*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nd12.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Nd12.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 60 max.occupied.N 6 total.electron 60.0 valence.electron 14.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 1000 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.700 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.80 # default=smallest_cutoff_vps local.origin.ratio 3.00 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 100 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 2.0 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # default=5.0 (Bohr) height.of.wall 30000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 3000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-6499.4595782749266 (Hartree) NormRD=62521.4286610730851 SCF= 2 Eeigen=-6483.3807424439474 (Hartree) NormRD=62824.8080860201298 SCF= 3 Eeigen=-6484.0961166334364 (Hartree) NormRD=62690.6756172566966 SCF= 4 Eeigen=-6642.1130011943778 (Hartree) NormRD=16568.2242796015016 SCF= 5 Eeigen=-6315.8929797227674 (Hartree) NormRD=1723.3771636961710 SCF= 6 Eeigen=-6151.8844421591903 (Hartree) NormRD=130.4963973510096 SCF= 7 Eeigen=-6208.2072066151795 (Hartree) NormRD=120.3243367316371 SCF= 8 Eeigen=-5895.9991184068804 (Hartree) NormRD= 14.1165097012631 SCF= 9 Eeigen=-6143.7705301928181 (Hartree) NormRD= 7.7881284397217 SCF= 10 Eeigen=-5894.4166906410874 (Hartree) NormRD= 7.9323086505995 SCF= 11 Eeigen=-6015.1670388728207 (Hartree) NormRD= 0.5011151328892 SCF= 12 Eeigen=-5970.7845662374102 (Hartree) NormRD= 0.1434996580308 SCF= 13 Eeigen=-5956.6487143302220 (Hartree) NormRD= 0.0355453037677 SCF= 14 Eeigen=-5958.0205425456506 (Hartree) NormRD= 0.0079593707891 SCF= 15 Eeigen=-5952.3768917339494 (Hartree) NormRD= 0.0088250729509 SCF= 16 Eeigen=-5955.3845740187971 (Hartree) NormRD= 0.0002462445743 SCF= 17 Eeigen=-5954.9549102075107 (Hartree) NormRD= 0.0000400672308 SCF= 18 Eeigen=-5954.9816616959251 (Hartree) NormRD= 0.0000146535365 SCF= 19 Eeigen=-5954.9734540634763 (Hartree) NormRD= 0.0000022323473 SCF= 20 Eeigen=-5954.9978135190140 (Hartree) NormRD= 0.0000002855985 SCF= 21 Eeigen=-5954.9862597355723 (Hartree) NormRD= 0.0000001091798 SCF= 22 Eeigen=-5955.0091005248978 (Hartree) NormRD= 0.0000001017175 SCF= 23 Eeigen=-5954.9861914549856 (Hartree) NormRD= 0.0000001417416 SCF= 24 Eeigen=-5954.9982021377664 (Hartree) NormRD= 0.0000000014663 SCF= 25 Eeigen=-5954.9993979215587 (Hartree) NormRD= 0.0000000001686 SCF= 26 Eeigen=-5954.9996077673213 (Hartree) NormRD= 0.0000000000772 SCF= 27 Eeigen=-5954.9996209368919 (Hartree) NormRD= 0.0000000000696 SCF= 28 Eeigen=-5954.9996219093928 (Hartree) NormRD= 0.0000000000691 SCF= 29 Eeigen=-5954.9996221326146 (Hartree) NormRD= 0.0000000000690 SCF= 30 Eeigen=-5954.9996223556973 (Hartree) NormRD= 0.0000000000688 SCF= 31 Eeigen=-5954.9996225786053 (Hartree) NormRD= 0.0000000000687 SCF= 32 Eeigen=-5954.9996228013188 (Hartree) NormRD= 0.0000000000686 SCF= 33 Eeigen=-5954.9996230238530 (Hartree) NormRD= 0.0000000000685 SCF= 34 Eeigen=-5954.9996232462445 (Hartree) NormRD= 0.0000000000684 SCF= 35 Eeigen=-5954.9996234684877 (Hartree) NormRD= 0.0000000000682 SCF= 36 Eeigen=-5954.9996236904863 (Hartree) NormRD= 0.0000000000681 SCF= 37 Eeigen=-5954.9996239123902 (Hartree) NormRD= 0.0000000000680 SCF= 38 Eeigen=-5954.9996241340814 (Hartree) NormRD= 0.0000000000679 SCF= 39 Eeigen=-5954.9996243555888 (Hartree) NormRD= 0.0000000000677 SCF= 40 Eeigen=-5954.9996245769644 (Hartree) NormRD= 0.0000000000676 SCF= 41 Eeigen=-5954.9996247981408 (Hartree) NormRD= 0.0000000000675 SCF= 42 Eeigen=-5954.9996250191252 (Hartree) NormRD= 0.0000000000674 SCF= 43 Eeigen=-5954.9996252399678 (Hartree) NormRD= 0.0000000000673 SCF= 44 Eeigen=-5954.9996254606185 (Hartree) NormRD= 0.0000000000671 SCF= 45 Eeigen=-5954.9996256811201 (Hartree) NormRD= 0.0000000000670 SCF= 46 Eeigen=-5954.9996259014533 (Hartree) NormRD= 0.0000000000669 SCF= 47 Eeigen=-5954.9996261216011 (Hartree) NormRD= 0.0000000000668 SCF= 48 Eeigen=-5954.9996263415233 (Hartree) NormRD= 0.0000000000667 SCF= 49 Eeigen=-5954.9996265612972 (Hartree) NormRD= 0.0000000000665 SCF= 50 Eeigen=-5954.9996267809311 (Hartree) NormRD= 0.0000000000664 SCF= 51 Eeigen=-5954.9996270003903 (Hartree) NormRD= 0.0000000000663 SCF= 52 Eeigen=-5954.9996272196786 (Hartree) NormRD= 0.0000000000662 SCF= 53 Eeigen=-5954.9996274388432 (Hartree) NormRD= 0.0000000000661 SCF= 54 Eeigen=-5954.9996276577567 (Hartree) NormRD= 0.0000000000660 SCF= 55 Eeigen=-5954.9996278765257 (Hartree) NormRD= 0.0000000000658 SCF= 56 Eeigen=-5954.9996280951846 (Hartree) NormRD= 0.0000000000657 SCF= 57 Eeigen=-5954.9996283135388 (Hartree) NormRD= 0.0000000000656 SCF= 58 Eeigen=-5954.9996285318457 (Hartree) NormRD= 0.0000000000655 SCF= 59 Eeigen=-5954.9996287499580 (Hartree) NormRD= 0.0000000000654 SCF= 60 Eeigen=-5954.9996289678120 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1592.7088061672225 n= 2 l= 0 -257.5998536882350 n= 2 l= 1 -230.3844390566207 n= 3 l= 0 -55.8888307466500 n= 3 l= 1 -47.2949542538765 n= 3 l= 2 -35.3375016039114 n= 4 l= 0 -11.1124959316463 n= 4 l= 1 -8.2955464681428 n= 4 l= 2 -4.2828111687057 n= 4 l= 3 -0.0632964574101 n= 5 l= 0 -1.4826139121891 n= 5 l= 1 -0.8091140018015 n= 6 l= 0 -0.1268959187331 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5954.9996289678120 Ekin = 10303.3615747152835 EHart = 3732.9671990334996 Exc = -220.8475846135129 Eec = -23437.3220438885255 Etot = Ekin + EHart + Exc + Eec Etot = -9621.8408547532563 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.48262872656555 l mu 0 1 -0.12811739339252 l mu 0 2 -0.12405736091566 l mu 0 3 0.07740479285980 l mu 0 4 0.37433364144416 l mu 0 5 0.76228817162429 l mu 0 6 1.23495434225738 l mu 0 7 1.78813737322484 l mu 0 8 2.41813561596933 l mu 0 9 3.12175990662109 l mu 0 10 3.89570856386653 l mu 0 11 4.73619539396137 l mu 0 12 5.63961661452510 l mu 0 13 6.60368076886371 l mu 0 14 7.62826476325061 l mu 1 0 -0.80912041599684 l mu 1 1 -0.27705986832052 l mu 1 2 -0.06276964644053 l mu 1 3 0.15604781994371 l mu 1 4 0.46917308232613 l mu 1 5 0.87097328326495 l mu 1 6 1.35565231588473 l mu 1 7 1.91950090770611 l mu 1 8 2.55919947622889 l mu 1 9 3.27206739037166 l mu 1 10 4.05612623573205 l mu 1 11 4.90969780623146 l mu 1 12 5.83159036419332 l mu 1 13 6.82156593816661 l mu 1 14 7.88027219630160 l mu 2 0 -0.49960748723745 l mu 2 1 -0.11570703107504 l mu 2 2 0.05339396119081 l mu 2 3 0.30979180283504 l mu 2 4 0.64958503909107 l mu 2 5 1.06879179265539 l mu 2 6 1.56338033673260 l mu 2 7 2.12996730650712 l mu 2 8 2.76616024424883 l mu 2 9 3.47143402968619 l mu 2 10 4.24802880459208 l mu 2 11 5.09923981183415 l mu 2 12 6.02713606282274 l mu 2 13 7.03198822001923 l mu 2 14 8.11275284216909 l mu 3 0 -0.06329582152530 l mu 3 1 -0.05846429392180 l mu 3 2 0.07911930212119 l mu 3 3 0.29947983397723 l mu 3 4 0.59929868542747 l mu 3 5 0.98500489806775 l mu 3 6 1.45503485448375 l mu 3 7 2.00726703949324 l mu 3 8 2.63973364107329 l mu 3 9 3.35076061215121 l mu 3 10 4.13864377385934 l mu 3 11 5.00106006054389 l mu 3 12 5.93544222463382 l mu 3 13 6.93981511287464 l mu 3 14 8.01340533009180 l mu 4 0 0.04854491317216 l mu 4 1 0.23234330977947 l mu 4 2 0.50093397905122 l mu 4 3 0.84751536487962 l mu 4 4 1.26866226920512 l mu 4 5 1.76092101688243 l mu 4 6 2.31669554503676 l mu 4 7 2.93281671769448 l mu 4 8 3.61737781913878 l mu 4 9 4.38158189550006 l mu 4 10 5.22721847889866 l mu 4 11 6.14872016026824 l mu 4 12 7.14146179973309 l mu 4 13 8.20534340438250 l mu 4 14 9.34242177801799 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15