***************************************************** ***************************************************** 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 # # Tc_opt9.dat, Tc9a_1.pao # # # Tcfcc_opt9.dat, Tc9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Tc9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Tc9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 43 max.occupied.N 5 total.electron 43.0 valence.electron 15.0 # # 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 0.400 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM 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 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 on # ON|OFF pcc.ratio 0.12 # default=1.0 pcc.ratio.origin 7.0 # 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 30000.0 # 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 3200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-3509.7248864194271 (Hartree) NormRD=15121.7315022702969 SCF= 2 Eeigen=-2979.8418961870352 (Hartree) NormRD=14342.9770779446135 SCF= 3 Eeigen=-2959.3466816642608 (Hartree) NormRD=13906.8548133769582 SCF= 4 Eeigen=-2939.5519725174768 (Hartree) NormRD=4729.9469067025084 SCF= 5 Eeigen=-2716.1770615107898 (Hartree) NormRD=1465.7086807921203 SCF= 6 Eeigen=-2624.3153953190831 (Hartree) NormRD=502.0837093724971 SCF= 7 Eeigen=-2590.8765398937271 (Hartree) NormRD=172.2213277836407 SCF= 8 Eeigen=-2580.3640631157923 (Hartree) NormRD= 59.2114492395370 SCF= 9 Eeigen=-2576.7953916053407 (Hartree) NormRD= 20.4490366072693 SCF= 10 Eeigen=-2574.9772869635813 (Hartree) NormRD= 7.1000169969532 SCF= 11 Eeigen=-2573.8066386112623 (Hartree) NormRD= 2.4766310645207 SCF= 12 Eeigen=-2573.0459738047093 (Hartree) NormRD= 0.8670557601958 SCF= 13 Eeigen=-2572.5648304264496 (Hartree) NormRD= 0.3044262052473 SCF= 14 Eeigen=-2572.2675627279136 (Hartree) NormRD= 0.1071332152532 SCF= 15 Eeigen=-2572.0870159587166 (Hartree) NormRD= 0.0377740304584 SCF= 16 Eeigen=-2571.9786270748396 (Hartree) NormRD= 0.0133398211758 SCF= 17 Eeigen=-2571.9140567918844 (Hartree) NormRD= 0.0047171700843 SCF= 18 Eeigen=-2571.8757865299676 (Hartree) NormRD= 0.0016699146573 SCF= 19 Eeigen=-2571.8531814374464 (Hartree) NormRD= 0.0005917100313 SCF= 20 Eeigen=-2571.8398614535945 (Hartree) NormRD= 0.0002098252116 SCF= 21 Eeigen=-2571.8320262827638 (Hartree) NormRD= 0.0000744530061 SCF= 22 Eeigen=-2571.8274238319027 (Hartree) NormRD= 0.0000264321576 SCF= 23 Eeigen=-2571.8247235629105 (Hartree) NormRD= 0.0000093878461 SCF= 24 Eeigen=-2571.8231407950561 (Hartree) NormRD= 0.0000033353836 SCF= 25 Eeigen=-2571.8222144799597 (Hartree) NormRD= 0.0000011853355 SCF= 26 Eeigen=-2571.8216728705866 (Hartree) NormRD= 0.0000004213339 SCF= 27 Eeigen=-2571.8213566158493 (Hartree) NormRD= 0.0000001497889 SCF= 28 Eeigen=-2571.8211722038236 (Hartree) NormRD= 0.0000000532578 SCF= 29 Eeigen=-2571.8210645350896 (Hartree) NormRD= 0.0000000189374 SCF= 30 Eeigen=-2571.8210021902755 (Hartree) NormRD= 0.0000000067342 SCF= 31 Eeigen=-2571.8209660093494 (Hartree) NormRD= 0.0000000023948 SCF= 32 Eeigen=-2571.8209450904660 (Hartree) NormRD= 0.0000000008516 SCF= 33 Eeigen=-2571.8209330319382 (Hartree) NormRD= 0.0000000003029 SCF= 34 Eeigen=-2571.8209268389710 (Hartree) NormRD= 0.0000000001304 SCF= 35 Eeigen=-2571.8209256914311 (Hartree) NormRD= 0.0000000001047 SCF= 36 Eeigen=-2571.8209255612769 (Hartree) NormRD= 0.0000000001019 SCF= 37 Eeigen=-2571.8209255446759 (Hartree) NormRD= 0.0000000001016 SCF= 38 Eeigen=-2571.8209255344836 (Hartree) NormRD= 0.0000000001014 SCF= 39 Eeigen=-2571.8209255243123 (Hartree) NormRD= 0.0000000001012 SCF= 40 Eeigen=-2571.8209255141733 (Hartree) NormRD= 0.0000000001009 SCF= 41 Eeigen=-2571.8209255040397 (Hartree) NormRD= 0.0000000001007 SCF= 42 Eeigen=-2571.8209254947110 (Hartree) NormRD= 0.0000000001005 SCF= 43 Eeigen=-2571.8209254845028 (Hartree) NormRD= 0.0000000001003 SCF= 44 Eeigen=-2571.8209254743483 (Hartree) NormRD= 0.0000000001001 SCF= 45 Eeigen=-2571.8209254642147 (Hartree) NormRD= 0.0000000000999 SCF= 46 Eeigen=-2571.8209254541057 (Hartree) NormRD= 0.0000000000997 SCF= 47 Eeigen=-2571.8209254440280 (Hartree) NormRD= 0.0000000000995 SCF= 48 Eeigen=-2571.8209254339645 (Hartree) NormRD= 0.0000000000993 SCF= 49 Eeigen=-2571.8209254247045 (Hartree) NormRD= 0.0000000000991 SCF= 50 Eeigen=-2571.8209254145727 (Hartree) NormRD= 0.0000000000989 SCF= 51 Eeigen=-2571.8209254044818 (Hartree) NormRD= 0.0000000000987 SCF= 52 Eeigen=-2571.8209253944246 (Hartree) NormRD= 0.0000000000985 SCF= 53 Eeigen=-2571.8209253843984 (Hartree) NormRD= 0.0000000000983 SCF= 54 Eeigen=-2571.8209253743985 (Hartree) NormRD= 0.0000000000981 SCF= 55 Eeigen=-2571.8209253652130 (Hartree) NormRD= 0.0000000000979 SCF= 56 Eeigen=-2571.8209253551440 (Hartree) NormRD= 0.0000000000977 SCF= 57 Eeigen=-2571.8209253451387 (Hartree) NormRD= 0.0000000000975 SCF= 58 Eeigen=-2571.8209253351342 (Hartree) NormRD= 0.0000000000973 SCF= 59 Eeigen=-2571.8209253251725 (Hartree) NormRD= 0.0000000000971 SCF= 60 Eeigen=-2571.8209253152418 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -766.0605617793217 n= 2 l= 0 -109.1889073907348 n= 2 l= 1 -97.7396286887849 n= 3 l= 0 -18.9174226900494 n= 3 l= 1 -15.1539946446146 n= 3 l= 2 -9.0534789106343 n= 4 l= 0 -2.5775199688537 n= 4 l= 1 -1.5544393844550 n= 4 l= 2 -0.1600636694377 n= 5 l= 0 -0.1485542272253 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2571.8209253152418 Ekin = 4436.3162485593293 EHart = 1751.4492511291583 Exc = -128.2003627126134 Eec = -10344.5524441652215 Etot = Ekin + EHart + Exc + Eec Etot = -4284.9873071893471 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.57755007230148 l mu 0 1 -0.15222874790502 l mu 0 2 -0.10602393446972 l mu 0 3 0.25584722185236 l mu 0 4 0.78910705265983 l mu 0 5 1.47872412597150 l mu 0 6 2.31399966612570 l mu 0 7 3.28637738393837 l mu 0 8 4.38784717465258 l mu 0 9 5.61092826445727 l mu 0 10 6.94979612780304 l mu 0 11 8.40227339832254 l mu 0 12 9.97106844222319 l mu 0 13 11.66226882159249 l mu 0 14 13.48168894518989 l mu 1 0 -1.55446554603045 l mu 1 1 -0.32925700642374 l mu 1 2 -0.01487455408152 l mu 1 3 0.37662550433506 l mu 1 4 0.93357323206887 l mu 1 5 1.64453157618348 l mu 1 6 2.50138892768943 l mu 1 7 3.49831258228023 l mu 1 8 4.63051079668450 l mu 1 9 5.89395072790873 l mu 1 10 7.28540992450118 l mu 1 11 8.80269252122444 l mu 1 12 10.44482490867912 l mu 1 13 12.21199506547210 l mu 1 14 14.10514402230659 l mu 2 0 -0.16006323209942 l mu 2 1 -0.10005095665441 l mu 2 2 0.17552945543703 l mu 2 3 0.61576432464133 l mu 2 4 1.20785835720857 l mu 2 5 1.94577823144120 l mu 2 6 2.82510944589406 l mu 2 7 3.84278361093029 l mu 2 8 4.99644454697830 l mu 2 9 6.28415145107998 l mu 2 10 7.70431021307774 l mu 2 11 9.25566741112107 l mu 2 12 10.93732940875290 l mu 2 13 12.74874055585993 l mu 2 14 14.68958230754111 l mu 3 0 0.03080318373037 l mu 3 1 0.30649734557201 l mu 3 2 0.73445489764056 l mu 3 3 1.30620053964001 l mu 3 4 2.01153628250488 l mu 3 5 2.83971474038942 l mu 3 6 3.78988572488465 l mu 3 7 4.87097007489605 l mu 3 8 6.09059628059385 l mu 3 9 7.44963814102193 l mu 3 10 8.94537299509333 l mu 3 11 10.57524487892213 l mu 3 12 12.33805600742620 l mu 3 13 14.23316378511108 l mu 3 14 16.25920532807528 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15