*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 <<< 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 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7654.9684509521521 (Hartree) NormRD=83415.9084009354847 SCF= 2 Eeigen=-7470.6531288483766 (Hartree) NormRD=84461.0263475581887 SCF= 3 Eeigen=-7472.2421481975580 (Hartree) NormRD=84282.5823743105284 SCF= 4 Eeigen=-7799.1620542531628 (Hartree) NormRD=20657.7714910375871 SCF= 5 Eeigen=-7601.8687560538910 (Hartree) NormRD=4612.0723976158115 SCF= 6 Eeigen=-6718.3625649975875 (Hartree) NormRD=1710.1551305278933 SCF= 7 Eeigen=-7005.3084903869749 (Hartree) NormRD=227.0717290038277 SCF= 8 Eeigen=-6868.7957992743304 (Hartree) NormRD= 53.9214743342773 SCF= 9 Eeigen=-6893.2086414573114 (Hartree) NormRD= 13.0556731215383 SCF= 10 Eeigen=-6877.6882753261416 (Hartree) NormRD= 3.1583441414605 SCF= 11 Eeigen=-6882.5626511541841 (Hartree) NormRD= 0.7731802666569 SCF= 12 Eeigen=-6879.4949206428237 (Hartree) NormRD= 0.1869588305368 SCF= 13 Eeigen=-6880.4496801124733 (Hartree) NormRD= 0.0459059071023 SCF= 14 Eeigen=-6879.8104473227195 (Hartree) NormRD= 0.0111060056595 SCF= 15 Eeigen=-6879.9921483955322 (Hartree) NormRD= 0.0027291241053 SCF= 16 Eeigen=-6879.8576903345720 (Hartree) NormRD= 0.0006608171926 SCF= 17 Eeigen=-6879.8917992669230 (Hartree) NormRD= 0.0001623755617 SCF= 18 Eeigen=-6879.8632550057528 (Hartree) NormRD= 0.0000393487450 SCF= 19 Eeigen=-6879.8695502381488 (Hartree) NormRD= 0.0000096642101 SCF= 20 Eeigen=-6879.8634497141311 (Hartree) NormRD= 0.0000023435983 SCF= 21 Eeigen=-6879.8645824534869 (Hartree) NormRD= 0.0000005752051 SCF= 22 Eeigen=-6879.8632721577242 (Hartree) NormRD= 0.0000001395803 SCF= 23 Eeigen=-6879.8634631187588 (Hartree) NormRD= 0.0000000342303 SCF= 24 Eeigen=-6879.8631803030239 (Hartree) NormRD= 0.0000000083087 SCF= 25 Eeigen=-6879.8632160367897 (Hartree) NormRD= 0.0000000020362 SCF= 26 Eeigen=-6879.8631548509074 (Hartree) NormRD= 0.0000000004946 SCF= 27 Eeigen=-6879.8631598581123 (Hartree) NormRD= 0.0000000001211 SCF= 28 Eeigen=-6879.8631532622449 (Hartree) NormRD= 0.0000000000680 SCF= 29 Eeigen=-6879.8631528809146 (Hartree) NormRD= 0.0000000000639 SCF= 30 Eeigen=-6879.8631528740734 (Hartree) NormRD= 0.0000000000636 SCF= 31 Eeigen=-6879.8631528636970 (Hartree) NormRD= 0.0000000000635 SCF= 32 Eeigen=-6879.8631528596370 (Hartree) NormRD= 0.0000000000634 SCF= 33 Eeigen=-6879.8631528493443 (Hartree) NormRD= 0.0000000000633 SCF= 34 Eeigen=-6879.8631528393944 (Hartree) NormRD= 0.0000000000631 SCF= 35 Eeigen=-6879.8631528348478 (Hartree) NormRD= 0.0000000000630 SCF= 36 Eeigen=-6879.8631528298602 (Hartree) NormRD= 0.0000000000629 SCF= 37 Eeigen=-6879.8631528120704 (Hartree) NormRD= 0.0000000000627 SCF= 38 Eeigen=-6879.8631528000678 (Hartree) NormRD= 0.0000000000626 SCF= 39 Eeigen=-6879.8631527870339 (Hartree) NormRD= 0.0000000000625 SCF= 40 Eeigen=-6879.8631528055321 (Hartree) NormRD= 0.0000000000624 SCF= 41 Eeigen=-6879.8631527954203 (Hartree) NormRD= 0.0000000000622 SCF= 42 Eeigen=-6879.8631527618927 (Hartree) NormRD= 0.0000000000621 SCF= 43 Eeigen=-6879.8631527554408 (Hartree) NormRD= 0.0000000000620 SCF= 44 Eeigen=-6879.8631527482748 (Hartree) NormRD= 0.0000000000619 SCF= 45 Eeigen=-6879.8631527360749 (Hartree) NormRD= 0.0000000000617 SCF= 46 Eeigen=-6879.8631527176785 (Hartree) NormRD= 0.0000000000616 SCF= 47 Eeigen=-6879.8631527171856 (Hartree) NormRD= 0.0000000000615 SCF= 48 Eeigen=-6879.8631526948138 (Hartree) NormRD= 0.0000000000614 SCF= 49 Eeigen=-6879.8631526551171 (Hartree) NormRD= 0.0000000000612 SCF= 50 Eeigen=-6879.8631526585714 (Hartree) NormRD= 0.0000000000611 SCF= 51 Eeigen=-6879.8631526264899 (Hartree) NormRD= 0.0000000000610 SCF= 52 Eeigen=-6879.8631525746205 (Hartree) NormRD= 0.0000000000609 SCF= 53 Eeigen=-6879.8631525776527 (Hartree) NormRD= 0.0000000000607 SCF= 54 Eeigen=-6879.8631525921382 (Hartree) NormRD= 0.0000000000606 SCF= 55 Eeigen=-6879.8631525875771 (Hartree) NormRD= 0.0000000000605 SCF= 56 Eeigen=-6879.8631525456913 (Hartree) NormRD= 0.0000000000604 SCF= 57 Eeigen=-6879.8631525351375 (Hartree) NormRD= 0.0000000000602 SCF= 58 Eeigen=-6879.8631525289720 (Hartree) NormRD= 0.0000000000601 SCF= 59 Eeigen=-6879.8631524876628 (Hartree) NormRD= 0.0000000000600 SCF= 60 Eeigen=-6879.8631524709290 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1812.3088717740147 n= 2 l= 0 -298.0277041037842 n= 2 l= 1 -265.2554528403053 n= 3 l= 0 -67.2799024746827 n= 3 l= 1 -57.2634916761549 n= 3 l= 2 -43.6710016873251 n= 4 l= 0 -13.3983393986700 n= 4 l= 1 -10.0787936060371 n= 4 l= 2 -5.3528318240942 n= 4 l= 3 -0.3145137475352 n= 5 l= 0 -1.7884101936366 n= 5 l= 1 -0.9809865480150 n= 5 l= 2 -0.0764723048556 n= 6 l= 0 -0.1339724532422 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6879.8631524709290 Ekin = 11973.6957974821489 EHart = 4368.1851479594334 Exc = -183.9012253479851 Eec = -27356.9844481050059 Etot = Ekin + EHart + Exc + Eec Etot = -11199.0047280114086 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.78576000791020 l mu 0 1 -0.13460000099205 l mu 0 2 0.22430794095805 l mu 0 3 0.78102557733583 l mu 0 4 1.55030516638863 l mu 1 0 -0.97650183837961 l mu 1 1 -0.00787948335410 l mu 1 2 0.36283424523036 l mu 1 3 0.95680240983092 l mu 1 4 1.74638352587746 l mu 2 0 -0.07498967702525 l mu 2 1 0.20245024439253 l mu 2 2 0.65223693210540 l mu 2 3 1.30351443610999 l mu 2 4 2.13162772956975 l mu 3 0 -0.30150026533652 l mu 3 1 0.23955494489538 l mu 3 2 0.61523684911131 l mu 3 3 1.15747063020042 l mu 3 4 1.87246540071725 l mu 4 0 0.41187440547937 l mu 4 1 0.89676312319371 l mu 4 2 1.52993718718014 l mu 4 3 2.30923302174431 l mu 4 4 3.25201695638157 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5