*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ar9.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ar9.0 # 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 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=-305.6417364503061 (Hartree) NormRD= 0.3735772591314 SCF= 2 Eeigen=-306.2008864174306 (Hartree) NormRD= 0.4676856940152 SCF= 3 Eeigen=-306.2006735796760 (Hartree) NormRD= 0.4670442612517 SCF= 4 Eeigen=-305.8885460277886 (Hartree) NormRD= 0.0348551748400 SCF= 5 Eeigen=-305.7937420119367 (Hartree) NormRD= 0.0040996381099 SCF= 6 Eeigen=-305.7596648464547 (Hartree) NormRD= 0.0003365077228 SCF= 7 Eeigen=-305.7663649669322 (Hartree) NormRD= 0.0000285191425 SCF= 8 Eeigen=-305.7620621255014 (Hartree) NormRD= 0.0000023570358 SCF= 9 Eeigen=-305.7633214607486 (Hartree) NormRD= 0.0000002041664 SCF= 10 Eeigen=-305.7627040558205 (Hartree) NormRD= 0.0000000168584 SCF= 11 Eeigen=-305.7629146964663 (Hartree) NormRD= 0.0000000015069 SCF= 12 Eeigen=-305.7628223521189 (Hartree) NormRD= 0.0000000001239 SCF= 13 Eeigen=-305.7628562821650 (Hartree) NormRD= 0.0000000000117 SCF= 14 Eeigen=-305.7628545362255 (Hartree) NormRD= 0.0000000000096 SCF= 15 Eeigen=-305.7628545193279 (Hartree) NormRD= 0.0000000000096 SCF= 16 Eeigen=-305.7628545026678 (Hartree) NormRD= 0.0000000000096 SCF= 17 Eeigen=-305.7628544860398 (Hartree) NormRD= 0.0000000000095 SCF= 18 Eeigen=-305.7628544694476 (Hartree) NormRD= 0.0000000000095 SCF= 19 Eeigen=-305.7628544528877 (Hartree) NormRD= 0.0000000000095 SCF= 20 Eeigen=-305.7628544363606 (Hartree) NormRD= 0.0000000000095 SCF= 21 Eeigen=-305.7628544198644 (Hartree) NormRD= 0.0000000000095 SCF= 22 Eeigen=-305.7628544034030 (Hartree) NormRD= 0.0000000000094 SCF= 23 Eeigen=-305.7628543869753 (Hartree) NormRD= 0.0000000000094 SCF= 24 Eeigen=-305.7628543705767 (Hartree) NormRD= 0.0000000000094 SCF= 25 Eeigen=-305.7628543542119 (Hartree) NormRD= 0.0000000000094 SCF= 26 Eeigen=-305.7628543378794 (Hartree) NormRD= 0.0000000000094 SCF= 27 Eeigen=-305.7628543215779 (Hartree) NormRD= 0.0000000000093 SCF= 28 Eeigen=-305.7628543053136 (Hartree) NormRD= 0.0000000000093 SCF= 29 Eeigen=-305.7628542890751 (Hartree) NormRD= 0.0000000000093 SCF= 30 Eeigen=-305.7628542728726 (Hartree) NormRD= 0.0000000000093 SCF= 31 Eeigen=-305.7628542566982 (Hartree) NormRD= 0.0000000000093 SCF= 32 Eeigen=-305.7628542405587 (Hartree) NormRD= 0.0000000000092 SCF= 33 Eeigen=-305.7628542244512 (Hartree) NormRD= 0.0000000000092 SCF= 34 Eeigen=-305.7628542083746 (Hartree) NormRD= 0.0000000000092 SCF= 35 Eeigen=-305.7628541923281 (Hartree) NormRD= 0.0000000000092 SCF= 36 Eeigen=-305.7628541763136 (Hartree) NormRD= 0.0000000000092 SCF= 37 Eeigen=-305.7628541603337 (Hartree) NormRD= 0.0000000000091 SCF= 38 Eeigen=-305.7628541443819 (Hartree) NormRD= 0.0000000000091 SCF= 39 Eeigen=-305.7628541284613 (Hartree) NormRD= 0.0000000000091 SCF= 40 Eeigen=-305.7628541125744 (Hartree) NormRD= 0.0000000000091 SCF= 41 Eeigen=-305.7628540967174 (Hartree) NormRD= 0.0000000000091 SCF= 42 Eeigen=-305.7628540808934 (Hartree) NormRD= 0.0000000000090 SCF= 43 Eeigen=-305.7628540650989 (Hartree) NormRD= 0.0000000000090 SCF= 44 Eeigen=-305.7628540493392 (Hartree) NormRD= 0.0000000000090 SCF= 45 Eeigen=-305.7628540336061 (Hartree) NormRD= 0.0000000000090 SCF= 46 Eeigen=-305.7628540179051 (Hartree) NormRD= 0.0000000000090 SCF= 47 Eeigen=-305.7628540022361 (Hartree) NormRD= 0.0000000000089 SCF= 48 Eeigen=-305.7628539865984 (Hartree) NormRD= 0.0000000000089 SCF= 49 Eeigen=-305.7628539709909 (Hartree) NormRD= 0.0000000000089 SCF= 50 Eeigen=-305.7628539554130 (Hartree) NormRD= 0.0000000000089 SCF= 51 Eeigen=-305.7628539398661 (Hartree) NormRD= 0.0000000000089 SCF= 52 Eeigen=-305.7628539243527 (Hartree) NormRD= 0.0000000000089 SCF= 53 Eeigen=-305.7628539088689 (Hartree) NormRD= 0.0000000000088 SCF= 54 Eeigen=-305.7628538934147 (Hartree) NormRD= 0.0000000000088 SCF= 55 Eeigen=-305.7628538779907 (Hartree) NormRD= 0.0000000000088 SCF= 56 Eeigen=-305.7628538625975 (Hartree) NormRD= 0.0000000000088 SCF= 57 Eeigen=-305.7628538472339 (Hartree) NormRD= 0.0000000000088 SCF= 58 Eeigen=-305.7628538319011 (Hartree) NormRD= 0.0000000000087 SCF= 59 Eeigen=-305.7628538165966 (Hartree) NormRD= 0.0000000000087 SCF= 60 Eeigen=-305.7628538013225 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -114.6076101082294 n= 2 l= 0 -10.9089909928808 n= 2 l= 1 -8.4469367596797 n= 3 l= 0 -0.8919919513435 n= 3 l= 1 -0.3773411897228 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -305.7628538013225 Ekin = 531.9727401750505 EHart = 232.3721071270288 Exc = -30.7853739481052 Eec = -1262.7341558977594 Etot = Ekin + EHart + Exc + Eec Etot = -529.1746825437853 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.89200474044860 l mu 0 1 0.01471314340690 l mu 0 2 0.28364898733219 l mu 0 3 0.71583243112055 l mu 0 4 1.30325844078986 l mu 0 5 2.03580706156445 l mu 0 6 2.90512211261797 l mu 0 7 3.90418425224495 l mu 0 8 5.02586708148503 l mu 0 9 6.26305885301363 l mu 0 10 7.61034247412561 l mu 0 11 9.06660535773603 l mu 0 12 10.63636893568311 l mu 0 13 12.32750013325753 l mu 0 14 14.14673392888238 l mu 1 0 -0.37734328293049 l mu 1 1 0.08699881913576 l mu 1 2 0.37953680272873 l mu 1 3 0.83112999555536 l mu 1 4 1.42858084884428 l mu 1 5 2.16674413974264 l mu 1 6 3.04016740403623 l mu 1 7 4.04476452309320 l mu 1 8 5.17762031929544 l mu 1 9 6.43688492294316 l mu 1 10 7.82186798644678 l mu 1 11 9.33288039394070 l mu 1 12 10.97073973745576 l mu 1 13 12.73617659251116 l mu 1 14 14.62945069065372 l mu 2 0 0.13003801170756 l mu 2 1 0.31201174070784 l mu 2 2 0.60871413138947 l mu 2 3 1.05903325977620 l mu 2 4 1.64918676920102 l mu 2 5 2.37723321540982 l mu 2 6 3.24349612790185 l mu 2 7 4.24807408487442 l mu 2 8 5.39098462289311 l mu 2 9 6.67146197615305 l mu 2 10 8.08779509572569 l mu 2 11 9.63760042918905 l mu 2 12 11.31829424367575 l mu 2 13 13.12764946857730 l mu 2 14 15.06429976014189 l mu 3 0 0.26604493972932 l mu 3 1 0.59959568257931 l mu 3 2 1.04966560797799 l mu 3 3 1.61413381344342 l mu 3 4 2.30426587311999 l mu 3 5 3.12533053501245 l mu 3 6 4.07999410757327 l mu 3 7 5.16956197673058 l mu 3 8 6.39398370795170 l mu 3 9 7.75254893530984 l mu 3 10 9.24437706391858 l mu 3 11 10.86857633158775 l mu 3 12 12.62423975307374 l mu 3 13 14.51039677556388 l mu 3 14 16.52598928821102 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15