***************************************************** ***************************************************** 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 # # Po_opt12.dat, Po12a_1.pao # # # Posc_opt12.dat, Po12b_1.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Po12.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Po12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 84 max.occupied.N 6 total.electron 84.0 valence.electron 16.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 1000 # default=2000 # # SCF # scf.maxIter 70 # 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 0.350 # 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 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smallest_cutoff_vps local.origin.ratio 1.80 # 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 100 # 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 0.4 # default=1.0 pcc.ratio.origin 7.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # default=5.0 (Bohr) height.of.wall 30000.0 # 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 4000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-18256.7471266960638 (Hartree) NormRD=319559.9355796603486 SCF= 2 Eeigen=-15384.2631298610795 (Hartree) NormRD=329682.9610891580814 SCF= 3 Eeigen=-14806.6970746164170 (Hartree) NormRD=304193.8525085168076 SCF= 4 Eeigen=-14805.3236031755059 (Hartree) NormRD=296094.7939706610632 SCF= 5 Eeigen=-15124.7427700391054 (Hartree) NormRD=119427.2685468649142 SCF= 6 Eeigen=-14408.4090348543996 (Hartree) NormRD=46328.7331033254668 SCF= 7 Eeigen=-14014.8548308258287 (Hartree) NormRD=18595.5280056451738 SCF= 8 Eeigen=-13867.8406433825730 (Hartree) NormRD=7551.0320787975061 SCF= 9 Eeigen=-13812.2418538282327 (Hartree) NormRD=3072.8514905486913 SCF= 10 Eeigen=-13795.7694561229364 (Hartree) NormRD=1255.1951621284045 SCF= 11 Eeigen=-13793.1329764849179 (Hartree) NormRD=514.7174724066957 SCF= 12 Eeigen=-13794.2238359904331 (Hartree) NormRD=211.8637280752428 SCF= 13 Eeigen=-13795.7880860447040 (Hartree) NormRD= 87.5025169431384 SCF= 14 Eeigen=-13797.0129909005555 (Hartree) NormRD= 36.2461729575434 SCF= 15 Eeigen=-13797.8102525980867 (Hartree) NormRD= 15.0514985583482 SCF= 16 Eeigen=-13798.2737429146437 (Hartree) NormRD= 6.2630861161464 SCF= 17 Eeigen=-13798.5180365169508 (Hartree) NormRD= 2.6105165284659 SCF= 18 Eeigen=-13798.6329863242718 (Hartree) NormRD= 1.0895723891822 SCF= 19 Eeigen=-13798.6778441344650 (Hartree) NormRD= 0.4552619546658 SCF= 20 Eeigen=-13798.6878589804455 (Hartree) NormRD= 0.1903906039507 SCF= 21 Eeigen=-13798.6824821928094 (Hartree) NormRD= 0.0796761247110 SCF= 22 Eeigen=-13798.6717339477873 (Hartree) NormRD= 0.0333613045265 SCF= 23 Eeigen=-13798.6603657156938 (Hartree) NormRD= 0.0139744670348 SCF= 24 Eeigen=-13798.6503455689162 (Hartree) NormRD= 0.0058554462908 SCF= 25 Eeigen=-13798.6422601555551 (Hartree) NormRD= 0.0024540344306 SCF= 26 Eeigen=-13798.6360680660255 (Hartree) NormRD= 0.0010286496702 SCF= 27 Eeigen=-13798.6314869844027 (Hartree) NormRD= 0.0004312176578 SCF= 28 Eeigen=-13798.6281798374039 (Hartree) NormRD= 0.0001807792161 SCF= 29 Eeigen=-13798.6258356376202 (Hartree) NormRD= 0.0000757893867 SCF= 30 Eeigen=-13798.6241976498186 (Hartree) NormRD= 0.0000317734288 SCF= 31 Eeigen=-13798.6230657413089 (Hartree) NormRD= 0.0000133200627 SCF= 32 Eeigen=-13798.6222906181720 (Hartree) NormRD= 0.0000055837746 SCF= 33 Eeigen=-13798.6217637600912 (Hartree) NormRD= 0.0000023405800 SCF= 34 Eeigen=-13798.6214080018835 (Hartree) NormRD= 0.0000009810462 SCF= 35 Eeigen=-13798.6211692045126 (Hartree) NormRD= 0.0000004111716 SCF= 36 Eeigen=-13798.6210094846556 (Hartree) NormRD= 0.0000001723148 SCF= 37 Eeigen=-13798.6209031912094 (Hartree) NormRD= 0.0000000722083 SCF= 38 Eeigen=-13798.6208326600463 (Hartree) NormRD= 0.0000000302563 SCF= 39 Eeigen=-13798.6207859981241 (Hartree) NormRD= 0.0000000126768 SCF= 40 Eeigen=-13798.6207552127162 (Hartree) NormRD= 0.0000000053109 SCF= 41 Eeigen=-13798.6207349513497 (Hartree) NormRD= 0.0000000022248 SCF= 42 Eeigen=-13798.6207216460152 (Hartree) NormRD= 0.0000000009319 SCF= 43 Eeigen=-13798.6207129260765 (Hartree) NormRD= 0.0000000003903 SCF= 44 Eeigen=-13798.6207076098744 (Hartree) NormRD= 0.0000000001758 SCF= 45 Eeigen=-13798.6207062054928 (Hartree) NormRD= 0.0000000001336 SCF= 46 Eeigen=-13798.6207059897715 (Hartree) NormRD= 0.0000000001276 SCF= 47 Eeigen=-13798.6207059616445 (Hartree) NormRD= 0.0000000001269 SCF= 48 Eeigen=-13798.6207059522148 (Hartree) NormRD= 0.0000000001266 SCF= 49 Eeigen=-13798.6207059428561 (Hartree) NormRD= 0.0000000001264 SCF= 50 Eeigen=-13798.6207059334793 (Hartree) NormRD= 0.0000000001261 SCF= 51 Eeigen=-13798.6207059241351 (Hartree) NormRD= 0.0000000001258 SCF= 52 Eeigen=-13798.6207059147837 (Hartree) NormRD= 0.0000000001256 SCF= 53 Eeigen=-13798.6207059054250 (Hartree) NormRD= 0.0000000001253 SCF= 54 Eeigen=-13798.6207058960754 (Hartree) NormRD= 0.0000000001251 SCF= 55 Eeigen=-13798.6207058867531 (Hartree) NormRD= 0.0000000001248 SCF= 56 Eeigen=-13798.6207058774598 (Hartree) NormRD= 0.0000000001246 SCF= 57 Eeigen=-13798.6207058681284 (Hartree) NormRD= 0.0000000001243 SCF= 58 Eeigen=-13798.6207058588443 (Hartree) NormRD= 0.0000000001241 SCF= 59 Eeigen=-13798.6207058495565 (Hartree) NormRD= 0.0000000001238 SCF= 60 Eeigen=-13798.6207058402852 (Hartree) NormRD= 0.0000000001236 SCF= 61 Eeigen=-13798.6207058310192 (Hartree) NormRD= 0.0000000001233 SCF= 62 Eeigen=-13798.6207058217697 (Hartree) NormRD= 0.0000000001231 SCF= 63 Eeigen=-13798.6207058125019 (Hartree) NormRD= 0.0000000001228 SCF= 64 Eeigen=-13798.6207058032523 (Hartree) NormRD= 0.0000000001226 SCF= 65 Eeigen=-13798.6207057940173 (Hartree) NormRD= 0.0000000001223 SCF= 66 Eeigen=-13798.6207057848042 (Hartree) NormRD= 0.0000000001221 SCF= 67 Eeigen=-13798.6207057755637 (Hartree) NormRD= 0.0000000001218 SCF= 68 Eeigen=-13798.6207057663596 (Hartree) NormRD= 0.0000000001216 SCF= 69 Eeigen=-13798.6207057571137 (Hartree) NormRD= 0.0000000001214 SCF= 70 Eeigen=-13798.6207057479442 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3419.5847072975621 n= 2 l= 0 -616.9562877744872 n= 2 l= 1 -526.8109580838822 n= 3 l= 0 -149.7473226049411 n= 3 l= 1 -124.0588572723007 n= 3 l= 2 -98.4921794467328 n= 4 l= 0 -34.8284949622668 n= 4 l= 1 -26.4027799061899 n= 4 l= 2 -16.8469881784449 n= 4 l= 3 -6.3632320094137 n= 5 l= 0 -6.2998167161760 n= 5 l= 1 -3.8996394640999 n= 5 l= 2 -1.2211706537054 n= 6 l= 0 -0.6195288498054 n= 6 l= 1 -0.2065875145018 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -13798.6207057479442 Ekin = 25595.0015666128929 EHart = 8503.2368684061184 Exc = -398.9623954733215 Eec = -55881.6135577399109 Etot = Ekin + EHart + Exc + Eec Etot = -22182.3375181942210 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.61953225653633 l mu 0 1 -0.23393629241513 l mu 0 2 -0.03522955474578 l mu 0 3 0.19714108160260 l mu 0 4 0.52569510708903 l mu 0 5 0.94046189866017 l mu 0 6 1.43514279724731 l mu 0 7 2.00393178937045 l mu 0 8 2.64061283697811 l mu 0 9 3.33888920391511 l mu 0 10 4.09410649142596 l mu 0 11 4.90595188805845 l mu 0 12 5.77920088336489 l mu 0 13 6.72027417821206 l mu 0 14 7.73312245230179 l mu 1 0 -0.20658825838654 l mu 1 1 -0.13613292721898 l mu 1 2 0.04135973918822 l mu 1 3 0.29786140612222 l mu 1 4 0.64506143401170 l mu 1 5 1.07356664360174 l mu 1 6 1.57672836357590 l mu 1 7 2.14958959228698 l mu 1 8 2.78927763660342 l mu 1 9 3.49575253919160 l mu 1 10 4.27099400716255 l mu 1 11 5.11687251648961 l mu 1 12 6.03381978282952 l mu 1 13 7.02124765180326 l mu 1 14 8.07865952492701 l mu 2 0 -1.22118704790705 l mu 2 1 -0.19474270647471 l mu 2 2 -0.02199191008476 l mu 2 3 0.17922055304350 l mu 2 4 0.47125808435688 l mu 2 5 0.84839130784409 l mu 2 6 1.30820173089836 l mu 2 7 1.84830751611794 l mu 2 8 2.46688996803518 l mu 2 9 3.16259480072964 l mu 2 10 3.93433034224472 l mu 2 11 4.78116920136824 l mu 2 12 5.70232190606044 l mu 2 13 6.69713248942175 l mu 2 14 7.76507669153900 l mu 3 0 -0.04713388745760 l mu 3 1 0.04483611419950 l mu 3 2 0.21449020525032 l mu 3 3 0.46672524442980 l mu 3 4 0.79897467666229 l mu 3 5 1.21174294103742 l mu 3 6 1.70366407988335 l mu 3 7 2.27413937871932 l mu 3 8 2.92269046343393 l mu 3 9 3.64864352563434 l mu 3 10 4.45115670982708 l mu 3 11 5.32926799359900 l mu 3 12 6.28195579335493 l mu 3 13 7.30825248299431 l mu 3 14 8.40738636230083 l mu 4 0 0.07445018328628 l mu 4 1 0.26477455503793 l mu 4 2 0.52518622877784 l mu 4 3 0.85525398043890 l mu 4 4 1.25862611762681 l mu 4 5 1.73635390291230 l mu 4 6 2.29001144348090 l mu 4 7 2.92027594124508 l mu 4 8 3.62668913085247 l mu 4 9 4.40818014908931 l mu 4 10 5.26350544578249 l mu 4 11 6.19157360332687 l mu 4 12 7.19166835281928 l mu 4 13 8.26350288571247 l mu 4 14 9.40710282959551 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15