*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Rn13.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Rn13.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # 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 off # 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 13.0 # 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=-19592.1386420610506 (Hartree) NormRD=363157.7042644348694 SCF= 2 Eeigen=-16400.0209132722484 (Hartree) NormRD=370809.1116720457212 SCF= 3 Eeigen=-15690.4447826728374 (Hartree) NormRD=342436.5013569308794 SCF= 4 Eeigen=-15690.4774365525773 (Hartree) NormRD=333232.8811605583760 SCF= 5 Eeigen=-15998.0333566906083 (Hartree) NormRD=156866.0516302837350 SCF= 6 Eeigen=-15414.9526931566197 (Hartree) NormRD=71551.6096477046376 SCF= 7 Eeigen=-14982.2630461641238 (Hartree) NormRD=34461.9919518606257 SCF= 8 Eeigen=-14836.7711448258869 (Hartree) NormRD=16135.6828448763299 SCF= 9 Eeigen=-14755.2073088913148 (Hartree) NormRD=7656.3345505254692 SCF= 10 Eeigen=-14716.1710162275449 (Hartree) NormRD=3642.7212074334434 SCF= 11 Eeigen=-14700.1908543576392 (Hartree) NormRD=1737.6392400631726 SCF= 12 Eeigen=-14695.3130006793563 (Hartree) NormRD=830.9668294084978 SCF= 13 Eeigen=-14695.0561371591430 (Hartree) NormRD=398.3352547559696 SCF= 14 Eeigen=-14696.3029934945698 (Hartree) NormRD=191.3746425582183 SCF= 15 Eeigen=-14697.7333561364903 (Hartree) NormRD= 92.1301957014701 SCF= 16 Eeigen=-14698.8899200231044 (Hartree) NormRD= 44.4328355732874 SCF= 17 Eeigen=-14699.6902706664659 (Hartree) NormRD= 21.4631190756449 SCF= 18 Eeigen=-14700.1896135988063 (Hartree) NormRD= 10.3818840293598 SCF= 19 Eeigen=-14700.4740994866261 (Hartree) NormRD= 5.0277076902141 SCF= 20 Eeigen=-14700.6198967914606 (Hartree) NormRD= 2.4372468042005 SCF= 21 Eeigen=-14700.6827516453086 (Hartree) NormRD= 1.1824936475486 SCF= 22 Eeigen=-14700.6995039346366 (Hartree) NormRD= 0.5741303521078 SCF= 23 Eeigen=-14700.6928659101941 (Hartree) NormRD= 0.2789232318793 SCF= 24 Eeigen=-14700.6760505548464 (Hartree) NormRD= 0.1355745354302 SCF= 25 Eeigen=-14700.6562925435755 (Hartree) NormRD= 0.0659255006070 SCF= 26 Eeigen=-14700.6372462761028 (Hartree) NormRD= 0.0320684777951 SCF= 27 Eeigen=-14700.6205171181555 (Hartree) NormRD= 0.0156036079387 SCF= 28 Eeigen=-14700.6065978185470 (Hartree) NormRD= 0.0075939822320 SCF= 29 Eeigen=-14700.5954191228193 (Hartree) NormRD= 0.0036965067044 SCF= 30 Eeigen=-14700.5866618891378 (Hartree) NormRD= 0.0017995886212 SCF= 31 Eeigen=-14700.5799265106689 (Hartree) NormRD= 0.0008761931350 SCF= 32 Eeigen=-14700.5748187568588 (Hartree) NormRD= 0.0004266370595 SCF= 33 Eeigen=-14700.5709885563210 (Hartree) NormRD= 0.0002077489542 SCF= 34 Eeigen=-14700.5681444201145 (Hartree) NormRD= 0.0001011653050 SCF= 35 Eeigen=-14700.5660462813103 (Hartree) NormRD= 0.0000492639320 SCF= 36 Eeigen=-14700.5645074060521 (Hartree) NormRD= 0.0000239896951 SCF= 37 Eeigen=-14700.5633831764062 (Hartree) NormRD= 0.0000116819035 SCF= 38 Eeigen=-14700.5625680025842 (Hartree) NormRD= 0.0000056884188 SCF= 39 Eeigen=-14700.5619790079490 (Hartree) NormRD= 0.0000027698434 SCF= 40 Eeigen=-14700.5615549175982 (Hartree) NormRD= 0.0000013486578 SCF= 41 Eeigen=-14700.5612503587272 (Hartree) NormRD= 0.0000006566424 SCF= 42 Eeigen=-14700.5610322010016 (Hartree) NormRD= 0.0000003196944 SCF= 43 Eeigen=-14700.5608764106400 (Hartree) NormRD= 0.0000001556391 SCF= 44 Eeigen=-14700.5607651151986 (Hartree) NormRD= 0.0000000757668 SCF= 45 Eeigen=-14700.5606859441432 (Hartree) NormRD= 0.0000000368821 SCF= 46 Eeigen=-14700.5606297038557 (Hartree) NormRD= 0.0000000179526 SCF= 47 Eeigen=-14700.5605898096564 (Hartree) NormRD= 0.0000000087381 SCF= 48 Eeigen=-14700.5605615490258 (Hartree) NormRD= 0.0000000042528 SCF= 49 Eeigen=-14700.5605415548343 (Hartree) NormRD= 0.0000000020698 SCF= 50 Eeigen=-14700.5605274260033 (Hartree) NormRD= 0.0000000010072 SCF= 51 Eeigen=-14700.5605174527318 (Hartree) NormRD= 0.0000000004901 SCF= 52 Eeigen=-14700.5605104197330 (Hartree) NormRD= 0.0000000002385 SCF= 53 Eeigen=-14700.5605079910511 (Hartree) NormRD= 0.0000000001730 SCF= 54 Eeigen=-14700.5605074958603 (Hartree) NormRD= 0.0000000001610 SCF= 55 Eeigen=-14700.5605074131417 (Hartree) NormRD= 0.0000000001590 SCF= 56 Eeigen=-14700.5605073996467 (Hartree) NormRD= 0.0000000001587 SCF= 57 Eeigen=-14700.5605073861007 (Hartree) NormRD= 0.0000000001584 SCF= 58 Eeigen=-14700.5605073726092 (Hartree) NormRD= 0.0000000001581 SCF= 59 Eeigen=-14700.5605073590723 (Hartree) NormRD= 0.0000000001578 SCF= 60 Eeigen=-14700.5605073456136 (Hartree) NormRD= 0.0000000001574 SCF= 61 Eeigen=-14700.5605073321094 (Hartree) NormRD= 0.0000000001571 SCF= 62 Eeigen=-14700.5605073186016 (Hartree) NormRD= 0.0000000001568 SCF= 63 Eeigen=-14700.5605073051865 (Hartree) NormRD= 0.0000000001565 SCF= 64 Eeigen=-14700.5605072917260 (Hartree) NormRD= 0.0000000001562 SCF= 65 Eeigen=-14700.5605072783273 (Hartree) NormRD= 0.0000000001559 SCF= 66 Eeigen=-14700.5605072648996 (Hartree) NormRD= 0.0000000001556 SCF= 67 Eeigen=-14700.5605072515118 (Hartree) NormRD= 0.0000000001552 SCF= 68 Eeigen=-14700.5605072380768 (Hartree) NormRD= 0.0000000001549 SCF= 69 Eeigen=-14700.5605072247199 (Hartree) NormRD= 0.0000000001546 SCF= 70 Eeigen=-14700.5605072113631 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3615.5422285419627 n= 2 l= 0 -658.1196064181984 n= 2 l= 1 -558.6403944355239 n= 3 l= 0 -161.4179067993889 n= 3 l= 1 -133.2643999066042 n= 3 l= 2 -106.1130079441065 n= 4 l= 0 -38.4845156524397 n= 4 l= 1 -29.2554340518230 n= 4 l= 2 -19.0633487885174 n= 4 l= 3 -7.9621064485715 n= 5 l= 0 -7.3885554174967 n= 5 l= 1 -4.6925893761968 n= 5 l= 2 -1.7000844374467 n= 6 l= 0 -0.8012993119247 n= 6 l= 1 -0.2835790544910 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -14700.5605072113631 Ekin = 27394.7885995660108 EHart = 8968.3283695769223 Exc = -415.3209667902688 Eec = -59492.3219816378914 Etot = Ekin + EHart + Exc + Eec Etot = -23544.5259792852266 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.80130506521808 l mu 0 1 -0.17461433993635 l mu 0 2 -0.00679415226765 l mu 0 3 0.17985266299223 l mu 0 4 0.45027406277348 l mu 0 5 0.79600741963361 l mu 0 6 1.21194062535807 l mu 0 7 1.69453457414634 l mu 0 8 2.24041875326542 l mu 0 9 2.84581546168122 l mu 0 10 3.50653330685099 l mu 0 11 4.21849110904794 l mu 0 12 4.97901400707292 l mu 0 13 5.78845397533278 l mu 0 14 6.65045721010194 l mu 1 0 -0.28358003713583 l mu 1 1 -0.08520892569427 l mu 1 2 0.05732076081566 l mu 1 3 0.26854305295732 l mu 1 4 0.55714066466086 l mu 1 5 0.91791650819823 l mu 1 6 1.34621411917605 l mu 1 7 1.83800859447590 l mu 1 8 2.38987483215258 l mu 1 9 2.99909331861358 l mu 1 10 3.66426854073385 l mu 1 11 4.38578125455452 l mu 1 12 5.16531502766862 l mu 1 13 6.00460033959331 l mu 1 14 6.90441869659080 l mu 2 0 -0.10896855080724 l mu 2 1 0.02002533015096 l mu 2 2 0.18651224888695 l mu 2 3 0.43308177258349 l mu 2 4 0.75146327712064 l mu 2 5 1.13717058916647 l mu 2 6 1.58630258903937 l mu 2 7 2.09445793274641 l mu 2 8 2.65856076898761 l mu 2 9 3.27892305653008 l mu 2 10 3.95886620744993 l mu 2 11 4.70161033379581 l mu 2 12 5.50781625883109 l mu 2 13 6.37592822133492 l mu 2 14 7.30400730906782 l mu 3 0 0.00638578323291 l mu 3 1 0.06596428547126 l mu 3 2 0.20124358945587 l mu 3 3 0.41396969373207 l mu 3 4 0.69209706028807 l mu 3 5 1.03692057632555 l mu 3 6 1.44898418484467 l mu 3 7 1.92750289063007 l mu 3 8 2.47215794358260 l mu 3 9 3.08269245543314 l mu 3 10 3.75860326479585 l mu 3 11 4.49918085663631 l mu 3 12 5.30360548291555 l mu 3 13 6.17103577910576 l mu 3 14 7.10070518800777 l mu 4 0 0.10135872103684 l mu 4 1 0.26897558059927 l mu 4 2 0.49918183498417 l mu 4 3 0.78455521813324 l mu 4 4 1.12877686720621 l mu 4 5 1.53646930853900 l mu 4 6 2.00924194699837 l mu 4 7 2.54813886203642 l mu 4 8 3.15360064201003 l mu 4 9 3.82525109343675 l mu 4 10 4.56217046294059 l mu 4 11 5.36313232838845 l mu 4 12 6.22673590160656 l mu 4 13 7.15155338479128 l mu 4 14 8.13636959307392 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15