*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Se_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Se_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 34 max.occupied.N 4 total.electron 34.0 valence.electron 6.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # 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 0.500 # 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 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=largest_cutoff_vps local.origin.ratio 2.80 # 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 20 # 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 0.12 # 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 7.0 # 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 20.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.70 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-1802.8529628793688 (Hartree) NormRD=4798.0149547452320 SCF= 2 Eeigen=-1719.8211286851883 (Hartree) NormRD=5277.6011480237012 SCF= 3 Eeigen=-1719.8838219081549 (Hartree) NormRD=5266.6637426043908 SCF= 4 Eeigen=-1697.8258594125557 (Hartree) NormRD=1254.1298114881481 SCF= 5 Eeigen=-1431.2421875884552 (Hartree) NormRD=286.9376897631917 SCF= 6 Eeigen=-1433.5533434161825 (Hartree) NormRD= 68.0842902928229 SCF= 7 Eeigen=-1422.0303844566597 (Hartree) NormRD= 16.1132180639907 SCF= 8 Eeigen=-1419.9095631448552 (Hartree) NormRD= 3.8643436481882 SCF= 9 Eeigen=-1418.8830905251716 (Hartree) NormRD= 0.9328134505726 SCF= 10 Eeigen=-1418.4731753976887 (Hartree) NormRD= 0.2263610769266 SCF= 11 Eeigen=-1418.2599222533736 (Hartree) NormRD= 0.0551168678447 SCF= 12 Eeigen=-1418.1497164314214 (Hartree) NormRD= 0.0134563863949 SCF= 13 Eeigen=-1418.0919770971202 (Hartree) NormRD= 0.0032914501969 SCF= 14 Eeigen=-1418.0621374166735 (Hartree) NormRD= 0.0008061504591 SCF= 15 Eeigen=-1418.0468609738473 (Hartree) NormRD= 0.0001976132547 SCF= 16 Eeigen=-1418.0391163234765 (Hartree) NormRD= 0.0000484665888 SCF= 17 Eeigen=-1418.0352206180612 (Hartree) NormRD= 0.0000118902026 SCF= 18 Eeigen=-1418.0332741682644 (Hartree) NormRD= 0.0000029173064 SCF= 19 Eeigen=-1418.0323072002370 (Hartree) NormRD= 0.0000007157639 SCF= 20 Eeigen=-1418.0318292598149 (Hartree) NormRD= 0.0000001755978 SCF= 21 Eeigen=-1418.0315941064800 (Hartree) NormRD= 0.0000000430735 SCF= 22 Eeigen=-1418.0314788822525 (Hartree) NormRD= 0.0000000105641 SCF= 23 Eeigen=-1418.0314226995636 (Hartree) NormRD= 0.0000000025905 SCF= 24 Eeigen=-1418.0313953927971 (Hartree) NormRD= 0.0000000006351 SCF= 25 Eeigen=-1418.0313821709435 (Hartree) NormRD= 0.0000000001557 SCF= 26 Eeigen=-1418.0313781253860 (Hartree) NormRD= 0.0000000000718 SCF= 27 Eeigen=-1418.0313777035476 (Hartree) NormRD= 0.0000000000649 SCF= 28 Eeigen=-1418.0313776748037 (Hartree) NormRD= 0.0000000000644 SCF= 29 Eeigen=-1418.0313776667431 (Hartree) NormRD= 0.0000000000643 SCF= 30 Eeigen=-1418.0313776586895 (Hartree) NormRD= 0.0000000000641 SCF= 31 Eeigen=-1418.0313776506432 (Hartree) NormRD= 0.0000000000640 SCF= 32 Eeigen=-1418.0313776426055 (Hartree) NormRD= 0.0000000000639 SCF= 33 Eeigen=-1418.0313776345756 (Hartree) NormRD= 0.0000000000637 SCF= 34 Eeigen=-1418.0313776265566 (Hartree) NormRD= 0.0000000000636 SCF= 35 Eeigen=-1418.0313776185458 (Hartree) NormRD= 0.0000000000635 SCF= 36 Eeigen=-1418.0313776105397 (Hartree) NormRD= 0.0000000000634 SCF= 37 Eeigen=-1418.0313776025462 (Hartree) NormRD= 0.0000000000632 SCF= 38 Eeigen=-1418.0313775945565 (Hartree) NormRD= 0.0000000000631 SCF= 39 Eeigen=-1418.0313775865782 (Hartree) NormRD= 0.0000000000630 SCF= 40 Eeigen=-1418.0313775786074 (Hartree) NormRD= 0.0000000000628 SCF= 41 Eeigen=-1418.0313775706475 (Hartree) NormRD= 0.0000000000627 SCF= 42 Eeigen=-1418.0313775626923 (Hartree) NormRD= 0.0000000000626 SCF= 43 Eeigen=-1418.0313775547459 (Hartree) NormRD= 0.0000000000625 SCF= 44 Eeigen=-1418.0313775468080 (Hartree) NormRD= 0.0000000000623 SCF= 45 Eeigen=-1418.0313775388802 (Hartree) NormRD= 0.0000000000622 SCF= 46 Eeigen=-1418.0313775309623 (Hartree) NormRD= 0.0000000000621 SCF= 47 Eeigen=-1418.0313775230495 (Hartree) NormRD= 0.0000000000620 SCF= 48 Eeigen=-1418.0313775151449 (Hartree) NormRD= 0.0000000000618 SCF= 49 Eeigen=-1418.0313775072464 (Hartree) NormRD= 0.0000000000617 SCF= 50 Eeigen=-1418.0313774993608 (Hartree) NormRD= 0.0000000000616 SCF= 51 Eeigen=-1418.0313774914805 (Hartree) NormRD= 0.0000000000615 SCF= 52 Eeigen=-1418.0313774836093 (Hartree) NormRD= 0.0000000000613 SCF= 53 Eeigen=-1418.0313774757476 (Hartree) NormRD= 0.0000000000612 SCF= 54 Eeigen=-1418.0313774678905 (Hartree) NormRD= 0.0000000000611 SCF= 55 Eeigen=-1418.0313774600459 (Hartree) NormRD= 0.0000000000610 SCF= 56 Eeigen=-1418.0313774522072 (Hartree) NormRD= 0.0000000000608 SCF= 57 Eeigen=-1418.0313774443750 (Hartree) NormRD= 0.0000000000607 SCF= 58 Eeigen=-1418.0313774365561 (Hartree) NormRD= 0.0000000000606 SCF= 59 Eeigen=-1418.0313774287411 (Hartree) NormRD= 0.0000000000605 SCF= 60 Eeigen=-1418.0313774209326 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -458.2332433989292 -458.2332433989292 n= 2 l= 0 -58.8716169664838 -58.8716169664838 n= 2 l= 1 -51.3365138386241 -52.8658533807210 n= 3 l= 0 -7.7968340183394 -7.7968340183394 n= 3 l= 1 -5.5270401044880 -5.7428609804365 n= 3 l= 2 -1.9385139220020 -1.9713375916627 n= 4 l= 0 -0.6397856407268 -0.6397856407268 n= 4 l= 1 -0.2385112843826 -0.2526661610386 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1418.0313774209326 Ekin = 2488.0220257740129 EHart = 1037.7826473342770 Exc = -84.7824497536918 Eec = -5869.2955864602418 Etot = Ekin + EHart + Exc + Eec Etot = -2428.2733631056435 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0772986061 0.0772986061 L=0, dif of log deris for semi local = 0.8532587939 0.8532587939 L=1, dif of log deris for all electrons = 0.0073053170 0.0088281326 L=1, dif of log deris for semi local = 0.0028501760 0.0192474234 L=2, dif of log deris for all electrons = 0.0092279860 0.0062716000 L=2, dif of log deris for semi local = 0.0073478154 0.0039066668 L=3, dif of log deris for all electrons = 9.6211079873 9.4952368103 L=3, dif of log deris for semi local = 3.1140546823 3.0008927059 *********************************************************** ** Core electron densities for PCC ** ***********************************************************