***************************************************** ***************************************************** 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 2 # # Hg_opt8.dat, Hg8a_1.pao # # # Hgfcc_opt8.dat, Hg8b_2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Hg8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Hg8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 80 max.occupied.N 6 total.electron 80.0 valence.electron 18.0 # # 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 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 0.800 # 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 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.20 # default=smallest_cutoff_vps local.origin.ratio 2.22 # 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 0.2 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # 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 4000 # 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=-15801.5574337840408 (Hartree) NormRD=249201.7608634695644 SCF= 2 Eeigen=-13487.0353942615420 (Hartree) NormRD=257439.0849590064608 SCF= 3 Eeigen=-13144.5330581948383 (Hartree) NormRD=239392.3683802768064 SCF= 4 Eeigen=-13145.2619620610531 (Hartree) NormRD=232338.9663589337724 SCF= 5 Eeigen=-13640.1716078885547 (Hartree) NormRD=55643.9140417580129 SCF= 6 Eeigen=-12122.2474167691162 (Hartree) NormRD=5858.1712049436474 SCF= 7 Eeigen=-12030.8771324950940 (Hartree) NormRD=571.7182585795310 SCF= 8 Eeigen=-12273.5020443242174 (Hartree) NormRD= 31.5769623885883 SCF= 9 Eeigen=-11972.0139177004294 (Hartree) NormRD= 13.0806263546323 SCF= 10 Eeigen=-12332.1067710389070 (Hartree) NormRD= 16.7305442796392 SCF= 11 Eeigen=-12155.4046789624535 (Hartree) NormRD= 0.4159014737741 SCF= 12 Eeigen=-12114.1517672873943 (Hartree) NormRD= 0.0355037289751 SCF= 13 Eeigen=-12108.5800546852115 (Hartree) NormRD= 0.0114999381909 SCF= 14 Eeigen=-12108.3200061671778 (Hartree) NormRD= 0.0016639373796 SCF= 15 Eeigen=-12107.7496917737481 (Hartree) NormRD= 0.0000841596476 SCF= 16 Eeigen=-12107.7581442274241 (Hartree) NormRD= 0.0000057621615 SCF= 17 Eeigen=-12107.6815335460669 (Hartree) NormRD= 0.0000011659466 SCF= 18 Eeigen=-12107.7484352172596 (Hartree) NormRD= 0.0000007661730 SCF= 19 Eeigen=-12107.6718102877694 (Hartree) NormRD= 0.0000009056726 SCF= 20 Eeigen=-12107.7121967934345 (Hartree) NormRD= 0.0000000009483 SCF= 21 Eeigen=-12107.7125701074365 (Hartree) NormRD= 0.0000000001361 SCF= 22 Eeigen=-12107.7126205663862 (Hartree) NormRD= 0.0000000000415 SCF= 23 Eeigen=-12107.7126231048169 (Hartree) NormRD= 0.0000000000372 SCF= 24 Eeigen=-12107.7126232015780 (Hartree) NormRD= 0.0000000000370 SCF= 25 Eeigen=-12107.7126232506143 (Hartree) NormRD= 0.0000000000370 SCF= 26 Eeigen=-12107.7126232995561 (Hartree) NormRD= 0.0000000000369 SCF= 27 Eeigen=-12107.7126233484105 (Hartree) NormRD= 0.0000000000368 SCF= 28 Eeigen=-12107.7126233971885 (Hartree) NormRD= 0.0000000000367 SCF= 29 Eeigen=-12107.7126234458792 (Hartree) NormRD= 0.0000000000366 SCF= 30 Eeigen=-12107.7126234944808 (Hartree) NormRD= 0.0000000000365 SCF= 31 Eeigen=-12107.7126235430060 (Hartree) NormRD= 0.0000000000365 SCF= 32 Eeigen=-12107.7126235914602 (Hartree) NormRD= 0.0000000000364 SCF= 33 Eeigen=-12107.7126236398144 (Hartree) NormRD= 0.0000000000363 SCF= 34 Eeigen=-12107.7126236880667 (Hartree) NormRD= 0.0000000000362 SCF= 35 Eeigen=-12107.7126237362500 (Hartree) NormRD= 0.0000000000361 SCF= 36 Eeigen=-12107.7126237844004 (Hartree) NormRD= 0.0000000000361 SCF= 37 Eeigen=-12107.7126238324236 (Hartree) NormRD= 0.0000000000360 SCF= 38 Eeigen=-12107.7126238803667 (Hartree) NormRD= 0.0000000000359 SCF= 39 Eeigen=-12107.7126239282061 (Hartree) NormRD= 0.0000000000358 SCF= 40 Eeigen=-12107.7126239760000 (Hartree) NormRD= 0.0000000000357 SCF= 41 Eeigen=-12107.7126240236739 (Hartree) NormRD= 0.0000000000357 SCF= 42 Eeigen=-12107.7126240712932 (Hartree) NormRD= 0.0000000000356 SCF= 43 Eeigen=-12107.7126241188362 (Hartree) NormRD= 0.0000000000355 SCF= 44 Eeigen=-12107.7126241662827 (Hartree) NormRD= 0.0000000000354 SCF= 45 Eeigen=-12107.7126242136765 (Hartree) NormRD= 0.0000000000353 SCF= 46 Eeigen=-12107.7126242609411 (Hartree) NormRD= 0.0000000000353 SCF= 47 Eeigen=-12107.7126243081602 (Hartree) NormRD= 0.0000000000352 SCF= 48 Eeigen=-12107.7126243552557 (Hartree) NormRD= 0.0000000000351 SCF= 49 Eeigen=-12107.7126244023220 (Hartree) NormRD= 0.0000000000350 SCF= 50 Eeigen=-12107.7126244492720 (Hartree) NormRD= 0.0000000000350 SCF= 51 Eeigen=-12107.7126244961473 (Hartree) NormRD= 0.0000000000349 SCF= 52 Eeigen=-12107.7126245429790 (Hartree) NormRD= 0.0000000000348 SCF= 53 Eeigen=-12107.7126245897016 (Hartree) NormRD= 0.0000000000347 SCF= 54 Eeigen=-12107.7126246363459 (Hartree) NormRD= 0.0000000000346 SCF= 55 Eeigen=-12107.7126246829030 (Hartree) NormRD= 0.0000000000346 SCF= 56 Eeigen=-12107.7126247293727 (Hartree) NormRD= 0.0000000000345 SCF= 57 Eeigen=-12107.7126247757842 (Hartree) NormRD= 0.0000000000344 SCF= 58 Eeigen=-12107.7126248220920 (Hartree) NormRD= 0.0000000000343 SCF= 59 Eeigen=-12107.7126248683180 (Hartree) NormRD= 0.0000000000343 SCF= 60 Eeigen=-12107.7126249144876 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3050.1554495141700 n= 2 l= 0 -540.4272663999907 n= 2 l= 1 -466.4495655107059 n= 3 l= 0 -128.2498231484136 n= 3 l= 1 -106.8531079271336 n= 3 l= 2 -84.2094689134989 n= 4 l= 0 -28.1956872107178 n= 4 l= 1 -21.1719095006387 n= 4 l= 2 -12.8001052047402 n= 4 l= 3 -3.5230437048867 n= 5 l= 0 -4.3287433401594 n= 5 l= 1 -2.4398707767639 n= 5 l= 2 -0.3599535727365 n= 6 l= 0 -0.2470373089808 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12107.7126249144876 Ekin = 22284.2533561678792 EHart = 7617.3905286209838 Exc = -367.2199293084200 Eec = -49149.4322429123131 Etot = Ekin + EHart + Exc + Eec Etot = -19615.0082874318687 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.24703880770931 l mu 0 1 -0.10594930738365 l mu 0 2 0.34517755717617 l mu 0 3 1.00051676720692 l mu 0 4 1.81984494484639 l mu 0 5 2.75833942357843 l mu 0 6 3.80125496794370 l mu 0 7 4.98365865438632 l mu 0 8 6.33446938923753 l mu 0 9 7.85273363074837 l mu 0 10 9.53476188321401 l mu 0 11 11.38039837506490 l mu 0 12 13.38801256311898 l mu 0 13 15.55602127508200 l mu 0 14 17.88487438429009 l mu 1 0 -2.43990438348026 l mu 1 1 -0.37798378038208 l mu 1 2 0.01386697355999 l mu 1 3 0.51212463405761 l mu 1 4 1.22120545762131 l mu 1 5 2.12760152182555 l mu 1 6 3.21979448211806 l mu 1 7 4.48905548502304 l mu 1 8 5.92807744726790 l mu 1 9 7.53098122102843 l mu 1 10 9.29391658955297 l mu 1 11 11.21555284891716 l mu 1 12 13.29681787788657 l mu 1 13 15.53970650717392 l mu 1 14 17.94578330444247 l mu 2 0 -0.35995740307402 l mu 2 1 -0.07601423777400 l mu 2 2 0.27594472617520 l mu 2 3 0.84393038561518 l mu 2 4 1.60930374123071 l mu 2 5 2.56091381376187 l mu 2 6 3.69151761184952 l mu 2 7 4.99588004517754 l mu 2 8 6.47063258675007 l mu 2 9 8.11392806320780 l mu 2 10 9.92488753513514 l mu 2 11 11.90289332728210 l mu 2 12 14.04707715255185 l mu 2 13 16.35626502795858 l mu 2 14 18.82928930839908 l mu 3 0 0.07214493856239 l mu 3 1 0.36809202893660 l mu 3 2 0.81361692563615 l mu 3 3 1.44251910778228 l mu 3 4 2.26577154705540 l mu 3 5 3.28107835489799 l mu 3 6 4.48318231691134 l mu 3 7 5.86492368268016 l mu 3 8 7.41863899187896 l mu 3 9 9.13917128118771 l mu 3 10 11.02550808667182 l mu 3 11 13.07894133077853 l mu 3 12 15.29971547707932 l mu 3 13 17.68610262222508 l mu 3 14 20.23624255784364 l mu 4 0 0.27095181339878 l mu 4 1 0.73658274843295 l mu 4 2 1.36246396441139 l mu 4 3 2.16701697544553 l mu 4 4 3.15125946759418 l mu 4 5 4.30273085623075 l mu 4 6 5.61261325406667 l mu 4 7 7.08555599297119 l mu 4 8 8.72571265044544 l mu 4 9 10.53173694560616 l mu 4 10 12.50506851881163 l mu 4 11 14.64728147622198 l mu 4 12 16.95647936776111 l mu 4 13 19.43163784178864 l mu 4 14 22.07261310334488 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15