***************************************************** ***************************************************** 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 # O5.0_1s_CH.pao # CO-O-oo.dat -> O1_5_2.pao *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name O5.0_1s_CH_p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile O5.0_1s_CH_p # 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.occupied.N 2 total.electron 8.0 valence.electron 8.0 # # 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 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 0.800 # 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 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 0.43 # default=smallest_cutoff_vps local.origin.ratio 5.00 # 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 off # 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 5.0 # 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 0.68 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-43.7397713951654 (Hartree) NormRD= 9.0837641032810 SCF= 2 Eeigen=-44.2133754896829 (Hartree) NormRD= 9.1295447780198 SCF= 3 Eeigen=-44.2014205396228 (Hartree) NormRD= 9.1116140073604 SCF= 4 Eeigen=-34.1358087739414 (Hartree) NormRD= 2.2819832678850 SCF= 5 Eeigen=-28.7438784096414 (Hartree) NormRD= 0.2352408004545 SCF= 6 Eeigen=-27.4161329627303 (Hartree) NormRD= 0.0124444004235 SCF= 7 Eeigen=-26.9089279685602 (Hartree) NormRD= 0.0008055672074 SCF= 8 Eeigen=-26.9508493589505 (Hartree) NormRD= 0.0001830259012 SCF= 9 Eeigen=-26.8567840292849 (Hartree) NormRD= 0.0000809442277 SCF= 10 Eeigen=-26.9167744862963 (Hartree) NormRD= 0.0000487840273 SCF= 11 Eeigen=-26.8689279287875 (Hartree) NormRD= 0.0000277308272 SCF= 12 Eeigen=-26.9049033395630 (Hartree) NormRD= 0.0000161446936 SCF= 13 Eeigen=-26.8774311528964 (Hartree) NormRD= 0.0000093353629 SCF= 14 Eeigen=-26.8983123844525 (Hartree) NormRD= 0.0000054085785 SCF= 15 Eeigen=-26.8824127622065 (Hartree) NormRD= 0.0000031319672 SCF= 16 Eeigen=-26.8945083452233 (Hartree) NormRD= 0.0000018138186 SCF= 17 Eeigen=-26.8853013932126 (Hartree) NormRD= 0.0000010504459 SCF= 18 Eeigen=-26.8923067079454 (Hartree) NormRD= 0.0000006083327 SCF= 19 Eeigen=-26.8869749387630 (Hartree) NormRD= 0.0000003523064 SCF= 20 Eeigen=-26.8910320334272 (Hartree) NormRD= 0.0000002040280 SCF= 21 Eeigen=-26.8879443356364 (Hartree) NormRD= 0.0000001181592 SCF= 22 Eeigen=-26.8902939525485 (Hartree) NormRD= 0.0000000684288 SCF= 23 Eeigen=-26.8885058070356 (Hartree) NormRD= 0.0000000396292 SCF= 24 Eeigen=-26.8898665482754 (Hartree) NormRD= 0.0000000229502 SCF= 25 Eeigen=-26.8888309926920 (Hartree) NormRD= 0.0000000132911 SCF= 26 Eeigen=-26.8896190397620 (Hartree) NormRD= 0.0000000076972 SCF= 27 Eeigen=-26.8890193241949 (Hartree) NormRD= 0.0000000044577 SCF= 28 Eeigen=-26.8894757052231 (Hartree) NormRD= 0.0000000025816 SCF= 29 Eeigen=-26.8891283944103 (Hartree) NormRD= 0.0000000014951 SCF= 30 Eeigen=-26.8893926977011 (Hartree) NormRD= 0.0000000008658 SCF= 31 Eeigen=-26.8891915607984 (Hartree) NormRD= 0.0000000005014 SCF= 32 Eeigen=-26.8893240895133 (Hartree) NormRD= 0.0000000001381 SCF= 33 Eeigen=-26.8892892193049 (Hartree) NormRD= 0.0000000000077 SCF= 34 Eeigen=-26.8892880857217 (Hartree) NormRD= 0.0000000000061 SCF= 35 Eeigen=-26.8892880645770 (Hartree) NormRD= 0.0000000000061 SCF= 36 Eeigen=-26.8892880434789 (Hartree) NormRD= 0.0000000000061 SCF= 37 Eeigen=-26.8892880224277 (Hartree) NormRD= 0.0000000000060 SCF= 38 Eeigen=-26.8892880014221 (Hartree) NormRD= 0.0000000000060 SCF= 39 Eeigen=-26.8892879804630 (Hartree) NormRD= 0.0000000000060 SCF= 40 Eeigen=-26.8892879595499 (Hartree) NormRD= 0.0000000000060 SCF= 41 Eeigen=-26.8892879386832 (Hartree) NormRD= 0.0000000000059 SCF= 42 Eeigen=-26.8892879178623 (Hartree) NormRD= 0.0000000000059 SCF= 43 Eeigen=-26.8892878970875 (Hartree) NormRD= 0.0000000000059 SCF= 44 Eeigen=-26.8892878763579 (Hartree) NormRD= 0.0000000000059 SCF= 45 Eeigen=-26.8892878556742 (Hartree) NormRD= 0.0000000000058 SCF= 46 Eeigen=-26.8892878350359 (Hartree) NormRD= 0.0000000000058 SCF= 47 Eeigen=-26.8892878144428 (Hartree) NormRD= 0.0000000000058 SCF= 48 Eeigen=-26.8892877938952 (Hartree) NormRD= 0.0000000000058 SCF= 49 Eeigen=-26.8892877733926 (Hartree) NormRD= 0.0000000000057 SCF= 50 Eeigen=-26.8892877529358 (Hartree) NormRD= 0.0000000000057 SCF= 51 Eeigen=-26.8892877325238 (Hartree) NormRD= 0.0000000000057 SCF= 52 Eeigen=-26.8892877121566 (Hartree) NormRD= 0.0000000000057 SCF= 53 Eeigen=-26.8892876918339 (Hartree) NormRD= 0.0000000000056 SCF= 54 Eeigen=-26.8892876715565 (Hartree) NormRD= 0.0000000000056 SCF= 55 Eeigen=-26.8892876513237 (Hartree) NormRD= 0.0000000000056 SCF= 56 Eeigen=-26.8892876311353 (Hartree) NormRD= 0.0000000000056 SCF= 57 Eeigen=-26.8892876109916 (Hartree) NormRD= 0.0000000000055 SCF= 58 Eeigen=-26.8892875908920 (Hartree) NormRD= 0.0000000000055 SCF= 59 Eeigen=-26.8892875708367 (Hartree) NormRD= 0.0000000000055 SCF= 60 Eeigen=-26.8892875508254 (Hartree) NormRD= 0.0000000000055 SCF= 61 Eeigen=-26.8892875308576 (Hartree) NormRD= 0.0000000000054 SCF= 62 Eeigen=-26.8892875109348 (Hartree) NormRD= 0.0000000000054 SCF= 63 Eeigen=-26.8892874910555 (Hartree) NormRD= 0.0000000000054 SCF= 64 Eeigen=-26.8892874712198 (Hartree) NormRD= 0.0000000000054 SCF= 65 Eeigen=-26.8892874514276 (Hartree) NormRD= 0.0000000000053 SCF= 66 Eeigen=-26.8892874316789 (Hartree) NormRD= 0.0000000000053 SCF= 67 Eeigen=-26.8892874119744 (Hartree) NormRD= 0.0000000000053 SCF= 68 Eeigen=-26.8892873923136 (Hartree) NormRD= 0.0000000000053 SCF= 69 Eeigen=-26.8892873726949 (Hartree) NormRD= 0.0000000000052 SCF= 70 Eeigen=-26.8892873531198 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -20.8946209196944 n= 2 l= 0 -0.9559675374368 n= 2 l= 1 -0.4067896462413 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -26.8892873531198 Ekin = 57.2772304837420 EHart = 32.4753041472237 Exc = -6.8749082588002 Eec = -140.2753388850385 Etot = Ekin + EHart + Exc + Eec Etot = -57.3977125128730 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -20.89451728032246 l mu 0 1 -0.83092852765808 l mu 0 2 -0.19598049894007 l mu 0 3 0.76295366622906 l mu 0 4 2.26538827336093 l mu 0 5 4.27353124932412 l mu 0 6 6.76393192610446 l mu 0 7 9.72414775382127 l mu 0 8 13.14580994545704 l mu 0 9 17.02244787026566 l mu 0 10 21.34850250334016 l mu 0 11 26.11881284157672 l mu 0 12 31.32836699442997 l mu 0 13 36.97222824893609 l mu 0 14 43.04559393810830 l mu 1 0 -0.40679765915441 l mu 1 1 -0.08223206120499 l mu 1 2 0.82915257486757 l mu 1 3 2.27280739977180 l mu 1 4 4.21473577921273 l mu 1 5 6.63495919322997 l mu 1 6 9.51520945067481 l mu 1 7 12.83567322034303 l mu 1 8 16.58066308445761 l mu 1 9 20.74548261872965 l mu 1 10 25.33641489826532 l mu 1 11 30.36166344366319 l mu 1 12 35.82241199118153 l mu 1 13 41.71279979597089 l mu 1 14 48.02656475187864 l mu 2 0 0.13498546257771 l mu 2 1 0.90462181053692 l mu 2 2 2.12361054321472 l mu 2 3 3.79550801510013 l mu 2 4 5.91859023237067 l mu 2 5 8.49128263533482 l mu 2 6 11.51248629550190 l mu 2 7 14.98165704911207 l mu 2 8 18.89758636606103 l mu 2 9 23.25753777849716 l mu 2 10 28.05716271377180 l mu 2 11 33.29123221383912 l mu 2 12 38.95488505396804 l mu 2 13 45.04480037322141 l mu 2 14 51.55966691303826 l mu 3 0 0.57513691481796 l mu 3 1 1.65956704652575 l mu 3 2 3.15122681926006 l mu 3 3 5.08149813630895 l mu 3 4 7.48390667605246 l mu 3 5 10.35824752890833 l mu 3 6 13.65770239360581 l mu 3 7 17.32727660573629 l mu 3 8 21.37370312760509 l mu 3 9 25.86734699604187 l mu 3 10 30.84378702084052 l mu 3 11 36.27159854576670 l mu 3 12 42.11387918320541 l mu 3 13 48.37395538581477 l mu 3 14 55.07421652074046 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15