*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pu10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 94 max.ocupied.N 7 total.electron 94.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.485 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-26217.8609795504090 (Hartree) NormRD=541830.4361636707326 SCF= 2 Eeigen=-21009.8381295236541 (Hartree) NormRD=537326.5779412479606 SCF= 3 Eeigen=-19475.4858295333615 (Hartree) NormRD=378600.8074002964422 SCF= 4 Eeigen=-19193.8913537627559 (Hartree) NormRD=176606.5704326566483 SCF= 5 Eeigen=-18753.7329920017255 (Hartree) NormRD=83320.8371902229701 SCF= 6 Eeigen=-18603.0205155223739 (Hartree) NormRD=39113.9496323650674 SCF= 7 Eeigen=-18511.5917359476225 (Hartree) NormRD=18470.9912003479731 SCF= 8 Eeigen=-18467.3379381632367 (Hartree) NormRD=8768.3105090443132 SCF= 9 Eeigen=-18452.5599317534688 (Hartree) NormRD=4176.2512982350645 SCF= 10 Eeigen=-18453.1861492935423 (Hartree) NormRD=1995.2393003169864 SCF= 11 Eeigen=-18459.5394451789471 (Hartree) NormRD=955.9807778090178 SCF= 12 Eeigen=-18466.2404561861731 (Hartree) NormRD=459.2642466343277 SCF= 13 Eeigen=-18471.2288000013577 (Hartree) NormRD=221.1594308252637 SCF= 14 Eeigen=-18474.3714036319107 (Hartree) NormRD=106.7158836136629 SCF= 15 Eeigen=-18476.1913684732826 (Hartree) NormRD= 51.5831898944397 SCF= 16 Eeigen=-18477.2075028044856 (Hartree) NormRD= 24.9690066826963 SCF= 17 Eeigen=-18477.7647755958351 (Hartree) NormRD= 12.1009497184752 SCF= 18 Eeigen=-18478.0688492336158 (Hartree) NormRD= 5.8705112413723 SCF= 19 Eeigen=-18478.2330252834072 (Hartree) NormRD= 2.8503970726630 SCF= 20 Eeigen=-18478.3212718712130 (Hartree) NormRD= 1.3850256221036 SCF= 21 Eeigen=-18478.3683016291980 (Hartree) NormRD= 0.6733981299340 SCF= 22 Eeigen=-18478.3923517709991 (Hartree) NormRD= 0.3276600949049 SCF= 23 Eeigen=-18478.4045271747927 (Hartree) NormRD= 0.1594579807292 SCF= 24 Eeigen=-18478.4095838662506 (Hartree) NormRD= 0.0776306885591 SCF= 25 Eeigen=-18478.4115391261184 (Hartree) NormRD= 0.0378053379397 SCF= 26 Eeigen=-18478.4118698748498 (Hartree) NormRD= 0.0184154162086 SCF= 27 Eeigen=-18478.4114476879295 (Hartree) NormRD= 0.0089721808125 SCF= 28 Eeigen=-18478.4107467227477 (Hartree) NormRD= 0.0043720447419 SCF= 29 Eeigen=-18478.4100022523198 (Hartree) NormRD= 0.0021307169052 SCF= 30 Eeigen=-18478.4093214042659 (Hartree) NormRD= 0.0010385033468 SCF= 31 Eeigen=-18478.4087494071355 (Hartree) NormRD= 0.0005061968724 SCF= 32 Eeigen=-18478.4082894479325 (Hartree) NormRD= 0.0002467461250 SCF= 33 Eeigen=-18478.4079315881972 (Hartree) NormRD= 0.0001202795939 SCF= 34 Eeigen=-18478.4076599871187 (Hartree) NormRD= 0.0000586323116 SCF= 35 Eeigen=-18478.4074543044699 (Hartree) NormRD= 0.0000285810974 SCF= 36 Eeigen=-18478.4073059483162 (Hartree) NormRD= 0.0000139319869 SCF= 37 Eeigen=-18478.4071989578697 (Hartree) NormRD= 0.0000067910169 SCF= 38 Eeigen=-18478.4071226873966 (Hartree) NormRD= 0.0000033100954 SCF= 39 Eeigen=-18478.4070689546024 (Hartree) NormRD= 0.0000016133448 SCF= 40 Eeigen=-18478.4070315306562 (Hartree) NormRD= 0.0000007863075 SCF= 41 Eeigen=-18478.4070057610661 (Hartree) NormRD= 0.0000003832078 SCF= 42 Eeigen=-18478.4069882236508 (Hartree) NormRD= 0.0000001867460 SCF= 43 Eeigen=-18478.4069764377273 (Hartree) NormRD= 0.0000000910003 SCF= 44 Eeigen=-18478.4069686259645 (Hartree) NormRD= 0.0000000443412 SCF= 45 Eeigen=-18478.4069635299784 (Hartree) NormRD= 0.0000000216045 SCF= 46 Eeigen=-18478.4069602682575 (Hartree) NormRD= 0.0000000105258 SCF= 47 Eeigen=-18478.4069582299780 (Hartree) NormRD= 0.0000000051279 SCF= 48 Eeigen=-18478.4069569958010 (Hartree) NormRD= 0.0000000024980 SCF= 49 Eeigen=-18478.4069562812183 (Hartree) NormRD= 0.0000000012168 SCF= 50 Eeigen=-18478.4069558954652 (Hartree) NormRD= 0.0000000005927 SCF= 51 Eeigen=-18478.4069557128314 (Hartree) NormRD= 0.0000000002887 SCF= 52 Eeigen=-18478.4069556759023 (Hartree) NormRD= 0.0000000001945 SCF= 53 Eeigen=-18478.4069556722061 (Hartree) NormRD= 0.0000000001749 SCF= 54 Eeigen=-18478.4069556715622 (Hartree) NormRD= 0.0000000001714 SCF= 55 Eeigen=-18478.4069556714130 (Hartree) NormRD= 0.0000000001708 SCF= 56 Eeigen=-18478.4069556713948 (Hartree) NormRD= 0.0000000001705 SCF= 57 Eeigen=-18478.4069556714931 (Hartree) NormRD= 0.0000000001702 SCF= 58 Eeigen=-18478.4069556714167 (Hartree) NormRD= 0.0000000001698 SCF= 59 Eeigen=-18478.4069556715185 (Hartree) NormRD= 0.0000000001695 SCF= 60 Eeigen=-18478.4069556714567 (Hartree) NormRD= 0.0000000001691 SCF= 61 Eeigen=-18478.4069556713330 (Hartree) NormRD= 0.0000000001688 SCF= 62 Eeigen=-18478.4069556713621 (Hartree) NormRD= 0.0000000001684 SCF= 63 Eeigen=-18478.4069556710747 (Hartree) NormRD= 0.0000000001681 SCF= 64 Eeigen=-18478.4069556713293 (Hartree) NormRD= 0.0000000001678 SCF= 65 Eeigen=-18478.4069556710529 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4389.6405023896368 n= 2 l= 0 -829.1034953620531 n= 2 l= 1 -697.9302103756565 n= 3 l= 0 -210.9922536536516 n= 3 l= 1 -174.3801417026364 n= 3 l= 2 -139.6986356614732 n= 4 l= 0 -54.2823682210062 n= 4 l= 1 -42.1675528028162 n= 4 l= 2 -29.0761861062740 n= 4 l= 3 -15.2727107692450 n= 5 l= 0 -12.0780463889791 n= 5 l= 1 -8.2259044675254 n= 5 l= 2 -3.9194420529734 n= 5 l= 3 -0.0763939814928 n= 6 l= 0 -1.7438512638642 n= 6 l= 1 -0.8338318624595 n= 7 l= 0 -0.1405604902591 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18478.4069556710529 Ekin = 34240.0510835315727 EHart = 10996.4477300947437 Exc = -476.7840264825140 Eec = -74078.1160488439200 Etot = Ekin + EHart + Exc + Eec Etot = -29318.4012617001172 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.74259839338098 l mu 0 1 -0.14227705430123 l mu 0 2 0.09949346715815 l mu 0 3 0.43052697283662 l mu 0 4 0.89803835186893 l mu 1 0 -0.83221137427547 l mu 1 1 -0.02360533209070 l mu 1 2 0.20840639313642 l mu 1 3 0.57607901975064 l mu 1 4 1.07495692297907 l mu 2 0 -0.05316923409403 l mu 2 1 0.12964787721568 l mu 2 2 0.41767738864746 l mu 2 3 0.83378563973543 l mu 2 4 1.36920384957984 l mu 3 0 -0.07288939282480 l mu 3 1 0.15773157606735 l mu 3 2 0.41195625986539 l mu 3 3 0.77708760098149 l mu 3 4 1.25479804309844 l mu 4 0 0.26481394809961 l mu 4 1 0.57153260439942 l mu 4 2 0.97076759443261 l mu 4 3 1.46067200207460 l mu 4 4 2.04905701184243 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5