***************************************************** ***************************************************** 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 # O7.0_1s_CH.pao # CO-O-oo.dat -> O1_7_2.pao *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name O7.0_1s_CH_p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile O7.0_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 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 0.68 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-43.7398003927429 (Hartree) NormRD= 9.0837525257017 SCF= 2 Eeigen=-44.2134022141260 (Hartree) NormRD= 9.1295342082045 SCF= 3 Eeigen=-44.2014485147490 (Hartree) NormRD= 9.1116030468776 SCF= 4 Eeigen=-34.1368143336717 (Hartree) NormRD= 2.2823626917982 SCF= 5 Eeigen=-28.7543263602940 (Hartree) NormRD= 0.2362966251745 SCF= 6 Eeigen=-27.4739403427382 (Hartree) NormRD= 0.0124756552948 SCF= 7 Eeigen=-26.9737270177691 (Hartree) NormRD= 0.0008649508868 SCF= 8 Eeigen=-27.0380184088139 (Hartree) NormRD= 0.0002515651545 SCF= 9 Eeigen=-26.9256836063182 (Hartree) NormRD= 0.0001333138378 SCF= 10 Eeigen=-27.0060860651185 (Hartree) NormRD= 0.0000914484489 SCF= 11 Eeigen=-26.9385924486504 (Hartree) NormRD= 0.0000597215750 SCF= 12 Eeigen=-26.9930872666228 (Hartree) NormRD= 0.0000396938460 SCF= 13 Eeigen=-26.9486337257166 (Hartree) NormRD= 0.0000262575927 SCF= 14 Eeigen=-26.9847680505631 (Hartree) NormRD= 0.0000173923808 SCF= 15 Eeigen=-26.9553434589558 (Hartree) NormRD= 0.0000115161408 SCF= 16 Eeigen=-26.9792754033564 (Hartree) NormRD= 0.0000076260664 SCF= 17 Eeigen=-26.9597928138106 (Hartree) NormRD= 0.0000050498576 SCF= 18 Eeigen=-26.9756415550627 (Hartree) NormRD= 0.0000033439860 SCF= 19 Eeigen=-26.9627411714592 (Hartree) NormRD= 0.0000022143481 SCF= 20 Eeigen=-26.9732365829718 (Hartree) NormRD= 0.0000014663249 SCF= 21 Eeigen=-26.9646944167501 (Hartree) NormRD= 0.0000009709846 SCF= 22 Eeigen=-26.9716446102438 (Hartree) NormRD= 0.0000006429782 SCF= 23 Eeigen=-26.9659882187206 (Hartree) NormRD= 0.0000004257736 SCF= 24 Eeigen=-26.9705906735060 (Hartree) NormRD= 0.0000002819437 SCF= 25 Eeigen=-26.9668451298222 (Hartree) NormRD= 0.0000001867004 SCF= 26 Eeigen=-26.9698928771619 (Hartree) NormRD= 0.0000001236314 SCF= 27 Eeigen=-26.9674126418181 (Hartree) NormRD= 0.0000000818675 SCF= 28 Eeigen=-26.9694308514478 (Hartree) NormRD= 0.0000000542119 SCF= 29 Eeigen=-26.9677884751977 (Hartree) NormRD= 0.0000000358986 SCF= 30 Eeigen=-26.9691249235709 (Hartree) NormRD= 0.0000000237718 SCF= 31 Eeigen=-26.9680373627244 (Hartree) NormRD= 0.0000000157414 SCF= 32 Eeigen=-26.9689223502839 (Hartree) NormRD= 0.0000000104238 SCF= 33 Eeigen=-26.9682021799286 (Hartree) NormRD= 0.0000000069026 SCF= 34 Eeigen=-26.9687882122073 (Hartree) NormRD= 0.0000000045708 SCF= 35 Eeigen=-26.9683113230784 (Hartree) NormRD= 0.0000000030268 SCF= 36 Eeigen=-26.9686993890214 (Hartree) NormRD= 0.0000000020043 SCF= 37 Eeigen=-26.9683835978699 (Hartree) NormRD= 0.0000000013272 SCF= 38 Eeigen=-26.9686405718918 (Hartree) NormRD= 0.0000000008789 SCF= 39 Eeigen=-26.9684314580952 (Hartree) NormRD= 0.0000000005820 SCF= 40 Eeigen=-26.9685810124522 (Hartree) NormRD= 0.0000000002054 SCF= 41 Eeigen=-26.9685293064808 (Hartree) NormRD= 0.0000000000011 SCF= 42 Eeigen=-26.9685285387892 (Hartree) NormRD= 0.0000000000007 SCF= 43 Eeigen=-26.9685285313954 (Hartree) NormRD= 0.0000000000007 SCF= 44 Eeigen=-26.9685285240178 (Hartree) NormRD= 0.0000000000007 SCF= 45 Eeigen=-26.9685285166568 (Hartree) NormRD= 0.0000000000007 SCF= 46 Eeigen=-26.9685285093132 (Hartree) NormRD= 0.0000000000007 SCF= 47 Eeigen=-26.9685285019863 (Hartree) NormRD= 0.0000000000007 SCF= 48 Eeigen=-26.9685284946751 (Hartree) NormRD= 0.0000000000007 SCF= 49 Eeigen=-26.9685284873810 (Hartree) NormRD= 0.0000000000007 SCF= 50 Eeigen=-26.9685284801033 (Hartree) NormRD= 0.0000000000007 SCF= 51 Eeigen=-26.9685284728418 (Hartree) NormRD= 0.0000000000007 SCF= 52 Eeigen=-26.9685284655976 (Hartree) NormRD= 0.0000000000007 SCF= 53 Eeigen=-26.9685284583690 (Hartree) NormRD= 0.0000000000007 SCF= 54 Eeigen=-26.9685284511572 (Hartree) NormRD= 0.0000000000007 SCF= 55 Eeigen=-26.9685284439616 (Hartree) NormRD= 0.0000000000007 SCF= 56 Eeigen=-26.9685284367828 (Hartree) NormRD= 0.0000000000007 SCF= 57 Eeigen=-26.9685284296199 (Hartree) NormRD= 0.0000000000007 SCF= 58 Eeigen=-26.9685284224731 (Hartree) NormRD= 0.0000000000007 SCF= 59 Eeigen=-26.9685284153426 (Hartree) NormRD= 0.0000000000007 SCF= 60 Eeigen=-26.9685284082280 (Hartree) NormRD= 0.0000000000006 SCF= 61 Eeigen=-26.9685284011303 (Hartree) NormRD= 0.0000000000006 SCF= 62 Eeigen=-26.9685283940489 (Hartree) NormRD= 0.0000000000006 SCF= 63 Eeigen=-26.9685283869827 (Hartree) NormRD= 0.0000000000006 SCF= 64 Eeigen=-26.9685283799329 (Hartree) NormRD= 0.0000000000006 SCF= 65 Eeigen=-26.9685283728989 (Hartree) NormRD= 0.0000000000006 SCF= 66 Eeigen=-26.9685283658807 (Hartree) NormRD= 0.0000000000006 SCF= 67 Eeigen=-26.9685283588785 (Hartree) NormRD= 0.0000000000006 SCF= 68 Eeigen=-26.9685283518925 (Hartree) NormRD= 0.0000000000006 SCF= 69 Eeigen=-26.9685283449222 (Hartree) NormRD= 0.0000000000006 SCF= 70 Eeigen=-26.9685283379676 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -20.9074884324242 n= 2 l= 0 -0.9648439128304 n= 2 l= 1 -0.4164496401306 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -26.9685283379676 Ekin = 57.2397482892614 EHart = 32.3972455760870 Exc = -6.8638988484119 Eec = -140.1754824673582 Etot = Ekin + EHart + Exc + Eec Etot = -57.4023874504217 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -20.90738402913773 l mu 0 1 -0.83952653656364 l mu 0 2 -0.27817951686659 l mu 0 3 0.17296269832579 l mu 0 4 0.85548633954763 l mu 0 5 1.79988409480033 l mu 0 6 2.98997768432173 l mu 0 7 4.41740224115665 l mu 0 8 6.07734796971867 l mu 0 9 7.96659438399622 l mu 0 10 10.08275421843662 l mu 0 11 12.42392676411576 l mu 0 12 14.98851020577277 l mu 0 13 17.77508433245674 l mu 0 14 20.78233534806050 l mu 1 0 -0.41645692610356 l mu 1 1 -0.18228119774415 l mu 1 2 0.23977457830421 l mu 1 3 0.90622932567900 l mu 1 4 1.82610844069845 l mu 1 5 2.98738357006187 l mu 1 6 4.38376202345171 l mu 1 7 6.01096934185310 l mu 1 8 7.86473479465440 l mu 1 9 9.94038032318525 l mu 1 10 12.23317963255777 l mu 1 11 14.73917339150963 l mu 1 12 17.45609519689460 l mu 1 13 20.38386675224371 l mu 1 14 23.52418681130323 l mu 2 0 -0.00891796067710 l mu 2 1 0.37259821223600 l mu 2 2 0.96731211832149 l mu 2 3 1.78588935345048 l mu 2 4 2.82719582026087 l mu 2 5 4.09013919614445 l mu 2 6 5.57447792620249 l mu 2 7 7.27976158242265 l mu 2 8 9.20563437415407 l mu 2 9 11.35192374623224 l mu 2 10 13.71851134127167 l mu 2 11 16.30517197924904 l mu 2 12 19.11145095031382 l mu 2 13 22.13660156403334 l mu 2 14 25.37959377132537 l mu 3 0 0.22647397695285 l mu 3 1 0.76160920097130 l mu 3 2 1.51089502228030 l mu 3 3 2.46535329862422 l mu 3 4 3.63163838577510 l mu 3 5 5.02024623284011 l mu 3 6 6.64113555705675 l mu 3 7 8.49684788372806 l mu 3 8 10.57993260432324 l mu 3 9 12.87473841849041 l mu 3 10 15.36288575276552 l mu 3 11 18.03411342233797 l mu 3 12 20.89747939365310 l mu 3 13 23.97705568501018 l mu 3 14 27.29134509968748 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15