***************************************************** ***************************************************** 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 # # In_opt7.dat, In7a_1.pao # # # Infcc_opt7.dat, In7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name In7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile In7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 49 max.occupied.N 5 total.electron 49.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # 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 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 2.30 # 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 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 0.15 # default=1.0 pcc.ratio.origin 5.0 # 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 1200 # 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 -1018.7519110366522 n= 2 l= 0 -152.5141438798081 n= 2 l= 1 -136.9370593607379 n= 3 l= 0 -28.9164328799028 n= 3 l= 1 -23.8083557391450 n= 3 l= 2 -15.8613035976560 n= 4 l= 0 -4.3608400603636 n= 4 l= 1 -2.8380796433421 n= 4 l= 2 -0.6530827659735 n= 5 l= 0 -0.2762854364751 n= 5 l= 1 -0.0565905570363 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3556.3406492390850 Ekin = 6152.1224112838081 EHart = 2371.8001019978929 Exc = -158.9918438683838 Eec = -14245.5162717697003 Etot = Ekin + EHart + Exc + Eec Etot = -5880.5856023563829 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.27628761228219 l mu 0 1 -0.07448237239554 l mu 0 2 0.53902029406272 l mu 0 3 1.40419328546446 l mu 0 4 2.43918876919755 l mu 0 5 3.60164116324308 l mu 0 6 4.94430258361174 l mu 0 7 6.51480185745545 l mu 0 8 8.30449296553068 l mu 0 9 10.30718181449134 l mu 0 10 12.52492736252422 l mu 0 11 14.95506993956898 l mu 0 12 17.59570117885262 l mu 0 13 20.44851562290554 l mu 0 14 23.51379276083102 l mu 1 0 -0.05659681406433 l mu 1 1 0.07016679845246 l mu 1 2 0.71811905993378 l mu 1 3 1.59772898628825 l mu 1 4 2.66612531013909 l mu 1 5 3.93221856476734 l mu 1 6 5.41276350341788 l mu 1 7 7.10502442007375 l mu 1 8 9.00723365924626 l mu 1 9 11.12172081258941 l mu 1 10 13.44761221521205 l mu 1 11 15.98450372421708 l mu 1 12 18.73311243636351 l mu 1 13 21.69306537524271 l mu 1 14 24.86430278583148 l mu 2 0 -0.65308318914955 l mu 2 1 -0.11215599589172 l mu 2 2 0.33328176468088 l mu 2 3 1.05398854165807 l mu 2 4 2.03547960478160 l mu 2 5 3.26177832805731 l mu 2 6 4.72482852277051 l mu 2 7 6.41893824416926 l mu 2 8 8.34014622140506 l mu 2 9 10.48567508184598 l mu 2 10 12.85343609597441 l mu 2 11 15.44172334246435 l mu 2 12 18.24908277025751 l mu 2 13 21.27424919077105 l mu 2 14 24.51611326914490 l mu 3 0 0.12140255316345 l mu 3 1 0.60526162329552 l mu 3 2 1.37379511834984 l mu 3 3 2.40268156139294 l mu 3 4 3.64891816771475 l mu 3 5 5.10389179590376 l mu 3 6 6.77312107393108 l mu 3 7 8.64774905901415 l mu 3 8 10.73339800311443 l mu 3 9 13.03505841431442 l mu 3 10 15.55030450815877 l mu 3 11 18.28077824015789 l mu 3 12 21.22516454282662 l mu 3 13 24.38363281418308 l mu 3 14 27.75584013878743 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15