***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 1 # # Sb_opt.dat, Sb7.0opt1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sb7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sb7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 51 max.occupied.N 5 total.electron 51.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # 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 500 # 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 0.700 # 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 7 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 2.20 # 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 80 # 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 8.0 # 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 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=-4412.7772614174955 (Hartree) NormRD=30505.1641708875541 SCF= 2 Eeigen=-4414.9860735292532 (Hartree) NormRD=30478.9119260797270 SCF= 3 Eeigen=-4585.7214200839371 (Hartree) NormRD=2375.5418219671765 SCF= 4 Eeigen=-3873.9886016370810 (Hartree) NormRD=549.6075109355323 SCF= 5 Eeigen=-3895.3331815575430 (Hartree) NormRD=236.2940280712615 SCF= 6 Eeigen=-3964.5037638376989 (Hartree) NormRD= 27.6205130024898 SCF= 7 Eeigen=-3932.5467465584397 (Hartree) NormRD= 1.6349776889631 SCF= 8 Eeigen=-3947.2178453388742 (Hartree) NormRD= 0.2377866155623 SCF= 9 Eeigen=-3940.3300676998347 (Hartree) NormRD= 0.0110562903298 SCF= 10 Eeigen=-3943.8867555471279 (Hartree) NormRD= 0.0037436815828 SCF= 11 Eeigen=-3942.1257533686789 (Hartree) NormRD= 0.0003072602330 SCF= 12 Eeigen=-3943.0144864832287 (Hartree) NormRD= 0.0001279371708 SCF= 13 Eeigen=-3942.5675485394027 (Hartree) NormRD= 0.0000212659768 SCF= 14 Eeigen=-3942.7919279150215 (Hartree) NormRD= 0.0000066844942 SCF= 15 Eeigen=-3942.6789100806800 (Hartree) NormRD= 0.0000014676128 SCF= 16 Eeigen=-3942.7356594482671 (Hartree) NormRD= 0.0000004015234 SCF= 17 Eeigen=-3942.7070936976920 (Hartree) NormRD= 0.0000000967529 SCF= 18 Eeigen=-3942.7214470262215 (Hartree) NormRD= 0.0000000251543 SCF= 19 Eeigen=-3942.7142260173091 (Hartree) NormRD= 0.0000000062553 SCF= 20 Eeigen=-3942.7178559725780 (Hartree) NormRD= 0.0000000015972 SCF= 21 Eeigen=-3942.7160303134069 (Hartree) NormRD= 0.0000000004015 SCF= 22 Eeigen=-3942.7169481942856 (Hartree) NormRD= 0.0000000001019 SCF= 23 Eeigen=-3942.7167628625220 (Hartree) NormRD= 0.0000000000160 SCF= 24 Eeigen=-3942.7167553747609 (Hartree) NormRD= 0.0000000000141 SCF= 25 Eeigen=-3942.7167551293505 (Hartree) NormRD= 0.0000000000141 SCF= 26 Eeigen=-3942.7167548844668 (Hartree) NormRD= 0.0000000000140 SCF= 27 Eeigen=-3942.7167546400888 (Hartree) NormRD= 0.0000000000139 SCF= 28 Eeigen=-3942.7167543962332 (Hartree) NormRD= 0.0000000000139 SCF= 29 Eeigen=-3942.7167541529116 (Hartree) NormRD= 0.0000000000138 SCF= 30 Eeigen=-3942.7167539101174 (Hartree) NormRD= 0.0000000000138 SCF= 31 Eeigen=-3942.7167536678367 (Hartree) NormRD= 0.0000000000137 SCF= 32 Eeigen=-3942.7167534260616 (Hartree) NormRD= 0.0000000000136 SCF= 33 Eeigen=-3942.7167531848240 (Hartree) NormRD= 0.0000000000136 SCF= 34 Eeigen=-3942.7167529441117 (Hartree) NormRD= 0.0000000000135 SCF= 35 Eeigen=-3942.7167527039014 (Hartree) NormRD= 0.0000000000135 SCF= 36 Eeigen=-3942.7167524642127 (Hartree) NormRD= 0.0000000000134 SCF= 37 Eeigen=-3942.7167522250270 (Hartree) NormRD= 0.0000000000134 SCF= 38 Eeigen=-3942.7167519863665 (Hartree) NormRD= 0.0000000000133 SCF= 39 Eeigen=-3942.7167517482158 (Hartree) NormRD= 0.0000000000132 SCF= 40 Eeigen=-3942.7167515105757 (Hartree) NormRD= 0.0000000000132 SCF= 41 Eeigen=-3942.7167512734400 (Hartree) NormRD= 0.0000000000131 SCF= 42 Eeigen=-3942.7167510368258 (Hartree) NormRD= 0.0000000000131 SCF= 43 Eeigen=-3942.7167508007137 (Hartree) NormRD= 0.0000000000130 SCF= 44 Eeigen=-3942.7167505651014 (Hartree) NormRD= 0.0000000000130 SCF= 45 Eeigen=-3942.7167503300084 (Hartree) NormRD= 0.0000000000129 SCF= 46 Eeigen=-3942.7167500954101 (Hartree) NormRD= 0.0000000000129 SCF= 47 Eeigen=-3942.7167498613167 (Hartree) NormRD= 0.0000000000128 SCF= 48 Eeigen=-3942.7167496277225 (Hartree) NormRD= 0.0000000000127 SCF= 49 Eeigen=-3942.7167493946395 (Hartree) NormRD= 0.0000000000127 SCF= 50 Eeigen=-3942.7167491620553 (Hartree) NormRD= 0.0000000000126 SCF= 51 Eeigen=-3942.7167489299345 (Hartree) NormRD= 0.0000000000126 SCF= 52 Eeigen=-3942.7167486983476 (Hartree) NormRD= 0.0000000000125 SCF= 53 Eeigen=-3942.7167484672564 (Hartree) NormRD= 0.0000000000125 SCF= 54 Eeigen=-3942.7167482366576 (Hartree) NormRD= 0.0000000000124 SCF= 55 Eeigen=-3942.7167480065536 (Hartree) NormRD= 0.0000000000124 SCF= 56 Eeigen=-3942.7167477769426 (Hartree) NormRD= 0.0000000000123 SCF= 57 Eeigen=-3942.7167475478304 (Hartree) NormRD= 0.0000000000123 SCF= 58 Eeigen=-3942.7167473191948 (Hartree) NormRD= 0.0000000000122 SCF= 59 Eeigen=-3942.7167470910663 (Hartree) NormRD= 0.0000000000122 SCF= 60 Eeigen=-3942.7167468634316 (Hartree) NormRD= 0.0000000000121 SCF= 61 Eeigen=-3942.7167466362675 (Hartree) NormRD= 0.0000000000120 SCF= 62 Eeigen=-3942.7167464096060 (Hartree) NormRD= 0.0000000000120 SCF= 63 Eeigen=-3942.7167461834165 (Hartree) NormRD= 0.0000000000119 SCF= 64 Eeigen=-3942.7167459577208 (Hartree) NormRD= 0.0000000000119 SCF= 65 Eeigen=-3942.7167457325213 (Hartree) NormRD= 0.0000000000118 SCF= 66 Eeigen=-3942.7167455077915 (Hartree) NormRD= 0.0000000000118 SCF= 67 Eeigen=-3942.7167452835588 (Hartree) NormRD= 0.0000000000117 SCF= 68 Eeigen=-3942.7167450597931 (Hartree) NormRD= 0.0000000000117 SCF= 69 Eeigen=-3942.7167448365117 (Hartree) NormRD= 0.0000000000116 SCF= 70 Eeigen=-3942.7167446137059 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1112.4268275399008 n= 2 l= 0 -169.2538340887785 n= 2 l= 1 -152.0003987776274 n= 3 l= 0 -33.1645526125269 n= 3 l= 1 -27.5333738562702 n= 3 l= 2 -18.9214390875212 n= 4 l= 0 -5.4391120200978 n= 4 l= 1 -3.7143198384904 n= 4 l= 2 -1.2070765986579 n= 5 l= 0 -0.4518646515590 n= 5 l= 1 -0.1568836972869 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3942.7167446137059 Ekin = 6804.5145762562834 EHart = 2588.4194187383987 Exc = -170.0665553838164 Eec = -15703.1293443490249 Etot = Ekin + EHart + Exc + Eec Etot = -6480.2619047381595 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.45186727749306 l mu 0 1 0.13558302102088 l mu 0 2 0.74070268562824 l mu 0 3 1.61514876831696 l mu 0 4 2.69179769783296 l mu 0 5 3.91255010312833 l mu 0 6 5.27057636020294 l mu 0 7 6.82459829152101 l mu 0 8 8.60406926868590 l mu 0 9 10.60114133957866 l mu 0 10 12.81234406454985 l mu 0 11 15.23812750621389 l mu 0 12 17.87582638010866 l mu 0 13 20.72410510010847 l mu 0 14 23.78420445893124 l mu 1 0 -0.15688528241205 l mu 1 1 0.28046184132555 l mu 1 2 0.92897637422149 l mu 1 3 1.81649087444243 l mu 1 4 2.88779855149106 l mu 1 5 4.13640505946007 l mu 1 6 5.60135620507953 l mu 1 7 7.29529259544203 l mu 1 8 9.19991623990594 l mu 1 9 11.30871728214818 l mu 1 10 13.63004786776504 l mu 1 11 16.16579027883854 l mu 1 12 18.91127626386330 l mu 1 13 21.86656584885128 l mu 1 14 25.03426067126218 l mu 2 0 -1.20708531753691 l mu 2 1 0.15039025633084 l mu 2 2 0.59174444379177 l mu 2 3 1.32132075714698 l mu 2 4 2.30749312353474 l mu 2 5 3.53791112032247 l mu 2 6 5.00577436285179 l mu 2 7 6.70556328385994 l mu 2 8 8.63187642911939 l mu 2 9 10.78005724358616 l mu 2 10 13.14713219126903 l mu 2 11 15.73207187316531 l mu 2 12 18.53507077031545 l mu 2 13 21.55636610911023 l mu 2 14 24.79540194976411 l mu 3 0 0.34800072090417 l mu 3 1 0.76195277728152 l mu 3 2 1.28308443964596 l mu 3 3 2.00485858976437 l mu 3 4 2.98686969264070 l mu 3 5 4.21942754781857 l mu 3 6 5.69387929695645 l mu 3 7 7.40803553334646 l mu 3 8 9.36035436594557 l mu 3 9 11.54774114325669 l mu 3 10 13.96575595052335 l mu 3 11 16.60941976032132 l mu 3 12 19.47400996949022 l mu 3 13 22.55590076514071 l mu 3 14 25.85330253347458 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15