*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name As_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile As_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 33 max.occupied.N 4 total.electron 33.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # 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 5 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 3.40 # 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 70 # 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 0.5 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 3000 # 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=-1675.0230963117015 (Hartree) NormRD=4270.0484176722121 SCF= 2 Eeigen=-1608.3032604934324 (Hartree) NormRD=4663.2581922490144 SCF= 3 Eeigen=-1608.4249561060358 (Hartree) NormRD=4654.0098722147632 SCF= 4 Eeigen=-1600.8070468021283 (Hartree) NormRD=1055.9320956625645 SCF= 5 Eeigen=-1447.4958827815269 (Hartree) NormRD=213.9664696033572 SCF= 6 Eeigen=-1378.4819096136428 (Hartree) NormRD= 71.1719257968913 SCF= 7 Eeigen=-1321.5303836252333 (Hartree) NormRD= 15.1044552084259 SCF= 8 Eeigen=-1320.6378648942016 (Hartree) NormRD= 3.9056442836209 SCF= 9 Eeigen=-1318.4113802189597 (Hartree) NormRD= 0.9191902129068 SCF= 10 Eeigen=-1318.1652719776205 (Hartree) NormRD= 0.2285658634626 SCF= 11 Eeigen=-1317.8840464688033 (Hartree) NormRD= 0.0554506280368 SCF= 12 Eeigen=-1317.7970952707474 (Hartree) NormRD= 0.0135501792123 SCF= 13 Eeigen=-1317.7452605945798 (Hartree) NormRD= 0.0033114671629 SCF= 14 Eeigen=-1317.7220724962438 (Hartree) NormRD= 0.0008113998673 SCF= 15 Eeigen=-1317.7102561096519 (Hartree) NormRD= 0.0001990527665 SCF= 16 Eeigen=-1317.7045340840768 (Hartree) NormRD= 0.0000489034783 SCF= 17 Eeigen=-1317.7016947322868 (Hartree) NormRD= 0.0000120276047 SCF= 18 Eeigen=-1317.7002987595761 (Hartree) NormRD= 0.0000029611176 SCF= 19 Eeigen=-1317.6996095943796 (Hartree) NormRD= 0.0000007296216 SCF= 20 Eeigen=-1317.6992701146637 (Hartree) NormRD= 0.0000001799149 SCF= 21 Eeigen=-1317.6991028860157 (Hartree) NormRD= 0.0000000443942 SCF= 22 Eeigen=-1317.6990206054948 (Hartree) NormRD= 0.0000000109610 SCF= 23 Eeigen=-1317.6989801924526 (Hartree) NormRD= 0.0000000027079 SCF= 24 Eeigen=-1317.6989603548511 (Hartree) NormRD= 0.0000000006693 SCF= 25 Eeigen=-1317.6989506395464 (Hartree) NormRD= 0.0000000001655 SCF= 26 Eeigen=-1317.6989474594236 (Hartree) NormRD= 0.0000000000729 SCF= 27 Eeigen=-1317.6989471134123 (Hartree) NormRD= 0.0000000000650 SCF= 28 Eeigen=-1317.6989470896260 (Hartree) NormRD= 0.0000000000645 SCF= 29 Eeigen=-1317.6989470837582 (Hartree) NormRD= 0.0000000000643 SCF= 30 Eeigen=-1317.6989470779033 (Hartree) NormRD= 0.0000000000642 SCF= 31 Eeigen=-1317.6989470720400 (Hartree) NormRD= 0.0000000000641 SCF= 32 Eeigen=-1317.6989470661917 (Hartree) NormRD= 0.0000000000640 SCF= 33 Eeigen=-1317.6989470603492 (Hartree) NormRD= 0.0000000000638 SCF= 34 Eeigen=-1317.6989470545150 (Hartree) NormRD= 0.0000000000637 SCF= 35 Eeigen=-1317.6989470486842 (Hartree) NormRD= 0.0000000000636 SCF= 36 Eeigen=-1317.6989470428493 (Hartree) NormRD= 0.0000000000634 SCF= 37 Eeigen=-1317.6989470370215 (Hartree) NormRD= 0.0000000000633 SCF= 38 Eeigen=-1317.6989470312105 (Hartree) NormRD= 0.0000000000632 SCF= 39 Eeigen=-1317.6989470254030 (Hartree) NormRD= 0.0000000000631 SCF= 40 Eeigen=-1317.6989470196006 (Hartree) NormRD= 0.0000000000629 SCF= 41 Eeigen=-1317.6989470138051 (Hartree) NormRD= 0.0000000000628 SCF= 42 Eeigen=-1317.6989470080191 (Hartree) NormRD= 0.0000000000627 SCF= 43 Eeigen=-1317.6989470022315 (Hartree) NormRD= 0.0000000000626 SCF= 44 Eeigen=-1317.6989469964562 (Hartree) NormRD= 0.0000000000624 SCF= 45 Eeigen=-1317.6989469906823 (Hartree) NormRD= 0.0000000000623 SCF= 46 Eeigen=-1317.6989469849161 (Hartree) NormRD= 0.0000000000622 SCF= 47 Eeigen=-1317.6989469791583 (Hartree) NormRD= 0.0000000000621 SCF= 48 Eeigen=-1317.6989469734051 (Hartree) NormRD= 0.0000000000619 SCF= 49 Eeigen=-1317.6989469676510 (Hartree) NormRD= 0.0000000000618 SCF= 50 Eeigen=-1317.6989469619089 (Hartree) NormRD= 0.0000000000617 SCF= 51 Eeigen=-1317.6989469561709 (Hartree) NormRD= 0.0000000000616 SCF= 52 Eeigen=-1317.6989469504388 (Hartree) NormRD= 0.0000000000614 SCF= 53 Eeigen=-1317.6989469447160 (Hartree) NormRD= 0.0000000000613 SCF= 54 Eeigen=-1317.6989469389973 (Hartree) NormRD= 0.0000000000612 SCF= 55 Eeigen=-1317.6989469332848 (Hartree) NormRD= 0.0000000000611 SCF= 56 Eeigen=-1317.6989469275761 (Hartree) NormRD= 0.0000000000609 SCF= 57 Eeigen=-1317.6989469218768 (Hartree) NormRD= 0.0000000000608 SCF= 58 Eeigen=-1317.6989469161801 (Hartree) NormRD= 0.0000000000607 SCF= 59 Eeigen=-1317.6989469104874 (Hartree) NormRD= 0.0000000000606 SCF= 60 Eeigen=-1317.6989469048015 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -430.1003206719097 -430.1003206719097 n= 2 l= 0 -54.5373544060487 -54.5373544060487 n= 2 l= 1 -47.3878917921558 -48.7293248702364 n= 3 l= 0 -6.9766533381572 -6.9766533381572 n= 3 l= 1 -4.8405023017634 -5.0247071196343 n= 3 l= 2 -1.4753746261395 -1.5020467034472 n= 4 l= 0 -0.5306174103681 -0.5306174103681 n= 4 l= 1 -0.1865643206445 -0.1965492477096 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1317.6989469048015 Ekin = 2314.5699055131531 EHart = 969.3041074751546 Exc = -83.9495433373332 Eec = -5462.0196450282601 Etot = Ekin + EHart + Exc + Eec Etot = -2262.0951753772856 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 96.0905295133 96.0905295133 L=0, dif of log deris for semi local = 9.9757305817 9.9757305817 L=1, dif of log deris for all electrons = 0.0731884585 13.5127312424 L=1, dif of log deris for semi local = 0.6866503325 2023.3627576185 L=2, dif of log deris for all electrons = 241.0961833880 97.0832268357 L=2, dif of log deris for semi local = 16411.8111246246 4137.5370961520 *********************************************************** ** Core electron densities for PCC ** ***********************************************************