*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name O_CA19_1s Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile O_CA19_1s # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 8 max.occupied.N 2 total.electron 8.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # 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 70 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 6 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM|MBK 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 0.42 # default=smallest_cutoff_vps local.origin.ratio 5.00 # default=3.0 log.deri.RadF.calc on # 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 off # ON|OFF pcc.ratio 0.15 # default=1.0 pcc.ratio.origin 7.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 5.0 # 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 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-49.4950106946571 (Hartree) NormRD= 10.6674278713690 SCF= 2 Eeigen=-49.6318548584775 (Hartree) NormRD= 10.6288411252312 SCF= 3 Eeigen=-47.4550093114652 (Hartree) NormRD= 5.7756847263033 SCF= 4 Eeigen=-37.5020277149509 (Hartree) NormRD= 1.0312924636969 SCF= 5 Eeigen=-31.5974358800660 (Hartree) NormRD= 0.1402548229552 SCF= 6 Eeigen=-32.7873998522315 (Hartree) NormRD= 0.0402447062170 SCF= 7 Eeigen=-31.2541582627924 (Hartree) NormRD= 0.0231930810803 SCF= 8 Eeigen=-32.3615313240226 (Hartree) NormRD= 0.0155055217730 SCF= 9 Eeigen=-31.4293059057472 (Hartree) NormRD= 0.0101487546338 SCF= 10 Eeigen=-32.1723480307003 (Hartree) NormRD= 0.0067155829623 SCF= 11 Eeigen=-31.5607381237482 (Hartree) NormRD= 0.0044353586189 SCF= 12 Eeigen=-32.0529035470333 (Hartree) NormRD= 0.0029308332727 SCF= 13 Eeigen=-31.6496440917804 (Hartree) NormRD= 0.0019371572247 SCF= 14 Eeigen=-31.9753440235739 (Hartree) NormRD= 0.0012801462409 SCF= 15 Eeigen=-31.7091761926692 (Hartree) NormRD= 0.0008461910014 SCF= 16 Eeigen=-31.9246409233864 (Hartree) NormRD= 0.0005592502172 SCF= 17 Eeigen=-31.7488638680924 (Hartree) NormRD= 0.0003696734883 SCF= 18 Eeigen=-31.8913673918295 (Hartree) NormRD= 0.0002443319603 SCF= 19 Eeigen=-31.7752464103419 (Hartree) NormRD= 0.0001615065307 SCF= 20 Eeigen=-31.8694777280498 (Hartree) NormRD= 0.0001067494512 SCF= 21 Eeigen=-31.7927508918268 (Hartree) NormRD= 0.0000705621995 SCF= 22 Eeigen=-31.8550538593695 (Hartree) NormRD= 0.0000466396714 SCF= 23 Eeigen=-31.8043501510162 (Hartree) NormRD= 0.0000308289658 SCF= 24 Eeigen=-31.8455393678743 (Hartree) NormRD= 0.0000203773156 SCF= 25 Eeigen=-31.8120298616231 (Hartree) NormRD= 0.0000134693965 SCF= 26 Eeigen=-31.8392588876992 (Hartree) NormRD= 0.0000089030539 SCF= 27 Eeigen=-31.8171116483733 (Hartree) NormRD= 0.0000058848921 SCF= 28 Eeigen=-31.8351112567204 (Hartree) NormRD= 0.0000038898347 SCF= 29 Eeigen=-31.8204731014253 (Hartree) NormRD= 0.0000025711622 SCF= 30 Eeigen=-31.8323713275522 (Hartree) NormRD= 0.0000016995082 SCF= 31 Eeigen=-31.8226960586051 (Hartree) NormRD= 0.0000011233647 SCF= 32 Eeigen=-31.8305609647069 (Hartree) NormRD= 0.0000007425322 SCF= 33 Eeigen=-31.8241658802905 (Hartree) NormRD= 0.0000004908087 SCF= 34 Eeigen=-31.8293646388444 (Hartree) NormRD= 0.0000003244197 SCF= 35 Eeigen=-31.8251376235682 (Hartree) NormRD= 0.0000002144391 SCF= 36 Eeigen=-31.8285740124518 (Hartree) NormRD= 0.0000001417422 SCF= 37 Eeigen=-31.8257800266147 (Hartree) NormRD= 0.0000000936905 SCF= 38 Eeigen=-31.8280514739602 (Hartree) NormRD= 0.0000000619286 SCF= 39 Eeigen=-31.8262046884186 (Hartree) NormRD= 0.0000000409343 SCF= 40 Eeigen=-31.8277061062265 (Hartree) NormRD= 0.0000000270572 SCF= 41 Eeigen=-31.8264854032820 (Hartree) NormRD= 0.0000000178846 SCF= 42 Eeigen=-31.8274778322922 (Hartree) NormRD= 0.0000000118216 SCF= 43 Eeigen=-31.8266709608881 (Hartree) NormRD= 0.0000000078140 SCF= 44 Eeigen=-31.8273269499634 (Hartree) NormRD= 0.0000000051650 SCF= 45 Eeigen=-31.8267936162062 (Hartree) NormRD= 0.0000000034140 SCF= 46 Eeigen=-31.8272272201701 (Hartree) NormRD= 0.0000000022566 SCF= 47 Eeigen=-31.8268746917538 (Hartree) NormRD= 0.0000000014916 SCF= 48 Eeigen=-31.8271613005857 (Hartree) NormRD= 0.0000000009859 SCF= 49 Eeigen=-31.8269282824736 (Hartree) NormRD= 0.0000000006517 SCF= 50 Eeigen=-31.8271150650678 (Hartree) NormRD= 0.0000000004042 SCF= 51 Eeigen=-31.8270192029045 (Hartree) NormRD= 0.0000000000110 SCF= 52 Eeigen=-31.8270255928081 (Hartree) NormRD= 0.0000000000031 SCF= 53 Eeigen=-31.8270256299800 (Hartree) NormRD= 0.0000000000030 SCF= 54 Eeigen=-31.8270256461712 (Hartree) NormRD= 0.0000000000030 SCF= 55 Eeigen=-31.8270256623254 (Hartree) NormRD= 0.0000000000030 SCF= 56 Eeigen=-31.8270256784430 (Hartree) NormRD= 0.0000000000030 SCF= 57 Eeigen=-31.8270256945241 (Hartree) NormRD= 0.0000000000030 SCF= 58 Eeigen=-31.8270257105687 (Hartree) NormRD= 0.0000000000030 SCF= 59 Eeigen=-31.8270257265770 (Hartree) NormRD= 0.0000000000030 SCF= 60 Eeigen=-31.8270257425490 (Hartree) NormRD= 0.0000000000030 SCF= 61 Eeigen=-31.8270257584848 (Hartree) NormRD= 0.0000000000029 SCF= 62 Eeigen=-31.8270257743846 (Hartree) NormRD= 0.0000000000029 SCF= 63 Eeigen=-31.8270257902483 (Hartree) NormRD= 0.0000000000029 SCF= 64 Eeigen=-31.8270258060759 (Hartree) NormRD= 0.0000000000029 SCF= 65 Eeigen=-31.8270258218676 (Hartree) NormRD= 0.0000000000029 SCF= 66 Eeigen=-31.8270258376237 (Hartree) NormRD= 0.0000000000029 SCF= 67 Eeigen=-31.8270258533441 (Hartree) NormRD= 0.0000000000029 SCF= 68 Eeigen=-31.8270258690289 (Hartree) NormRD= 0.0000000000028 SCF= 69 Eeigen=-31.8270258846780 (Hartree) NormRD= 0.0000000000028 SCF= 70 Eeigen=-31.8270259002917 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -20.1102009379050 -20.1102009379050 n= 2 l= 0 -0.9294992972211 -0.9294992972211 n= 2 l= 1 -0.3936939628721 -0.3954898956356 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -31.8270259002917 Ekin = 62.8182598274636 EHart = 33.4303202777165 Exc = -6.8894986905567 Eec = -152.4355276862075 Etot = Ekin + EHart + Exc + Eec Etot = -63.0764462715841 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 11.4339627558 11.4339627558 L=0, dif of log deris for semi local = 513.7794312066 513.7794312066 L=1, dif of log deris for all electrons = 87.6069027922 8254.6116859498 L=1, dif of log deris for semi local = 11.1997515063 371.0198342512 L=2, dif of log deris for all electrons = 0.0000001546 0.0000002713 L=2, dif of log deris for semi local = 0.0000000118 0.0000000155