***************************************************** ***************************************************** 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 3 # # As_opt.dat, As8.0opt1.pao # # # As2_opt.dat, a part of As8.0opt2.pao # # # As2_g_opt.dat, a part of As8.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name As8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile As8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 33 max.occupied.N 4 total.electron 33.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # 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 0.500 # 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 3 Blochl.projector.num 4 # 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 2.20 # 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 70 # 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 0.8 # default=1.0 pcc.ratio.origin 6.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 2000 # 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 -430.3600545171591 n= 2 l= 0 -54.5927124903902 n= 2 l= 1 -47.8825848831469 n= 3 l= 0 -6.9818987483088 n= 3 l= 1 -4.9043734752307 n= 3 l= 2 -1.4870393762701 n= 4 l= 0 -0.5269920563308 n= 4 l= 1 -0.1856339689168 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1317.0723614440958 Ekin = 2306.6794658277017 EHart = 968.2901210286217 Exc = -83.8967905756736 Eec = -5451.5660892874894 Etot = Ekin + EHart + Exc + Eec Etot = -2260.4932930068394 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.52699565905957 l mu 0 1 0.05278085457483 l mu 0 2 0.45765743290154 l mu 0 3 1.07615833895354 l mu 0 4 1.88097286130913 l mu 0 5 2.85178759361424 l mu 0 6 3.96670601681570 l mu 0 7 5.20608273677057 l mu 0 8 6.56755120741061 l mu 0 9 8.07193536497848 l mu 0 10 9.74114800467778 l mu 0 11 11.58035304989630 l mu 0 12 13.58484173901722 l mu 0 13 15.75074043505060 l mu 0 14 18.07770240948956 l mu 1 0 -0.18563265805673 l mu 1 1 0.15648319026988 l mu 1 2 0.60109342891955 l mu 1 3 1.23995804346186 l mu 1 4 2.05470499605364 l mu 1 5 3.02771303108212 l mu 1 6 4.14767239817915 l mu 1 7 5.41653576726010 l mu 1 8 6.84681649077284 l mu 1 9 8.44759573677732 l mu 1 10 10.21751701059606 l mu 1 11 12.14975030628196 l mu 1 12 14.23939383017466 l mu 1 13 16.48668711760458 l mu 1 14 18.89481868193689 l mu 2 0 -1.48704139304796 l mu 2 1 0.12773187625870 l mu 2 2 0.42976244067850 l mu 2 3 0.94276360476978 l mu 2 4 1.65402584661936 l mu 2 5 2.55835130784089 l mu 2 6 3.65089239900515 l mu 2 7 4.92640739362518 l mu 2 8 6.37858253424253 l mu 2 9 7.99988448679868 l mu 2 10 9.78256534486903 l mu 2 11 11.72095994163773 l mu 2 12 13.81426539475679 l mu 2 13 16.06733233187017 l mu 2 14 18.48761804486172 l mu 3 0 0.29501170427209 l mu 3 1 0.69248864102849 l mu 3 2 1.24853281274884 l mu 3 3 1.98048886823463 l mu 3 4 2.89334689318349 l mu 3 5 3.98686853449998 l mu 3 6 5.25607317896833 l mu 3 7 6.69259603260714 l mu 3 8 8.28595860711080 l mu 3 9 10.02656109696917 l mu 3 10 11.91061596283778 l mu 3 11 13.94350048433549 l mu 3 12 16.13642352385838 l mu 3 13 18.49847271187316 l mu 3 14 21.03222811894007 l mu 4 0 0.46037530410932 l mu 4 1 0.97031809865086 l mu 4 2 1.62803012834055 l mu 4 3 2.44691702912111 l mu 4 4 3.43280307923947 l mu 4 5 4.59102454975499 l mu 4 6 5.92453898142801 l mu 4 7 7.43305682033432 l mu 4 8 9.11303055843680 l mu 4 9 10.95820298342948 l mu 4 10 12.96090972173470 l mu 4 11 15.11433766181609 l mu 4 12 17.41535732044093 l mu 4 13 19.86621967220458 l mu 4 14 22.47315412919018 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15