*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ho_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 67 max.ocupied.N 6 total.electron 67.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 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 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 17.00000 num.of.partition 2200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-8926.8936269914175 (Hartree) NormRD=106769.7441417516820 SCF= 2 Eeigen=-8420.8577569516474 (Hartree) NormRD=103369.9502685924090 SCF= 3 Eeigen=-8405.7442714069875 (Hartree) NormRD=96589.6032085393672 SCF= 4 Eeigen=-8336.1003012659348 (Hartree) NormRD=32307.2540506735641 SCF= 5 Eeigen=-8107.1171455036092 (Hartree) NormRD=10116.2671454328429 SCF= 6 Eeigen=-7769.8744494050770 (Hartree) NormRD=3421.7244434983945 SCF= 7 Eeigen=-7687.1513962835070 (Hartree) NormRD=1160.6702661707125 SCF= 8 Eeigen=-7691.0095044340596 (Hartree) NormRD=395.9824957555222 SCF= 9 Eeigen=-7691.9825053204459 (Hartree) NormRD=136.6577641028630 SCF= 10 Eeigen=-7692.4353860251604 (Hartree) NormRD= 47.5500146984533 SCF= 11 Eeigen=-7692.0920513158762 (Hartree) NormRD= 16.6397416788401 SCF= 12 Eeigen=-7691.9444300938776 (Hartree) NormRD= 5.8459935155624 SCF= 13 Eeigen=-7691.6862292724245 (Hartree) NormRD= 2.0594142965828 SCF= 14 Eeigen=-7691.6040332156199 (Hartree) NormRD= 0.7269324060018 SCF= 15 Eeigen=-7691.4832126256551 (Hartree) NormRD= 0.2569194680392 SCF= 16 Eeigen=-7691.4512382351440 (Hartree) NormRD= 0.0909141927763 SCF= 17 Eeigen=-7691.3969491613971 (Hartree) NormRD= 0.0321879374388 SCF= 18 Eeigen=-7691.3856723744520 (Hartree) NormRD= 0.0114054253525 SCF= 19 Eeigen=-7691.3615294091278 (Hartree) NormRD= 0.0040414661356 SCF= 20 Eeigen=-7691.3581594961433 (Hartree) NormRD= 0.0014330705908 SCF= 21 Eeigen=-7691.3475275285109 (Hartree) NormRD= 0.0005079611691 SCF= 22 Eeigen=-7691.3468890441773 (Hartree) NormRD= 0.0001801869293 SCF= 23 Eeigen=-7691.3422227284354 (Hartree) NormRD= 0.0000638669091 SCF= 24 Eeigen=-7691.3423582590603 (Hartree) NormRD= 0.0000226603008 SCF= 25 Eeigen=-7691.3402976860652 (Hartree) NormRD= 0.0000080298197 SCF= 26 Eeigen=-7691.3405611411090 (Hartree) NormRD= 0.0000028495963 SCF= 27 Eeigen=-7691.3396380599379 (Hartree) NormRD= 0.0000010093108 SCF= 28 Eeigen=-7691.3398489151405 (Hartree) NormRD= 0.0000003582831 SCF= 29 Eeigen=-7691.3394282321842 (Hartree) NormRD= 0.0000001268200 SCF= 30 Eeigen=-7691.3395724757765 (Hartree) NormRD= 0.0000000450429 SCF= 31 Eeigen=-7691.3393727916473 (Hartree) NormRD= 0.0000000159282 SCF= 32 Eeigen=-7691.3394568613867 (Hartree) NormRD= 0.0000000056621 SCF= 33 Eeigen=-7691.3393621234463 (Hartree) NormRD= 0.0000000019998 SCF= 34 Eeigen=-7691.3394088269561 (Hartree) NormRD= 0.0000000007119 SCF= 35 Eeigen=-7691.3393632058196 (Hartree) NormRD= 0.0000000002510 SCF= 36 Eeigen=-7691.3393811070337 (Hartree) NormRD= 0.0000000001274 SCF= 37 Eeigen=-7691.3393795818210 (Hartree) NormRD= 0.0000000001096 SCF= 38 Eeigen=-7691.3393794232270 (Hartree) NormRD= 0.0000000001076 SCF= 39 Eeigen=-7691.3393794066023 (Hartree) NormRD= 0.0000000001074 SCF= 40 Eeigen=-7691.3393793937075 (Hartree) NormRD= 0.0000000001072 SCF= 41 Eeigen=-7691.3393793765617 (Hartree) NormRD= 0.0000000001070 SCF= 42 Eeigen=-7691.3393793534706 (Hartree) NormRD= 0.0000000001067 SCF= 43 Eeigen=-7691.3393793475252 (Hartree) NormRD= 0.0000000001065 SCF= 44 Eeigen=-7691.3393793395389 (Hartree) NormRD= 0.0000000001063 SCF= 45 Eeigen=-7691.3393793039932 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2003.7214916142107 -2003.7214916142107 n= 2 l= 0 -333.3763056653688 -333.3763056653688 n= 2 l= 1 -286.6908899319379 -317.1549000059327 n= 3 l= 0 -75.8272950185353 -75.8272950185353 n= 3 l= 1 -62.5105424139681 -68.9628133671356 n= 3 l= 2 -48.7065353636317 -50.0687256605835 n= 4 l= 0 -14.7532797774794 -14.7532797774794 n= 4 l= 1 -10.5699492582583 -12.0051793052080 n= 4 l= 2 -5.6050284664641 -5.8593563216251 n= 4 l= 3 -0.0971818234472 -0.1350759271315 n= 5 l= 0 -1.8146158215155 -1.8146158215155 n= 5 l= 1 -0.8940584608482 -1.0729760352102 n= 6 l= 0 -0.1469152422860 -0.1469152422860 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7691.3393793039932 Ekin = 13745.4480286014186 EHart = 4949.6713316132300 Exc = -198.7856363367304 Eec = -31084.0849535416382 Etot = Ekin + EHart + Exc + Eec Etot = -12587.7512296637196 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1422.7636012145 1422.7636012145 L=0, dif of log deris for semi local = 1736.3148603398 1736.3148603398 L=1, dif of log deris for all electrons = 954.0695353585 3498.2664500348 L=1, dif of log deris for semi local = 11407.0591407665 1452.7950679925 L=2, dif of log deris for all electrons = 2389.3414077841 1.6045442514 L=2, dif of log deris for semi local = 285.5537697655 0.4952778499 L=3, dif of log deris for all electrons = 1269.7746658416 451996.8055593219 L=3, dif of log deris for semi local = 724.5828810478 1073.4034303669 *********************************************************** ** Core electron densities for PCC ** ***********************************************************