2 l= 0 -160.6444419885875 n= 2 l= 1 -144.4548078390080 n= 3 l= 0 -30.9587541494936 n= 3 l= 1 -25.6989601566838 n= 3 l= 2 -17.3683490000323 n= 4 l= 0 -4.8833598879924 n= 4 l= 1 -3.2899645731407 n= 4 l= 2 -0.9397778234192 n= 5 l= 0 -0.3854246123767 n= 5 l= 1 -0.1321839605839 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3744.6989532942903 Ekin = 6451.1222638832805 EHart = 2480.4886074590481 Exc = -159.7033478011571 Eec = -14945.0029820932377 Etot = Ekin + EHart + Exc + Eec Etot = -6173.0954585520658 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.38441854928570 l mu 0 1 0.08153866856720 l mu 0 2 0.53309383771033 l mu 0 3 1.19135733206745 l mu 0 4 2.02072366564046 l mu 1 0 -0.13113731054890 l mu 1 1 0.19714598065792 l mu 1 2 0.68242079750678 l mu 1 3 1.35110590571694 l mu 1 4 2.15937480108355 l mu 2 0 -0.93446727657826 l mu 2 1 0.11459950213426 l mu 2 2 0.45370043852846 l mu 2 3 1.00182531610414 l mu 2 4 1.74436744856405 l mu 3 0 0.26964362971210 l mu 3 1 0.62691110301944 l mu 3 2 1.07878641256634 l mu 3 3 1.64779350946272 l mu 3 4 2.39406168735578 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5