*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Rn_CA19 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Rn_CA19 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 86 max.occupied.N 6 total.electron 86.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 1000 # 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 0.300 # 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 5 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 1.80 # 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 on # ON|OFF pcc.ratio 0.3 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # default=5.0 (Bohr) height.of.wall 30000.0 # 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 3000 # 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=-19614.0588965078023 (Hartree) NormRD=364865.1392637644312 SCF= 2 Eeigen=-16429.2869699936055 (Hartree) NormRD=368587.9706270768656 SCF= 3 Eeigen=-15838.3805436576768 (Hartree) NormRD=345486.8404574735905 SCF= 4 Eeigen=-15851.0673855265923 (Hartree) NormRD=334193.7786183851422 SCF= 5 Eeigen=-16237.3595182373538 (Hartree) NormRD=159158.4178713300498 SCF= 6 Eeigen=-15823.8174547025756 (Hartree) NormRD=72983.9395095585642 SCF= 7 Eeigen=-15337.1021590885794 (Hartree) NormRD=35350.7972911245161 SCF= 8 Eeigen=-15063.1843639953640 (Hartree) NormRD=16863.2248633674608 SCF= 9 Eeigen=-14924.4030780109060 (Hartree) NormRD=8075.0115577392035 SCF= 10 Eeigen=-14861.6045979004775 (Hartree) NormRD=3873.3235755681144 SCF= 11 Eeigen=-14836.8240256542686 (Hartree) NormRD=1861.4696972525842 SCF= 12 Eeigen=-14829.0518543557100 (Hartree) NormRD=896.4153018925940 SCF= 13 Eeigen=-14827.9526441125945 (Hartree) NormRD=432.5555529700844 SCF= 14 Eeigen=-14828.9814837973954 (Hartree) NormRD=209.1236466028596 SCF= 15 Eeigen=-14830.3565655963175 (Hartree) NormRD=101.2765645375141 SCF= 16 Eeigen=-14831.4924699002459 (Hartree) NormRD= 49.1202397766505 SCF= 17 Eeigen=-14832.2781977991344 (Hartree) NormRD= 23.8538106793877 SCF= 18 Eeigen=-14832.7649501830310 (Hartree) NormRD= 11.5959850607163 SCF= 19 Eeigen=-14833.0391145229132 (Hartree) NormRD= 5.6419222812230 SCF= 20 Eeigen=-14833.1770813389066 (Hartree) NormRD= 2.7469080686500 SCF= 21 Eeigen=-14833.2343837587778 (Hartree) NormRD= 1.3381265469108 SCF= 22 Eeigen=-14833.2474383259923 (Hartree) NormRD= 0.6521299981387 SCF= 23 Eeigen=-14833.2384967745456 (Hartree) NormRD= 0.3179151257078 SCF= 24 Eeigen=-14833.2203676471308 (Hartree) NormRD= 0.1550212958500 SCF= 25 Eeigen=-14833.1999629563325 (Hartree) NormRD= 0.0756038480460 SCF= 26 Eeigen=-14833.1806963887466 (Hartree) NormRD= 0.0368759415569 SCF= 27 Eeigen=-14833.1640011397994 (Hartree) NormRD= 0.0179873709314 SCF= 28 Eeigen=-14833.1502551034409 (Hartree) NormRD= 0.0087740496816 SCF= 29 Eeigen=-14833.1393128100754 (Hartree) NormRD= 0.0042798245632 SCF= 30 Eeigen=-14833.1308094400774 (Hartree) NormRD= 0.0020875341476 SCF= 31 Eeigen=-14833.1243177963224 (Hartree) NormRD= 0.0010181545051 SCF= 32 Eeigen=-14833.1194298927767 (Hartree) NormRD= 0.0004965451275 SCF= 33 Eeigen=-14833.1157897462708 (Hartree) NormRD= 0.0002421380721 SCF= 34 Eeigen=-14833.1131032298908 (Hartree) NormRD= 0.0001180653106 SCF= 35 Eeigen=-14833.1111350371593 (Hartree) NormRD= 0.0000575616451 SCF= 36 Eeigen=-14833.1097023952807 (Hartree) NormRD= 0.0000280603852 SCF= 37 Eeigen=-14833.1086644583811 (Hartree) NormRD= 0.0000136773471 SCF= 38 Eeigen=-14833.1079162017959 (Hartree) NormRD= 0.0000066658748 SCF= 39 Eeigen=-14833.1073790525152 (Hartree) NormRD= 0.0000032483250 SCF= 40 Eeigen=-14833.1069949505963 (Hartree) NormRD= 0.0000015827381 SCF= 41 Eeigen=-14833.1067210538768 (Hartree) NormRD= 0.0000007710922 SCF= 42 Eeigen=-14833.1065262669945 (Hartree) NormRD= 0.0000003756230 SCF= 43 Eeigen=-14833.1063880770325 (Hartree) NormRD= 0.0000001829563 SCF= 44 Eeigen=-14833.1062902720842 (Hartree) NormRD= 0.0000000891033 SCF= 45 Eeigen=-14833.1062212062061 (Hartree) NormRD= 0.0000000433902 SCF= 46 Eeigen=-14833.1061725233212 (Hartree) NormRD= 0.0000000211273 SCF= 47 Eeigen=-14833.1061382671596 (Hartree) NormRD= 0.0000000102861 SCF= 48 Eeigen=-14833.1061142013950 (Hartree) NormRD= 0.0000000050074 SCF= 49 Eeigen=-14833.1060973205895 (Hartree) NormRD= 0.0000000024375 SCF= 50 Eeigen=-14833.1060854967491 (Hartree) NormRD= 0.0000000011864 SCF= 51 Eeigen=-14833.1060772260153 (Hartree) NormRD= 0.0000000005774 SCF= 52 Eeigen=-14833.1060714480245 (Hartree) NormRD= 0.0000000002810 SCF= 53 Eeigen=-14833.1060691201292 (Hartree) NormRD= 0.0000000001914 SCF= 54 Eeigen=-14833.1060685805023 (Hartree) NormRD= 0.0000000001731 SCF= 55 Eeigen=-14833.1060684822896 (Hartree) NormRD= 0.0000000001699 SCF= 56 Eeigen=-14833.1060684654676 (Hartree) NormRD= 0.0000000001693 SCF= 57 Eeigen=-14833.1060684550521 (Hartree) NormRD= 0.0000000001690 SCF= 58 Eeigen=-14833.1060684446220 (Hartree) NormRD= 0.0000000001686 SCF= 59 Eeigen=-14833.1060684342174 (Hartree) NormRD= 0.0000000001683 SCF= 60 Eeigen=-14833.1060684238437 (Hartree) NormRD= 0.0000000001679 SCF= 61 Eeigen=-14833.1060684134427 (Hartree) NormRD= 0.0000000001676 SCF= 62 Eeigen=-14833.1060684030635 (Hartree) NormRD= 0.0000000001673 SCF= 63 Eeigen=-14833.1060683927299 (Hartree) NormRD= 0.0000000001669 SCF= 64 Eeigen=-14833.1060683823653 (Hartree) NormRD= 0.0000000001666 SCF= 65 Eeigen=-14833.1060683720261 (Hartree) NormRD= 0.0000000001663 SCF= 66 Eeigen=-14833.1060683617070 (Hartree) NormRD= 0.0000000001659 SCF= 67 Eeigen=-14833.1060683513770 (Hartree) NormRD= 0.0000000001656 SCF= 68 Eeigen=-14833.1060683410742 (Hartree) NormRD= 0.0000000001653 SCF= 69 Eeigen=-14833.1060683307915 (Hartree) NormRD= 0.0000000001649 SCF= 70 Eeigen=-14833.1060683204560 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -3607.4063933991129 -3607.4063933991129 n= 2 l= 0 -655.3645264534744 -655.3645264534744 n= 2 l= 1 -529.7973121867273 -630.3187434616849 n= 3 l= 0 -160.5120848837370 -160.5120848837370 n= 3 l= 1 -126.5000955865163 -149.2188125933888 n= 3 l= 2 -103.4426835643283 -108.1891020783199 n= 4 l= 0 -38.1474118566519 -38.1474118566519 n= 4 l= 1 -27.4745590863233 -33.1887477190723 n= 4 l= 2 -18.3977326848750 -19.4587430838712 n= 4 l= 3 -7.6817704788464 -7.9373890765084 n= 5 l= 0 -7.2957493002749 -7.2957493002749 n= 5 l= 1 -4.2999818192872 -5.4996268152823 n= 5 l= 2 -1.5776670131991 -1.7380880379201 n= 6 l= 0 -0.7843493618556 -0.7843493618556 n= 6 l= 1 -0.2417955299080 -0.3706047385425 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -14833.1060683204560 Ekin = 28469.8846658081347 EHart = 9043.2834675618069 Exc = -415.5933114818408 Eec = -60837.6685596619791 Etot = Ekin + EHart + Exc + Eec Etot = -23740.0937377738774 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 62716.6355164713 62716.6355164713 L=0, dif of log deris for semi local = 68031.3211065875 68031.3211065875 L=1, dif of log deris for all electrons = 2.5292142981 0.5754532068 L=1, dif of log deris for semi local = 1.3620434817 0.4677285510 L=2, dif of log deris for all electrons = 17050.9212271504 76427.2947181393 L=2, dif of log deris for semi local = 347.3897689718 18470.8791125431 L=3, dif of log deris for all electrons = 16237.2631708130 1.4203733635 L=3, dif of log deris for semi local = 19230.7552568702 7.5545898223 *********************************************************** ** Core electron densities for PCC ** ***********************************************************