***************************************************** ***************************************************** 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 # # Ga_opt.dat, Ga7a_1.pao # # # Gabcc_opt.dat, Ga7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ga7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ga7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 31 max.occupied.N 4 total.electron 31.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # 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 50 # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.80 # 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 20 # 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 0.5 # 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 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 50.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-1144.8395195872188 (Hartree) NormRD= 10.5937438228879 SCF= 2 Eeigen=-1130.3258805044952 (Hartree) NormRD= 17.6466018935656 SCF= 3 Eeigen=-1130.3279648067480 (Hartree) NormRD= 17.6271690049978 SCF= 4 Eeigen=-1125.5586086836809 (Hartree) NormRD= 1.5271390058082 SCF= 5 Eeigen=-1127.3248609601501 (Hartree) NormRD= 0.1468653798196 SCF= 6 Eeigen=-1124.6468050407307 (Hartree) NormRD= 0.0212713337529 SCF= 7 Eeigen=-1127.3301618222599 (Hartree) NormRD= 0.0136389308832 SCF= 8 Eeigen=-1124.4590702287951 (Hartree) NormRD= 0.0138366612497 SCF= 9 Eeigen=-1125.9650601389401 (Hartree) NormRD= 0.0000489332262 SCF= 10 Eeigen=-1125.9165267501264 (Hartree) NormRD= 0.0000150583474 SCF= 11 Eeigen=-1125.9178184308689 (Hartree) NormRD= 0.0000036686682 SCF= 12 Eeigen=-1125.9165886673438 (Hartree) NormRD= 0.0000004012605 SCF= 13 Eeigen=-1125.9177581529448 (Hartree) NormRD= 0.0000000378699 SCF= 14 Eeigen=-1125.9165787922959 (Hartree) NormRD= 0.0000000053333 SCF= 15 Eeigen=-1125.9178499876582 (Hartree) NormRD= 0.0000000030289 SCF= 16 Eeigen=-1125.9165098817191 (Hartree) NormRD= 0.0000000030374 SCF= 17 Eeigen=-1125.9172195264057 (Hartree) NormRD= 0.0000000000129 SCF= 18 Eeigen=-1125.9171996204179 (Hartree) NormRD= 0.0000000000043 SCF= 19 Eeigen=-1125.9171996309583 (Hartree) NormRD= 0.0000000000042 SCF= 20 Eeigen=-1125.9171996330747 (Hartree) NormRD= 0.0000000000042 SCF= 21 Eeigen=-1125.9171996351790 (Hartree) NormRD= 0.0000000000042 SCF= 22 Eeigen=-1125.9171996372766 (Hartree) NormRD= 0.0000000000042 SCF= 23 Eeigen=-1125.9171996393736 (Hartree) NormRD= 0.0000000000042 SCF= 24 Eeigen=-1125.9171996414741 (Hartree) NormRD= 0.0000000000042 SCF= 25 Eeigen=-1125.9171996435564 (Hartree) NormRD= 0.0000000000042 SCF= 26 Eeigen=-1125.9171996456384 (Hartree) NormRD= 0.0000000000042 SCF= 27 Eeigen=-1125.9171996477030 (Hartree) NormRD= 0.0000000000041 SCF= 28 Eeigen=-1125.9171996497807 (Hartree) NormRD= 0.0000000000041 SCF= 29 Eeigen=-1125.9171996518546 (Hartree) NormRD= 0.0000000000041 SCF= 30 Eeigen=-1125.9171996539185 (Hartree) NormRD= 0.0000000000041 SCF= 31 Eeigen=-1125.9171996559674 (Hartree) NormRD= 0.0000000000041 SCF= 32 Eeigen=-1125.9171996580194 (Hartree) NormRD= 0.0000000000041 SCF= 33 Eeigen=-1125.9171996600642 (Hartree) NormRD= 0.0000000000041 SCF= 34 Eeigen=-1125.9171996620996 (Hartree) NormRD= 0.0000000000041 SCF= 35 Eeigen=-1125.9171996641314 (Hartree) NormRD= 0.0000000000041 SCF= 36 Eeigen=-1125.9171996661555 (Hartree) NormRD= 0.0000000000041 SCF= 37 Eeigen=-1125.9171996681825 (Hartree) NormRD= 0.0000000000041 SCF= 38 Eeigen=-1125.9171996701916 (Hartree) NormRD= 0.0000000000041 SCF= 39 Eeigen=-1125.9171996722064 (Hartree) NormRD= 0.0000000000040 SCF= 40 Eeigen=-1125.9171996742175 (Hartree) NormRD= 0.0000000000040 SCF= 41 Eeigen=-1125.9171996762063 (Hartree) NormRD= 0.0000000000040 SCF= 42 Eeigen=-1125.9171996782038 (Hartree) NormRD= 0.0000000000040 SCF= 43 Eeigen=-1125.9171996801845 (Hartree) NormRD= 0.0000000000040 SCF= 44 Eeigen=-1125.9171996821631 (Hartree) NormRD= 0.0000000000040 SCF= 45 Eeigen=-1125.9171996841401 (Hartree) NormRD= 0.0000000000040 SCF= 46 Eeigen=-1125.9171996861171 (Hartree) NormRD= 0.0000000000040 SCF= 47 Eeigen=-1125.9171996880837 (Hartree) NormRD= 0.0000000000040 SCF= 48 Eeigen=-1125.9171996900532 (Hartree) NormRD= 0.0000000000040 SCF= 49 Eeigen=-1125.9171996920136 (Hartree) NormRD= 0.0000000000040 SCF= 50 Eeigen=-1125.9171996939554 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -375.6637403886537 n= 2 l= 0 -46.3328080435019 n= 2 l= 1 -40.3387853325499 n= 3 l= 0 -5.4119903385438 n= 3 l= 1 -3.6040283566012 n= 3 l= 2 -0.6763431943260 n= 4 l= 0 -0.3071229320947 n= 4 l= 1 -0.0655622102008 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1125.9171996939554 Ekin = 1978.9849608736781 EHart = 840.1909568663381 Exc = -75.5999069479394 Eec = -4687.2793122794583 Etot = Ekin + EHart + Exc + Eec Etot = -1943.7033014873814 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.30712484996292 l mu 0 1 0.17143961419904 l mu 0 2 0.76995137713072 l mu 0 3 1.62783405980549 l mu 0 4 2.69822317032150 l mu 0 5 3.93521528420263 l mu 0 6 5.31453021335258 l mu 0 7 6.86924704824196 l mu 0 8 8.64330162416128 l mu 0 9 10.64149308707285 l mu 0 10 12.85393715014510 l mu 0 11 15.27809991315619 l mu 0 12 17.91533612738617 l mu 0 13 20.76494102257896 l mu 0 14 23.82545727028891 l mu 1 0 -0.06556527213157 l mu 1 1 0.31943989280959 l mu 1 2 0.94941433658029 l mu 1 3 1.81501045290991 l mu 1 4 2.87731702465382 l mu 1 5 4.12401980231980 l mu 1 6 5.57928093138670 l mu 1 7 7.26386262548721 l mu 1 8 9.17008065411327 l mu 1 9 11.28341148476893 l mu 1 10 13.60244508847934 l mu 1 11 16.13413298135990 l mu 1 12 18.88026926653072 l mu 1 13 21.83719999881409 l mu 1 14 25.00359216351981 l mu 2 0 -0.67634500670007 l mu 2 1 0.19350218589201 l mu 2 2 0.64867669876849 l mu 2 3 1.37565025553861 l mu 2 4 2.36131490640030 l mu 2 5 3.60010639981626 l mu 2 6 5.08369617719250 l mu 2 7 6.79915899158283 l mu 2 8 8.73078095743649 l mu 2 9 10.86594794292587 l mu 2 10 13.20308364841059 l mu 2 11 15.75303255626168 l mu 2 12 18.52873723858652 l mu 2 13 21.53413429764137 l mu 2 14 24.76370723929349 l mu 3 0 0.38747372926520 l mu 3 1 0.91840051847034 l mu 3 2 1.65180572728291 l mu 3 3 2.58084154793024 l mu 3 4 3.70963803615530 l mu 3 5 5.04963202824291 l mu 3 6 6.61326083808488 l mu 3 7 8.40829621756512 l mu 3 8 10.43676805318680 l mu 3 9 12.69611816872975 l mu 3 10 15.18108869598597 l mu 3 11 17.88601356434705 l mu 3 12 20.80691518914885 l mu 3 13 23.94241366328263 l mu 3 14 27.29293861258389 l mu 4 0 0.60341595075369 l mu 4 1 1.28070697291623 l mu 4 2 2.17958357563379 l mu 4 3 3.30962187022551 l mu 4 4 4.66161867428511 l mu 4 5 6.21062286114034 l mu 4 6 7.94558467427662 l mu 4 7 9.88263364577916 l mu 4 8 12.03079137782230 l mu 4 9 14.37998244690549 l mu 4 10 16.93330396232968 l mu 4 11 19.70937167357068 l mu 4 12 22.71339441757946 l mu 4 13 25.93792865640329 l mu 4 14 29.37995581802379 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15