***************************************************** ***************************************************** 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 # # Si2_opt.dat, Si9.0opt1.pao # # # Si_opt.dat, Si9.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Si9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Si9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 14 max.ocupied.N 3 total.electron 13.5 valence.electron 4.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 40 # 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-12 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 1.50 # 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 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 0.1 # default=1.0 pcc.ratio.origin 9.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 9.0 # 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 80.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-132.9900278579574 (Hartree) NormRD= 22.7569586618969 SCF= 2 Eeigen=-132.6124514771445 (Hartree) NormRD= 23.6153184667845 SCF= 3 Eeigen=-132.6274024513114 (Hartree) NormRD= 23.5601993109296 SCF= 4 Eeigen=-138.0532980131061 (Hartree) NormRD= 6.5091179074483 SCF= 5 Eeigen=-140.0324282158547 (Hartree) NormRD= 1.4055462829701 SCF= 6 Eeigen=-140.4633481976686 (Hartree) NormRD= 0.3160933257090 SCF= 7 Eeigen=-140.5757469829320 (Hartree) NormRD= 0.0720959062675 SCF= 8 Eeigen=-140.6132151179265 (Hartree) NormRD= 0.0165403170372 SCF= 9 Eeigen=-140.6285583824749 (Hartree) NormRD= 0.0038059986783 SCF= 10 Eeigen=-140.6355596287507 (Hartree) NormRD= 0.0008774371729 SCF= 11 Eeigen=-140.6388771265534 (Hartree) NormRD= 0.0002025839054 SCF= 12 Eeigen=-140.6404600010848 (Hartree) NormRD= 0.0000468351198 SCF= 13 Eeigen=-140.6412132191877 (Hartree) NormRD= 0.0000108419009 SCF= 14 Eeigen=-140.6415700587288 (Hartree) NormRD= 0.0000025131751 SCF= 15 Eeigen=-140.6417384272942 (Hartree) NormRD= 0.0000005833857 SCF= 16 Eeigen=-140.6418175904318 (Hartree) NormRD= 0.0000001356272 SCF= 17 Eeigen=-140.6418546895641 (Hartree) NormRD= 0.0000000315824 SCF= 18 Eeigen=-140.6418720171649 (Hartree) NormRD= 0.0000000073672 SCF= 19 Eeigen=-140.6418800800722 (Hartree) NormRD= 0.0000000017218 SCF= 20 Eeigen=-140.6418838157144 (Hartree) NormRD= 0.0000000004032 SCF= 21 Eeigen=-140.6418855375895 (Hartree) NormRD= 0.0000000000946 SCF= 22 Eeigen=-140.6418858556463 (Hartree) NormRD= 0.0000000000594 SCF= 23 Eeigen=-140.6418858791357 (Hartree) NormRD= 0.0000000000571 SCF= 24 Eeigen=-140.6418858804951 (Hartree) NormRD= 0.0000000000570 SCF= 25 Eeigen=-140.6418858816951 (Hartree) NormRD= 0.0000000000568 SCF= 26 Eeigen=-140.6418858828930 (Hartree) NormRD= 0.0000000000567 SCF= 27 Eeigen=-140.6418858840979 (Hartree) NormRD= 0.0000000000566 SCF= 28 Eeigen=-140.6418858852987 (Hartree) NormRD= 0.0000000000565 SCF= 29 Eeigen=-140.6418858864955 (Hartree) NormRD= 0.0000000000564 SCF= 30 Eeigen=-140.6418858876915 (Hartree) NormRD= 0.0000000000563 SCF= 31 Eeigen=-140.6418858888953 (Hartree) NormRD= 0.0000000000561 SCF= 32 Eeigen=-140.6418858900928 (Hartree) NormRD= 0.0000000000560 SCF= 33 Eeigen=-140.6418858912905 (Hartree) NormRD= 0.0000000000559 SCF= 34 Eeigen=-140.6418858924861 (Hartree) NormRD= 0.0000000000558 SCF= 35 Eeigen=-140.6418858936780 (Hartree) NormRD= 0.0000000000557 SCF= 36 Eeigen=-140.6418858948758 (Hartree) NormRD= 0.0000000000556 SCF= 37 Eeigen=-140.6418858960622 (Hartree) NormRD= 0.0000000000554 SCF= 38 Eeigen=-140.6418858972539 (Hartree) NormRD= 0.0000000000553 SCF= 39 Eeigen=-140.6418858984358 (Hartree) NormRD= 0.0000000000552 SCF= 40 Eeigen=-140.6418858996251 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -67.9932675993741 n= 2 l= 0 -5.7508862122153 n= 2 l= 1 -4.2193127679015 n= 3 l= 0 -0.5962006875896 n= 3 l= 1 -0.3209670467727 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -140.6418858996251 Ekin = 255.3169435305248 EHart = 120.3066227925902 Exc = -18.1538529762339 Eec = -613.3148432410109 Etot = Ekin + EHart + Exc + Eec Etot = -255.8451298941298 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.59620232932960 l mu 0 1 -0.05790027262252 l mu 0 2 0.25087483542717 l mu 0 3 0.71725478990883 l mu 0 4 1.33069916581972 l mu 0 5 2.07421730941925 l mu 0 6 2.93251521639282 l mu 0 7 3.89422057756637 l mu 0 8 4.95988831416291 l mu 0 9 6.14334809446607 l mu 0 10 7.45825447663627 l mu 0 11 8.90787171075033 l mu 0 12 10.48828406418438 l mu 0 13 12.19502784943955 l mu 0 14 14.02641224354496 l mu 1 0 -0.32096670242354 l mu 1 1 0.01659921017611 l mu 1 2 0.34388155703486 l mu 1 3 0.82219139480615 l mu 1 4 1.44157255738486 l mu 1 5 2.19281547408591 l mu 1 6 3.07024336782626 l mu 1 7 4.07276656975792 l mu 1 8 5.20233091634185 l mu 1 9 6.46109906355846 l mu 1 10 7.84940092120203 l mu 1 11 9.36579453585983 l mu 1 12 11.00852300100953 l mu 1 13 12.77682511412267 l mu 1 14 14.67112285528069 l mu 2 0 -0.01468025113513 l mu 2 1 0.18192155815314 l mu 2 2 0.52253211064509 l mu 2 3 1.00101567954072 l mu 2 4 1.61418796742998 l mu 2 5 2.36499018741607 l mu 2 6 3.25504382677786 l mu 2 7 4.28482072015224 l mu 2 8 5.45276379070231 l mu 2 9 6.75563525837696 l mu 2 10 8.18971541584543 l mu 2 11 9.75212429097881 l mu 2 12 11.44170313176265 l mu 2 13 13.25890984657333 l mu 2 14 15.20475372539592 l mu 3 0 0.15513311031255 l mu 3 1 0.45939175406212 l mu 3 2 0.88766836052858 l mu 3 3 1.45629672466103 l mu 3 4 2.17186372932621 l mu 3 5 3.03511591133867 l mu 3 6 4.03936957582506 l mu 3 7 5.17171065041236 l mu 3 8 6.42073696627725 l mu 3 9 7.78690713544075 l mu 3 10 9.28218748903775 l mu 3 11 10.91478377498125 l mu 3 12 12.68051774824074 l mu 3 13 14.57070062130358 l mu 3 14 16.58307286678733 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15