***************************************************** ***************************************************** 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 # # H_opt.dat, H6.0opt1.pao # # # H2O_opt.dat, H6.0opt2.pao # # # H2_opt.dat, H6.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name H6.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile H6.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 1 max.ocupied.N 1 total.electron 1.0 valence.electron 1.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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 0.700 # 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 2 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 0.80 # default=smallest_cutoff_vps local.origin.ratio 4.20 # 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 50 # 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 OFF # ON|OFF pcc.ratio 0.2 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 6.0 # 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen= -0.4232706699334 (Hartree) NormRD= 0.0116792680965 SCF= 2 Eeigen= -0.4708689956217 (Hartree) NormRD= 0.0141698853171 SCF= 3 Eeigen= -0.4706156859418 (Hartree) NormRD= 0.0141346953955 SCF= 4 Eeigen= -0.3652321129931 (Hartree) NormRD= 0.0033463083311 SCF= 5 Eeigen= -0.2858918816581 (Hartree) NormRD= 0.0002918216431 SCF= 6 Eeigen= -0.2501529584544 (Hartree) NormRD= 0.0000240336224 SCF= 7 Eeigen= -0.2365101604555 (Hartree) NormRD= 0.0000075140121 SCF= 8 Eeigen= -0.2320062499491 (Hartree) NormRD= 0.0000016763099 SCF= 9 Eeigen= -0.2309745754976 (Hartree) NormRD= 0.0000002278138 SCF= 10 Eeigen= -0.2307216432247 (Hartree) NormRD= 0.0000000251764 SCF= 11 Eeigen= -0.2306559509167 (Hartree) NormRD= 0.0000000025188 SCF= 12 Eeigen= -0.2306381160022 (Hartree) NormRD= 0.0000000002391 SCF= 13 Eeigen= -0.2306331211816 (Hartree) NormRD= 0.0000000000220 SCF= 14 Eeigen= -0.2306327799854 (Hartree) NormRD= 0.0000000000153 SCF= 15 Eeigen= -0.2306327737440 (Hartree) NormRD= 0.0000000000152 SCF= 16 Eeigen= -0.2306327720579 (Hartree) NormRD= 0.0000000000151 SCF= 17 Eeigen= -0.2306327703736 (Hartree) NormRD= 0.0000000000151 SCF= 18 Eeigen= -0.2306327686910 (Hartree) NormRD= 0.0000000000151 SCF= 19 Eeigen= -0.2306327670101 (Hartree) NormRD= 0.0000000000151 SCF= 20 Eeigen= -0.2306327653309 (Hartree) NormRD= 0.0000000000150 SCF= 21 Eeigen= -0.2306327636534 (Hartree) NormRD= 0.0000000000150 SCF= 22 Eeigen= -0.2306327619776 (Hartree) NormRD= 0.0000000000150 SCF= 23 Eeigen= -0.2306327603036 (Hartree) NormRD= 0.0000000000149 SCF= 24 Eeigen= -0.2306327586312 (Hartree) NormRD= 0.0000000000149 SCF= 25 Eeigen= -0.2306327569605 (Hartree) NormRD= 0.0000000000149 SCF= 26 Eeigen= -0.2306327552915 (Hartree) NormRD= 0.0000000000148 SCF= 27 Eeigen= -0.2306327536242 (Hartree) NormRD= 0.0000000000148 SCF= 28 Eeigen= -0.2306327519586 (Hartree) NormRD= 0.0000000000148 SCF= 29 Eeigen= -0.2306327502947 (Hartree) NormRD= 0.0000000000148 SCF= 30 Eeigen= -0.2306327486325 (Hartree) NormRD= 0.0000000000147 SCF= 31 Eeigen= -0.2306327469719 (Hartree) NormRD= 0.0000000000147 SCF= 32 Eeigen= -0.2306327453131 (Hartree) NormRD= 0.0000000000147 SCF= 33 Eeigen= -0.2306327436559 (Hartree) NormRD= 0.0000000000146 SCF= 34 Eeigen= -0.2306327420004 (Hartree) NormRD= 0.0000000000146 SCF= 35 Eeigen= -0.2306327403466 (Hartree) NormRD= 0.0000000000146 SCF= 36 Eeigen= -0.2306327386945 (Hartree) NormRD= 0.0000000000146 SCF= 37 Eeigen= -0.2306327370441 (Hartree) NormRD= 0.0000000000145 SCF= 38 Eeigen= -0.2306327353953 (Hartree) NormRD= 0.0000000000145 SCF= 39 Eeigen= -0.2306327337482 (Hartree) NormRD= 0.0000000000145 SCF= 40 Eeigen= -0.2306327321028 (Hartree) NormRD= 0.0000000000144 SCF= 41 Eeigen= -0.2306327304590 (Hartree) NormRD= 0.0000000000144 SCF= 42 Eeigen= -0.2306327288169 (Hartree) NormRD= 0.0000000000144 SCF= 43 Eeigen= -0.2306327271765 (Hartree) NormRD= 0.0000000000143 SCF= 44 Eeigen= -0.2306327255378 (Hartree) NormRD= 0.0000000000143 SCF= 45 Eeigen= -0.2306327239007 (Hartree) NormRD= 0.0000000000143 SCF= 46 Eeigen= -0.2306327222653 (Hartree) NormRD= 0.0000000000143 SCF= 47 Eeigen= -0.2306327206315 (Hartree) NormRD= 0.0000000000142 SCF= 48 Eeigen= -0.2306327189994 (Hartree) NormRD= 0.0000000000142 SCF= 49 Eeigen= -0.2306327173689 (Hartree) NormRD= 0.0000000000142 SCF= 50 Eeigen= -0.2306327157401 (Hartree) NormRD= 0.0000000000141 SCF= 51 Eeigen= -0.2306327141130 (Hartree) NormRD= 0.0000000000141 SCF= 52 Eeigen= -0.2306327124875 (Hartree) NormRD= 0.0000000000141 SCF= 53 Eeigen= -0.2306327108637 (Hartree) NormRD= 0.0000000000141 SCF= 54 Eeigen= -0.2306327092415 (Hartree) NormRD= 0.0000000000140 SCF= 55 Eeigen= -0.2306327076209 (Hartree) NormRD= 0.0000000000140 SCF= 56 Eeigen= -0.2306327060020 (Hartree) NormRD= 0.0000000000140 SCF= 57 Eeigen= -0.2306327043848 (Hartree) NormRD= 0.0000000000140 SCF= 58 Eeigen= -0.2306327027691 (Hartree) NormRD= 0.0000000000139 SCF= 59 Eeigen= -0.2306327011552 (Hartree) NormRD= 0.0000000000139 SCF= 60 Eeigen= -0.2306326995428 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -0.2306326995428 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -0.2306326995428 Ekin = 0.4620756042411 EHart = 0.2969985776290 Exc = -0.2565774575626 Eec = -0.9591675274004 Etot = Ekin + EHart + Exc + Eec Etot = -0.4566708030930 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.23063686789200 l mu 0 1 0.23011968834328 l mu 0 2 0.89544928251023 l mu 0 3 1.86631641914749 l mu 0 4 3.13782762285676 l mu 0 5 4.70739047437818 l mu 0 6 6.57416427652555 l mu 0 7 8.73753672382578 l mu 0 8 11.19655966329510 l mu 0 9 13.94978240315157 l mu 0 10 16.99535485497496 l mu 0 11 20.33133942512205 l mu 0 12 23.95611757508483 l mu 0 13 27.86874585066347 l mu 0 14 32.06911086480851 l mu 1 0 0.16061664283411 l mu 1 1 0.67194665049923 l mu 1 2 1.49238533741655 l mu 1 3 2.61272124889983 l mu 1 4 4.02947876918042 l mu 1 5 5.74102620126986 l mu 1 6 7.74637715679259 l mu 1 7 10.04503198554718 l mu 1 8 12.63677038389129 l mu 1 9 15.52147287946503 l mu 1 10 18.69897817302817 l mu 1 11 22.16898608161069 l mu 1 12 25.93102541731741 l mu 1 13 29.98449042216112 l mu 1 14 34.32873204771862 l mu 2 0 0.38743108535936 l mu 2 1 1.06511238215962 l mu 2 2 2.03906573756133 l mu 2 3 3.31024151528210 l mu 2 4 4.87598277979467 l mu 2 5 6.73498958951305 l mu 2 6 8.88628946702048 l mu 2 7 11.32902665470964 l mu 2 8 14.06249598594474 l mu 2 9 17.08623505657176 l mu 2 10 20.40011795266015 l mu 2 11 24.00438155839737 l mu 2 12 27.89954264373468 l mu 2 13 32.08621636422723 l mu 2 14 36.56489674694154 l mu 3 0 0.63175285068098 l mu 3 1 1.47026929977010 l mu 3 2 2.59771044812404 l mu 3 3 4.01896206340184 l mu 3 4 5.73335451929649 l mu 3 5 7.74016997568294 l mu 3 6 10.03895133562801 l mu 3 7 12.62931608205607 l mu 3 8 15.51086845578049 l mu 3 9 18.68316851373969 l mu 3 10 22.14575061167919 l mu 3 11 25.89819155696099 l mu 3 12 29.94020780132136 l mu 3 13 34.27174269215736 l mu 3 14 38.89300062657212 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15