*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ar_CA19 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ar_CA19 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # 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 on # 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=-305.7328641429386 (Hartree) NormRD= 0.3915251831964 SCF= 2 Eeigen=-305.4444187012739 (Hartree) NormRD= 0.3414404560603 SCF= 3 Eeigen=-305.4403057590837 (Hartree) NormRD= 0.3359199161903 SCF= 4 Eeigen=-305.1901508303474 (Hartree) NormRD= 0.0833913341007 SCF= 5 Eeigen=-305.0870995416565 (Hartree) NormRD= 0.0094828015915 SCF= 6 Eeigen=-305.0622207003386 (Hartree) NormRD= 0.0007591189301 SCF= 7 Eeigen=-305.0570878593999 (Hartree) NormRD= 0.0000618333492 SCF= 8 Eeigen=-305.0559714015063 (Hartree) NormRD= 0.0000050808944 SCF= 9 Eeigen=-305.0556172689367 (Hartree) NormRD= 0.0000004195260 SCF= 10 Eeigen=-305.0555428251886 (Hartree) NormRD= 0.0000000348458 SCF= 11 Eeigen=-305.0555115930113 (Hartree) NormRD= 0.0000000029027 SCF= 12 Eeigen=-305.0555070864781 (Hartree) NormRD= 0.0000000002434 SCF= 13 Eeigen=-305.0555039468378 (Hartree) NormRD= 0.0000000000204 SCF= 14 Eeigen=-305.0555039203397 (Hartree) NormRD= 0.0000000000140 SCF= 15 Eeigen=-305.0555039194867 (Hartree) NormRD= 0.0000000000139 SCF= 16 Eeigen=-305.0555039192407 (Hartree) NormRD= 0.0000000000139 SCF= 17 Eeigen=-305.0555039189945 (Hartree) NormRD= 0.0000000000138 SCF= 18 Eeigen=-305.0555039187485 (Hartree) NormRD= 0.0000000000138 SCF= 19 Eeigen=-305.0555039185014 (Hartree) NormRD= 0.0000000000138 SCF= 20 Eeigen=-305.0555039182552 (Hartree) NormRD= 0.0000000000137 SCF= 21 Eeigen=-305.0555039180085 (Hartree) NormRD= 0.0000000000137 SCF= 22 Eeigen=-305.0555039177622 (Hartree) NormRD= 0.0000000000137 SCF= 23 Eeigen=-305.0555039175146 (Hartree) NormRD= 0.0000000000137 SCF= 24 Eeigen=-305.0555039172669 (Hartree) NormRD= 0.0000000000136 SCF= 25 Eeigen=-305.0555039170202 (Hartree) NormRD= 0.0000000000136 SCF= 26 Eeigen=-305.0555039167718 (Hartree) NormRD= 0.0000000000136 SCF= 27 Eeigen=-305.0555039165244 (Hartree) NormRD= 0.0000000000136 SCF= 28 Eeigen=-305.0555039162761 (Hartree) NormRD= 0.0000000000135 SCF= 29 Eeigen=-305.0555039160277 (Hartree) NormRD= 0.0000000000135 SCF= 30 Eeigen=-305.0555039157792 (Hartree) NormRD= 0.0000000000135 SCF= 31 Eeigen=-305.0555039155310 (Hartree) NormRD= 0.0000000000134 SCF= 32 Eeigen=-305.0555039152817 (Hartree) NormRD= 0.0000000000134 SCF= 33 Eeigen=-305.0555039150335 (Hartree) NormRD= 0.0000000000134 SCF= 34 Eeigen=-305.0555039147841 (Hartree) NormRD= 0.0000000000134 SCF= 35 Eeigen=-305.0555039145344 (Hartree) NormRD= 0.0000000000133 SCF= 36 Eeigen=-305.0555039142845 (Hartree) NormRD= 0.0000000000133 SCF= 37 Eeigen=-305.0555039140357 (Hartree) NormRD= 0.0000000000133 SCF= 38 Eeigen=-305.0555039137847 (Hartree) NormRD= 0.0000000000133 SCF= 39 Eeigen=-305.0555039135355 (Hartree) NormRD= 0.0000000000132 SCF= 40 Eeigen=-305.0555039132856 (Hartree) NormRD= 0.0000000000132 SCF= 41 Eeigen=-305.0555039130354 (Hartree) NormRD= 0.0000000000132 SCF= 42 Eeigen=-305.0555039127842 (Hartree) NormRD= 0.0000000000131 SCF= 43 Eeigen=-305.0555039125337 (Hartree) NormRD= 0.0000000000131 SCF= 44 Eeigen=-305.0555039122834 (Hartree) NormRD= 0.0000000000131 SCF= 45 Eeigen=-305.0555039120314 (Hartree) NormRD= 0.0000000000131 SCF= 46 Eeigen=-305.0555039117810 (Hartree) NormRD= 0.0000000000130 SCF= 47 Eeigen=-305.0555039115292 (Hartree) NormRD= 0.0000000000130 SCF= 48 Eeigen=-305.0555039112779 (Hartree) NormRD= 0.0000000000130 SCF= 49 Eeigen=-305.0555039110264 (Hartree) NormRD= 0.0000000000130 SCF= 50 Eeigen=-305.0555039107738 (Hartree) NormRD= 0.0000000000129 SCF= 51 Eeigen=-305.0555039105230 (Hartree) NormRD= 0.0000000000129 SCF= 52 Eeigen=-305.0555039102708 (Hartree) NormRD= 0.0000000000129 SCF= 53 Eeigen=-305.0555039100179 (Hartree) NormRD= 0.0000000000129 SCF= 54 Eeigen=-305.0555039097657 (Hartree) NormRD= 0.0000000000128 SCF= 55 Eeigen=-305.0555039095126 (Hartree) NormRD= 0.0000000000128 SCF= 56 Eeigen=-305.0555039092607 (Hartree) NormRD= 0.0000000000128 SCF= 57 Eeigen=-305.0555039090073 (Hartree) NormRD= 0.0000000000128 SCF= 58 Eeigen=-305.0555039087546 (Hartree) NormRD= 0.0000000000127 SCF= 59 Eeigen=-305.0555039085015 (Hartree) NormRD= 0.0000000000127 SCF= 60 Eeigen=-305.0555039082476 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -114.2609926578710 -114.2609926578710 n= 2 l= 0 -10.8691413729109 -10.8691413729109 n= 2 l= 1 -8.4128632097900 -8.4946991494870 n= 3 l= 0 -0.8904901070546 -0.8904901070546 n= 3 l= 1 -0.3786382924215 -0.3852178924930 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -305.0555039082476 Ekin = 530.7933226183569 EHart = 232.2861405952675 Exc = -29.3696749571447 Eec = -1261.5857278507385 Etot = Ekin + EHart + Exc + Eec Etot = -527.8759395942589 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.7151876844 0.7151876844 L=0, dif of log deris for semi local = 0.8668056988 0.8668056988 L=1, dif of log deris for all electrons = 0.0023344843 0.0021548053 L=1, dif of log deris for semi local = 0.0054823099 0.0300183419 L=2, dif of log deris for all electrons = 0.0044910801 0.0080817315 L=2, dif of log deris for semi local = 0.0021524960 0.0022999531 *********************************************************** ** Core electron densities for PCC ** ***********************************************************