***************************************************** ***************************************************** 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 # # Sn_opt.dat, Sn9a_1.pao # # # Sndia_opt.dat, Sn9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sn9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sn9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 50 max.occupied.N 5 total.electron 50.0 valence.electron 14.0 # # 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 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 0.700 # 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 6 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 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 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 9.0 # 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=-4214.8893128226055 (Hartree) NormRD=27996.6585567354123 SCF= 2 Eeigen=-4217.0953244826478 (Hartree) NormRD=27973.2633611747369 SCF= 3 Eeigen=-4379.3615888532440 (Hartree) NormRD=2269.8069882513350 SCF= 4 Eeigen=-3659.1296343305880 (Hartree) NormRD=511.6620972796977 SCF= 5 Eeigen=-3644.7677947027760 (Hartree) NormRD=274.4162626898146 SCF= 6 Eeigen=-3795.0499605399359 (Hartree) NormRD= 39.4251884985938 SCF= 7 Eeigen=-3726.3887704740901 (Hartree) NormRD= 1.7514502640728 SCF= 8 Eeigen=-3759.6708293170750 (Hartree) NormRD= 0.5064603696649 SCF= 9 Eeigen=-3740.9568945871611 (Hartree) NormRD= 0.0405920936322 SCF= 10 Eeigen=-3751.7490138117496 (Hartree) NormRD= 0.0229117609490 SCF= 11 Eeigen=-3745.4887794460301 (Hartree) NormRD= 0.0052000579367 SCF= 12 Eeigen=-3749.1086486361764 (Hartree) NormRD= 0.0020853202039 SCF= 13 Eeigen=-3747.0039161722325 (Hartree) NormRD= 0.0006384652232 SCF= 14 Eeigen=-3748.2229046469233 (Hartree) NormRD= 0.0002249393624 SCF= 15 Eeigen=-3747.5149511629420 (Hartree) NormRD= 0.0000739574182 SCF= 16 Eeigen=-3747.9253976957211 (Hartree) NormRD= 0.0000251836400 SCF= 17 Eeigen=-3747.6871821169948 (Hartree) NormRD= 0.0000084264492 SCF= 18 Eeigen=-3747.8253510086847 (Hartree) NormRD= 0.0000028445175 SCF= 19 Eeigen=-3747.7451813231510 (Hartree) NormRD= 0.0000009559727 SCF= 20 Eeigen=-3747.7916882257864 (Hartree) NormRD= 0.0000003219962 SCF= 21 Eeigen=-3747.7647059594055 (Hartree) NormRD= 0.0000001083359 SCF= 22 Eeigen=-3747.7803593387594 (Hartree) NormRD= 0.0000000364696 SCF= 23 Eeigen=-3747.7712779480630 (Hartree) NormRD= 0.0000000122736 SCF= 24 Eeigen=-3747.7765464848344 (Hartree) NormRD= 0.0000000041312 SCF= 25 Eeigen=-3747.7734899203297 (Hartree) NormRD= 0.0000000013904 SCF= 26 Eeigen=-3747.7752631911153 (Hartree) NormRD= 0.0000000004680 SCF= 27 Eeigen=-3747.7742344080757 (Hartree) NormRD= 0.0000000001575 SCF= 28 Eeigen=-3747.7745137139559 (Hartree) NormRD= 0.0000000000107 SCF= 29 Eeigen=-3747.7745251741148 (Hartree) NormRD= 0.0000000000084 SCF= 30 Eeigen=-3747.7745253704784 (Hartree) NormRD= 0.0000000000083 SCF= 31 Eeigen=-3747.7745255663390 (Hartree) NormRD= 0.0000000000083 SCF= 32 Eeigen=-3747.7745257617662 (Hartree) NormRD= 0.0000000000082 SCF= 33 Eeigen=-3747.7745259567391 (Hartree) NormRD= 0.0000000000082 SCF= 34 Eeigen=-3747.7745261512782 (Hartree) NormRD= 0.0000000000082 SCF= 35 Eeigen=-3747.7745263453735 (Hartree) NormRD= 0.0000000000081 SCF= 36 Eeigen=-3747.7745265390381 (Hartree) NormRD= 0.0000000000081 SCF= 37 Eeigen=-3747.7745267322566 (Hartree) NormRD= 0.0000000000081 SCF= 38 Eeigen=-3747.7745269250340 (Hartree) NormRD= 0.0000000000080 SCF= 39 Eeigen=-3747.7745271173940 (Hartree) NormRD= 0.0000000000080 SCF= 40 Eeigen=-3747.7745273093101 (Hartree) NormRD= 0.0000000000079 SCF= 41 Eeigen=-3747.7745275007946 (Hartree) NormRD= 0.0000000000079 SCF= 42 Eeigen=-3747.7745276918458 (Hartree) NormRD= 0.0000000000079 SCF= 43 Eeigen=-3747.7745278824673 (Hartree) NormRD= 0.0000000000078 SCF= 44 Eeigen=-3747.7745280726631 (Hartree) NormRD= 0.0000000000078 SCF= 45 Eeigen=-3747.7745282624237 (Hartree) NormRD= 0.0000000000078 SCF= 46 Eeigen=-3747.7745284517491 (Hartree) NormRD= 0.0000000000077 SCF= 47 Eeigen=-3747.7745286406562 (Hartree) NormRD= 0.0000000000077 SCF= 48 Eeigen=-3747.7745288291394 (Hartree) NormRD= 0.0000000000077 SCF= 49 Eeigen=-3747.7745290171802 (Hartree) NormRD= 0.0000000000076 SCF= 50 Eeigen=-3747.7745292048107 (Hartree) NormRD= 0.0000000000076 SCF= 51 Eeigen=-3747.7745293920129 (Hartree) NormRD= 0.0000000000076 SCF= 52 Eeigen=-3747.7745295787986 (Hartree) NormRD= 0.0000000000075 SCF= 53 Eeigen=-3747.7745297651581 (Hartree) NormRD= 0.0000000000075 SCF= 54 Eeigen=-3747.7745299510998 (Hartree) NormRD= 0.0000000000075 SCF= 55 Eeigen=-3747.7745301366208 (Hartree) NormRD= 0.0000000000074 SCF= 56 Eeigen=-3747.7745303217134 (Hartree) NormRD= 0.0000000000074 SCF= 57 Eeigen=-3747.7745305064054 (Hartree) NormRD= 0.0000000000074 SCF= 58 Eeigen=-3747.7745306906691 (Hartree) NormRD= 0.0000000000073 SCF= 59 Eeigen=-3747.7745308745157 (Hartree) NormRD= 0.0000000000073 SCF= 60 Eeigen=-3747.7745310579521 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1065.0604323194607 n= 2 l= 0 -160.7782119970303 n= 2 l= 1 -144.3822932858158 n= 3 l= 0 -31.0221544168560 n= 3 l= 1 -25.6574940894638 n= 3 l= 2 -17.3811856631569 n= 4 l= 0 -4.9099123614213 n= 4 l= 1 -3.2881999610282 n= 4 l= 2 -0.9429253856827 n= 5 l= 0 -0.3819028155086 n= 5 l= 1 -0.1301343655775 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3747.7745310579521 Ekin = 6472.6471175150682 EHart = 2477.5895658744430 Exc = -164.6757870571734 Eec = -14961.6658142567430 Etot = Ekin + EHart + Exc + Eec Etot = -6176.1049179244055 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.38190466056291 l mu 0 1 0.04398030879730 l mu 0 2 0.37826015415649 l mu 0 3 0.88246137841691 l mu 0 4 1.53225154989708 l mu 0 5 2.30704846986041 l mu 0 6 3.18360180068287 l mu 0 7 4.14642636792825 l mu 0 8 5.20609724582362 l mu 0 9 6.38829891146848 l mu 0 10 7.70422430061660 l mu 0 11 9.15127039609108 l mu 0 12 10.72649511809545 l mu 0 13 12.42968694455283 l mu 0 14 14.26071584332172 l mu 1 0 -0.13013382650915 l mu 1 1 0.13439239405453 l mu 1 2 0.50247457853199 l mu 1 3 1.02122218312087 l mu 1 4 1.66493095118670 l mu 1 5 2.40776765197931 l mu 1 6 3.25181604360669 l mu 1 7 4.23111615365154 l mu 1 8 5.36257658675969 l mu 1 9 6.63459934650398 l mu 1 10 8.03056947780700 l mu 1 11 9.54413561699841 l mu 1 12 11.18070600632646 l mu 1 13 12.94731573346968 l mu 1 14 14.84422215126537 l mu 2 0 -0.94293377786133 l mu 2 1 0.08920322646266 l mu 2 2 0.34005679731491 l mu 2 3 0.75942544515073 l mu 2 4 1.33010203961099 l mu 2 5 2.04640528772560 l mu 2 6 2.90458026010864 l mu 2 7 3.90215448083430 l mu 2 8 5.03717346106956 l mu 2 9 6.30777696586420 l mu 2 10 7.71217499220756 l mu 2 11 9.24876038196356 l mu 2 12 10.91623851141736 l mu 2 13 12.71371465478834 l mu 2 14 14.64070868832684 l mu 3 0 0.21654207143118 l mu 3 1 0.50375595960261 l mu 3 2 0.87658306228761 l mu 3 3 1.32380825241560 l mu 3 4 1.88201922636523 l mu 3 5 2.58603380807513 l mu 3 6 3.43798263242848 l mu 3 7 4.43311208089438 l mu 3 8 5.56900661259228 l mu 3 9 6.84471832900910 l mu 3 10 8.25951822316157 l mu 3 11 9.81245783684293 l mu 3 12 11.50231708727809 l mu 3 13 13.32764226583654 l mu 3 14 15.28680854418376 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15