***************************************************** ***************************************************** 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 3 # # Ca_opt.dat, Ca13a_1.pao # # # Cafcc_opt.dat, Ca13b_1.pao # # # CaO_opt.dat, Ca13c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ca13.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ca13.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 20 max.occupied.N 4 total.electron 20.0 valence.electron 10.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 7 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 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 2.20 # 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 0.06 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 13.0 # 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 2200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-403.9101789060604 (Hartree) NormRD= 0.9636080756590 SCF= 2 Eeigen=-404.4146517700249 (Hartree) NormRD= 1.1144568023819 SCF= 3 Eeigen=-404.4166632456025 (Hartree) NormRD= 1.1131919964055 SCF= 4 Eeigen=-404.6462180064142 (Hartree) NormRD= 0.0429220245774 SCF= 5 Eeigen=-404.1990781804592 (Hartree) NormRD= 0.0014915160393 SCF= 6 Eeigen=-404.2926554714091 (Hartree) NormRD= 0.0000663447430 SCF= 7 Eeigen=-404.2460504316720 (Hartree) NormRD= 0.0000024114264 SCF= 8 Eeigen=-404.2593622206945 (Hartree) NormRD= 0.0000001815901 SCF= 9 Eeigen=-404.2539113534576 (Hartree) NormRD= 0.0000000113592 SCF= 10 Eeigen=-404.2556386110415 (Hartree) NormRD= 0.0000000014551 SCF= 11 Eeigen=-404.2549781857979 (Hartree) NormRD= 0.0000000001498 SCF= 12 Eeigen=-404.2551967837827 (Hartree) NormRD= 0.0000000000197 SCF= 13 Eeigen=-404.2551846403131 (Hartree) NormRD= 0.0000000000126 SCF= 14 Eeigen=-404.2551844490931 (Hartree) NormRD= 0.0000000000125 SCF= 15 Eeigen=-404.2551843684235 (Hartree) NormRD= 0.0000000000125 SCF= 16 Eeigen=-404.2551842878879 (Hartree) NormRD= 0.0000000000124 SCF= 17 Eeigen=-404.2551842074817 (Hartree) NormRD= 0.0000000000124 SCF= 18 Eeigen=-404.2551841272150 (Hartree) NormRD= 0.0000000000123 SCF= 19 Eeigen=-404.2551840470819 (Hartree) NormRD= 0.0000000000123 SCF= 20 Eeigen=-404.2551839670853 (Hartree) NormRD= 0.0000000000122 SCF= 21 Eeigen=-404.2551838872178 (Hartree) NormRD= 0.0000000000122 SCF= 22 Eeigen=-404.2551838074870 (Hartree) NormRD= 0.0000000000122 SCF= 23 Eeigen=-404.2551837278872 (Hartree) NormRD= 0.0000000000121 SCF= 24 Eeigen=-404.2551836484164 (Hartree) NormRD= 0.0000000000121 SCF= 25 Eeigen=-404.2551835690795 (Hartree) NormRD= 0.0000000000120 SCF= 26 Eeigen=-404.2551834898792 (Hartree) NormRD= 0.0000000000120 SCF= 27 Eeigen=-404.2551834108102 (Hartree) NormRD= 0.0000000000120 SCF= 28 Eeigen=-404.2551833318736 (Hartree) NormRD= 0.0000000000119 SCF= 29 Eeigen=-404.2551832530685 (Hartree) NormRD= 0.0000000000119 SCF= 30 Eeigen=-404.2551831743950 (Hartree) NormRD= 0.0000000000118 SCF= 31 Eeigen=-404.2551830958533 (Hartree) NormRD= 0.0000000000118 SCF= 32 Eeigen=-404.2551830174409 (Hartree) NormRD= 0.0000000000118 SCF= 33 Eeigen=-404.2551829391599 (Hartree) NormRD= 0.0000000000117 SCF= 34 Eeigen=-404.2551828610111 (Hartree) NormRD= 0.0000000000117 SCF= 35 Eeigen=-404.2551827829930 (Hartree) NormRD= 0.0000000000116 SCF= 36 Eeigen=-404.2551827051047 (Hartree) NormRD= 0.0000000000116 SCF= 37 Eeigen=-404.2551826273500 (Hartree) NormRD= 0.0000000000116 SCF= 38 Eeigen=-404.2551825497254 (Hartree) NormRD= 0.0000000000115 SCF= 39 Eeigen=-404.2551824722275 (Hartree) NormRD= 0.0000000000115 SCF= 40 Eeigen=-404.2551823948563 (Hartree) NormRD= 0.0000000000115 SCF= 41 Eeigen=-404.2551823176199 (Hartree) NormRD= 0.0000000000114 SCF= 42 Eeigen=-404.2551822405082 (Hartree) NormRD= 0.0000000000114 SCF= 43 Eeigen=-404.2551821635253 (Hartree) NormRD= 0.0000000000113 SCF= 44 Eeigen=-404.2551820866688 (Hartree) NormRD= 0.0000000000113 SCF= 45 Eeigen=-404.2551820099480 (Hartree) NormRD= 0.0000000000113 SCF= 46 Eeigen=-404.2551819333487 (Hartree) NormRD= 0.0000000000112 SCF= 47 Eeigen=-404.2551818568775 (Hartree) NormRD= 0.0000000000112 SCF= 48 Eeigen=-404.2551817805336 (Hartree) NormRD= 0.0000000000112 SCF= 49 Eeigen=-404.2551817043171 (Hartree) NormRD= 0.0000000000111 SCF= 50 Eeigen=-404.2551816282275 (Hartree) NormRD= 0.0000000000111 SCF= 51 Eeigen=-404.2551815522658 (Hartree) NormRD= 0.0000000000110 SCF= 52 Eeigen=-404.2551814764306 (Hartree) NormRD= 0.0000000000110 SCF= 53 Eeigen=-404.2551814007268 (Hartree) NormRD= 0.0000000000110 SCF= 54 Eeigen=-404.2551813251511 (Hartree) NormRD= 0.0000000000109 SCF= 55 Eeigen=-404.2551812496983 (Hartree) NormRD= 0.0000000000109 SCF= 56 Eeigen=-404.2551811743695 (Hartree) NormRD= 0.0000000000109 SCF= 57 Eeigen=-404.2551810991672 (Hartree) NormRD= 0.0000000000108 SCF= 58 Eeigen=-404.2551810240891 (Hartree) NormRD= 0.0000000000108 SCF= 59 Eeigen=-404.2551809491354 (Hartree) NormRD= 0.0000000000107 SCF= 60 Eeigen=-404.2551808743082 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -145.0582612950280 n= 2 l= 0 -15.2202385542273 n= 2 l= 1 -12.2986326539085 n= 3 l= 0 -1.7292822481245 n= 3 l= 1 -1.0286517676824 n= 4 l= 0 -0.1379550750017 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -404.2551808743082 Ekin = 685.0282888164400 EHart = 286.4887426671684 Exc = -35.9700067375180 Eec = -1615.8033937251384 Etot = Ekin + EHart + Exc + Eec Etot = -680.2563689790480 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.72930242213411 l mu 0 1 -0.13914517658967 l mu 0 2 0.02825398939391 l mu 0 3 0.19492629945511 l mu 0 4 0.43685285011840 l mu 0 5 0.75208555527571 l mu 0 6 1.13684493516666 l mu 0 7 1.58880753777778 l mu 0 8 2.10620380471855 l mu 0 9 2.68707154446821 l mu 0 10 3.32948463488060 l mu 0 11 4.03193345185740 l mu 0 12 4.79326462553113 l mu 0 13 5.61236026167437 l mu 0 14 6.48800868298690 l mu 1 0 -1.02865483388908 l mu 1 1 -0.05035567461227 l mu 1 2 0.07294536730204 l mu 1 3 0.25512855000980 l mu 1 4 0.50801796236224 l mu 1 5 0.83010175712993 l mu 1 6 1.21962583663540 l mu 1 7 1.67486716968743 l mu 1 8 2.19469845676335 l mu 1 9 2.77787500082497 l mu 1 10 3.42310437667173 l mu 1 11 4.12962024840640 l mu 1 12 4.89732262573123 l mu 1 13 5.72638417745188 l mu 1 14 6.61679308285299 l mu 2 0 -0.07095720799096 l mu 2 1 0.04876696439530 l mu 2 2 0.17900449586557 l mu 2 3 0.38029555121704 l mu 2 4 0.64992314037377 l mu 2 5 0.98198800444415 l mu 2 6 1.37618495036966 l mu 2 7 1.83287842321927 l mu 2 8 2.35277217386985 l mu 2 9 2.93628645843916 l mu 2 10 3.58305789788162 l mu 2 11 4.29257420722248 l mu 2 12 5.06481598213673 l mu 2 13 5.90015128407660 l mu 2 14 6.79882084541882 l mu 3 0 0.09746991988620 l mu 3 1 0.24044918624649 l mu 3 2 0.44582264140980 l mu 3 3 0.71351309517075 l mu 3 4 1.03556884680504 l mu 3 5 1.41285545987144 l mu 3 6 1.84866440578839 l mu 3 7 2.34536034787269 l mu 3 8 2.90340053925177 l mu 3 9 3.52213600735802 l mu 3 10 4.20151886501626 l mu 3 11 4.94228890442805 l mu 3 12 5.74498533138233 l mu 3 13 6.60947401908297 l mu 3 14 7.53539482281969 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15