***************************************************** ***************************************************** 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, Br7a_1.pao # # # NaBr_opt.dat, Br7b_2.pao # # # Br2_opt.dat, Br7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Br7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Br7.0p # 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 7.0 # 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=-1935.7220686322157 (Hartree) NormRD=5472.0468870424756 SCF= 2 Eeigen=-1840.9849624931278 (Hartree) NormRD=5970.3001768285394 SCF= 3 Eeigen=-1841.1335225728719 (Hartree) NormRD=5958.3356910020511 SCF= 4 Eeigen=-1821.4601733082177 (Hartree) NormRD=1299.1459897517170 SCF= 5 Eeigen=-1587.4870237570560 (Hartree) NormRD=297.1330544533945 SCF= 6 Eeigen=-1572.6064065135001 (Hartree) NormRD= 86.6896345527125 SCF= 7 Eeigen=-1529.1019077793123 (Hartree) NormRD= 19.1580702557548 SCF= 8 Eeigen=-1528.2611156671601 (Hartree) NormRD= 4.6379917057864 SCF= 9 Eeigen=-1526.4758909138388 (Hartree) NormRD= 1.1197707530417 SCF= 10 Eeigen=-1525.8686919758256 (Hartree) NormRD= 0.2717002804426 SCF= 11 Eeigen=-1525.5619957845342 (Hartree) NormRD= 0.0660886402317 SCF= 12 Eeigen=-1525.4094509067736 (Hartree) NormRD= 0.0161203215605 SCF= 13 Eeigen=-1525.3316076149656 (Hartree) NormRD= 0.0039414854628 SCF= 14 Eeigen=-1525.2918791309373 (Hartree) NormRD= 0.0009656907093 SCF= 15 Eeigen=-1525.2716261320124 (Hartree) NormRD= 0.0002370048485 SCF= 16 Eeigen=-1525.2613289922954 (Hartree) NormRD= 0.0000582488434 SCF= 17 Eeigen=-1525.2561076081979 (Hartree) NormRD= 0.0000143324150 SCF= 18 Eeigen=-1525.2534665226692 (Hartree) NormRD= 0.0000035299215 SCF= 19 Eeigen=-1525.2521335110130 (Hartree) NormRD= 0.0000008700691 SCF= 20 Eeigen=-1525.2514620015636 (Hartree) NormRD= 0.0000002146003 SCF= 21 Eeigen=-1525.2511242919636 (Hartree) NormRD= 0.0000000529605 SCF= 22 Eeigen=-1525.2509547044506 (Hartree) NormRD= 0.0000000130764 SCF= 23 Eeigen=-1525.2508696461525 (Hartree) NormRD= 0.0000000032301 SCF= 24 Eeigen=-1525.2508270557446 (Hartree) NormRD= 0.0000000007982 SCF= 25 Eeigen=-1525.2508057385251 (Hartree) NormRD= 0.0000000001973 SCF= 26 Eeigen=-1525.2507972327396 (Hartree) NormRD= 0.0000000000707 SCF= 27 Eeigen=-1525.2507962248083 (Hartree) NormRD= 0.0000000000600 SCF= 28 Eeigen=-1525.2507961591455 (Hartree) NormRD= 0.0000000000593 SCF= 29 Eeigen=-1525.2507961474198 (Hartree) NormRD= 0.0000000000592 SCF= 30 Eeigen=-1525.2507961357010 (Hartree) NormRD= 0.0000000000591 SCF= 31 Eeigen=-1525.2507961239940 (Hartree) NormRD= 0.0000000000589 SCF= 32 Eeigen=-1525.2507961123013 (Hartree) NormRD= 0.0000000000588 SCF= 33 Eeigen=-1525.2507961006320 (Hartree) NormRD= 0.0000000000587 SCF= 34 Eeigen=-1525.2507960889711 (Hartree) NormRD= 0.0000000000586 SCF= 35 Eeigen=-1525.2507960773041 (Hartree) NormRD= 0.0000000000585 SCF= 36 Eeigen=-1525.2507960656676 (Hartree) NormRD= 0.0000000000584 SCF= 37 Eeigen=-1525.2507960540395 (Hartree) NormRD= 0.0000000000582 SCF= 38 Eeigen=-1525.2507960424282 (Hartree) NormRD= 0.0000000000581 SCF= 39 Eeigen=-1525.2507960308249 (Hartree) NormRD= 0.0000000000580 SCF= 40 Eeigen=-1525.2507960192352 (Hartree) NormRD= 0.0000000000579 SCF= 41 Eeigen=-1525.2507960076578 (Hartree) NormRD= 0.0000000000578 SCF= 42 Eeigen=-1525.2507959960883 (Hartree) NormRD= 0.0000000000577 SCF= 43 Eeigen=-1525.2507959845429 (Hartree) NormRD= 0.0000000000575 SCF= 44 Eeigen=-1525.2507959729917 (Hartree) NormRD= 0.0000000000574 SCF= 45 Eeigen=-1525.2507959614607 (Hartree) NormRD= 0.0000000000573 SCF= 46 Eeigen=-1525.2507959499269 (Hartree) NormRD= 0.0000000000572 SCF= 47 Eeigen=-1525.2507959383963 (Hartree) NormRD= 0.0000000000571 SCF= 48 Eeigen=-1525.2507959268974 (Hartree) NormRD= 0.0000000000570 SCF= 49 Eeigen=-1525.2507959153936 (Hartree) NormRD= 0.0000000000569 SCF= 50 Eeigen=-1525.2507959039001 (Hartree) NormRD= 0.0000000000567 SCF= 51 Eeigen=-1525.2507958924416 (Hartree) NormRD= 0.0000000000566 SCF= 52 Eeigen=-1525.2507958809749 (Hartree) NormRD= 0.0000000000565 SCF= 53 Eeigen=-1525.2507958695312 (Hartree) NormRD= 0.0000000000564 SCF= 54 Eeigen=-1525.2507958580857 (Hartree) NormRD= 0.0000000000563 SCF= 55 Eeigen=-1525.2507958466656 (Hartree) NormRD= 0.0000000000562 SCF= 56 Eeigen=-1525.2507958352398 (Hartree) NormRD= 0.0000000000561 SCF= 57 Eeigen=-1525.2507958238302 (Hartree) NormRD= 0.0000000000559 SCF= 58 Eeigen=-1525.2507958124449 (Hartree) NormRD= 0.0000000000558 SCF= 59 Eeigen=-1525.2507958010697 (Hartree) NormRD= 0.0000000000557 SCF= 60 Eeigen=-1525.2507957897114 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -489.0596949350054 n= 2 l= 0 -63.6379283798450 n= 2 l= 1 -56.1419469112187 n= 3 l= 0 -8.7359730883139 n= 3 l= 1 -6.3666583499661 n= 3 l= 2 -2.4447124424520 n= 4 l= 0 -0.7338952157684 n= 4 l= 1 -0.2834113120435 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1525.2507957897114 Ekin = 2666.3430311971902 EHart = 1108.2563112241050 Exc = -92.3372422715735 Eec = -6288.3371648290249 Etot = Ekin + EHart + Exc + Eec Etot = -2606.0750646793031 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.73390205575631 l mu 0 1 0.07684448079256 l mu 0 2 0.60803582454227 l mu 0 3 1.42206111407939 l mu 0 4 2.47839048627601 l mu 0 5 3.74454691838621 l mu 0 6 5.18751278638419 l mu 0 7 6.78711958692515 l mu 0 8 8.55867302276544 l mu 0 9 10.53763605292297 l mu 0 10 12.74047411510721 l mu 0 11 15.16258788260919 l mu 0 12 17.79718820700943 l mu 0 13 20.64324257685463 l mu 0 14 23.70227919322968 l mu 1 0 -0.28341112330631 l mu 1 1 0.20200177141365 l mu 1 2 0.78358440397412 l mu 1 3 1.62487954312630 l mu 1 4 2.70033879800336 l mu 1 5 3.98751829998775 l mu 1 6 5.47313018625486 l mu 1 7 7.15780554232973 l mu 1 8 9.05190512285289 l mu 1 9 11.16252066660239 l mu 1 10 13.48812680617409 l mu 1 11 16.02401209458519 l mu 1 12 18.76851202194480 l mu 1 13 21.72352673184068 l mu 1 14 24.89096805314189 l mu 2 0 0.16136273944444 l mu 2 1 0.52075399490653 l mu 2 2 1.15494776380675 l mu 2 3 2.02906771117104 l mu 2 4 3.12613219663530 l mu 2 5 4.44236301318459 l mu 2 6 5.98471814329454 l mu 2 7 7.75507845714211 l mu 2 8 9.74588559345484 l mu 2 9 11.94926168980869 l mu 2 10 14.36422799434754 l mu 2 11 16.99355968834070 l mu 2 12 19.83741553094084 l mu 2 13 22.89350348343951 l mu 2 14 26.16095842603768 l mu 3 0 0.39608412659765 l mu 3 1 0.90173058825143 l mu 3 2 1.58785812613700 l mu 3 3 2.47990724556193 l mu 3 4 3.59387431629362 l mu 3 5 4.94464884729230 l mu 3 6 6.53859284641440 l mu 3 7 8.37139125788504 l mu 3 8 10.43245396598934 l mu 3 9 12.71251591843722 l mu 3 10 15.20841145020163 l mu 3 11 17.92141571760144 l mu 3 12 20.85211975486014 l mu 3 13 23.99861079828617 l mu 3 14 27.35889782201667 l mu 4 0 0.61423630330158 l mu 4 1 1.28265784227360 l mu 4 2 2.13808009693472 l mu 4 3 3.20400839942482 l mu 4 4 4.49419141157754 l mu 4 5 6.01712064137261 l mu 4 6 7.77147677746021 l mu 4 7 9.75093827963017 l mu 4 8 11.95097900899446 l mu 4 9 14.37025381145692 l mu 4 10 17.00683639932275 l mu 4 11 19.85666583135770 l mu 4 12 22.91688926971560 l mu 4 13 26.18800037980307 l mu 4 14 29.67125443013800 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15