*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 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 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 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 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 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 800 matching.point.ratio 0.63000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7015.6610331720167 (Hartree) NormRD=72330.2803414252267 SCF= 2 Eeigen=-6917.0050453845633 (Hartree) NormRD=73310.5349281098315 SCF= 3 Eeigen=-6918.0996897219102 (Hartree) NormRD=73154.7560097723472 SCF= 4 Eeigen=-7177.4911308729197 (Hartree) NormRD=18553.7616863106632 SCF= 5 Eeigen=-7092.8698366294275 (Hartree) NormRD=4074.7432506865166 SCF= 6 Eeigen=-6555.6614725457248 (Hartree) NormRD=1048.7478001957352 SCF= 7 Eeigen=-5829.0089857969251 (Hartree) NormRD=777.6671145963426 SCF= 8 Eeigen=-6495.8033666065148 (Hartree) NormRD= 60.1740430416272 SCF= 9 Eeigen=-6359.4993963779416 (Hartree) NormRD= 14.0168586355436 SCF= 10 Eeigen=-6364.5001447109744 (Hartree) NormRD= 3.0538057718777 SCF= 11 Eeigen=-6365.2287763808554 (Hartree) NormRD= 0.7434014890008 SCF= 12 Eeigen=-6366.4503647462652 (Hartree) NormRD= 0.1845393832262 SCF= 13 Eeigen=-6366.3289114330446 (Hartree) NormRD= 0.0452198245331 SCF= 14 Eeigen=-6366.5392884068697 (Hartree) NormRD= 0.0111580420536 SCF= 15 Eeigen=-6366.4527710435459 (Hartree) NormRD= 0.0027029880565 SCF= 16 Eeigen=-6366.5007218463406 (Hartree) NormRD= 0.0006653371114 SCF= 17 Eeigen=-6366.4696906211529 (Hartree) NormRD= 0.0001603240312 SCF= 18 Eeigen=-6366.4830614824004 (Hartree) NormRD= 0.0000395252390 SCF= 19 Eeigen=-6366.4733588624786 (Hartree) NormRD= 0.0000094931026 SCF= 20 Eeigen=-6366.4774407813020 (Hartree) NormRD= 0.0000023483307 SCF= 21 Eeigen=-6366.4745276658150 (Hartree) NormRD= 0.0000005623076 SCF= 22 Eeigen=-6366.4758082153958 (Hartree) NormRD= 0.0000001397326 SCF= 23 Eeigen=-6366.4749491105886 (Hartree) NormRD= 0.0000000333444 SCF= 24 Eeigen=-6366.4753346225370 (Hartree) NormRD= 0.0000000083230 SCF= 25 Eeigen=-6366.4750906143418 (Hartree) NormRD= 0.0000000019794 SCF= 26 Eeigen=-6366.4752113271134 (Hartree) NormRD= 0.0000000004972 SCF= 27 Eeigen=-6366.4751383125076 (Hartree) NormRD= 0.0000000001177 SCF= 28 Eeigen=-6366.4751569134905 (Hartree) NormRD= 0.0000000000664 SCF= 29 Eeigen=-6366.4751573865105 (Hartree) NormRD= 0.0000000000625 SCF= 30 Eeigen=-6366.4751574171332 (Hartree) NormRD= 0.0000000000623 SCF= 31 Eeigen=-6366.4751574404245 (Hartree) NormRD= 0.0000000000622 SCF= 32 Eeigen=-6366.4751574516022 (Hartree) NormRD= 0.0000000000620 SCF= 33 Eeigen=-6366.4751574491038 (Hartree) NormRD= 0.0000000000619 SCF= 34 Eeigen=-6366.4751574604188 (Hartree) NormRD= 0.0000000000618 SCF= 35 Eeigen=-6366.4751574812663 (Hartree) NormRD= 0.0000000000617 SCF= 36 Eeigen=-6366.4751574943784 (Hartree) NormRD= 0.0000000000615 SCF= 37 Eeigen=-6366.4751575028104 (Hartree) NormRD= 0.0000000000614 SCF= 38 Eeigen=-6366.4751575418341 (Hartree) NormRD= 0.0000000000613 SCF= 39 Eeigen=-6366.4751575909495 (Hartree) NormRD= 0.0000000000612 SCF= 40 Eeigen=-6366.4751576113140 (Hartree) NormRD= 0.0000000000610 SCF= 41 Eeigen=-6366.4751576256385 (Hartree) NormRD= 0.0000000000609 SCF= 42 Eeigen=-6366.4751576396320 (Hartree) NormRD= 0.0000000000608 SCF= 43 Eeigen=-6366.4751576109602 (Hartree) NormRD= 0.0000000000607 SCF= 44 Eeigen=-6366.4751576261915 (Hartree) NormRD= 0.0000000000605 SCF= 45 Eeigen=-6366.4751576464132 (Hartree) NormRD= 0.0000000000604 SCF= 46 Eeigen=-6366.4751576570334 (Hartree) NormRD= 0.0000000000603 SCF= 47 Eeigen=-6366.4751576723420 (Hartree) NormRD= 0.0000000000602 SCF= 48 Eeigen=-6366.4751576936178 (Hartree) NormRD= 0.0000000000601 SCF= 49 Eeigen=-6366.4751577007355 (Hartree) NormRD= 0.0000000000599 SCF= 50 Eeigen=-6366.4751577119277 (Hartree) NormRD= 0.0000000000598 SCF= 51 Eeigen=-6366.4751577587904 (Hartree) NormRD= 0.0000000000597 SCF= 52 Eeigen=-6366.4751577820398 (Hartree) NormRD= 0.0000000000596 SCF= 53 Eeigen=-6366.4751577957622 (Hartree) NormRD= 0.0000000000595 SCF= 54 Eeigen=-6366.4751577953539 (Hartree) NormRD= 0.0000000000593 SCF= 55 Eeigen=-6366.4751578046735 (Hartree) NormRD= 0.0000000000592 SCF= 56 Eeigen=-6366.4751578286978 (Hartree) NormRD= 0.0000000000591 SCF= 57 Eeigen=-6366.4751578374908 (Hartree) NormRD= 0.0000000000590 SCF= 58 Eeigen=-6366.4751578502710 (Hartree) NormRD= 0.0000000000589 SCF= 59 Eeigen=-6366.4751578665137 (Hartree) NormRD= 0.0000000000587 SCF= 60 Eeigen=-6366.4751578725109 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1688.6411944967667 n= 2 l= 0 -274.9524206505652 n= 2 l= 1 -245.1906098036272 n= 3 l= 0 -61.3623643002340 n= 3 l= 1 -52.2280551263609 n= 3 l= 2 -39.5998655469283 n= 4 l= 0 -12.1526053259110 n= 4 l= 1 -9.1312367760771 n= 4 l= 2 -4.7794838813006 n= 4 l= 3 -0.1680350032290 n= 5 l= 0 -1.6403284185319 n= 5 l= 1 -0.9085370044713 n= 5 l= 2 -0.0797673880901 n= 6 l= 0 -0.1268822699957 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6366.4751578725109 Ekin = 11030.8188558745478 EHart = 4040.9570148576613 Exc = -174.9456056915197 Eec = -25257.5885257740592 Etot = Ekin + EHart + Exc + Eec Etot = -10360.7582607333698 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.63749845972086 l mu 0 1 -0.12761034066468 l mu 0 2 0.23641470655298 l mu 0 3 0.80166745846550 l mu 0 4 1.57823660655748 l mu 1 0 -0.90530592923930 l mu 1 1 -0.00442582214709 l mu 1 2 0.37519106257753 l mu 1 3 0.97986459776142 l mu 1 4 1.78456358642024 l mu 2 0 -0.07821423154252 l mu 2 1 0.20503303663753 l mu 2 2 0.65984204834320 l mu 2 3 1.31278977555425 l mu 2 4 2.13026854400920 l mu 3 0 -0.15846530295211 l mu 3 1 0.23695059375442 l mu 3 2 0.61480486789872 l mu 3 3 1.16109397725285 l mu 3 4 1.88089357800245 l mu 4 0 0.40777121627828 l mu 4 1 0.88749716103105 l mu 4 2 1.51563850902686 l mu 4 3 2.29299455714368 l mu 4 4 3.23896883884671 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5