***************************************************** ***************************************************** 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 # # C2_opt.dat, C5.0opt2.pao # # # C_opt.dat, C5.0opt1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name C5.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile C5.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 6 max.ocupied.N 2 total.electron 5.5 valence.electron 4.0 # # parameters for solving 1D-differential equations # grid.xmin -7.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 50 # 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 9 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudopotetial, cutoff (A.U.) # vps.type MBK # BHS|TM|MBK number.vps 3 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.00 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -3.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 50 # 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 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 70.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.77 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-16.1581843966411 (Hartree) NormRD= 1.6785033074906 SCF= 2 Eeigen=-16.4725214735739 (Hartree) NormRD= 1.5909459210882 SCF= 3 Eeigen=-16.5418100363904 (Hartree) NormRD= 1.5192759939935 SCF= 4 Eeigen=-18.0554548465218 (Hartree) NormRD= 0.3781921038246 SCF= 5 Eeigen=-18.8580329706539 (Hartree) NormRD= 0.0482581348942 SCF= 6 Eeigen=-19.0676799766433 (Hartree) NormRD= 0.0040437242724 SCF= 7 Eeigen=-19.1157003303282 (Hartree) NormRD= 0.0002369707761 SCF= 8 Eeigen=-19.1297505062672 (Hartree) NormRD= 0.0000113138816 SCF= 9 Eeigen=-19.1331348896675 (Hartree) NormRD= 0.0000005240230 SCF= 10 Eeigen=-19.1337941186531 (Hartree) NormRD= 0.0000000268978 SCF= 11 Eeigen=-19.1339166277138 (Hartree) NormRD= 0.0000000013877 SCF= 12 Eeigen=-19.1339396132451 (Hartree) NormRD= 0.0000000000689 SCF= 13 Eeigen=-19.1339439714981 (Hartree) NormRD= 0.0000000000033 SCF= 14 Eeigen=-19.1339440285993 (Hartree) NormRD= 0.0000000000030 SCF= 15 Eeigen=-19.1339440295778 (Hartree) NormRD= 0.0000000000030 SCF= 16 Eeigen=-19.1339440305553 (Hartree) NormRD= 0.0000000000029 SCF= 17 Eeigen=-19.1339440315318 (Hartree) NormRD= 0.0000000000029 SCF= 18 Eeigen=-19.1339440325073 (Hartree) NormRD= 0.0000000000029 SCF= 19 Eeigen=-19.1339440334820 (Hartree) NormRD= 0.0000000000029 SCF= 20 Eeigen=-19.1339440344555 (Hartree) NormRD= 0.0000000000029 SCF= 21 Eeigen=-19.1339440354282 (Hartree) NormRD= 0.0000000000029 SCF= 22 Eeigen=-19.1339440363996 (Hartree) NormRD= 0.0000000000029 SCF= 23 Eeigen=-19.1339440373704 (Hartree) NormRD= 0.0000000000029 SCF= 24 Eeigen=-19.1339440383400 (Hartree) NormRD= 0.0000000000029 SCF= 25 Eeigen=-19.1339440393086 (Hartree) NormRD= 0.0000000000029 SCF= 26 Eeigen=-19.1339440402763 (Hartree) NormRD= 0.0000000000029 SCF= 27 Eeigen=-19.1339440412430 (Hartree) NormRD= 0.0000000000029 SCF= 28 Eeigen=-19.1339440422089 (Hartree) NormRD= 0.0000000000029 SCF= 29 Eeigen=-19.1339440431734 (Hartree) NormRD= 0.0000000000029 SCF= 30 Eeigen=-19.1339440441372 (Hartree) NormRD= 0.0000000000029 SCF= 31 Eeigen=-19.1339440451001 (Hartree) NormRD= 0.0000000000029 SCF= 32 Eeigen=-19.1339440460620 (Hartree) NormRD= 0.0000000000029 SCF= 33 Eeigen=-19.1339440470228 (Hartree) NormRD= 0.0000000000028 SCF= 34 Eeigen=-19.1339440479826 (Hartree) NormRD= 0.0000000000028 SCF= 35 Eeigen=-19.1339440489416 (Hartree) NormRD= 0.0000000000028 SCF= 36 Eeigen=-19.1339440498995 (Hartree) NormRD= 0.0000000000028 SCF= 37 Eeigen=-19.1339440508563 (Hartree) NormRD= 0.0000000000028 SCF= 38 Eeigen=-19.1339440518124 (Hartree) NormRD= 0.0000000000028 SCF= 39 Eeigen=-19.1339440527673 (Hartree) NormRD= 0.0000000000028 SCF= 40 Eeigen=-19.1339440537212 (Hartree) NormRD= 0.0000000000028 SCF= 41 Eeigen=-19.1339440546744 (Hartree) NormRD= 0.0000000000028 SCF= 42 Eeigen=-19.1339440556265 (Hartree) NormRD= 0.0000000000028 SCF= 43 Eeigen=-19.1339440565777 (Hartree) NormRD= 0.0000000000028 SCF= 44 Eeigen=-19.1339440575281 (Hartree) NormRD= 0.0000000000028 SCF= 45 Eeigen=-19.1339440584772 (Hartree) NormRD= 0.0000000000028 SCF= 46 Eeigen=-19.1339440594256 (Hartree) NormRD= 0.0000000000028 SCF= 47 Eeigen=-19.1339440603728 (Hartree) NormRD= 0.0000000000028 SCF= 48 Eeigen=-19.1339440613192 (Hartree) NormRD= 0.0000000000028 SCF= 49 Eeigen=-19.1339440622648 (Hartree) NormRD= 0.0000000000028 SCF= 50 Eeigen=-19.1339440632092 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -11.1526848187857 n= 2 l= 0 -0.7631913323730 n= 2 l= 1 -0.4392670851424 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -19.1339440632092 Ekin = 32.4221735170568 EHart = 14.5120202630001 Exc = -4.2870071083118 Eec = -75.0985267115267 Etot = Ekin + EHart + Exc + Eec Etot = -32.4513400397816 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.76319822980011 l mu 0 1 0.18909670680934 l mu 0 2 1.27862516448425 l mu 0 3 2.83941603744602 l mu 0 4 4.79556925519831 l mu 0 5 7.11242201748510 l mu 0 6 9.82151407410562 l mu 0 7 12.96909315820673 l mu 0 8 16.55835459985843 l mu 0 9 20.56979153896505 l mu 0 10 24.99657501398784 l mu 0 11 29.84563149254775 l mu 0 12 35.12045242674265 l mu 0 13 40.81728662023897 l mu 0 14 46.93395086153954 l mu 1 0 -0.43927241740560 l mu 1 1 0.29948357024387 l mu 1 2 1.34575456628730 l mu 1 3 2.87842764976528 l mu 1 4 4.88945224528083 l mu 1 5 7.36680566251138 l mu 1 6 10.28984755015475 l mu 1 7 13.63826992073707 l mu 1 8 17.40500439924996 l mu 1 9 21.59658606906815 l mu 1 10 26.21955912501341 l mu 1 11 31.27152086490978 l mu 1 12 36.74657604654949 l mu 1 13 42.64330246824836 l mu 1 14 48.96387191819690 l mu 2 0 0.31861248802749 l mu 2 1 1.15335473535849 l mu 2 2 2.44837554435501 l mu 2 3 4.19574909929819 l mu 2 4 6.39601776927075 l mu 2 5 9.04943296901391 l mu 2 6 12.15348401890503 l mu 2 7 15.70084558753090 l mu 2 8 19.68189163511214 l mu 2 9 24.08977334531501 l mu 2 10 28.92274213626390 l mu 2 11 34.18162782959550 l mu 2 12 39.86621991008638 l mu 2 13 45.97488647677935 l mu 2 14 52.50650586974984 l mu 3 0 0.72568979224390 l mu 3 1 1.84891757218120 l mu 3 2 3.39960984733610 l mu 3 3 5.39001739713503 l mu 3 4 7.82188171117620 l mu 3 5 10.69559986836021 l mu 3 6 14.00909792655812 l mu 3 7 17.75926126680142 l mu 3 8 21.94266983265912 l mu 3 9 26.55612890602407 l mu 3 10 31.59719267533671 l mu 3 11 37.06440126919911 l mu 3 12 42.95695655205145 l mu 3 13 49.27416591792918 l mu 3 14 56.01527026090371 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15