*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd11.0 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 2.565 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 11.00000 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=-7655.1637675345091 (Hartree) NormRD=83414.2027907260926 SCF= 2 Eeigen=-7470.8712158898243 (Hartree) NormRD=84459.5550163982552 SCF= 3 Eeigen=-7472.4618094472153 (Hartree) NormRD=84281.0776242696447 SCF= 4 Eeigen=-7798.8267632111656 (Hartree) NormRD=20675.4230890004728 SCF= 5 Eeigen=-7603.5868394924246 (Hartree) NormRD=4607.4448349596187 SCF= 6 Eeigen=-6721.8367899937666 (Hartree) NormRD=1696.7631400569353 SCF= 7 Eeigen=-7006.0953965443668 (Hartree) NormRD=227.2512210335424 SCF= 8 Eeigen=-6869.1350672515446 (Hartree) NormRD= 53.9383297104410 SCF= 9 Eeigen=-6894.2445362228073 (Hartree) NormRD= 13.0584740777886 SCF= 10 Eeigen=-6878.7887589483471 (Hartree) NormRD= 3.1573973730005 SCF= 11 Eeigen=-6884.1741558353415 (Hartree) NormRD= 0.7731738128453 SCF= 12 Eeigen=-6881.1177151698203 (Hartree) NormRD= 0.1869022197167 SCF= 13 Eeigen=-6882.2139810154385 (Hartree) NormRD= 0.0459036663098 SCF= 14 Eeigen=-6881.5706773412967 (Hartree) NormRD= 0.0111019986479 SCF= 15 Eeigen=-6881.7875494231230 (Hartree) NormRD= 0.0027293175728 SCF= 16 Eeigen=-6881.6507894441429 (Hartree) NormRD= 0.0006605491921 SCF= 17 Eeigen=-6881.6935016014122 (Hartree) NormRD= 0.0001624067211 SCF= 18 Eeigen=-6881.6642467983802 (Hartree) NormRD= 0.0000393319250 SCF= 19 Eeigen=-6881.6726075765273 (Hartree) NormRD= 0.0000096670779 SCF= 20 Eeigen=-6881.6663198000442 (Hartree) NormRD= 0.0000023426566 SCF= 21 Eeigen=-6881.6679427148792 (Hartree) NormRD= 0.0000005754448 SCF= 22 Eeigen=-6881.6665873344127 (Hartree) NormRD= 0.0000001395312 SCF= 23 Eeigen=-6881.6669068795236 (Hartree) NormRD= 0.0000000342519 SCF= 24 Eeigen=-6881.6666127338349 (Hartree) NormRD= 0.0000000083092 SCF= 25 Eeigen=-6881.6666725952227 (Hartree) NormRD= 0.0000000020381 SCF= 26 Eeigen=-6881.6665995795856 (Hartree) NormRD= 0.0000000004944 SCF= 27 Eeigen=-6881.6666116912284 (Hartree) NormRD= 0.0000000001212 SCF= 28 Eeigen=-6881.6666041245498 (Hartree) NormRD= 0.0000000000680 SCF= 29 Eeigen=-6881.6666037569530 (Hartree) NormRD= 0.0000000000639 SCF= 30 Eeigen=-6881.6666037451405 (Hartree) NormRD= 0.0000000000637 SCF= 31 Eeigen=-6881.6666037369241 (Hartree) NormRD= 0.0000000000636 SCF= 32 Eeigen=-6881.6666037185796 (Hartree) NormRD= 0.0000000000634 SCF= 33 Eeigen=-6881.6666037008836 (Hartree) NormRD= 0.0000000000633 SCF= 34 Eeigen=-6881.6666036794550 (Hartree) NormRD= 0.0000000000632 SCF= 35 Eeigen=-6881.6666036827119 (Hartree) NormRD= 0.0000000000630 SCF= 36 Eeigen=-6881.6666036575789 (Hartree) NormRD= 0.0000000000629 SCF= 37 Eeigen=-6881.6666036421793 (Hartree) NormRD= 0.0000000000628 SCF= 38 Eeigen=-6881.6666036335910 (Hartree) NormRD= 0.0000000000627 SCF= 39 Eeigen=-6881.6666036200850 (Hartree) NormRD= 0.0000000000625 SCF= 40 Eeigen=-6881.6666036162487 (Hartree) NormRD= 0.0000000000624 SCF= 41 Eeigen=-6881.6666036091165 (Hartree) NormRD= 0.0000000000623 SCF= 42 Eeigen=-6881.6666035826274 (Hartree) NormRD= 0.0000000000622 SCF= 43 Eeigen=-6881.6666035747648 (Hartree) NormRD= 0.0000000000620 SCF= 44 Eeigen=-6881.6666035666694 (Hartree) NormRD= 0.0000000000619 SCF= 45 Eeigen=-6881.6666035542285 (Hartree) NormRD= 0.0000000000618 SCF= 46 Eeigen=-6881.6666035410044 (Hartree) NormRD= 0.0000000000617 SCF= 47 Eeigen=-6881.6666035406752 (Hartree) NormRD= 0.0000000000615 SCF= 48 Eeigen=-6881.6666035282069 (Hartree) NormRD= 0.0000000000614 SCF= 49 Eeigen=-6881.6666035155895 (Hartree) NormRD= 0.0000000000613 SCF= 50 Eeigen=-6881.6666035037279 (Hartree) NormRD= 0.0000000000612 SCF= 51 Eeigen=-6881.6666034943310 (Hartree) NormRD= 0.0000000000610 SCF= 52 Eeigen=-6881.6666034730415 (Hartree) NormRD= 0.0000000000609 SCF= 53 Eeigen=-6881.6666034551963 (Hartree) NormRD= 0.0000000000608 SCF= 54 Eeigen=-6881.6666034606051 (Hartree) NormRD= 0.0000000000607 SCF= 55 Eeigen=-6881.6666034509253 (Hartree) NormRD= 0.0000000000605 SCF= 56 Eeigen=-6881.6666034420969 (Hartree) NormRD= 0.0000000000604 SCF= 57 Eeigen=-6881.6666034313757 (Hartree) NormRD= 0.0000000000603 SCF= 58 Eeigen=-6881.6666034156715 (Hartree) NormRD= 0.0000000000602 SCF= 59 Eeigen=-6881.6666033787542 (Hartree) NormRD= 0.0000000000600 SCF= 60 Eeigen=-6881.6666033560032 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1812.3623630166676 n= 2 l= 0 -298.0610280349683 n= 2 l= 1 -265.2870927648813 n= 3 l= 0 -67.3075158862925 n= 3 l= 1 -57.2931864961710 n= 3 l= 2 -43.6973425613661 n= 4 l= 0 -13.4247724579432 n= 4 l= 1 -10.1062550503913 n= 4 l= 2 -5.3797746022876 n= 4 l= 3 -0.3403464533971 n= 5 l= 0 -1.8145693683193 n= 5 l= 1 -1.0067908943139 n= 5 l= 2 -0.0992916721028 n= 6 l= 0 -0.1566330553285 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6881.6666033560032 Ekin = 11973.4310065172795 EHart = 4366.6394263632328 Exc = -183.8777404628874 Eec = -27355.4626586780505 Etot = Ekin + EHart + Exc + Eec Etot = -11199.2699662604246 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.81184892709100 l mu 0 1 -0.15721320939613 l mu 0 2 0.04841217294376 l mu 0 3 0.30759556103820 l mu 0 4 0.67636847742789 l mu 1 0 -1.00218000738844 l mu 1 1 -0.05046377827022 l mu 1 2 0.12324973390989 l mu 1 3 0.40657836818596 l mu 1 4 0.79443384733347 l mu 2 0 -0.09785607219814 l mu 2 1 0.07180087237516 l mu 2 2 0.28952987782912 l mu 2 3 0.60968346516730 l mu 2 4 1.02893415295825 l mu 3 0 -0.32700839698915 l mu 3 1 0.11801815747642 l mu 3 2 0.31615985890295 l mu 3 3 0.59696191471841 l mu 3 4 0.96401231855552 l mu 4 0 0.20917996774933 l mu 4 1 0.46940473374713 l mu 4 2 0.80573150001828 l mu 4 3 1.22293407339665 l mu 4 4 1.71846478140188 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5