***************************************************** ***************************************************** 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 # # W_opt11.dat, W11a_1.pao # # # Wbcc_opt11.dat, W11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name W11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile W11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 74 max.occupied.N 6 total.electron 74.0 valence.electron 12.0 # # 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 0.500 # 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 4 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # default=smallest_cutoff_vps local.origin.ratio 1.90 # 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 0.6 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 2.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2549.0223604213879 n= 2 l= 0 -439.8716851667413 n= 2 l= 1 -384.9693433216432 n= 3 l= 0 -101.3095949964170 n= 3 l= 1 -85.0324071989800 n= 3 l= 2 -66.2208554988899 n= 4 l= 0 -20.8984302130000 n= 4 l= 1 -15.5532176917463 n= 4 l= 2 -8.7534581010507 n= 4 l= 3 -1.2221141634562 n= 5 l= 0 -2.8991615915051 n= 5 l= 1 -1.5862275668934 n= 5 l= 2 -0.1645154531656 n= 6 l= 0 -0.2091922215928 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9918.7788199973220 Ekin = 17959.2080291229213 EHart = 6314.7024580247762 Exc = -320.3310802709578 Eec = -40090.9771366259956 Etot = Ekin + EHart + Exc + Eec Etot = -16137.3977297492565 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.20919262841479 l mu 0 1 -0.34832122141760 l mu 0 2 -0.10336782944002 l mu 0 3 0.20664658134537 l mu 0 4 0.61652253713329 l mu 0 5 1.10555150820660 l mu 0 6 1.66037901286217 l mu 0 7 2.28359019594892 l mu 0 8 2.98824856331547 l mu 0 9 3.78075289648088 l mu 0 10 4.65984659392850 l mu 0 11 5.62412387277067 l mu 0 12 6.67369115981727 l mu 0 13 7.80837400850923 l mu 0 14 9.02739632791737 l mu 1 0 -1.58624915132177 l mu 1 1 -0.72759410710352 l mu 1 2 -0.27375470847657 l mu 1 3 -0.03347659509358 l mu 1 4 0.30256846226022 l mu 1 5 0.75031907850423 l mu 1 6 1.30091755470840 l mu 1 7 1.94941110756061 l mu 1 8 2.69230944178690 l mu 1 9 3.52670975364436 l mu 1 10 4.45006570050149 l mu 1 11 5.46017567011326 l mu 1 12 6.55524245549852 l mu 1 13 7.73398190440948 l mu 1 14 8.99572345217315 l mu 2 0 -0.16451588952508 l mu 2 1 -0.37019929552908 l mu 2 2 -0.13186736022538 l mu 2 3 0.13478424269155 l mu 2 4 0.50943353774059 l mu 2 5 0.98632350362028 l mu 2 6 1.56049939593655 l mu 2 7 2.22846358318060 l mu 2 8 2.98790395015798 l mu 2 9 3.83726123121956 l mu 2 10 4.77545446214912 l mu 2 11 5.80174842628290 l mu 2 12 6.91563270707371 l mu 2 13 8.11668808498317 l mu 2 14 9.40449556516871 l mu 3 0 -0.21973347848164 l mu 3 1 -0.04341117740783 l mu 3 2 0.21882705264531 l mu 3 3 0.58092047856956 l mu 3 4 1.03428072766298 l mu 3 5 1.57365264435795 l mu 3 6 2.19860331825031 l mu 3 7 2.91323713090777 l mu 3 8 3.72027921128722 l mu 3 9 4.61854039641147 l mu 3 10 5.60561657516310 l mu 3 11 6.68070076493651 l mu 3 12 7.84438376260923 l mu 3 13 9.09673020792241 l mu 3 14 10.43658185465652 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15