*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ne11.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ne11.0 # 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 11.0 # 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=-66.2131819358729 (Hartree) NormRD= 0.0082314935602 SCF= 2 Eeigen=-66.7310225811904 (Hartree) NormRD= 0.0250095395973 SCF= 3 Eeigen=-66.7309718928806 (Hartree) NormRD= 0.0249649823667 SCF= 4 Eeigen=-66.6682283402852 (Hartree) NormRD= 0.0043553847622 SCF= 5 Eeigen=-66.6646462664827 (Hartree) NormRD= 0.0003815277002 SCF= 6 Eeigen=-66.6506152345306 (Hartree) NormRD= 0.0000284363307 SCF= 7 Eeigen=-66.6557897835474 (Hartree) NormRD= 0.0000026013115 SCF= 8 Eeigen=-66.6508664860705 (Hartree) NormRD= 0.0000003115264 SCF= 9 Eeigen=-66.6540455209908 (Hartree) NormRD= 0.0000001015953 SCF= 10 Eeigen=-66.6517041536073 (Hartree) NormRD= 0.0000000427349 SCF= 11 Eeigen=-66.6533478205272 (Hartree) NormRD= 0.0000000217694 SCF= 12 Eeigen=-66.6521743638033 (Hartree) NormRD= 0.0000000108391 SCF= 13 Eeigen=-66.6530072114068 (Hartree) NormRD= 0.0000000054992 SCF= 14 Eeigen=-66.6524149145077 (Hartree) NormRD= 0.0000000027730 SCF= 15 Eeigen=-66.6528358528243 (Hartree) NormRD= 0.0000000014021 SCF= 16 Eeigen=-66.6525366295376 (Hartree) NormRD= 0.0000000007082 SCF= 17 Eeigen=-66.6527493161781 (Hartree) NormRD= 0.0000000003579 SCF= 18 Eeigen=-66.6526422521399 (Hartree) NormRD= 0.0000000000160 SCF= 19 Eeigen=-66.6526503580880 (Hartree) NormRD= 0.0000000000051 SCF= 20 Eeigen=-66.6526504316258 (Hartree) NormRD= 0.0000000000051 SCF= 21 Eeigen=-66.6526504573278 (Hartree) NormRD= 0.0000000000050 SCF= 22 Eeigen=-66.6526504829670 (Hartree) NormRD= 0.0000000000050 SCF= 23 Eeigen=-66.6526505085440 (Hartree) NormRD= 0.0000000000050 SCF= 24 Eeigen=-66.6526505340578 (Hartree) NormRD= 0.0000000000050 SCF= 25 Eeigen=-66.6526505595096 (Hartree) NormRD= 0.0000000000049 SCF= 26 Eeigen=-66.6526505848989 (Hartree) NormRD= 0.0000000000049 SCF= 27 Eeigen=-66.6526506102263 (Hartree) NormRD= 0.0000000000049 SCF= 28 Eeigen=-66.6526506354918 (Hartree) NormRD= 0.0000000000049 SCF= 29 Eeigen=-66.6526506606954 (Hartree) NormRD= 0.0000000000048 SCF= 30 Eeigen=-66.6526506858378 (Hartree) NormRD= 0.0000000000048 SCF= 31 Eeigen=-66.6526507109185 (Hartree) NormRD= 0.0000000000048 SCF= 32 Eeigen=-66.6526507359380 (Hartree) NormRD= 0.0000000000048 SCF= 33 Eeigen=-66.6526507608968 (Hartree) NormRD= 0.0000000000048 SCF= 34 Eeigen=-66.6526507857942 (Hartree) NormRD= 0.0000000000047 SCF= 35 Eeigen=-66.6526508106304 (Hartree) NormRD= 0.0000000000047 SCF= 36 Eeigen=-66.6526508354060 (Hartree) NormRD= 0.0000000000047 SCF= 37 Eeigen=-66.6526508601212 (Hartree) NormRD= 0.0000000000047 SCF= 38 Eeigen=-66.6526508847760 (Hartree) NormRD= 0.0000000000046 SCF= 39 Eeigen=-66.6526509093706 (Hartree) NormRD= 0.0000000000046 SCF= 40 Eeigen=-66.6526509339048 (Hartree) NormRD= 0.0000000000046 SCF= 41 Eeigen=-66.6526509583797 (Hartree) NormRD= 0.0000000000046 SCF= 42 Eeigen=-66.6526509827947 (Hartree) NormRD= 0.0000000000046 SCF= 43 Eeigen=-66.6526510071496 (Hartree) NormRD= 0.0000000000045 SCF= 44 Eeigen=-66.6526510314449 (Hartree) NormRD= 0.0000000000045 SCF= 45 Eeigen=-66.6526510556808 (Hartree) NormRD= 0.0000000000045 SCF= 46 Eeigen=-66.6526510798576 (Hartree) NormRD= 0.0000000000045 SCF= 47 Eeigen=-66.6526511039753 (Hartree) NormRD= 0.0000000000044 SCF= 48 Eeigen=-66.6526511280343 (Hartree) NormRD= 0.0000000000044 SCF= 49 Eeigen=-66.6526511520343 (Hartree) NormRD= 0.0000000000044 SCF= 50 Eeigen=-66.6526511759753 (Hartree) NormRD= 0.0000000000044 SCF= 51 Eeigen=-66.6526511998589 (Hartree) NormRD= 0.0000000000044 SCF= 52 Eeigen=-66.6526512236833 (Hartree) NormRD= 0.0000000000043 SCF= 53 Eeigen=-66.6526512474491 (Hartree) NormRD= 0.0000000000043 SCF= 54 Eeigen=-66.6526512711574 (Hartree) NormRD= 0.0000000000043 SCF= 55 Eeigen=-66.6526512948078 (Hartree) NormRD= 0.0000000000043 SCF= 56 Eeigen=-66.6526513184002 (Hartree) NormRD= 0.0000000000042 SCF= 57 Eeigen=-66.6526513419350 (Hartree) NormRD= 0.0000000000042 SCF= 58 Eeigen=-66.6526513654124 (Hartree) NormRD= 0.0000000000042 SCF= 59 Eeigen=-66.6526513888323 (Hartree) NormRD= 0.0000000000042 SCF= 60 Eeigen=-66.6526514121948 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -30.5189841786867 n= 2 l= 0 -1.3372158844550 n= 2 l= 1 -0.4900418809852 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -66.6526514121948 Ekin = 128.9358929793439 EHart = 65.9009721713603 Exc = -12.3816784623775 Eec = -311.4583748650803 Etot = Ekin + EHart + Exc + Eec Etot = -129.0031881767536 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.33723025631773 l mu 0 1 0.00596548181154 l mu 0 2 0.15090715361523 l mu 0 3 0.40052411346297 l mu 0 4 0.74829820403376 l mu 0 5 1.19065141100140 l mu 0 6 1.72516436941565 l mu 0 7 2.34968205833079 l mu 0 8 3.06227325163598 l mu 0 9 3.86127311754664 l mu 0 10 4.74525719869357 l mu 0 11 5.71302757613846 l mu 0 12 6.76365889098519 l mu 0 13 7.89658245182425 l mu 0 14 9.11165635868786 l mu 1 0 -0.49004508497417 l mu 1 1 0.06271582947540 l mu 1 2 0.21981413568661 l mu 1 3 0.48336435589028 l mu 1 4 0.84209569056631 l mu 1 5 1.29271926132343 l mu 1 6 1.83476725553387 l mu 1 7 2.46810631377880 l mu 1 8 3.19234811396336 l mu 1 9 4.00689174955022 l mu 1 10 4.91096358545499 l mu 1 11 5.90360306804937 l mu 1 12 6.98366951039874 l mu 1 13 8.14990374942070 l mu 1 14 9.40104750706383 l mu 2 0 0.12519315250991 l mu 2 1 0.30642554498281 l mu 2 2 0.57346649945085 l mu 2 3 0.92261078860874 l mu 2 4 1.35097152771940 l mu 2 5 1.86045261394264 l mu 2 6 2.45383634061918 l mu 2 7 3.13301381508723 l mu 2 8 3.89930105328357 l mu 2 9 4.75368239865376 l mu 2 10 5.69671121866452 l mu 2 11 6.72842855109632 l mu 2 12 7.84840639496515 l mu 2 13 9.05587518632913 l mu 2 14 10.34989394549523 l mu 3 0 0.19836833610559 l mu 3 1 0.43391350666951 l mu 3 2 0.75437343943351 l mu 3 3 1.16508461021828 l mu 3 4 1.66645893433970 l mu 3 5 2.25756129858297 l mu 3 6 2.93553751955844 l mu 3 7 3.69501766532521 l mu 3 8 4.52951513656530 l mu 3 9 5.43511486236410 l mu 3 10 6.41410972127052 l mu 3 11 7.47371143283588 l mu 3 12 8.62021799459808 l mu 3 13 9.85565436535111 l mu 3 14 11.17902581414939 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15