*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ar11.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ar11.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 18 max.occupied.N 3 total.electron 18.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # 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 3 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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= 3.0 (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 10.0 # 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 PAO.potential.charge 0.7 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-393.0866644802777 (Hartree) NormRD=384.3925064645460 SCF= 2 Eeigen=-393.9842806888469 (Hartree) NormRD=384.6398363417431 SCF= 3 Eeigen=-394.0097345682348 (Hartree) NormRD=383.9038863961586 SCF= 4 Eeigen=-390.1380449204875 (Hartree) NormRD=106.4529516415253 SCF= 5 Eeigen=-376.8118512224385 (Hartree) NormRD= 47.2514580310242 SCF= 6 Eeigen=-285.7455697970523 (Hartree) NormRD= 70.5623186734268 SCF= 7 Eeigen=-286.0199287924991 (Hartree) NormRD= 7.2895582820557 SCF= 8 Eeigen=-298.8844257973565 (Hartree) NormRD= 2.4001611319729 SCF= 9 Eeigen=-306.5753276632833 (Hartree) NormRD= 0.6349894015100 SCF= 10 Eeigen=-306.9124913137330 (Hartree) NormRD= 0.1088736412111 SCF= 11 Eeigen=-305.9110851768593 (Hartree) NormRD= 0.0085440990386 SCF= 12 Eeigen=-305.8813695498015 (Hartree) NormRD= 0.0008964137306 SCF= 13 Eeigen=-305.7684200933380 (Hartree) NormRD= 0.0000529884102 SCF= 14 Eeigen=-305.7763572948749 (Hartree) NormRD= 0.0000067449076 SCF= 15 Eeigen=-305.7630063190225 (Hartree) NormRD= 0.0000003359530 SCF= 16 Eeigen=-305.7654587039978 (Hartree) NormRD= 0.0000000614591 SCF= 17 Eeigen=-305.7637131768507 (Hartree) NormRD= 0.0000000026500 SCF= 18 Eeigen=-305.7641910895191 (Hartree) NormRD= 0.0000000006956 SCF= 19 Eeigen=-305.7639441413614 (Hartree) NormRD= 0.0000000000306 SCF= 20 Eeigen=-305.7640011248701 (Hartree) NormRD= 0.0000000000078 SCF= 21 Eeigen=-305.7640011129947 (Hartree) NormRD= 0.0000000000076 SCF= 22 Eeigen=-305.7640011121602 (Hartree) NormRD= 0.0000000000076 SCF= 23 Eeigen=-305.7640011113223 (Hartree) NormRD= 0.0000000000075 SCF= 24 Eeigen=-305.7640011104830 (Hartree) NormRD= 0.0000000000075 SCF= 25 Eeigen=-305.7640011096407 (Hartree) NormRD= 0.0000000000075 SCF= 26 Eeigen=-305.7640011087940 (Hartree) NormRD= 0.0000000000075 SCF= 27 Eeigen=-305.7640011079433 (Hartree) NormRD= 0.0000000000075 SCF= 28 Eeigen=-305.7640011070928 (Hartree) NormRD= 0.0000000000075 SCF= 29 Eeigen=-305.7640011062332 (Hartree) NormRD= 0.0000000000075 SCF= 30 Eeigen=-305.7640011053808 (Hartree) NormRD= 0.0000000000074 SCF= 31 Eeigen=-305.7640011045165 (Hartree) NormRD= 0.0000000000074 SCF= 32 Eeigen=-305.7640011036598 (Hartree) NormRD= 0.0000000000074 SCF= 33 Eeigen=-305.7640011027960 (Hartree) NormRD= 0.0000000000074 SCF= 34 Eeigen=-305.7640011019286 (Hartree) NormRD= 0.0000000000074 SCF= 35 Eeigen=-305.7640011010639 (Hartree) NormRD= 0.0000000000074 SCF= 36 Eeigen=-305.7640011001894 (Hartree) NormRD= 0.0000000000074 SCF= 37 Eeigen=-305.7640010993157 (Hartree) NormRD= 0.0000000000073 SCF= 38 Eeigen=-305.7640010984428 (Hartree) NormRD= 0.0000000000073 SCF= 39 Eeigen=-305.7640010975618 (Hartree) NormRD= 0.0000000000073 SCF= 40 Eeigen=-305.7640010966819 (Hartree) NormRD= 0.0000000000073 SCF= 41 Eeigen=-305.7640010958007 (Hartree) NormRD= 0.0000000000073 SCF= 42 Eeigen=-305.7640010949183 (Hartree) NormRD= 0.0000000000073 SCF= 43 Eeigen=-305.7640010940275 (Hartree) NormRD= 0.0000000000073 SCF= 44 Eeigen=-305.7640010931368 (Hartree) NormRD= 0.0000000000072 SCF= 45 Eeigen=-305.7640010922475 (Hartree) NormRD= 0.0000000000072 SCF= 46 Eeigen=-305.7640010913527 (Hartree) NormRD= 0.0000000000072 SCF= 47 Eeigen=-305.7640010904589 (Hartree) NormRD= 0.0000000000072 SCF= 48 Eeigen=-305.7640010895560 (Hartree) NormRD= 0.0000000000072 SCF= 49 Eeigen=-305.7640010886541 (Hartree) NormRD= 0.0000000000072 SCF= 50 Eeigen=-305.7640010877483 (Hartree) NormRD= 0.0000000000072 SCF= 51 Eeigen=-305.7640010868502 (Hartree) NormRD= 0.0000000000072 SCF= 52 Eeigen=-305.7640010859342 (Hartree) NormRD= 0.0000000000071 SCF= 53 Eeigen=-305.7640010850282 (Hartree) NormRD= 0.0000000000071 SCF= 54 Eeigen=-305.7640010841187 (Hartree) NormRD= 0.0000000000071 SCF= 55 Eeigen=-305.7640010832041 (Hartree) NormRD= 0.0000000000071 SCF= 56 Eeigen=-305.7640010822861 (Hartree) NormRD= 0.0000000000071 SCF= 57 Eeigen=-305.7640010813661 (Hartree) NormRD= 0.0000000000071 SCF= 58 Eeigen=-305.7640010804444 (Hartree) NormRD= 0.0000000000071 SCF= 59 Eeigen=-305.7640010795249 (Hartree) NormRD= 0.0000000000070 SCF= 60 Eeigen=-305.7640010785981 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -114.6075028400191 n= 2 l= 0 -10.9090711633979 n= 2 l= 1 -8.4470353036572 n= 3 l= 0 -0.8920689024003 n= 3 l= 1 -0.3774172408367 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -305.7640010785981 Ekin = 531.9710894839866 EHart = 232.3704546385363 Exc = -30.7848606888210 Eec = -1262.7310572802062 Etot = Ekin + EHart + Exc + Eec Etot = -529.1743738465043 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.89208081584870 l mu 0 1 -0.17404739042279 l mu 0 2 0.02614948352967 l mu 0 3 0.28428077869231 l mu 0 4 0.65177590063938 l mu 0 5 1.12047657322863 l mu 0 6 1.68495354583046 l mu 0 7 2.34126250308025 l mu 0 8 3.08615561038231 l mu 0 9 3.91646849851118 l mu 0 10 4.82892024400302 l mu 0 11 5.82025380097730 l mu 0 12 6.88771946179136 l mu 0 13 8.02985888528715 l mu 0 14 9.24722439709043 l mu 1 0 -0.37741940884012 l mu 1 1 -0.09359575343872 l mu 1 2 0.08532555469895 l mu 1 3 0.35901704515220 l mu 1 4 0.73540632348864 l mu 1 5 1.20936064286138 l mu 1 6 1.77686500526819 l mu 1 7 2.43483050738753 l mu 1 8 3.18105958780945 l mu 1 9 4.01391016294226 l mu 1 10 4.93215068839759 l mu 1 11 5.93496950207426 l mu 1 12 7.02198798209051 l mu 1 13 8.19320486903379 l mu 1 14 9.44886021279429 l mu 2 0 -0.16526927761210 l mu 2 1 0.01410900595700 l mu 2 2 0.20417556507011 l mu 2 3 0.49525930478287 l mu 2 4 0.87755420465486 l mu 2 5 1.35058037724857 l mu 2 6 1.91487583701632 l mu 2 7 2.57020444044350 l mu 2 8 3.31638527511364 l mu 2 9 4.15332842848933 l mu 2 10 5.08076317812703 l mu 2 11 6.09812702791237 l mu 2 12 7.20458304694929 l mu 2 13 8.39910083807163 l mu 2 14 9.68057583789385 l mu 3 0 0.07871711180428 l mu 3 1 0.27506156131924 l mu 3 2 0.56037088238902 l mu 3 3 0.92499089192973 l mu 3 4 1.37254613045625 l mu 3 5 1.90726143279731 l mu 3 6 2.53033688219905 l mu 3 7 3.24241593127675 l mu 3 8 4.04389782044666 l mu 3 9 4.93474332100845 l mu 3 10 5.91462343853536 l mu 3 11 6.98310387991730 l mu 3 12 8.13973997581681 l mu 3 13 9.38410298308916 l mu 3 14 10.71577325876965 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15