*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pu_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< 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 3.800 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 11.00000 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 *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -4336.2187523090943 -4336.2187523090943 n= 2 l= 0 -812.3988713978831 -812.3988713978831 n= 2 l= 1 -645.4156600637489 -796.9300152660530 n= 3 l= 0 -207.3975853378252 -207.3975853378252 n= 3 l= 1 -162.9518014259217 -197.3077846175541 n= 3 l= 2 -133.8348178019576 -140.6759394254548 n= 4 l= 0 -53.1455398932700 -53.1455398932700 n= 4 l= 1 -38.7818771586923 -48.3660233995777 n= 4 l= 2 -27.6381788369170 -29.4084150049082 n= 4 l= 3 -15.3506469695727 -15.8251091141196 n= 5 l= 0 -11.8280478759510 -11.8280478759510 n= 5 l= 1 -7.4253018167848 -9.7893106540334 n= 5 l= 2 -3.6477664032534 -4.0030191135618 n= 5 l= 3 -0.0671929120339 -0.1044894010677 n= 6 l= 0 -1.6936636326063 -1.6936636326063 n= 6 l= 1 -0.7194646750677 -1.0822378679034 n= 7 l= 0 -0.1457190575529 -0.1457190575529 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18486.7508122997933 Ekin = 35624.4387820499105 EHart = 11099.8206963449902 Exc = -327.5532175501676 Eec = -75890.0967588483181 Etot = Ekin + EHart + Exc + Eec Etot = -29493.3904980035841 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2431.1528839661 2431.1528839661 L=0, dif of log deris for semi local = 3397.2477741033 3397.2477741033 L=1, dif of log deris for all electrons = 19.0370485579 789.0527771081 L=1, dif of log deris for semi local = 5.3856714307 50.4009015337 L=2, dif of log deris for all electrons = 29762.5713180426 21.2961090604 L=2, dif of log deris for semi local = 33201.6084562003 11.7415316764 L=3, dif of log deris for all electrons = 0.7497369391 0.8083439267 L=3, dif of log deris for semi local = 0.1359924597 1.0092933416 *********************************************************** ** Core electron densities for PCC ** ***********************************************************