*************************************************** 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 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-305.6413041974823 (Hartree) NormRD= 0.3736104570890 SCF= 2 Eeigen=-306.2008752362141 (Hartree) NormRD= 0.4676775445251 SCF= 3 Eeigen=-306.2006657889215 (Hartree) NormRD= 0.4670316430223 SCF= 4 Eeigen=-305.8876339820609 (Hartree) NormRD= 0.0348949466676 SCF= 5 Eeigen=-305.7946459746427 (Hartree) NormRD= 0.0040757763528 SCF= 6 Eeigen=-305.7608432550216 (Hartree) NormRD= 0.0003345334190 SCF= 7 Eeigen=-305.7674933280265 (Hartree) NormRD= 0.0000283460738 SCF= 8 Eeigen=-305.7632172992626 (Hartree) NormRD= 0.0000023426016 SCF= 9 Eeigen=-305.7644720963755 (Hartree) NormRD= 0.0000002028792 SCF= 10 Eeigen=-305.7638567870681 (Hartree) NormRD= 0.0000000167509 SCF= 11 Eeigen=-305.7640673163169 (Hartree) NormRD= 0.0000000014973 SCF= 12 Eeigen=-305.7639749940885 (Hartree) NormRD= 0.0000000001231 SCF= 13 Eeigen=-305.7640090060831 (Hartree) NormRD= 0.0000000000116 SCF= 14 Eeigen=-305.7640072662382 (Hartree) NormRD= 0.0000000000096 SCF= 15 Eeigen=-305.7640072494806 (Hartree) NormRD= 0.0000000000095 SCF= 16 Eeigen=-305.7640072327536 (Hartree) NormRD= 0.0000000000095 SCF= 17 Eeigen=-305.7640072160580 (Hartree) NormRD= 0.0000000000095 SCF= 18 Eeigen=-305.7640071993958 (Hartree) NormRD= 0.0000000000095 SCF= 19 Eeigen=-305.7640071827672 (Hartree) NormRD= 0.0000000000095 SCF= 20 Eeigen=-305.7640071661688 (Hartree) NormRD= 0.0000000000094 SCF= 21 Eeigen=-305.7640071496044 (Hartree) NormRD= 0.0000000000094 SCF= 22 Eeigen=-305.7640071330726 (Hartree) NormRD= 0.0000000000094 SCF= 23 Eeigen=-305.7640071165740 (Hartree) NormRD= 0.0000000000094 SCF= 24 Eeigen=-305.7640071001099 (Hartree) NormRD= 0.0000000000094 SCF= 25 Eeigen=-305.7640070836774 (Hartree) NormRD= 0.0000000000093 SCF= 26 Eeigen=-305.7640070672753 (Hartree) NormRD= 0.0000000000093 SCF= 27 Eeigen=-305.7640070509072 (Hartree) NormRD= 0.0000000000093 SCF= 28 Eeigen=-305.7640070345703 (Hartree) NormRD= 0.0000000000093 SCF= 29 Eeigen=-305.7640070182691 (Hartree) NormRD= 0.0000000000093 SCF= 30 Eeigen=-305.7640070019943 (Hartree) NormRD= 0.0000000000092 SCF= 31 Eeigen=-305.7640069857554 (Hartree) NormRD= 0.0000000000092 SCF= 32 Eeigen=-305.7640069695488 (Hartree) NormRD= 0.0000000000092 SCF= 33 Eeigen=-305.7640069533719 (Hartree) NormRD= 0.0000000000092 SCF= 34 Eeigen=-305.7640069372284 (Hartree) NormRD= 0.0000000000092 SCF= 35 Eeigen=-305.7640069211157 (Hartree) NormRD= 0.0000000000091 SCF= 36 Eeigen=-305.7640069050337 (Hartree) NormRD= 0.0000000000091 SCF= 37 Eeigen=-305.7640068889870 (Hartree) NormRD= 0.0000000000091 SCF= 38 Eeigen=-305.7640068729669 (Hartree) NormRD= 0.0000000000091 SCF= 39 Eeigen=-305.7640068569821 (Hartree) NormRD= 0.0000000000091 SCF= 40 Eeigen=-305.7640068410299 (Hartree) NormRD= 0.0000000000090 SCF= 41 Eeigen=-305.7640068251043 (Hartree) NormRD= 0.0000000000090 SCF= 42 Eeigen=-305.7640068092128 (Hartree) NormRD= 0.0000000000090 SCF= 43 Eeigen=-305.7640067933526 (Hartree) NormRD= 0.0000000000090 SCF= 44 Eeigen=-305.7640067775232 (Hartree) NormRD= 0.0000000000090 SCF= 45 Eeigen=-305.7640067617239 (Hartree) NormRD= 0.0000000000089 SCF= 46 Eeigen=-305.7640067459595 (Hartree) NormRD= 0.0000000000089 SCF= 47 Eeigen=-305.7640067302245 (Hartree) NormRD= 0.0000000000089 SCF= 48 Eeigen=-305.7640067145211 (Hartree) NormRD= 0.0000000000089 SCF= 49 Eeigen=-305.7640066988470 (Hartree) NormRD= 0.0000000000089 SCF= 50 Eeigen=-305.7640066832053 (Hartree) NormRD= 0.0000000000088 SCF= 51 Eeigen=-305.7640066675938 (Hartree) NormRD= 0.0000000000088 SCF= 52 Eeigen=-305.7640066520119 (Hartree) NormRD= 0.0000000000088 SCF= 53 Eeigen=-305.7640066364611 (Hartree) NormRD= 0.0000000000088 SCF= 54 Eeigen=-305.7640066209431 (Hartree) NormRD= 0.0000000000088 SCF= 55 Eeigen=-305.7640066054562 (Hartree) NormRD= 0.0000000000088 SCF= 56 Eeigen=-305.7640065899980 (Hartree) NormRD= 0.0000000000087 SCF= 57 Eeigen=-305.7640065745709 (Hartree) NormRD= 0.0000000000087 SCF= 58 Eeigen=-305.7640065591726 (Hartree) NormRD= 0.0000000000087 SCF= 59 Eeigen=-305.7640065438044 (Hartree) NormRD= 0.0000000000087 SCF= 60 Eeigen=-305.7640065284669 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -114.6075035117327 n= 2 l= 0 -10.9090716336228 n= 2 l= 1 -8.4470357564762 n= 3 l= 0 -0.8920689999761 n= 3 l= 1 -0.3774172831577 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -305.7640065284669 Ekin = 531.9710983208422 EHart = 232.3704483116590 Exc = -30.7848595211834 Eec = -1262.7310198624809 Etot = Ekin + EHart + Exc + Eec Etot = -529.1743327511631 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.89208091262990 l mu 0 1 -0.00108558038880 l mu 0 2 0.16531378691561 l mu 0 3 0.43797757416252 l mu 0 4 0.81362249079171 l mu 0 5 1.28785485369719 l mu 0 6 1.85641498181793 l mu 0 7 2.51569171650606 l mu 0 8 3.26263831912809 l mu 0 9 4.09426966707754 l mu 0 10 5.00744665991883 l mu 0 11 5.99903119303097 l mu 0 12 7.06640213600212 l mu 0 13 8.20826220603550 l mu 0 14 9.42534338542305 l mu 1 0 -0.37741944622600 l mu 1 1 0.05414358555390 l mu 1 2 0.23280198511733 l mu 1 3 0.52220494588159 l mu 1 4 0.90870458921066 l mu 1 5 1.38945635428844 l mu 1 6 1.96223306520108 l mu 1 7 2.62461226752822 l mu 1 8 3.37461957947649 l mu 1 9 4.21073457523990 l mu 1 10 5.13178948649408 l mu 1 11 6.13698752245574 l mu 1 12 7.22594267317701 l mu 1 13 8.39865577338482 l mu 1 14 9.65540015953642 l mu 2 0 0.09837992885010 l mu 2 1 0.22884472507220 l mu 2 2 0.42200128897158 l mu 2 3 0.70998630121727 l mu 2 4 1.09552765973053 l mu 2 5 1.57174689421406 l mu 2 6 2.13813207177001 l mu 2 7 2.79489948918239 l mu 2 8 3.54204890848081 l mu 2 9 4.37965966899509 l mu 2 10 5.30769833771522 l mu 2 11 6.32582653538327 l mu 2 12 7.43336693967657 l mu 2 13 8.62937025373810 l mu 2 14 9.91273358363438 l mu 3 0 0.18512320975299 l mu 3 1 0.40646674290321 l mu 3 2 0.71128926431102 l mu 3 3 1.09265057626595 l mu 3 4 1.55193916619934 l mu 3 5 2.09453330178091 l mu 3 6 2.72311765890927 l mu 3 7 3.43905214150636 l mu 3 8 4.24328163595607 l mu 3 9 5.13619535159781 l mu 3 10 6.11772337681539 l mu 3 11 7.18756406896175 l mu 3 12 8.34533926769275 l mu 3 13 9.59065992447567 l mu 3 14 10.92313869192041 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15