***************************************************** ***************************************************** 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 # # Cd_opt9.dat, Cd9a_1.pao # # # Cdfcc_opt9.dat, Cd9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cd9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cd9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 48 max.occupied.N 5 total.electron 48.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # 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 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.30 # 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 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 0.7 # default=1.0 pcc.ratio.origin 5.5 # 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 1200 # 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=-4707.7643564467180 (Hartree) NormRD=23635.3128331899643 SCF= 2 Eeigen=-3921.8809999589726 (Hartree) NormRD=22516.4403963213481 SCF= 3 Eeigen=-3831.5143773400077 (Hartree) NormRD=22432.9434200099749 SCF= 4 Eeigen=-3817.0531162371039 (Hartree) NormRD=7631.6416793692988 SCF= 5 Eeigen=-3556.3830762590487 (Hartree) NormRD=2329.4208269355349 SCF= 6 Eeigen=-3442.1098023718318 (Hartree) NormRD=796.6274510731126 SCF= 7 Eeigen=-3401.3542712993558 (Hartree) NormRD=272.7927064752513 SCF= 8 Eeigen=-3387.9591934801538 (Hartree) NormRD= 93.6550197804752 SCF= 9 Eeigen=-3382.1399643988798 (Hartree) NormRD= 32.3289982561296 SCF= 10 Eeigen=-3378.6671368516600 (Hartree) NormRD= 11.2259028450419 SCF= 11 Eeigen=-3376.5010019283650 (Hartree) NormRD= 3.9166125413849 SCF= 12 Eeigen=-3375.1755138906797 (Hartree) NormRD= 1.3714223410507 SCF= 13 Eeigen=-3374.3778811710081 (Hartree) NormRD= 0.4815506110758 SCF= 14 Eeigen=-3373.9040523378449 (Hartree) NormRD= 0.1694582995402 SCF= 15 Eeigen=-3373.6252390553545 (Hartree) NormRD= 0.0597375211457 SCF= 16 Eeigen=-3373.4622680285729 (Hartree) NormRD= 0.0210891145849 SCF= 17 Eeigen=-3373.3674348995391 (Hartree) NormRD= 0.0074540638348 SCF= 18 Eeigen=-3373.3124101916887 (Hartree) NormRD= 0.0026373678773 SCF= 19 Eeigen=-3373.2805390468534 (Hartree) NormRD= 0.0009339546569 SCF= 20 Eeigen=-3373.2620965566930 (Hartree) NormRD= 0.0003309816616 SCF= 21 Eeigen=-3373.2514293633694 (Hartree) NormRD= 0.0001173704880 SCF= 22 Eeigen=-3373.2452601590580 (Hartree) NormRD= 0.0000416438480 SCF= 23 Eeigen=-3373.2416920284973 (Hartree) NormRD= 0.0000147824030 SCF= 24 Eeigen=-3373.2396280207345 (Hartree) NormRD= 0.0000052494185 SCF= 25 Eeigen=-3373.2384338652446 (Hartree) NormRD= 0.0000018647589 SCF= 26 Eeigen=-3373.2377428772129 (Hartree) NormRD= 0.0000006626075 SCF= 27 Eeigen=-3373.2373430201887 (Hartree) NormRD= 0.0000002355002 SCF= 28 Eeigen=-3373.2371116703780 (Hartree) NormRD= 0.0000000837164 SCF= 29 Eeigen=-3373.2369778328398 (Hartree) NormRD= 0.0000000297645 SCF= 30 Eeigen=-3373.2369004235834 (Hartree) NormRD= 0.0000000105838 SCF= 31 Eeigen=-3373.2368556554702 (Hartree) NormRD= 0.0000000037638 SCF= 32 Eeigen=-3373.2368298130873 (Hartree) NormRD= 0.0000000013386 SCF= 33 Eeigen=-3373.2368148880023 (Hartree) NormRD= 0.0000000004761 SCF= 34 Eeigen=-3373.2368062776159 (Hartree) NormRD= 0.0000000001693 SCF= 35 Eeigen=-3373.2368039156127 (Hartree) NormRD= 0.0000000001105 SCF= 36 Eeigen=-3373.2368035964832 (Hartree) NormRD= 0.0000000001034 SCF= 37 Eeigen=-3373.2368035624572 (Hartree) NormRD= 0.0000000001027 SCF= 38 Eeigen=-3373.2368035529148 (Hartree) NormRD= 0.0000000001025 SCF= 39 Eeigen=-3373.2368035434183 (Hartree) NormRD= 0.0000000001023 SCF= 40 Eeigen=-3373.2368035339296 (Hartree) NormRD= 0.0000000001021 SCF= 41 Eeigen=-3373.2368035244440 (Hartree) NormRD= 0.0000000001019 SCF= 42 Eeigen=-3373.2368035149766 (Hartree) NormRD= 0.0000000001017 SCF= 43 Eeigen=-3373.2368035055183 (Hartree) NormRD= 0.0000000001015 SCF= 44 Eeigen=-3373.2368034960382 (Hartree) NormRD= 0.0000000001013 SCF= 45 Eeigen=-3373.2368034865985 (Hartree) NormRD= 0.0000000001011 SCF= 46 Eeigen=-3373.2368034771453 (Hartree) NormRD= 0.0000000001008 SCF= 47 Eeigen=-3373.2368034677215 (Hartree) NormRD= 0.0000000001006 SCF= 48 Eeigen=-3373.2368034582873 (Hartree) NormRD= 0.0000000001004 SCF= 49 Eeigen=-3373.2368034489014 (Hartree) NormRD= 0.0000000001002 SCF= 50 Eeigen=-3373.2368034394790 (Hartree) NormRD= 0.0000000001000 SCF= 51 Eeigen=-3373.2368034300916 (Hartree) NormRD= 0.0000000000998 SCF= 52 Eeigen=-3373.2368034207243 (Hartree) NormRD= 0.0000000000996 SCF= 53 Eeigen=-3373.2368034113597 (Hartree) NormRD= 0.0000000000994 SCF= 54 Eeigen=-3373.2368034020033 (Hartree) NormRD= 0.0000000000992 SCF= 55 Eeigen=-3373.2368033926323 (Hartree) NormRD= 0.0000000000990 SCF= 56 Eeigen=-3373.2368033833086 (Hartree) NormRD= 0.0000000000988 SCF= 57 Eeigen=-3373.2368033739749 (Hartree) NormRD= 0.0000000000986 SCF= 58 Eeigen=-3373.2368033646562 (Hartree) NormRD= 0.0000000000984 SCF= 59 Eeigen=-3373.2368033553480 (Hartree) NormRD= 0.0000000000982 SCF= 60 Eeigen=-3373.2368033460425 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -973.7001099236236 n= 2 l= 0 -144.5603964664057 n= 2 l= 1 -129.7603387226654 n= 3 l= 0 -26.9424338388792 n= 3 l= 1 -22.0806942715666 n= 3 l= 2 -14.4562582412070 n= 4 l= 0 -3.8860141381093 n= 4 l= 1 -2.4577296996197 n= 4 l= 2 -0.4291983982711 n= 5 l= 0 -0.2058760270576 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3373.2368033460425 Ekin = 5841.0821520854861 EHart = 2266.4332600815028 Exc = -153.7752544247374 Eec = -13547.4236159834163 Etot = Ekin + EHart + Exc + Eec Etot = -5593.6834582411648 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.20587615231206 l mu 0 1 -0.12692854699917 l mu 0 2 0.21283786974993 l mu 0 3 0.70522230036322 l mu 0 4 1.31060510230951 l mu 0 5 1.98066294821676 l mu 0 6 2.74398934479605 l mu 0 7 3.67233246058901 l mu 0 8 4.76278548690591 l mu 0 9 5.98344496197598 l mu 0 10 7.31555798249328 l mu 0 11 8.76201759377996 l mu 0 12 10.33665142475212 l mu 0 13 12.04534675588318 l mu 0 14 13.88323435973605 l mu 1 0 -0.35723927019385 l mu 1 1 -0.03165423028376 l mu 1 2 0.34282565186725 l mu 1 3 0.87498942016716 l mu 1 4 1.54515146310854 l mu 1 5 2.33321422635378 l mu 1 6 3.23080033762426 l mu 1 7 4.24485303556300 l mu 1 8 5.38459637700217 l mu 1 9 6.65128594857062 l mu 1 10 8.04335119863512 l mu 1 11 9.56147369647024 l mu 1 12 11.20669321845564 l mu 1 13 12.97858145246988 l mu 1 14 14.87660351116024 l mu 2 0 -0.42916709042096 l mu 2 1 -0.11473280225234 l mu 2 2 0.13829949647378 l mu 2 3 0.55039564473323 l mu 2 4 1.11571646694535 l mu 2 5 1.82806510585314 l mu 2 6 2.68262122559020 l mu 2 7 3.67583619022503 l mu 2 8 4.80516570644903 l mu 2 9 6.06870264512005 l mu 2 10 7.46507058921606 l mu 2 11 8.99336821383873 l mu 2 12 10.65308883684631 l mu 2 13 12.44400917304302 l mu 2 14 14.36604992556206 l mu 3 0 0.04340910735826 l mu 3 1 0.32489325052911 l mu 3 2 0.75604051500359 l mu 3 3 1.34199419296135 l mu 3 4 2.07893344818482 l mu 3 5 2.95746290582362 l mu 3 6 3.96602353735823 l mu 3 7 5.09673632288500 l mu 3 8 6.34668429383645 l mu 3 9 7.71639654630115 l mu 3 10 9.20956218907766 l mu 3 11 10.83135787286945 l mu 3 12 12.58425081053658 l mu 3 13 14.46712702534465 l mu 3 14 16.47812788122138 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15