*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ne9.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ne9.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 10 max.occupied.N 2 total.electron 10.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # default=4000 grid.num.output 500 # 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 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.70 # 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 0.06 # default=1.0 pcc.ratio.origin 7.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 9.0 # default=5.0 (Bohr) height.of.wall 20000.0 # 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-66.2131787027024 (Hartree) NormRD= 0.0082315612222 SCF= 2 Eeigen=-66.7310317273471 (Hartree) NormRD= 0.0250096758714 SCF= 3 Eeigen=-66.7309808552728 (Hartree) NormRD= 0.0249651573842 SCF= 4 Eeigen=-66.6681602990160 (Hartree) NormRD= 0.0043464493470 SCF= 5 Eeigen=-66.6646424786011 (Hartree) NormRD= 0.0003800028935 SCF= 6 Eeigen=-66.6505737517180 (Hartree) NormRD= 0.0000283283776 SCF= 7 Eeigen=-66.6557830755725 (Hartree) NormRD= 0.0000025966771 SCF= 8 Eeigen=-66.6508375100897 (Hartree) NormRD= 0.0000003124899 SCF= 9 Eeigen=-66.6540326178210 (Hartree) NormRD= 0.0000001023827 SCF= 10 Eeigen=-66.6516801195050 (Hartree) NormRD= 0.0000000431359 SCF= 11 Eeigen=-66.6533315941700 (Hartree) NormRD= 0.0000000219722 SCF= 12 Eeigen=-66.6521526831213 (Hartree) NormRD= 0.0000000109395 SCF= 13 Eeigen=-66.6529893434464 (Hartree) NormRD= 0.0000000055492 SCF= 14 Eeigen=-66.6523943823785 (Hartree) NormRD= 0.0000000027978 SCF= 15 Eeigen=-66.6528171816050 (Hartree) NormRD= 0.0000000014144 SCF= 16 Eeigen=-66.6525166587660 (Hartree) NormRD= 0.0000000007143 SCF= 17 Eeigen=-66.6527302525886 (Hartree) NormRD= 0.0000000003609 SCF= 18 Eeigen=-66.6526218122331 (Hartree) NormRD= 0.0000000000178 SCF= 19 Eeigen=-66.6526304996716 (Hartree) NormRD= 0.0000000000056 SCF= 20 Eeigen=-66.6526305860250 (Hartree) NormRD= 0.0000000000055 SCF= 21 Eeigen=-66.6526306127262 (Hartree) NormRD= 0.0000000000054 SCF= 22 Eeigen=-66.6526306393619 (Hartree) NormRD= 0.0000000000054 SCF= 23 Eeigen=-66.6526306659325 (Hartree) NormRD= 0.0000000000054 SCF= 24 Eeigen=-66.6526306924382 (Hartree) NormRD= 0.0000000000054 SCF= 25 Eeigen=-66.6526307188789 (Hartree) NormRD= 0.0000000000053 SCF= 26 Eeigen=-66.6526307452551 (Hartree) NormRD= 0.0000000000053 SCF= 27 Eeigen=-66.6526307715672 (Hartree) NormRD= 0.0000000000053 SCF= 28 Eeigen=-66.6526307978153 (Hartree) NormRD= 0.0000000000053 SCF= 29 Eeigen=-66.6526308239990 (Hartree) NormRD= 0.0000000000052 SCF= 30 Eeigen=-66.6526308501181 (Hartree) NormRD= 0.0000000000052 SCF= 31 Eeigen=-66.6526308761734 (Hartree) NormRD= 0.0000000000052 SCF= 32 Eeigen=-66.6526309021654 (Hartree) NormRD= 0.0000000000052 SCF= 33 Eeigen=-66.6526309280938 (Hartree) NormRD= 0.0000000000051 SCF= 34 Eeigen=-66.6526309539588 (Hartree) NormRD= 0.0000000000051 SCF= 35 Eeigen=-66.6526309797604 (Hartree) NormRD= 0.0000000000051 SCF= 36 Eeigen=-66.6526310054988 (Hartree) NormRD= 0.0000000000051 SCF= 37 Eeigen=-66.6526310311748 (Hartree) NormRD= 0.0000000000050 SCF= 38 Eeigen=-66.6526310567878 (Hartree) NormRD= 0.0000000000050 SCF= 39 Eeigen=-66.6526310823384 (Hartree) NormRD= 0.0000000000050 SCF= 40 Eeigen=-66.6526311078264 (Hartree) NormRD= 0.0000000000050 SCF= 41 Eeigen=-66.6526311332523 (Hartree) NormRD= 0.0000000000049 SCF= 42 Eeigen=-66.6526311586164 (Hartree) NormRD= 0.0000000000049 SCF= 43 Eeigen=-66.6526311839181 (Hartree) NormRD= 0.0000000000049 SCF= 44 Eeigen=-66.6526312091584 (Hartree) NormRD= 0.0000000000049 SCF= 45 Eeigen=-66.6526312343367 (Hartree) NormRD= 0.0000000000048 SCF= 46 Eeigen=-66.6526312594536 (Hartree) NormRD= 0.0000000000048 SCF= 47 Eeigen=-66.6526312845087 (Hartree) NormRD= 0.0000000000048 SCF= 48 Eeigen=-66.6526313095026 (Hartree) NormRD= 0.0000000000048 SCF= 49 Eeigen=-66.6526313344357 (Hartree) NormRD= 0.0000000000047 SCF= 50 Eeigen=-66.6526313593074 (Hartree) NormRD= 0.0000000000047 SCF= 51 Eeigen=-66.6526313841184 (Hartree) NormRD= 0.0000000000047 SCF= 52 Eeigen=-66.6526314088690 (Hartree) NormRD= 0.0000000000047 SCF= 53 Eeigen=-66.6526314335589 (Hartree) NormRD= 0.0000000000047 SCF= 54 Eeigen=-66.6526314581882 (Hartree) NormRD= 0.0000000000046 SCF= 55 Eeigen=-66.6526314827577 (Hartree) NormRD= 0.0000000000046 SCF= 56 Eeigen=-66.6526315072673 (Hartree) NormRD= 0.0000000000046 SCF= 57 Eeigen=-66.6526315317168 (Hartree) NormRD= 0.0000000000046 SCF= 58 Eeigen=-66.6526315561068 (Hartree) NormRD= 0.0000000000045 SCF= 59 Eeigen=-66.6526315804370 (Hartree) NormRD= 0.0000000000045 SCF= 60 Eeigen=-66.6526316047079 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -30.5189951660999 n= 2 l= 0 -1.3372114680016 n= 2 l= 1 -0.4900363894175 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -66.6526316047079 Ekin = 128.9360257453237 EHart = 65.9010368193068 Exc = -12.3817161061084 Eec = -311.4585662938478 Etot = Ekin + EHart + Exc + Eec Etot = -129.0032198353257 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.33722528555307 l mu 0 1 0.01842756143492 l mu 0 2 0.25126482239616 l mu 0 3 0.64200690333932 l mu 0 4 1.18019079908436 l mu 0 5 1.85983271232018 l mu 0 6 2.67594002136526 l mu 0 7 3.62423823337796 l mu 0 8 4.70122610703238 l mu 0 9 5.90408803445720 l mu 0 10 7.23080166099567 l mu 0 11 8.68040041487785 l mu 0 12 10.25313127873277 l mu 0 13 11.95028474564752 l mu 0 14 13.77367288693198 l mu 1 0 -0.49003958469540 l mu 1 1 0.09236569967544 l mu 1 2 0.34499883076207 l mu 1 3 0.75410623260029 l mu 1 4 1.30510609885795 l mu 1 5 1.99623715900001 l mu 1 6 2.82710952740470 l mu 1 7 3.79661511585780 l mu 1 8 4.90308811915963 l mu 1 9 6.14433634521968 l mu 1 10 7.51766932953888 l mu 1 11 9.02014974299322 l mu 1 12 10.64908496750837 l mu 1 13 12.40266169273117 l mu 1 14 14.28046908730802 l mu 2 0 0.17909447602522 l mu 2 1 0.45240761115692 l mu 2 2 0.85265989099880 l mu 2 3 1.37099583880608 l mu 2 4 2.01061288722146 l mu 2 5 2.77737598719279 l mu 2 6 3.67500547295180 l mu 2 7 4.70604076374619 l mu 2 8 5.87192692162915 l mu 2 9 7.17270789576118 l mu 2 10 8.60716853868761 l mu 2 11 10.17331607791025 l mu 2 12 11.86900431713307 l mu 2 13 13.69253484514222 l mu 2 14 15.64303636374640 l mu 3 0 0.29067756986297 l mu 3 1 0.64481732066159 l mu 3 2 1.13467286761164 l mu 3 3 1.76323940392012 l mu 3 4 2.52798017302074 l mu 3 5 3.42043263503955 l mu 3 6 4.42650613914699 l mu 3 7 5.53582896316278 l mu 3 8 6.75349201270668 l mu 3 9 8.09549675698488 l mu 3 10 9.57181953017991 l mu 3 11 11.18226206632663 l mu 3 12 12.92307444230909 l mu 3 13 14.79156133102864 l mu 3 14 16.78758582004561 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15