***************************************************** ***************************************************** 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 # # Mn_opt.dat, Mn8.0opt1.pao # # # Mn2_opt.dat, a part of Mn8.0opt2.pao # # # MnO_opt.dat, a part of Mn8.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Mn8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Mn8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 25 max.occupied.N 4 total.electron 25.0 valence.electron 15.0 # # 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 10000 # 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 0.500 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-12 # 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 2 # default=0 local.cutoff 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -3.0 # default=-3.0 (Hartree) log.deri.MaxE 3.0 # default= 2.0 (Hartree) log.deri.num 60 # 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 0.05 # 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 8.0 # 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 3000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-690.2021449690504 (Hartree) NormRD= 3.6892011023898 SCF= 2 Eeigen=-690.4503339338529 (Hartree) NormRD= 3.9419282857074 SCF= 3 Eeigen=-690.4452670976771 (Hartree) NormRD= 3.9373737372122 SCF= 4 Eeigen=-685.2984236113847 (Hartree) NormRD= 0.9609883204608 SCF= 5 Eeigen=-686.3737956117315 (Hartree) NormRD= 0.2372249473249 SCF= 6 Eeigen=-685.5059965355348 (Hartree) NormRD= 0.0565281865300 SCF= 7 Eeigen=-685.7132294077219 (Hartree) NormRD= 0.0139292685990 SCF= 8 Eeigen=-685.5540108294391 (Hartree) NormRD= 0.0033479899697 SCF= 9 Eeigen=-685.5946996537316 (Hartree) NormRD= 0.0008260777977 SCF= 10 Eeigen=-685.5651841137193 (Hartree) NormRD= 0.0002000505970 SCF= 11 Eeigen=-685.5731945854633 (Hartree) NormRD= 0.0000494202257 SCF= 12 Eeigen=-685.5677311118487 (Hartree) NormRD= 0.0000120390605 SCF= 13 Eeigen=-685.5693156465317 (Hartree) NormRD= 0.0000029768858 SCF= 14 Eeigen=-685.5683106255432 (Hartree) NormRD= 0.0000007284651 SCF= 15 Eeigen=-685.5686270795856 (Hartree) NormRD= 0.0000001802593 SCF= 16 Eeigen=-685.5684444691705 (Hartree) NormRD= 0.0000000442625 SCF= 17 Eeigen=-685.5685087236529 (Hartree) NormRD= 0.0000000109597 SCF= 18 Eeigen=-685.5684763054245 (Hartree) NormRD= 0.0000000026983 SCF= 19 Eeigen=-685.5684896909355 (Hartree) NormRD= 0.0000000006685 SCF= 20 Eeigen=-685.5684841851652 (Hartree) NormRD= 0.0000000001649 SCF= 21 Eeigen=-685.5684861175046 (Hartree) NormRD= 0.0000000000728 SCF= 22 Eeigen=-685.5684861602966 (Hartree) NormRD= 0.0000000000649 SCF= 23 Eeigen=-685.5684861632070 (Hartree) NormRD= 0.0000000000644 SCF= 24 Eeigen=-685.5684861639317 (Hartree) NormRD= 0.0000000000643 SCF= 25 Eeigen=-685.5684861646533 (Hartree) NormRD= 0.0000000000642 SCF= 26 Eeigen=-685.5684861653697 (Hartree) NormRD= 0.0000000000640 SCF= 27 Eeigen=-685.5684861660880 (Hartree) NormRD= 0.0000000000639 SCF= 28 Eeigen=-685.5684861668057 (Hartree) NormRD= 0.0000000000638 SCF= 29 Eeigen=-685.5684861675230 (Hartree) NormRD= 0.0000000000636 SCF= 30 Eeigen=-685.5684861682362 (Hartree) NormRD= 0.0000000000635 SCF= 31 Eeigen=-685.5684861689545 (Hartree) NormRD= 0.0000000000634 SCF= 32 Eeigen=-685.5684861696708 (Hartree) NormRD= 0.0000000000633 SCF= 33 Eeigen=-685.5684861703833 (Hartree) NormRD= 0.0000000000631 SCF= 34 Eeigen=-685.5684861710965 (Hartree) NormRD= 0.0000000000630 SCF= 35 Eeigen=-685.5684861718040 (Hartree) NormRD= 0.0000000000629 SCF= 36 Eeigen=-685.5684861725159 (Hartree) NormRD= 0.0000000000628 SCF= 37 Eeigen=-685.5684861732263 (Hartree) NormRD= 0.0000000000626 SCF= 38 Eeigen=-685.5684861739359 (Hartree) NormRD= 0.0000000000625 SCF= 39 Eeigen=-685.5684861746415 (Hartree) NormRD= 0.0000000000624 SCF= 40 Eeigen=-685.5684861753514 (Hartree) NormRD= 0.0000000000623 SCF= 41 Eeigen=-685.5684861760566 (Hartree) NormRD= 0.0000000000621 SCF= 42 Eeigen=-685.5684861767633 (Hartree) NormRD= 0.0000000000620 SCF= 43 Eeigen=-685.5684861774707 (Hartree) NormRD= 0.0000000000619 SCF= 44 Eeigen=-685.5684861781772 (Hartree) NormRD= 0.0000000000618 SCF= 45 Eeigen=-685.5684861788801 (Hartree) NormRD= 0.0000000000616 SCF= 46 Eeigen=-685.5684861795822 (Hartree) NormRD= 0.0000000000615 SCF= 47 Eeigen=-685.5684861802797 (Hartree) NormRD= 0.0000000000614 SCF= 48 Eeigen=-685.5684861809832 (Hartree) NormRD= 0.0000000000613 SCF= 49 Eeigen=-685.5684861816898 (Hartree) NormRD= 0.0000000000611 SCF= 50 Eeigen=-685.5684861823861 (Hartree) NormRD= 0.0000000000610 SCF= 51 Eeigen=-685.5684861830903 (Hartree) NormRD= 0.0000000000609 SCF= 52 Eeigen=-685.5684861837873 (Hartree) NormRD= 0.0000000000608 SCF= 53 Eeigen=-685.5684861844836 (Hartree) NormRD= 0.0000000000606 SCF= 54 Eeigen=-685.5684861851781 (Hartree) NormRD= 0.0000000000605 SCF= 55 Eeigen=-685.5684861858768 (Hartree) NormRD= 0.0000000000604 SCF= 56 Eeigen=-685.5684861865736 (Hartree) NormRD= 0.0000000000603 SCF= 57 Eeigen=-685.5684861872671 (Hartree) NormRD= 0.0000000000602 SCF= 58 Eeigen=-685.5684861879582 (Hartree) NormRD= 0.0000000000600 SCF= 59 Eeigen=-685.5684861886541 (Hartree) NormRD= 0.0000000000599 SCF= 60 Eeigen=-685.5684861893462 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -236.1207284135663 n= 2 l= 0 -27.3153417936889 n= 2 l= 1 -23.1439596073144 n= 3 l= 0 -3.1451542274114 n= 3 l= 1 -1.9969063448411 n= 3 l= 2 -0.2402790118268 n= 4 l= 0 -0.1797232739730 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -685.5684861893462 Ekin = 1171.5836759876481 EHart = 487.8404567128637 Exc = -51.9470621176571 Eec = -2765.6217861739183 Etot = Ekin + EHart + Exc + Eec Etot = -1158.1447155910635 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.14525029804905 l mu 0 1 -0.18120319408568 l mu 0 2 0.16161217300976 l mu 0 3 0.64323411610651 l mu 0 4 1.33048822016512 l mu 0 5 2.20985915689517 l mu 0 6 3.27320967099035 l mu 0 7 4.51416878962242 l mu 0 8 5.92714445796252 l mu 0 9 7.50709030499148 l mu 0 10 9.24901353231245 l mu 0 11 11.14774627421339 l mu 0 12 13.19821862172276 l mu 0 13 15.39625081739035 l mu 0 14 17.73963227711901 l mu 1 0 -1.99691120031492 l mu 1 1 -0.03001210321647 l mu 1 2 0.27515562719621 l mu 1 3 0.78264062907608 l mu 1 4 1.48477896133660 l mu 1 5 2.37367929777137 l mu 1 6 3.44244012051149 l mu 1 7 4.68590241840562 l mu 1 8 6.09962919636461 l mu 1 9 7.68000528397015 l mu 1 10 9.42405712745455 l mu 1 11 11.32931913137129 l mu 1 12 13.39397682925257 l mu 1 13 15.61717079237301 l mu 1 14 17.99915667972986 l mu 2 0 -0.24021710846828 l mu 2 1 0.15279631428765 l mu 2 2 0.50915555930722 l mu 2 3 1.05635296253083 l mu 2 4 1.77611496723467 l mu 2 5 2.66749236450719 l mu 2 6 3.72998217482024 l mu 2 7 4.96332938682443 l mu 2 8 6.36694852684401 l mu 2 9 7.94053038349835 l mu 2 10 9.68415477938761 l mu 2 11 11.59791732352880 l mu 2 12 13.68169253414685 l mu 2 13 15.93514403912852 l mu 2 14 18.35777274483289 l mu 3 0 0.28884642737223 l mu 3 1 0.69012364031090 l mu 3 2 1.24680678318984 l mu 3 3 1.94842664830554 l mu 3 4 2.79845704240206 l mu 3 5 3.80468951710008 l mu 3 6 4.97314513426557 l mu 3 7 6.30726138376399 l mu 3 8 7.80976821514437 l mu 3 9 9.48290071550672 l mu 3 10 11.32786658368940 l mu 3 11 13.34487276469128 l mu 3 12 15.53338821002665 l mu 3 13 17.89228252623217 l mu 3 14 20.41995203598319 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15