***************************************************** ***************************************************** 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 # # Ho_opt.dat, Ho8a_1.pao # # # Hofcc_opt.dat, Ho8b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ho8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ho8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type PAO # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 67 max.occupied.N 6 total.electron 67.0 valence.electron 21.0 # # 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 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 0.2 # 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 8.0 # 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 3000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2036.1776457551737 n= 2 l= 0 -340.5243460221012 n= 2 l= 1 -301.8349527031102 n= 3 l= 0 -76.0369954251913 n= 3 l= 1 -64.2004582833875 n= 3 l= 2 -49.1293752416342 n= 4 l= 0 -14.9964796485222 n= 4 l= 1 -11.0977033683160 n= 4 l= 2 -5.8174888323138 n= 4 l= 3 -0.0907795022606 n= 5 l= 0 -1.8211687410040 n= 5 l= 1 -0.9237034641388 n= 6 l= 0 -0.1151783675188 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -7758.1517500970849 Ekin = 13749.3369398088234 EHart = 4935.4381787947959 Exc = -268.5598810351158 Eec = -31029.2896034594742 Etot = Ekin + EHart + Exc + Eec Etot = -12613.0743658909705 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.82119161155554 l mu 0 1 -0.11661441172517 l mu 0 2 0.23903979599142 l mu 0 3 0.78413035881628 l mu 0 4 1.54420256438412 l mu 0 5 2.49482961587242 l mu 0 6 3.62246639055584 l mu 0 7 4.91423318119740 l mu 0 8 6.35609798223076 l mu 0 9 7.93332383547010 l mu 0 10 9.63823018268082 l mu 0 11 11.47617941133529 l mu 0 12 13.46239268687194 l mu 0 13 15.61059436247237 l mu 0 14 17.92557520074406 l mu 1 0 -0.92371418318100 l mu 1 1 0.00850255497755 l mu 1 2 0.38436011700711 l mu 1 3 0.97231623657272 l mu 1 4 1.76336387532492 l mu 1 5 2.74103933324685 l mu 1 6 3.89422103723769 l mu 1 7 5.21275127031009 l mu 1 8 6.68908228989932 l mu 1 9 8.31740844003679 l mu 1 10 10.09645921668709 l mu 1 11 12.02951903388731 l mu 1 12 14.12081659339092 l mu 1 13 16.37290513205441 l mu 1 14 18.78609166161109 l mu 2 0 -0.01129640378959 l mu 2 1 0.23558901815282 l mu 2 2 0.68044221221859 l mu 2 3 1.32861646937710 l mu 2 4 2.15851390806579 l mu 2 5 3.16440802698318 l mu 2 6 4.34093874997614 l mu 2 7 5.68296513051224 l mu 2 8 7.18959019354141 l mu 2 9 8.86135232117506 l mu 2 10 10.69776493198366 l mu 2 11 12.69780970182866 l mu 2 12 14.86023360047794 l mu 2 13 17.18418742216226 l mu 2 14 19.66966920338129 l mu 3 0 -0.09077956164894 l mu 3 1 0.26077282770394 l mu 3 2 0.68105904444096 l mu 3 3 1.30551367267504 l mu 3 4 2.14022119892803 l mu 3 5 3.17740286313750 l mu 3 6 4.38695146620756 l mu 3 7 5.72933980593298 l mu 3 8 7.19508962098809 l mu 3 9 8.82569316024371 l mu 3 10 10.65379697315509 l mu 3 11 12.66967435805545 l mu 3 12 14.85490701127165 l mu 3 13 17.20576360126559 l mu 3 14 19.72577035313316 l mu 4 0 0.42629875675301 l mu 4 1 0.92490356392064 l mu 4 2 1.59467346468545 l mu 4 3 2.42639594688519 l mu 4 4 3.41241267625893 l mu 4 5 4.53415319804340 l mu 4 6 5.79738571887327 l mu 4 7 7.23169969031840 l mu 4 8 8.85069326384028 l mu 4 9 10.65028001639563 l mu 4 10 12.62451767838188 l mu 4 11 14.76972834894559 l mu 4 12 17.08365770743650 l mu 4 13 19.56399479758183 l mu 4 14 22.20830087638411 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15