*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name U_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 92 max.ocupied.N 7 total.electron 92.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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 *************************************************** SCF= 1 Eeigen=-24374.5532839439002 (Hartree) NormRD=463553.2899194131605 SCF= 2 Eeigen=-19505.2648153469672 (Hartree) NormRD=470855.7235190661158 SCF= 3 Eeigen=-18294.6699652468742 (Hartree) NormRD=444431.2758351078373 SCF= 4 Eeigen=-18295.1494867766050 (Hartree) NormRD=428018.8958973255940 SCF= 5 Eeigen=-18573.0723116111185 (Hartree) NormRD=201674.0906712198630 SCF= 6 Eeigen=-18071.8721482389810 (Hartree) NormRD=93478.3531592840591 SCF= 7 Eeigen=-17729.7912970070611 (Hartree) NormRD=44239.9994231956880 SCF= 8 Eeigen=-17532.7864402944469 (Hartree) NormRD=20995.7187989250488 SCF= 9 Eeigen=-17430.6035223380022 (Hartree) NormRD=9991.5639397141204 SCF= 10 Eeigen=-17384.5672343753358 (Hartree) NormRD=4767.5704646905242 SCF= 11 Eeigen=-17368.3230809714587 (Hartree) NormRD=2280.8435312393040 SCF= 12 Eeigen=-17365.8325308053245 (Hartree) NormRD=1093.9515356464842 SCF= 13 Eeigen=-17368.4077162898720 (Hartree) NormRD=525.9498145072141 SCF= 14 Eeigen=-17371.9650525529614 (Hartree) NormRD=253.4153378509491 SCF= 15 Eeigen=-17374.9844817876547 (Hartree) NormRD=122.3345164741591 SCF= 16 Eeigen=-17377.1540695582771 (Hartree) NormRD= 59.1500034753809 SCF= 17 Eeigen=-17378.5966019308034 (Hartree) NormRD= 28.6374601779884 SCF= 18 Eeigen=-17379.5173217680094 (Hartree) NormRD= 13.8794920467450 SCF= 19 Eeigen=-17380.0915241472867 (Hartree) NormRD= 6.7326083084872 SCF= 20 Eeigen=-17380.4430055579214 (Hartree) NormRD= 3.2680812655199 SCF= 21 Eeigen=-17380.6549876722056 (Hartree) NormRD= 1.5876955310835 SCF= 22 Eeigen=-17380.7808180697757 (Hartree) NormRD= 0.7714415716951 SCF= 23 Eeigen=-17380.8540930105737 (Hartree) NormRD= 0.3749516106752 SCF= 24 Eeigen=-17380.8953914884769 (Hartree) NormRD= 0.1822852260628 SCF= 25 Eeigen=-17380.9178994486101 (Hartree) NormRD= 0.0886343941132 SCF= 26 Eeigen=-17380.9294394014178 (Hartree) NormRD= 0.0431024780866 SCF= 27 Eeigen=-17380.9347399334038 (Hartree) NormRD= 0.0209624221669 SCF= 28 Eeigen=-17380.9369036135795 (Hartree) NormRD= 0.0101948723707 SCF= 29 Eeigen=-17380.9371363161481 (Hartree) NormRD= 0.0049581236429 SCF= 30 Eeigen=-17380.9364761392644 (Hartree) NormRD= 0.0024112177560 SCF= 31 Eeigen=-17380.9354788044402 (Hartree) NormRD= 0.0011725447827 SCF= 32 Eeigen=-17380.9344310597698 (Hartree) NormRD= 0.0005701493577 SCF= 33 Eeigen=-17380.9334692947450 (Hartree) NormRD= 0.0002772093782 SCF= 34 Eeigen=-17380.9326470905944 (Hartree) NormRD= 0.0001347666854 SCF= 35 Eeigen=-17380.9319743302476 (Hartree) NormRD= 0.0000655102219 SCF= 36 Eeigen=-17380.9314449998565 (Hartree) NormRD= 0.0000318408835 SCF= 37 Eeigen=-17380.9310316688316 (Hartree) NormRD= 0.0000154742059 SCF= 38 Eeigen=-17380.9307155035531 (Hartree) NormRD= 0.0000075193118 SCF= 39 Eeigen=-17380.9304771066891 (Hartree) NormRD= 0.0000036533715 SCF= 40 Eeigen=-17380.9302992446792 (Hartree) NormRD= 0.0000017748258 SCF= 41 Eeigen=-17380.9301677423937 (Hartree) NormRD= 0.0000008621128 SCF= 42 Eeigen=-17380.9300713217162 (Hartree) NormRD= 0.0000004187166 SCF= 43 Eeigen=-17380.9300045953714 (Hartree) NormRD= 0.0000002033425 SCF= 44 Eeigen=-17380.9299548740382 (Hartree) NormRD= 0.0000000987375 SCF= 45 Eeigen=-17380.9299148812133 (Hartree) NormRD= 0.0000000479379 SCF= 46 Eeigen=-17380.9298875362438 (Hartree) NormRD= 0.0000000232721 SCF= 47 Eeigen=-17380.9298681626860 (Hartree) NormRD= 0.0000000112966 SCF= 48 Eeigen=-17380.9298545717393 (Hartree) NormRD= 0.0000000054829 SCF= 49 Eeigen=-17380.9298448319241 (Hartree) NormRD= 0.0000000026609 SCF= 50 Eeigen=-17380.9298379969878 (Hartree) NormRD= 0.0000000012913 SCF= 51 Eeigen=-17380.9298330024758 (Hartree) NormRD= 0.0000000006266 SCF= 52 Eeigen=-17380.9298296433481 (Hartree) NormRD= 0.0000000003040 SCF= 53 Eeigen=-17380.9298281224837 (Hartree) NormRD= 0.0000000001994 SCF= 54 Eeigen=-17380.9298277692396 (Hartree) NormRD= 0.0000000001770 SCF= 55 Eeigen=-17380.9298277057096 (Hartree) NormRD= 0.0000000001729 SCF= 56 Eeigen=-17380.9298277468770 (Hartree) NormRD= 0.0000000001722 SCF= 57 Eeigen=-17380.9298277866947 (Hartree) NormRD= 0.0000000001719 SCF= 58 Eeigen=-17380.9298277993912 (Hartree) NormRD= 0.0000000001715 SCF= 59 Eeigen=-17380.9298277888520 (Hartree) NormRD= 0.0000000001712 SCF= 60 Eeigen=-17380.9298277561611 (Hartree) NormRD= 0.0000000001708 SCF= 61 Eeigen=-17380.9298277583548 (Hartree) NormRD= 0.0000000001705 SCF= 62 Eeigen=-17380.9298277476119 (Hartree) NormRD= 0.0000000001701 SCF= 63 Eeigen=-17380.9298277311318 (Hartree) NormRD= 0.0000000001698 SCF= 64 Eeigen=-17380.9298277636153 (Hartree) NormRD= 0.0000000001695 SCF= 65 Eeigen=-17380.9298277409507 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -4083.2961844865322 -4083.2961844865322 n= 2 l= 0 -759.7496386239345 -759.7496386239345 n= 2 l= 1 -613.7008015878857 -749.4589774097944 n= 3 l= 0 -193.0356988399320 -193.0356988399320 n= 3 l= 1 -153.7901506724285 -184.3778480416751 n= 3 l= 2 -126.0888254976221 -132.2710234988414 n= 4 l= 0 -48.7521218372398 -48.7521218372398 n= 4 l= 1 -36.0685426770935 -44.4726851373027 n= 4 l= 2 -25.4989804162209 -27.0685554945543 n= 4 l= 3 -13.7903718343751 -14.2073707175450 n= 5 l= 0 -10.8155799814162 -10.8155799814162 n= 5 l= 1 -6.9536489225957 -8.9785026010667 n= 5 l= 2 -3.4359899412423 -3.7410830271886 n= 5 l= 3 -0.1326556304920 -0.1640633349404 n= 6 l= 0 -1.6513024399350 -1.6513024399350 n= 6 l= 1 -0.7633852123797 -1.0908203645963 n= 6 l= 2 -0.0877714649376 -0.1060163964784 n= 7 l= 0 -0.1571139109377 -0.1571139109377 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17380.9298277409507 Ekin = 32878.8497708325158 EHart = 10513.5449818468533 Exc = -314.9973658594269 Eec = -70881.9896324759175 Etot = Ekin + EHart + Exc + Eec Etot = -27804.5922456559747 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1763.1084384249 1763.1084384249 L=0, dif of log deris for semi local = 353.9140105477 353.9140105477 L=1, dif of log deris for all electrons = 50.7119333156 211149.3799177463 L=1, dif of log deris for semi local = 75.1383072551 249228.1874628591 L=2, dif of log deris for all electrons = 88.7009238076 1148.0514636360 L=2, dif of log deris for semi local = 18.5042515763 10.8871717799 L=3, dif of log deris for all electrons = 0.9232998511 2.3316623646 L=3, dif of log deris for semi local = 0.0924649585 0.1446512604 *********************************************************** ** Core electron densities for PCC ** ***********************************************************