***************************************************** ***************************************************** 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 3 # # O_opt.dat, O6.0opt1.pao # # # H2O_opt.dat, O6.0opt2.pao # # # O2_opt.dat, O6.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name O6.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile O6.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 8 max.ocupied.N 2 total.electron 8.0 valence.electron 6.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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 0.200 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 6 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM|MBK number.vps 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.10 # default=smallest_cutoff_vps local.origin.ratio 3.30 # 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 0.15 # default=1.0 pcc.ratio.origin 7.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 6.0 # 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 75.000 # 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=-40.4723997916263 (Hartree) NormRD= 0.0034443826302 SCF= 2 Eeigen=-40.9314205901950 (Hartree) NormRD= 0.0141861887783 SCF= 3 Eeigen=-40.9313486641564 (Hartree) NormRD= 0.0141611374336 SCF= 4 Eeigen=-40.9159724273607 (Hartree) NormRD= 0.0088470181337 SCF= 5 Eeigen=-40.9042891624845 (Hartree) NormRD= 0.0055128535247 SCF= 6 Eeigen=-40.8954877563132 (Hartree) NormRD= 0.0034349352777 SCF= 7 Eeigen=-40.8887896410391 (Hartree) NormRD= 0.0021404568749 SCF= 8 Eeigen=-40.8836464315787 (Hartree) NormRD= 0.0013340126638 SCF= 9 Eeigen=-40.8796688579163 (Hartree) NormRD= 0.0008315414599 SCF= 10 Eeigen=-40.8765757855889 (Hartree) NormRD= 0.0005184166293 SCF= 11 Eeigen=-40.8741605128018 (Hartree) NormRD= 0.0003232544257 SCF= 12 Eeigen=-40.8722686514044 (Hartree) NormRD= 0.0002015950834 SCF= 13 Eeigen=-40.8707833656013 (Hartree) NormRD= 0.0001257432913 SCF= 14 Eeigen=-40.8696153045040 (Hartree) NormRD= 0.0000784438481 SCF= 15 Eeigen=-40.8686955742823 (Hartree) NormRD= 0.0000489442944 SCF= 16 Eeigen=-40.8679707203887 (Hartree) NormRD= 0.0000305431938 SCF= 17 Eeigen=-40.8673990709713 (Hartree) NormRD= 0.0000190632173 SCF= 18 Eeigen=-40.8669480248166 (Hartree) NormRD= 0.0000119000165 SCF= 19 Eeigen=-40.8665920102113 (Hartree) NormRD= 0.0000074296580 SCF= 20 Eeigen=-40.8663109305224 (Hartree) NormRD= 0.0000046393835 SCF= 21 Eeigen=-40.8660889698250 (Hartree) NormRD= 0.0000028974918 SCF= 22 Eeigen=-40.8659136680175 (Hartree) NormRD= 0.0000018099015 SCF= 23 Eeigen=-40.8657752014351 (Hartree) NormRD= 0.0000011307295 SCF= 24 Eeigen=-40.8656658207319 (Hartree) NormRD= 0.0000007065353 SCF= 25 Eeigen=-40.8655794104073 (Hartree) NormRD= 0.0000004415508 SCF= 26 Eeigen=-40.8655111428999 (Hartree) NormRD= 0.0000002759938 SCF= 27 Eeigen=-40.8654572065105 (Hartree) NormRD= 0.0000001725401 SCF= 28 Eeigen=-40.8654145911469 (Hartree) NormRD= 0.0000001078830 SCF= 29 Eeigen=-40.8653809194528 (Hartree) NormRD= 0.0000000674666 SCF= 30 Eeigen=-40.8653543136299 (Hartree) NormRD= 0.0000000421985 SCF= 31 Eeigen=-40.8653332903553 (Hartree) NormRD= 0.0000000263984 SCF= 32 Eeigen=-40.8653166778475 (Hartree) NormRD= 0.0000000165170 SCF= 33 Eeigen=-40.8653035503885 (Hartree) NormRD= 0.0000000103362 SCF= 34 Eeigen=-40.8652931766251 (Hartree) NormRD= 0.0000000064694 SCF= 35 Eeigen=-40.8652849787370 (Hartree) NormRD= 0.0000000040498 SCF= 36 Eeigen=-40.8652785001948 (Hartree) NormRD= 0.0000000025356 SCF= 37 Eeigen=-40.8652733802873 (Hartree) NormRD= 0.0000000015878 SCF= 38 Eeigen=-40.8652693340039 (Hartree) NormRD= 0.0000000009945 SCF= 39 Eeigen=-40.8652661361424 (Hartree) NormRD= 0.0000000006230 SCF= 40 Eeigen=-40.8652636226604 (Hartree) NormRD= 0.0000000003915 SCF= 41 Eeigen=-40.8652623832781 (Hartree) NormRD= 0.0000000002969 SCF= 42 Eeigen=-40.8652619611312 (Hartree) NormRD= 0.0000000002676 SCF= 43 Eeigen=-40.8652618421705 (Hartree) NormRD= 0.0000000002597 SCF= 44 Eeigen=-40.8652618108116 (Hartree) NormRD= 0.0000000002576 SCF= 45 Eeigen=-40.8652618027009 (Hartree) NormRD= 0.0000000002571 SCF= 46 Eeigen=-40.8652617946067 (Hartree) NormRD= 0.0000000002565 SCF= 47 Eeigen=-40.8652617865205 (Hartree) NormRD= 0.0000000002560 SCF= 48 Eeigen=-40.8652617784428 (Hartree) NormRD= 0.0000000002555 SCF= 49 Eeigen=-40.8652617703732 (Hartree) NormRD= 0.0000000002549 SCF= 50 Eeigen=-40.8652617623124 (Hartree) NormRD= 0.0000000002544 SCF= 51 Eeigen=-40.8652617542603 (Hartree) NormRD= 0.0000000002539 SCF= 52 Eeigen=-40.8652617462162 (Hartree) NormRD= 0.0000000002533 SCF= 53 Eeigen=-40.8652617381811 (Hartree) NormRD= 0.0000000002528 SCF= 54 Eeigen=-40.8652617301543 (Hartree) NormRD= 0.0000000002523 SCF= 55 Eeigen=-40.8652617221355 (Hartree) NormRD= 0.0000000002518 SCF= 56 Eeigen=-40.8652617141254 (Hartree) NormRD= 0.0000000002512 SCF= 57 Eeigen=-40.8652617061238 (Hartree) NormRD= 0.0000000002507 SCF= 58 Eeigen=-40.8652616981303 (Hartree) NormRD= 0.0000000002502 SCF= 59 Eeigen=-40.8652616901456 (Hartree) NormRD= 0.0000000002497 SCF= 60 Eeigen=-40.8652616821689 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -18.9021034400768 n= 2 l= 0 -0.8758835725168 n= 2 l= 1 -0.3273219142454 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -40.8652616821689 Ekin = 74.8826135666791 EHart = 36.4716504049504 Exc = -8.2749337454957 Eec = -178.0740011141521 Etot = Ekin + EHart + Exc + Eec Etot = -74.9946708880184 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.87589663240173 l mu 0 1 0.12787183699473 l mu 0 2 0.79105168097978 l mu 0 3 1.81397110955138 l mu 0 4 3.16790882840677 l mu 0 5 4.83481590412546 l mu 0 6 6.80116233878710 l mu 0 7 9.05389728204464 l mu 0 8 11.58038763464818 l mu 0 9 14.37078685931096 l mu 0 10 17.42179237217379 l mu 0 11 20.73898341859203 l mu 0 12 24.33445812863904 l mu 0 13 28.22055890655788 l mu 0 14 32.40465974240883 l mu 1 0 -0.32732686113568 l mu 1 1 0.24806697589222 l mu 1 2 0.92429769299750 l mu 1 3 1.93036931820033 l mu 1 4 3.26248403309840 l mu 1 5 4.91713229123053 l mu 1 6 6.88977286671426 l mu 1 7 9.17257043964709 l mu 1 8 11.75546378547973 l mu 1 9 14.62943982864341 l mu 1 10 17.79020183604782 l mu 1 11 21.23942860961629 l mu 1 12 24.98189311504618 l mu 1 13 29.02072456858044 l mu 1 14 33.35510852865569 l mu 2 0 0.35414827291467 l mu 2 1 0.95782332795785 l mu 2 2 1.83430076593992 l mu 2 3 3.00643309698041 l mu 2 4 4.47832216175863 l mu 2 5 6.25140472789349 l mu 2 6 8.32561652721165 l mu 2 7 10.70071747125275 l mu 2 8 13.37676563160957 l mu 2 9 16.35391573833304 l mu 2 10 19.63206048422900 l mu 2 11 23.21053744322275 l mu 2 12 27.08802384007828 l mu 2 13 31.26265934335059 l mu 2 14 35.73235428662686 l mu 3 0 0.61500936973389 l mu 3 1 1.41992697633215 l mu 3 2 2.49776624427236 l mu 3 3 3.86057418658156 l mu 3 4 5.51358409303225 l mu 3 5 7.45885321615326 l mu 3 6 9.69733692920527 l mu 3 7 12.23003900191758 l mu 3 8 15.05913509329233 l mu 3 9 18.18768667152832 l mu 3 10 21.61802821242088 l mu 3 11 25.35027129768890 l mu 3 12 29.38217169939010 l mu 3 13 33.71037670535552 l mu 3 14 38.33206640458653 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15