*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd9.0 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 2.398 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 9.00000 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=-7655.0393987526859 (Hartree) NormRD=83415.2727160842915 SCF= 2 Eeigen=-7470.7341755929801 (Hartree) NormRD=84460.5140612127725 SCF= 3 Eeigen=-7472.3224926814837 (Hartree) NormRD=84282.0418292855902 SCF= 4 Eeigen=-7799.2819506146216 (Hartree) NormRD=20667.2516358617395 SCF= 5 Eeigen=-7602.5070824202166 (Hartree) NormRD=4612.6122522994465 SCF= 6 Eeigen=-6719.9211444916755 (Hartree) NormRD=1707.7289603859342 SCF= 7 Eeigen=-7005.7929629903047 (Hartree) NormRD=227.2343831473008 SCF= 8 Eeigen=-6870.3328850440794 (Hartree) NormRD= 54.3118958315451 SCF= 9 Eeigen=-6901.9372158379774 (Hartree) NormRD= 13.1702942633760 SCF= 10 Eeigen=-6875.6405292757036 (Hartree) NormRD= 3.1767107192720 SCF= 11 Eeigen=-6884.7060584360270 (Hartree) NormRD= 0.7778731580046 SCF= 12 Eeigen=-6879.8405789025064 (Hartree) NormRD= 0.1870892115864 SCF= 13 Eeigen=-6881.6696290745986 (Hartree) NormRD= 0.0461235215262 SCF= 14 Eeigen=-6880.6691520780105 (Hartree) NormRD= 0.0110874312110 SCF= 15 Eeigen=-6881.0299728873679 (Hartree) NormRD= 0.0027378379286 SCF= 16 Eeigen=-6880.8210118496308 (Hartree) NormRD= 0.0006587086126 SCF= 17 Eeigen=-6880.8915394558080 (Hartree) NormRD= 0.0001626519454 SCF= 18 Eeigen=-6880.8476833841723 (Hartree) NormRD= 0.0000391832616 SCF= 19 Eeigen=-6880.8613976017668 (Hartree) NormRD= 0.0000096686454 SCF= 20 Eeigen=-6880.8521744131885 (Hartree) NormRD= 0.0000023323122 SCF= 21 Eeigen=-6880.8548134624461 (Hartree) NormRD= 0.0000005749222 SCF= 22 Eeigen=-6880.8528553954593 (Hartree) NormRD= 0.0000001388540 SCF= 23 Eeigen=-6880.8533607454228 (Hartree) NormRD= 0.0000000341526 SCF= 24 Eeigen=-6880.8530904014497 (Hartree) NormRD= 0.0000000082970 SCF= 25 Eeigen=-6880.8529772065585 (Hartree) NormRD= 0.0000000020201 SCF= 26 Eeigen=-6880.8529736359706 (Hartree) NormRD= 0.0000000004940 SCF= 27 Eeigen=-6880.8529510778926 (Hartree) NormRD= 0.0000000001201 SCF= 28 Eeigen=-6880.8529504857843 (Hartree) NormRD= 0.0000000000676 SCF= 29 Eeigen=-6880.8529502920792 (Hartree) NormRD= 0.0000000000636 SCF= 30 Eeigen=-6880.8529502774927 (Hartree) NormRD= 0.0000000000634 SCF= 31 Eeigen=-6880.8529502736928 (Hartree) NormRD= 0.0000000000632 SCF= 32 Eeigen=-6880.8529502887395 (Hartree) NormRD= 0.0000000000631 SCF= 33 Eeigen=-6880.8529502771953 (Hartree) NormRD= 0.0000000000630 SCF= 34 Eeigen=-6880.8529502633555 (Hartree) NormRD= 0.0000000000628 SCF= 35 Eeigen=-6880.8529502695837 (Hartree) NormRD= 0.0000000000627 SCF= 36 Eeigen=-6880.8529502686824 (Hartree) NormRD= 0.0000000000626 SCF= 37 Eeigen=-6880.8529502619658 (Hartree) NormRD= 0.0000000000625 SCF= 38 Eeigen=-6880.8529502523625 (Hartree) NormRD= 0.0000000000623 SCF= 39 Eeigen=-6880.8529502359161 (Hartree) NormRD= 0.0000000000622 SCF= 40 Eeigen=-6880.8529502208212 (Hartree) NormRD= 0.0000000000621 SCF= 41 Eeigen=-6880.8529502258270 (Hartree) NormRD= 0.0000000000620 SCF= 42 Eeigen=-6880.8529502046058 (Hartree) NormRD= 0.0000000000618 SCF= 43 Eeigen=-6880.8529501982921 (Hartree) NormRD= 0.0000000000617 SCF= 44 Eeigen=-6880.8529502107731 (Hartree) NormRD= 0.0000000000616 SCF= 45 Eeigen=-6880.8529502148685 (Hartree) NormRD= 0.0000000000615 SCF= 46 Eeigen=-6880.8529501961229 (Hartree) NormRD= 0.0000000000613 SCF= 47 Eeigen=-6880.8529502014990 (Hartree) NormRD= 0.0000000000612 SCF= 48 Eeigen=-6880.8529501947542 (Hartree) NormRD= 0.0000000000611 SCF= 49 Eeigen=-6880.8529501718767 (Hartree) NormRD= 0.0000000000610 SCF= 50 Eeigen=-6880.8529501664598 (Hartree) NormRD= 0.0000000000608 SCF= 51 Eeigen=-6880.8529501767625 (Hartree) NormRD= 0.0000000000607 SCF= 52 Eeigen=-6880.8529501737748 (Hartree) NormRD= 0.0000000000606 SCF= 53 Eeigen=-6880.8529501761896 (Hartree) NormRD= 0.0000000000605 SCF= 54 Eeigen=-6880.8529501716430 (Hartree) NormRD= 0.0000000000604 SCF= 55 Eeigen=-6880.8529501624525 (Hartree) NormRD= 0.0000000000602 SCF= 56 Eeigen=-6880.8529501510684 (Hartree) NormRD= 0.0000000000601 SCF= 57 Eeigen=-6880.8529501330395 (Hartree) NormRD= 0.0000000000600 SCF= 58 Eeigen=-6880.8529501352077 (Hartree) NormRD= 0.0000000000599 SCF= 59 Eeigen=-6880.8529501154517 (Hartree) NormRD= 0.0000000000597 SCF= 60 Eeigen=-6880.8529501115163 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1812.3336642676977 n= 2 l= 0 -298.0451256853161 n= 2 l= 1 -265.2722644109181 n= 3 l= 0 -67.2952037374923 n= 3 l= 1 -57.2795495378278 n= 3 l= 2 -43.6858490244133 n= 4 l= 0 -13.4131941663386 n= 4 l= 1 -10.0940250467768 n= 4 l= 2 -5.3678773401463 n= 4 l= 3 -0.3291179065932 n= 5 l= 0 -1.8030942061317 n= 5 l= 1 -0.9953976784900 n= 5 l= 2 -0.0893412981326 n= 6 l= 0 -0.1472678258034 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6880.8529501115163 Ekin = 11973.5710929180823 EHart = 4367.2932668055282 Exc = -183.8855623649073 Eec = -27356.0827699397814 Etot = Ekin + EHart + Exc + Eec Etot = -11199.1039725810770 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.80041815823746 l mu 0 1 -0.14787018293643 l mu 0 2 0.13494518252394 l mu 0 3 0.55444064770918 l mu 0 4 1.14104333938518 l mu 1 0 -0.99086350926504 l mu 1 1 -0.03143870638759 l mu 1 2 0.24529986634387 l mu 1 3 0.69746273927125 l mu 1 4 1.30556379629938 l mu 2 0 -0.08789531863531 l mu 2 1 0.13841015811510 l mu 2 2 0.48125120727630 l mu 2 3 0.98312285965554 l mu 2 4 1.62829241260767 l mu 3 0 -0.31598161924667 l mu 3 1 0.18370084496066 l mu 3 2 0.47845195790694 l mu 3 3 0.90383412899781 l mu 3 4 1.46007353323479 l mu 4 0 0.31978683275821 l mu 4 1 0.70445256057114 l mu 4 2 1.20674280523574 l mu 4 3 1.82409354552999 l mu 4 4 2.56332278292434 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5