***************************************************** ***************************************************** 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 # # Dy_opt10.dat, Dy10a_1.pao # # # Dyfcc_opt10.dat, Dy10b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Dy10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Dy10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 66 max.occupied.N 6 total.electron 66.0 valence.electron 20.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # 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 0.700 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.50 # 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 0.3 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # 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 3000 # 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=-8473.0484277910655 (Hartree) NormRD=101700.8750565346418 SCF= 2 Eeigen=-8197.1376452661334 (Hartree) NormRD=97130.3672855821205 SCF= 3 Eeigen=-8187.1516342817376 (Hartree) NormRD=92572.4133507544029 SCF= 4 Eeigen=-8291.4021540553840 (Hartree) NormRD=23121.4350262052940 SCF= 5 Eeigen=-7578.2830648718045 (Hartree) NormRD=2482.2520648713808 SCF= 6 Eeigen=-7546.4204954058596 (Hartree) NormRD=204.6688337965483 SCF= 7 Eeigen=-7444.2369029643614 (Hartree) NormRD= 48.6579092492137 SCF= 8 Eeigen=-8057.8065298888932 (Hartree) NormRD= 71.2772305177587 SCF= 9 Eeigen=-7753.8590407957845 (Hartree) NormRD= 12.3209792072892 SCF= 10 Eeigen=-7573.6773304516864 (Hartree) NormRD= 2.2928568586569 SCF= 11 Eeigen=-7506.2844417194192 (Hartree) NormRD= 1.0232693037995 SCF= 12 Eeigen=-7497.2792981235889 (Hartree) NormRD= 0.1670430682807 SCF= 13 Eeigen=-7473.5157708827628 (Hartree) NormRD= 26.0227547212001 SCF= 14 Eeigen=-7477.0342564284347 (Hartree) NormRD= 0.1878981767336 SCF= 15 Eeigen=-7477.2189286457824 (Hartree) NormRD= 0.1802691408505 SCF= 16 Eeigen=-7481.6677041061257 (Hartree) NormRD= 0.0497149160013 SCF= 17 Eeigen=-7484.5424621800630 (Hartree) NormRD= 0.0096324421443 SCF= 18 Eeigen=-7485.6921313131561 (Hartree) NormRD= 0.0022198258167 SCF= 19 Eeigen=-7485.9096738484950 (Hartree) NormRD= 0.0008509910427 SCF= 20 Eeigen=-7485.7208888938840 (Hartree) NormRD= 0.0002834429920 SCF= 21 Eeigen=-7485.5774167223217 (Hartree) NormRD= 0.0000454544072 SCF= 22 Eeigen=-7485.5631349931673 (Hartree) NormRD= 0.0000045762946 SCF= 23 Eeigen=-7485.5518111103138 (Hartree) NormRD= 0.0000007555570 SCF= 24 Eeigen=-7485.5928627406411 (Hartree) NormRD= 0.0000008051476 SCF= 25 Eeigen=-7485.5638687496548 (Hartree) NormRD= 0.0000001295276 SCF= 26 Eeigen=-7485.5781005341187 (Hartree) NormRD= 0.0000000453438 SCF= 27 Eeigen=-7485.5670420881806 (Hartree) NormRD= 0.0000000870245 SCF= 28 Eeigen=-7485.5735541460917 (Hartree) NormRD= 0.0000000030664 SCF= 29 Eeigen=-7485.5746945291712 (Hartree) NormRD= 0.0000000007344 SCF= 30 Eeigen=-7485.5750332629996 (Hartree) NormRD= 0.0000000003725 SCF= 31 Eeigen=-7485.5751220566617 (Hartree) NormRD= 0.0000000002412 SCF= 32 Eeigen=-7485.5751537117731 (Hartree) NormRD= 0.0000000002091 SCF= 33 Eeigen=-7485.5751648780506 (Hartree) NormRD= 0.0000000001999 SCF= 34 Eeigen=-7485.5751662758585 (Hartree) NormRD= 0.0000000001985 SCF= 35 Eeigen=-7485.5751666242459 (Hartree) NormRD= 0.0000000001981 SCF= 36 Eeigen=-7485.5751669723659 (Hartree) NormRD= 0.0000000001977 SCF= 37 Eeigen=-7485.5751673202994 (Hartree) NormRD= 0.0000000001974 SCF= 38 Eeigen=-7485.5751676680675 (Hartree) NormRD= 0.0000000001970 SCF= 39 Eeigen=-7485.5751680155654 (Hartree) NormRD= 0.0000000001967 SCF= 40 Eeigen=-7485.5751683627950 (Hartree) NormRD= 0.0000000001963 SCF= 41 Eeigen=-7485.5751687098500 (Hartree) NormRD= 0.0000000001959 SCF= 42 Eeigen=-7485.5751690566140 (Hartree) NormRD= 0.0000000001956 SCF= 43 Eeigen=-7485.5751694031524 (Hartree) NormRD= 0.0000000001952 SCF= 44 Eeigen=-7485.5751697494534 (Hartree) NormRD= 0.0000000001949 SCF= 45 Eeigen=-7485.5751700955625 (Hartree) NormRD= 0.0000000001945 SCF= 46 Eeigen=-7485.5751704415343 (Hartree) NormRD= 0.0000000001941 SCF= 47 Eeigen=-7485.5751707871950 (Hartree) NormRD= 0.0000000001938 SCF= 48 Eeigen=-7485.5751711325711 (Hartree) NormRD= 0.0000000001934 SCF= 49 Eeigen=-7485.5751714777543 (Hartree) NormRD= 0.0000000001931 SCF= 50 Eeigen=-7485.5751718227384 (Hartree) NormRD= 0.0000000001927 SCF= 51 Eeigen=-7485.5751721675770 (Hartree) NormRD= 0.0000000001924 SCF= 52 Eeigen=-7485.5751725120563 (Hartree) NormRD= 0.0000000001920 SCF= 53 Eeigen=-7485.5751728563691 (Hartree) NormRD= 0.0000000001917 SCF= 54 Eeigen=-7485.5751732004055 (Hartree) NormRD= 0.0000000001913 SCF= 55 Eeigen=-7485.5751735443037 (Hartree) NormRD= 0.0000000001910 SCF= 56 Eeigen=-7485.5751738879635 (Hartree) NormRD= 0.0000000001906 SCF= 57 Eeigen=-7485.5751742313505 (Hartree) NormRD= 0.0000000001903 SCF= 58 Eeigen=-7485.5751745744583 (Hartree) NormRD= 0.0000000001899 SCF= 59 Eeigen=-7485.5751749174224 (Hartree) NormRD= 0.0000000001896 SCF= 60 Eeigen=-7485.5751752601964 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1968.8234913206184 n= 2 l= 0 -327.8183422837412 n= 2 l= 1 -291.0213683748451 n= 3 l= 0 -72.9668336852557 n= 3 l= 1 -61.6574926885766 n= 3 l= 2 -47.0653450451510 n= 4 l= 0 -14.4253448788638 n= 4 l= 1 -10.6989682632913 n= 4 l= 2 -5.6115133631247 n= 4 l= 3 -0.1087844671623 n= 5 l= 0 -1.7875193625169 n= 5 l= 1 -0.9241109803377 n= 6 l= 0 -0.1320208007602 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -7485.5751752601964 Ekin = 13213.2049854237030 EHart = 4746.9521858676799 Exc = -261.3622131751156 Eec = -29852.9821005277045 Etot = Ekin + EHart + Exc + Eec Etot = -12154.1871424114361 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.78754127569418 l mu 0 1 -0.13325455979304 l mu 0 2 -0.10876267279463 l mu 0 3 0.19223946520886 l mu 0 4 0.63619933164258 l mu 0 5 1.20831402543523 l mu 0 6 1.90094576388394 l mu 0 7 2.70777767054747 l mu 0 8 3.62353976558691 l mu 0 9 4.64292195226698 l mu 0 10 5.75975677132685 l mu 0 11 6.96804336069616 l mu 0 12 8.26367882940250 l mu 0 13 9.64598120610941 l mu 0 14 11.11833407780303 l mu 1 0 -0.92412021314453 l mu 1 1 -0.28580149211613 l mu 1 2 -0.02111492178773 l mu 1 3 0.30882922155679 l mu 1 4 0.77541990999939 l mu 1 5 1.36721068585501 l mu 1 6 2.07716497849922 l mu 1 7 2.89966440049051 l mu 1 8 3.83010215866317 l mu 1 9 4.86497023008893 l mu 1 10 6.00109186188801 l mu 1 11 7.23605356667478 l mu 1 12 8.56910816745762 l mu 1 13 10.00106086993673 l mu 1 14 11.53333318895407 l mu 2 0 -0.50071051198256 l mu 2 1 -0.09677325125449 l mu 2 2 0.15209300073859 l mu 2 3 0.53441774598240 l mu 2 4 1.03635329058424 l mu 2 5 1.65430190976734 l mu 2 6 2.38447549439705 l mu 2 7 3.22373172745118 l mu 2 8 4.16930485533491 l mu 2 9 5.22012799917221 l mu 2 10 6.37633191130441 l mu 2 11 7.63791615019692 l mu 2 12 9.00450410707513 l mu 2 13 10.47555832426533 l mu 2 14 12.05037631718006 l mu 3 0 -0.10878463493427 l mu 3 1 -0.02332946611762 l mu 3 2 0.19290650485881 l mu 3 3 0.53697264652026 l mu 3 4 1.00432496251959 l mu 3 5 1.60003856155423 l mu 3 6 2.32024309775005 l mu 3 7 3.15852145570167 l mu 3 8 4.10658522525931 l mu 3 9 5.15551241881123 l mu 3 10 6.29785364785239 l mu 3 11 7.53266688025914 l mu 3 12 8.86839815897069 l mu 3 13 10.31646566047754 l mu 3 14 11.88208745538016 l mu 4 0 0.11080976985309 l mu 4 1 0.38963320624462 l mu 4 2 0.78743884986031 l mu 4 3 1.29199458507421 l mu 4 4 1.90348385204681 l mu 4 5 2.61781673877673 l mu 4 6 3.42858684596173 l mu 4 7 4.33526707673748 l mu 4 8 5.34487024491710 l mu 4 9 6.46307779837788 l mu 4 10 7.69010320048149 l mu 4 11 9.02531921320616 l mu 4 12 10.46984708680304 l mu 4 13 12.02454032660525 l mu 4 14 13.68828676189813 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15