*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nd8.0_OC Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Nd8.0_OC # 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 11.0 # # 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 5 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 1.70 # 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 1.0 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # 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 0.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-6489.7300497363394 (Hartree) NormRD=62474.4330443314539 SCF= 2 Eeigen=-6473.5514515256391 (Hartree) NormRD=62777.3434266904442 SCF= 3 Eeigen=-6474.2968831092730 (Hartree) NormRD=62643.2525538771952 SCF= 4 Eeigen=-6672.0185803282120 (Hartree) NormRD=16361.2842933853917 SCF= 5 Eeigen=-6504.4940017898552 (Hartree) NormRD=1660.8060895378483 SCF= 6 Eeigen=-6207.2839752246782 (Hartree) NormRD=138.6627522967679 SCF= 7 Eeigen=-5867.0469273002864 (Hartree) NormRD=212.8880522571229 SCF= 8 Eeigen=-5947.7063645199669 (Hartree) NormRD=103.1710832943741 SCF= 9 Eeigen=-5979.9262563548218 (Hartree) NormRD= 19.9570675311952 SCF= 10 Eeigen=-5961.9804306775241 (Hartree) NormRD= 1.9197824150855 SCF= 11 Eeigen=-5969.4165403406842 (Hartree) NormRD= 0.1477355206631 SCF= 12 Eeigen=-5964.0475482755255 (Hartree) NormRD= 0.0143046881333 SCF= 13 Eeigen=-5967.7104095134919 (Hartree) NormRD= 0.0021920976984 SCF= 14 Eeigen=-5965.2603130209554 (Hartree) NormRD= 0.0007329381578 SCF= 15 Eeigen=-5966.9230408906596 (Hartree) NormRD= 0.0003027511930 SCF= 16 Eeigen=-5965.8017482712403 (Hartree) NormRD= 0.0001375138450 SCF= 17 Eeigen=-5966.5597904592314 (Hartree) NormRD= 0.0000624241927 SCF= 18 Eeigen=-5966.0477997088501 (Hartree) NormRD= 0.0000285075866 SCF= 19 Eeigen=-5966.3937050466538 (Hartree) NormRD= 0.0000130048418 SCF= 20 Eeigen=-5966.1600160914049 (Hartree) NormRD= 0.0000059364229 SCF= 21 Eeigen=-5966.3178828998725 (Hartree) NormRD= 0.0000027090123 SCF= 22 Eeigen=-5966.2112283758097 (Hartree) NormRD= 0.0000012364533 SCF= 23 Eeigen=-5966.2832769774159 (Hartree) NormRD= 0.0000005642557 SCF= 24 Eeigen=-5966.2346023861583 (Hartree) NormRD= 0.0000002575630 SCF= 25 Eeigen=-5966.2674883680456 (Hartree) NormRD= 0.0000001175878 SCF= 26 Eeigen=-5966.2452663832673 (Hartree) NormRD= 0.0000000536940 SCF= 27 Eeigen=-5966.2602827555993 (Hartree) NormRD= 0.0000000245081 SCF= 28 Eeigen=-5966.2501394184756 (Hartree) NormRD= 0.0000000111795 SCF= 29 Eeigen=-5966.2569894261178 (Hartree) NormRD= 0.0000000050987 SCF= 30 Eeigen=-5966.2523633459859 (Hartree) NormRD= 0.0000000023245 SCF= 31 Eeigen=-5966.2554862775532 (Hartree) NormRD= 0.0000000010593 SCF= 32 Eeigen=-5966.2533779337309 (Hartree) NormRD= 0.0000000004821 SCF= 33 Eeigen=-5966.2547998554364 (Hartree) NormRD= 0.0000000002193 SCF= 34 Eeigen=-5966.2543374690749 (Hartree) NormRD= 0.0000000000082 SCF= 35 Eeigen=-5966.2543177824664 (Hartree) NormRD= 0.0000000000054 SCF= 36 Eeigen=-5966.2543175505116 (Hartree) NormRD= 0.0000000000056 SCF= 37 Eeigen=-5966.2543173220247 (Hartree) NormRD= 0.0000000000056 SCF= 38 Eeigen=-5966.2543170955978 (Hartree) NormRD= 0.0000000000056 SCF= 39 Eeigen=-5966.2543168704087 (Hartree) NormRD= 0.0000000000056 SCF= 40 Eeigen=-5966.2543166461473 (Hartree) NormRD= 0.0000000000056 SCF= 41 Eeigen=-5966.2543164225690 (Hartree) NormRD= 0.0000000000056 SCF= 42 Eeigen=-5966.2543161996682 (Hartree) NormRD= 0.0000000000055 SCF= 43 Eeigen=-5966.2543159772704 (Hartree) NormRD= 0.0000000000055 SCF= 44 Eeigen=-5966.2543157554264 (Hartree) NormRD= 0.0000000000055 SCF= 45 Eeigen=-5966.2543155341409 (Hartree) NormRD= 0.0000000000055 SCF= 46 Eeigen=-5966.2543153133502 (Hartree) NormRD= 0.0000000000054 SCF= 47 Eeigen=-5966.2543150931460 (Hartree) NormRD= 0.0000000000054 SCF= 48 Eeigen=-5966.2543148734030 (Hartree) NormRD= 0.0000000000054 SCF= 49 Eeigen=-5966.2543146542339 (Hartree) NormRD= 0.0000000000054 SCF= 50 Eeigen=-5966.2543144355313 (Hartree) NormRD= 0.0000000000053 SCF= 51 Eeigen=-5966.2543142174027 (Hartree) NormRD= 0.0000000000053 SCF= 52 Eeigen=-5966.2543139998079 (Hartree) NormRD= 0.0000000000053 SCF= 53 Eeigen=-5966.2543137826769 (Hartree) NormRD= 0.0000000000053 SCF= 54 Eeigen=-5966.2543135660944 (Hartree) NormRD= 0.0000000000052 SCF= 55 Eeigen=-5966.2543133499976 (Hartree) NormRD= 0.0000000000052 SCF= 56 Eeigen=-5966.2543131344119 (Hartree) NormRD= 0.0000000000052 SCF= 57 Eeigen=-5966.2543129193846 (Hartree) NormRD= 0.0000000000052 SCF= 58 Eeigen=-5966.2543127048621 (Hartree) NormRD= 0.0000000000051 SCF= 59 Eeigen=-5966.2543124908125 (Hartree) NormRD= 0.0000000000051 SCF= 60 Eeigen=-5966.2543122772659 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1592.9054238699896 n= 2 l= 0 -257.8095734335593 n= 2 l= 1 -230.5899485413213 n= 3 l= 0 -56.1315301587123 n= 3 l= 1 -47.5367563785780 n= 3 l= 2 -35.5760835996338 n= 4 l= 0 -11.3375533196807 n= 4 l= 1 -8.5143840822268 n= 4 l= 2 -4.4903362980305 n= 4 l= 3 -0.2233335378664 n= 5 l= 0 -1.5721626189051 n= 5 l= 1 -0.8753722744836 n= 5 l= 2 -0.0804995582664 n= 6 l= 0 -0.1141793337021 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5966.2543122772659 Ekin = 10303.6651828643480 EHart = 3721.5455915074417 Exc = -220.5681941946981 Eec = -23426.4080506591818 Etot = Ekin + EHart + Exc + Eec Etot = -9621.7654704820907 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.57217807412637 l mu 0 1 -0.11613146083088 l mu 0 2 0.12973038250241 l mu 0 3 0.68764592130686 l mu 0 4 1.46239997329843 l mu 0 5 2.42410454416447 l mu 0 6 3.55272306444192 l mu 0 7 4.82867386990900 l mu 0 8 6.23477377506162 l mu 0 9 7.76598403463977 l mu 0 10 9.43599088320403 l mu 0 11 11.26372826032665 l mu 0 12 13.25790302464983 l mu 0 13 15.41792214400646 l mu 0 14 17.74148818130442 l mu 1 0 -0.87537881810495 l mu 1 1 -0.12779123636245 l mu 1 2 0.26410230489222 l mu 1 3 0.85952484867077 l mu 1 4 1.66159687992230 l mu 1 5 2.64571106049393 l mu 1 6 3.79633491533993 l mu 1 7 5.10164366471773 l mu 1 8 6.55722419907865 l mu 1 9 8.16585086623863 l mu 1 10 9.93401780292777 l mu 1 11 11.86545751045694 l mu 1 12 13.95920826075996 l mu 1 13 16.21286520319138 l mu 1 14 18.62558716433690 l mu 2 0 -0.08049543669754 l mu 2 1 0.07851852929001 l mu 2 2 0.52743088923417 l mu 2 3 1.17937448583027 l mu 2 4 2.01208323530546 l mu 2 5 3.01291975933863 l mu 2 6 4.17770869110000 l mu 2 7 5.50847431791495 l mu 2 8 7.01033064974322 l mu 2 9 8.68326360988231 l mu 2 10 10.52244983851372 l mu 2 11 12.52329271448813 l mu 2 12 14.68461361778941 l mu 2 13 17.00811713247422 l mu 2 14 19.49519780122360 l mu 3 0 0.12341277117427 l mu 3 1 0.47618041449862 l mu 3 2 1.00300456517341 l mu 3 3 1.69211913630290 l mu 3 4 2.53408875175043 l mu 3 5 3.56559137754021 l mu 3 6 4.79953458068756 l mu 3 7 6.21082302602124 l mu 3 8 7.78214936202573 l mu 3 9 9.51915229616250 l mu 3 10 11.42652369845405 l mu 3 11 13.49859953959409 l mu 3 12 15.73326033034265 l mu 3 13 18.13259805444775 l mu 3 14 20.69525881571729 l mu 4 0 0.31544996267280 l mu 4 1 0.78222112408391 l mu 4 2 1.43280066144514 l mu 4 3 2.27035197316217 l mu 4 4 3.27799724007625 l mu 4 5 4.42165761607134 l mu 4 6 5.70596332893799 l mu 4 7 7.17707253039620 l mu 4 8 8.84434484771255 l mu 4 9 10.68292499227269 l mu 4 10 12.68101607255921 l mu 4 11 14.84586568970552 l mu 4 12 17.17963675275701 l mu 4 13 19.67494791726933 l mu 4 14 22.32892053245624 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15