***************************************************** ***************************************************** 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 # # Tc_opt7.dat, Tc7a_1.pao # # # Tcfcc_opt7.dat, Tc7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Tc7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Tc7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 43 max.occupied.N 5 total.electron 43.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # 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 0.400 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # 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 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 0.12 # default=1.0 pcc.ratio.origin 7.0 # 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 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 3200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -766.0432391850593 n= 2 l= 0 -109.1687209427728 n= 2 l= 1 -97.7190736773436 n= 3 l= 0 -18.8970350785522 n= 3 l= 1 -15.1335465266566 n= 3 l= 2 -9.0330339283862 n= 4 l= 0 -2.5575440673179 n= 4 l= 1 -1.5346783009296 n= 4 l= 2 -0.1420223252935 n= 5 l= 0 -0.1273157723706 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2570.9666585849768 Ekin = 4436.4267777317882 EHart = 1752.3044394942851 Exc = -128.2301792664499 Eec = -10345.4800200890968 Etot = Ekin + EHart + Exc + Eec Etot = -4284.9789821294735 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.55757324451211 l mu 0 1 -0.13138872131303 l mu 0 2 0.01947338847175 l mu 0 3 0.69578853740648 l mu 0 4 1.65260804678259 l mu 0 5 2.85445176013900 l mu 0 6 4.27780677889106 l mu 0 7 5.90101027166097 l mu 0 8 7.70905519001423 l mu 0 9 9.70187408497914 l mu 0 10 11.89438547351517 l mu 0 11 14.30271289320188 l mu 0 12 16.93243941951400 l mu 0 13 19.78001364226860 l mu 0 14 22.84008491048546 l mu 1 0 -1.53470365283901 l mu 1 1 -0.31034192480426 l mu 1 2 0.16778500235765 l mu 1 3 0.88696234419032 l mu 1 4 1.87914208704913 l mu 1 5 3.11875224531640 l mu 1 6 4.59098177730327 l mu 1 7 6.28391089366302 l mu 1 8 8.18886655285102 l mu 1 9 10.30138923206917 l mu 1 10 12.62150486383041 l mu 1 11 15.15206305439876 l mu 1 12 17.89591451914897 l mu 1 13 20.85395301335173 l mu 1 14 24.02510311315704 l mu 2 0 -0.14202201534050 l mu 2 1 -0.03811660867860 l mu 2 2 0.46721944048357 l mu 2 3 1.24972040104782 l mu 2 4 2.28395637627927 l mu 2 5 3.55810734470612 l mu 2 6 5.06504855863833 l mu 2 7 6.79918120121803 l mu 2 8 8.75619092860062 l mu 2 9 10.93309217798885 l mu 2 10 13.32820161535726 l mu 2 11 15.94070033396136 l mu 2 12 18.76991941313580 l mu 2 13 21.81489174591324 l mu 2 14 25.07448425348376 l mu 3 0 0.12883443118995 l mu 3 1 0.61730647394352 l mu 3 2 1.36293075242187 l mu 3 3 2.33160604710374 l mu 3 4 3.49975713563728 l mu 3 5 4.88218491270276 l mu 3 6 6.50148773642325 l mu 3 7 8.35888641220700 l mu 3 8 10.44647659528959 l mu 3 9 12.75971197199297 l mu 3 10 15.29635411536276 l mu 3 11 18.05156600437913 l mu 3 12 21.01986563904196 l mu 3 13 24.19884505603799 l mu 3 14 27.58747172374165 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15