***************************************************** ***************************************************** 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 # # Sc_opt.dat, Sc7a_1.pao # # # Scfcc_opt.dat, Sc7b_1.pao # # # Sc2_opt.dat, Sc7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sc7.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sc7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 21 max.occupied.N 4 total.electron 21.0 valence.electron 11.0 # # 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 7 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 7.0 # 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=-457.9473316977772 (Hartree) NormRD= 1.0961002891346 SCF= 2 Eeigen=-458.4157341510829 (Hartree) NormRD= 1.2465312318488 SCF= 3 Eeigen=-458.4111559345568 (Hartree) NormRD= 1.2452238603446 SCF= 4 Eeigen=-452.9706434513131 (Hartree) NormRD= 0.0515438703702 SCF= 5 Eeigen=-455.3945566824830 (Hartree) NormRD= 0.0065516495090 SCF= 6 Eeigen=-453.8349184832338 (Hartree) NormRD= 0.0012816172895 SCF= 7 Eeigen=-454.7260753473644 (Hartree) NormRD= 0.0004437763830 SCF= 8 Eeigen=-454.2013634813375 (Hartree) NormRD= 0.0001489471594 SCF= 9 Eeigen=-454.5082632803488 (Hartree) NormRD= 0.0000513392446 SCF= 10 Eeigen=-454.3282960612216 (Hartree) NormRD= 0.0000176100669 SCF= 11 Eeigen=-454.4337068247470 (Hartree) NormRD= 0.0000060464498 SCF= 12 Eeigen=-454.3719234090669 (Hartree) NormRD= 0.0000020765131 SCF= 13 Eeigen=-454.4081209653515 (Hartree) NormRD= 0.0000007128831 SCF= 14 Eeigen=-454.3869079969653 (Hartree) NormRD= 0.0000002448060 SCF= 15 Eeigen=-454.3993373571614 (Hartree) NormRD= 0.0000000840511 SCF= 16 Eeigen=-454.3920538158357 (Hartree) NormRD= 0.0000000288613 SCF= 17 Eeigen=-454.3963216891678 (Hartree) NormRD= 0.0000000099097 SCF= 18 Eeigen=-454.3938208066559 (Hartree) NormRD= 0.0000000034027 SCF= 19 Eeigen=-454.3952862524153 (Hartree) NormRD= 0.0000000011684 SCF= 20 Eeigen=-454.3944275385100 (Hartree) NormRD= 0.0000000004012 SCF= 21 Eeigen=-454.3949307214907 (Hartree) NormRD= 0.0000000001377 SCF= 22 Eeigen=-454.3948124346105 (Hartree) NormRD= 0.0000000000182 SCF= 23 Eeigen=-454.3948065077007 (Hartree) NormRD= 0.0000000000152 SCF= 24 Eeigen=-454.3948063854255 (Hartree) NormRD= 0.0000000000151 SCF= 25 Eeigen=-454.3948062633592 (Hartree) NormRD= 0.0000000000151 SCF= 26 Eeigen=-454.3948061415350 (Hartree) NormRD= 0.0000000000150 SCF= 27 Eeigen=-454.3948060199511 (Hartree) NormRD= 0.0000000000149 SCF= 28 Eeigen=-454.3948058986059 (Hartree) NormRD= 0.0000000000149 SCF= 29 Eeigen=-454.3948057775066 (Hartree) NormRD= 0.0000000000148 SCF= 30 Eeigen=-454.3948056566424 (Hartree) NormRD= 0.0000000000148 SCF= 31 Eeigen=-454.3948055360192 (Hartree) NormRD= 0.0000000000147 SCF= 32 Eeigen=-454.3948054156352 (Hartree) NormRD= 0.0000000000146 SCF= 33 Eeigen=-454.3948052954920 (Hartree) NormRD= 0.0000000000146 SCF= 34 Eeigen=-454.3948051755845 (Hartree) NormRD= 0.0000000000145 SCF= 35 Eeigen=-454.3948050559167 (Hartree) NormRD= 0.0000000000145 SCF= 36 Eeigen=-454.3948049364841 (Hartree) NormRD= 0.0000000000144 SCF= 37 Eeigen=-454.3948048172893 (Hartree) NormRD= 0.0000000000144 SCF= 38 Eeigen=-454.3948046983310 (Hartree) NormRD= 0.0000000000143 SCF= 39 Eeigen=-454.3948045796102 (Hartree) NormRD= 0.0000000000142 SCF= 40 Eeigen=-454.3948044611246 (Hartree) NormRD= 0.0000000000142 SCF= 41 Eeigen=-454.3948043428726 (Hartree) NormRD= 0.0000000000141 SCF= 42 Eeigen=-454.3948042248544 (Hartree) NormRD= 0.0000000000141 SCF= 43 Eeigen=-454.3948041070720 (Hartree) NormRD= 0.0000000000140 SCF= 44 Eeigen=-454.3948039895195 (Hartree) NormRD= 0.0000000000140 SCF= 45 Eeigen=-454.3948038722023 (Hartree) NormRD= 0.0000000000139 SCF= 46 Eeigen=-454.3948037551179 (Hartree) NormRD= 0.0000000000138 SCF= 47 Eeigen=-454.3948036382694 (Hartree) NormRD= 0.0000000000138 SCF= 48 Eeigen=-454.3948035216497 (Hartree) NormRD= 0.0000000000137 SCF= 49 Eeigen=-454.3948034052598 (Hartree) NormRD= 0.0000000000137 SCF= 50 Eeigen=-454.3948032891026 (Hartree) NormRD= 0.0000000000136 SCF= 51 Eeigen=-454.3948031731736 (Hartree) NormRD= 0.0000000000136 SCF= 52 Eeigen=-454.3948030574717 (Hartree) NormRD= 0.0000000000135 SCF= 53 Eeigen=-454.3948029420028 (Hartree) NormRD= 0.0000000000135 SCF= 54 Eeigen=-454.3948028267617 (Hartree) NormRD= 0.0000000000134 SCF= 55 Eeigen=-454.3948027117515 (Hartree) NormRD= 0.0000000000134 SCF= 56 Eeigen=-454.3948025969690 (Hartree) NormRD= 0.0000000000133 SCF= 57 Eeigen=-454.3948024824106 (Hartree) NormRD= 0.0000000000133 SCF= 58 Eeigen=-454.3948023680808 (Hartree) NormRD= 0.0000000000132 SCF= 59 Eeigen=-454.3948022539779 (Hartree) NormRD= 0.0000000000132 SCF= 60 Eeigen=-454.3948021401006 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -161.4605496683794 n= 2 l= 0 -17.3763556033742 n= 2 l= 1 -14.2185613524396 n= 3 l= 0 -1.9769758273698 n= 3 l= 1 -1.1913026745401 n= 3 l= 2 -0.0786858546778 n= 4 l= 0 -0.1145849626490 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -454.3948021401006 Ekin = 770.2042851518345 EHart = 320.9151873005313 Exc = -38.9139900290850 Eec = -1816.1525210746540 Etot = Ekin + EHart + Exc + Eec Etot = -763.9470386513732 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.97699492853168 l mu 0 1 -0.11718726000831 l mu 0 2 0.33797314831063 l mu 0 3 1.03951375650193 l mu 0 4 2.00499520346698 l mu 0 5 3.20303803261008 l mu 0 6 4.61080441533045 l mu 0 7 6.21163899904334 l mu 0 8 8.00033511309953 l mu 0 9 9.98391879999831 l mu 0 10 12.17784904398827 l mu 0 11 14.59313609705419 l mu 0 12 17.22953642613890 l mu 0 13 20.08116524512577 l mu 0 14 23.14283173414870 l mu 1 0 -1.19130484310441 l mu 1 1 0.01201482519189 l mu 1 2 0.47776238304884 l mu 1 3 1.20482942424994 l mu 1 4 2.18511793443130 l mu 1 5 3.39924647694833 l mu 1 6 4.83703749428804 l mu 1 7 6.49332827801588 l mu 1 8 8.36825769182988 l mu 1 9 10.46077570941009 l mu 1 10 12.76885110032010 l mu 1 11 15.29130158580874 l mu 1 12 18.02702091669294 l mu 1 13 20.97527491721431 l mu 1 14 24.13604115241829 l mu 2 0 -0.07868557578746 l mu 2 1 0.23451641304672 l mu 2 2 0.75602190818677 l mu 2 3 1.52409900648539 l mu 2 4 2.53542905353367 l mu 2 5 3.79222118448673 l mu 2 6 5.29090083099440 l mu 2 7 7.02004588489125 l mu 2 8 8.96984322119864 l mu 2 9 11.13360070025958 l mu 2 10 13.50970201636739 l mu 2 11 16.10225891684690 l mu 2 12 18.91532540881992 l mu 2 13 21.94810602683344 l mu 2 14 25.19680265230496 l mu 3 0 0.35209184625586 l mu 3 1 0.87080487526596 l mu 3 2 1.57656893232554 l mu 3 3 2.47875401232348 l mu 3 4 3.59690655977436 l mu 3 5 4.93414182818782 l mu 3 6 6.49223124379396 l mu 3 7 8.27482060065240 l mu 3 8 10.28181983147226 l mu 3 9 12.51378549264119 l mu 3 10 14.97136639261253 l mu 3 11 17.65316939996382 l mu 3 12 20.55710877009646 l mu 3 13 23.68093991696930 l mu 3 14 27.02219812509759 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15