***************************************************** ***************************************************** 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 # # Br_opt.dat, Br9a_1.pao # # # NaBr_opt.dat, Br9b_2.pao # # # Br2_opt.dat, Br9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Br9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Br9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 35 max.occupied.N 4 total.electron 35.0 valence.electron 7.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # 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 5 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 2.30 # 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 0.1 # 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 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 60.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.70 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-1935.7220688521738 (Hartree) NormRD=5471.8385671133174 SCF= 2 Eeigen=-1840.9838092780340 (Hartree) NormRD=5970.2837943137383 SCF= 3 Eeigen=-1841.1321567070975 (Hartree) NormRD=5958.3157626784350 SCF= 4 Eeigen=-1821.5648716530368 (Hartree) NormRD=1300.0203435986621 SCF= 5 Eeigen=-1587.5472888267400 (Hartree) NormRD=297.3427656962869 SCF= 6 Eeigen=-1572.6030858978957 (Hartree) NormRD= 86.8355772414180 SCF= 7 Eeigen=-1529.2124445259717 (Hartree) NormRD= 19.1509330923645 SCF= 8 Eeigen=-1528.2970415430964 (Hartree) NormRD= 4.6364492741334 SCF= 9 Eeigen=-1526.5856384595425 (Hartree) NormRD= 1.1196346730228 SCF= 10 Eeigen=-1526.0256561897909 (Hartree) NormRD= 0.2716917002573 SCF= 11 Eeigen=-1525.7435583118788 (Hartree) NormRD= 0.0660882236181 SCF= 12 Eeigen=-1525.6035404293132 (Hartree) NormRD= 0.0161205480324 SCF= 13 Eeigen=-1525.5320055696643 (Hartree) NormRD= 0.0039416640099 SCF= 14 Eeigen=-1525.4954777206585 (Hartree) NormRD= 0.0009657778494 SCF= 15 Eeigen=-1525.4768499777163 (Hartree) NormRD= 0.0002370385722 SCF= 16 Eeigen=-1525.4673788478285 (Hartree) NormRD= 0.0000582602019 SCF= 17 Eeigen=-1525.4625771687520 (Hartree) NormRD= 0.0000143358882 SCF= 18 Eeigen=-1525.4601492216987 (Hartree) NormRD= 0.0000035309061 SCF= 19 Eeigen=-1525.4589244117267 (Hartree) NormRD= 0.0000008703308 SCF= 20 Eeigen=-1525.4583078035996 (Hartree) NormRD= 0.0000002146656 SCF= 21 Eeigen=-1525.4579979381206 (Hartree) NormRD= 0.0000000529757 SCF= 22 Eeigen=-1525.4578424664871 (Hartree) NormRD= 0.0000000130796 SCF= 23 Eeigen=-1525.4577645633742 (Hartree) NormRD= 0.0000000032306 SCF= 24 Eeigen=-1525.4577255955198 (Hartree) NormRD= 0.0000000007983 SCF= 25 Eeigen=-1525.4577061139307 (Hartree) NormRD= 0.0000000001973 SCF= 26 Eeigen=-1525.4576983486490 (Hartree) NormRD= 0.0000000000707 SCF= 27 Eeigen=-1525.4576974294096 (Hartree) NormRD= 0.0000000000600 SCF= 28 Eeigen=-1525.4576973695421 (Hartree) NormRD= 0.0000000000593 SCF= 29 Eeigen=-1525.4576973588371 (Hartree) NormRD= 0.0000000000592 SCF= 30 Eeigen=-1525.4576973481635 (Hartree) NormRD= 0.0000000000591 SCF= 31 Eeigen=-1525.4576973375094 (Hartree) NormRD= 0.0000000000589 SCF= 32 Eeigen=-1525.4576973268538 (Hartree) NormRD= 0.0000000000588 SCF= 33 Eeigen=-1525.4576973162123 (Hartree) NormRD= 0.0000000000587 SCF= 34 Eeigen=-1525.4576973055705 (Hartree) NormRD= 0.0000000000586 SCF= 35 Eeigen=-1525.4576972949480 (Hartree) NormRD= 0.0000000000585 SCF= 36 Eeigen=-1525.4576972843386 (Hartree) NormRD= 0.0000000000583 SCF= 37 Eeigen=-1525.4576972737227 (Hartree) NormRD= 0.0000000000582 SCF= 38 Eeigen=-1525.4576972631367 (Hartree) NormRD= 0.0000000000581 SCF= 39 Eeigen=-1525.4576972525638 (Hartree) NormRD= 0.0000000000580 SCF= 40 Eeigen=-1525.4576972419889 (Hartree) NormRD= 0.0000000000579 SCF= 41 Eeigen=-1525.4576972314399 (Hartree) NormRD= 0.0000000000578 SCF= 42 Eeigen=-1525.4576972208677 (Hartree) NormRD= 0.0000000000576 SCF= 43 Eeigen=-1525.4576972103357 (Hartree) NormRD= 0.0000000000575 SCF= 44 Eeigen=-1525.4576971997972 (Hartree) NormRD= 0.0000000000574 SCF= 45 Eeigen=-1525.4576971892654 (Hartree) NormRD= 0.0000000000573 SCF= 46 Eeigen=-1525.4576971787590 (Hartree) NormRD= 0.0000000000572 SCF= 47 Eeigen=-1525.4576971682686 (Hartree) NormRD= 0.0000000000571 SCF= 48 Eeigen=-1525.4576971577637 (Hartree) NormRD= 0.0000000000570 SCF= 49 Eeigen=-1525.4576971472909 (Hartree) NormRD= 0.0000000000568 SCF= 50 Eeigen=-1525.4576971368247 (Hartree) NormRD= 0.0000000000567 SCF= 51 Eeigen=-1525.4576971263805 (Hartree) NormRD= 0.0000000000566 SCF= 52 Eeigen=-1525.4576971159358 (Hartree) NormRD= 0.0000000000565 SCF= 53 Eeigen=-1525.4576971054903 (Hartree) NormRD= 0.0000000000564 SCF= 54 Eeigen=-1525.4576970950773 (Hartree) NormRD= 0.0000000000563 SCF= 55 Eeigen=-1525.4576970846588 (Hartree) NormRD= 0.0000000000562 SCF= 56 Eeigen=-1525.4576970742494 (Hartree) NormRD= 0.0000000000560 SCF= 57 Eeigen=-1525.4576970638498 (Hartree) NormRD= 0.0000000000559 SCF= 58 Eeigen=-1525.4576970534727 (Hartree) NormRD= 0.0000000000558 SCF= 59 Eeigen=-1525.4576970431094 (Hartree) NormRD= 0.0000000000557 SCF= 60 Eeigen=-1525.4576970327314 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -489.0627856226987 n= 2 l= 0 -63.6440604978084 n= 2 l= 1 -56.1484585697936 n= 3 l= 0 -8.7422847229709 n= 3 l= 1 -6.3730228952410 n= 3 l= 2 -2.4510513684304 n= 4 l= 0 -0.7389967939402 n= 4 l= 1 -0.2884078566768 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1525.4576970327314 Ekin = 2666.2958758037807 EHart = 1108.0416065910827 Exc = -92.3211253434254 Eec = -6288.0863224882060 Etot = Ekin + EHart + Exc + Eec Etot = -2606.0699654367681 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.73900353725257 l mu 0 1 0.01261005473820 l mu 0 2 0.29925514581029 l mu 0 3 0.75308832853469 l mu 0 4 1.36363045520009 l mu 0 5 2.11675774905993 l mu 0 6 3.00161968686260 l mu 0 7 4.00687618988277 l mu 0 8 5.12084485247226 l mu 0 9 6.33601236229748 l mu 0 10 7.65529826718156 l mu 0 11 9.09128358003229 l mu 0 12 10.65593081872172 l mu 0 13 12.35330253444015 l mu 0 14 14.18152466093524 l mu 1 0 -0.28840727803592 l mu 1 1 0.09173714589099 l mu 1 2 0.41151177459436 l mu 1 3 0.88999274700954 l mu 1 4 1.51686096057540 l mu 1 5 2.28270868071093 l mu 1 6 3.17923892761694 l mu 1 7 4.19994517076744 l mu 1 8 5.34106785434367 l mu 1 9 6.60285475616320 l mu 1 10 7.98873078153055 l mu 1 11 9.50234116547682 l mu 1 12 11.14511101756024 l mu 1 13 12.91611478640001 l mu 1 14 14.81354840641007 l mu 2 0 0.10649306479387 l mu 2 1 0.31255687714855 l mu 2 2 0.66908874268340 l mu 2 3 1.17819093843542 l mu 2 4 1.82608061707370 l mu 2 5 2.60700412144417 l mu 2 6 3.51777843026801 l mu 2 7 4.55941300649405 l mu 2 8 5.73465139929606 l mu 2 9 7.04433497154483 l mu 2 10 8.48637854844686 l mu 2 11 10.05743090653421 l mu 2 12 11.75518756748602 l mu 2 13 13.57944875477637 l mu 2 14 15.53126588075034 l mu 3 0 0.24702255081290 l mu 3 1 0.56446548700264 l mu 3 2 0.98460763918003 l mu 3 3 1.52098962375802 l mu 3 4 2.18101084929225 l mu 3 5 2.96997061951947 l mu 3 6 3.89398919247422 l mu 3 7 4.95747979867996 l mu 3 8 6.16216116450446 l mu 3 9 7.50675789774736 l mu 3 10 8.98789242061015 l mu 3 11 10.60165373801957 l mu 3 12 12.34510617512083 l mu 3 13 14.21709497655679 l mu 3 14 16.21791781314913 l mu 4 0 0.37620288078031 l mu 4 1 0.78222024714152 l mu 4 2 1.30316552584638 l mu 4 3 1.94117873437888 l mu 4 4 2.70418175276923 l mu 4 5 3.59708440249616 l mu 4 6 4.62432764326636 l mu 4 7 5.78818312734159 l mu 4 8 7.08808678156885 l mu 4 9 8.52182105849583 l mu 4 10 10.08717466508190 l mu 4 11 11.78298563557918 l mu 4 12 13.60896110261143 l mu 4 13 15.56466449673038 l mu 4 14 17.64887014455831 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15