***************************************************** ***************************************************** 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 # # Lu_opt10.dat, Lu10a_1.pao # # # Lufcc_opt10.dat, Lu10b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Lu10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Lu10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 71 max.occupied.N 6 total.electron 71.0 valence.electron 11.0 # # 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 0.700 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 60 # 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 0.5 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # 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=-10891.4118087192328 (Hartree) NormRD=147547.3792005155410 SCF= 2 Eeigen=-9819.7088873567445 (Hartree) NormRD=136306.3440521028242 SCF= 3 Eeigen=-9817.8773738655109 (Hartree) NormRD=132589.9973230695468 SCF= 4 Eeigen=-10140.8792264794720 (Hartree) NormRD=32614.4144299808213 SCF= 5 Eeigen=-9055.3937472887828 (Hartree) NormRD=3642.7334578585474 SCF= 6 Eeigen=-9673.6297108257677 (Hartree) NormRD=686.2896421718449 SCF= 7 Eeigen=-8617.5036438836833 (Hartree) NormRD=277.2035272531118 SCF= 8 Eeigen=-10005.3203238245678 (Hartree) NormRD=240.7845644322419 SCF= 9 Eeigen=-8705.3439670247080 (Hartree) NormRD=222.1886152546331 SCF= 10 Eeigen=-9790.1248191797986 (Hartree) NormRD=214.5509388898095 SCF= 11 Eeigen=-8667.6369238205898 (Hartree) NormRD=228.2491515081618 SCF= 12 Eeigen=-9277.5552691984121 (Hartree) NormRD= 16.8192602356441 SCF= 13 Eeigen=-9030.0338600548694 (Hartree) NormRD= 4.8786176377077 SCF= 14 Eeigen=-8942.8535152083587 (Hartree) NormRD= 1.1710675615457 SCF= 15 Eeigen=-8946.1572460888401 (Hartree) NormRD= 0.4811932015197 SCF= 16 Eeigen=-8906.0713234000159 (Hartree) NormRD= 1.0561775373024 SCF= 17 Eeigen=-8927.2621129170766 (Hartree) NormRD= 0.0146002414858 SCF= 18 Eeigen=-8928.9435331246677 (Hartree) NormRD= 0.0022763019450 SCF= 19 Eeigen=-8929.2202391288265 (Hartree) NormRD= 0.0007659057168 SCF= 20 Eeigen=-8929.1720940251271 (Hartree) NormRD= 0.0002335432221 SCF= 21 Eeigen=-8929.1458486987194 (Hartree) NormRD= 0.0000379355676 SCF= 22 Eeigen=-8929.1618347347612 (Hartree) NormRD= 0.0000037393775 SCF= 23 Eeigen=-8929.1506865057545 (Hartree) NormRD= 0.0000005420205 SCF= 24 Eeigen=-8929.1760987886209 (Hartree) NormRD= 0.0000003411757 SCF= 25 Eeigen=-8929.1395138535481 (Hartree) NormRD= 0.0000008500740 SCF= 26 Eeigen=-8929.1569752314881 (Hartree) NormRD= 0.0000000580005 SCF= 27 Eeigen=-8929.1617920812296 (Hartree) NormRD= 0.0000000041124 SCF= 28 Eeigen=-8929.1628974397336 (Hartree) NormRD= 0.0000000011263 SCF= 29 Eeigen=-8929.1631987597884 (Hartree) NormRD= 0.0000000005134 SCF= 30 Eeigen=-8929.1632519002142 (Hartree) NormRD= 0.0000000002260 SCF= 31 Eeigen=-8929.1632919590447 (Hartree) NormRD= 0.0000000001537 SCF= 32 Eeigen=-8929.1632987452776 (Hartree) NormRD= 0.0000000001419 SCF= 33 Eeigen=-8929.1632997424040 (Hartree) NormRD= 0.0000000001401 SCF= 34 Eeigen=-8929.1632998970254 (Hartree) NormRD= 0.0000000001399 SCF= 35 Eeigen=-8929.1633000514885 (Hartree) NormRD= 0.0000000001396 SCF= 36 Eeigen=-8929.1633002057897 (Hartree) NormRD= 0.0000000001394 SCF= 37 Eeigen=-8929.1633003599109 (Hartree) NormRD= 0.0000000001391 SCF= 38 Eeigen=-8929.1633005138738 (Hartree) NormRD= 0.0000000001388 SCF= 39 Eeigen=-8929.1633006676784 (Hartree) NormRD= 0.0000000001386 SCF= 40 Eeigen=-8929.1633008213248 (Hartree) NormRD= 0.0000000001383 SCF= 41 Eeigen=-8929.1633009748020 (Hartree) NormRD= 0.0000000001380 SCF= 42 Eeigen=-8929.1633011281338 (Hartree) NormRD= 0.0000000001378 SCF= 43 Eeigen=-8929.1633012813090 (Hartree) NormRD= 0.0000000001375 SCF= 44 Eeigen=-8929.1633014343006 (Hartree) NormRD= 0.0000000001373 SCF= 45 Eeigen=-8929.1633015871448 (Hartree) NormRD= 0.0000000001370 SCF= 46 Eeigen=-8929.1633017398381 (Hartree) NormRD= 0.0000000001367 SCF= 47 Eeigen=-8929.1633018923658 (Hartree) NormRD= 0.0000000001365 SCF= 48 Eeigen=-8929.1633020447189 (Hartree) NormRD= 0.0000000001362 SCF= 49 Eeigen=-8929.1633021969228 (Hartree) NormRD= 0.0000000001360 SCF= 50 Eeigen=-8929.1633023489921 (Hartree) NormRD= 0.0000000001357 SCF= 51 Eeigen=-8929.1633025008850 (Hartree) NormRD= 0.0000000001355 SCF= 52 Eeigen=-8929.1633026526415 (Hartree) NormRD= 0.0000000001352 SCF= 53 Eeigen=-8929.1633028042361 (Hartree) NormRD= 0.0000000001349 SCF= 54 Eeigen=-8929.1633029556524 (Hartree) NormRD= 0.0000000001347 SCF= 55 Eeigen=-8929.1633031069305 (Hartree) NormRD= 0.0000000001344 SCF= 56 Eeigen=-8929.1633032580467 (Hartree) NormRD= 0.0000000001342 SCF= 57 Eeigen=-8929.1633034089937 (Hartree) NormRD= 0.0000000001339 SCF= 58 Eeigen=-8929.1633035598115 (Hartree) NormRD= 0.0000000001337 SCF= 59 Eeigen=-8929.1633037104712 (Hartree) NormRD= 0.0000000001334 SCF= 60 Eeigen=-8929.1633038609580 (Hartree) NormRD= 0.0000000001332 SCF= 61 Eeigen=-8929.1633040112774 (Hartree) NormRD= 0.0000000001329 SCF= 62 Eeigen=-8929.1633041614768 (Hartree) NormRD= 0.0000000001327 SCF= 63 Eeigen=-8929.1633043114889 (Hartree) NormRD= 0.0000000001324 SCF= 64 Eeigen=-8929.1633044613664 (Hartree) NormRD= 0.0000000001322 SCF= 65 Eeigen=-8929.1633046110910 (Hartree) NormRD= 0.0000000001319 SCF= 66 Eeigen=-8929.1633047606610 (Hartree) NormRD= 0.0000000001317 SCF= 67 Eeigen=-8929.1633049100728 (Hartree) NormRD= 0.0000000001314 SCF= 68 Eeigen=-8929.1633050593337 (Hartree) NormRD= 0.0000000001312 SCF= 69 Eeigen=-8929.1633052084489 (Hartree) NormRD= 0.0000000001309 SCF= 70 Eeigen=-8929.1633053574005 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2320.0205034935925 n= 2 l= 0 -394.8578525450316 n= 2 l= 1 -347.5936910590503 n= 3 l= 0 -89.4821108712691 n= 3 l= 1 -75.2825058201434 n= 3 l= 2 -58.1640952353645 n= 4 l= 0 -17.8065070845452 n= 4 l= 1 -13.1424332248935 n= 4 l= 2 -7.0394656978815 n= 4 l= 3 -0.3489687076541 n= 5 l= 0 -2.2327222922701 n= 5 l= 1 -1.1564315810451 n= 5 l= 2 -0.0589660155608 n= 6 l= 0 -0.1667027090051 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -8929.1633053574005 Ekin = 16052.8918952758595 EHart = 5719.3963283586463 Exc = -298.1057268500060 Eec = -36033.3291453779093 Etot = Ekin + EHart + Exc + Eec Etot = -14559.1466485934088 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -2.23274348267625 l mu 0 1 -0.16949255067749 l mu 0 2 -0.12918836708223 l mu 0 3 0.15875588444017 l mu 0 4 0.58698837045870 l mu 0 5 1.14431870384498 l mu 0 6 1.82231094238087 l mu 0 7 2.61435551152566 l mu 0 8 3.51433626675497 l mu 0 9 4.51648020432188 l mu 0 10 5.61512367716550 l mu 0 11 6.80539043703303 l mu 0 12 8.08501238459188 l mu 0 13 9.45586779638077 l mu 0 14 10.92312596470541 l mu 1 0 -1.15644625141785 l mu 1 1 -0.31794081022675 l mu 1 2 -0.03980714770095 l mu 1 3 0.27900646352071 l mu 1 4 0.73381250812074 l mu 1 5 1.31492620219456 l mu 1 6 2.01551083555398 l mu 1 7 2.83071844038172 l mu 1 8 3.75615771654927 l mu 1 9 4.78805961812133 l mu 1 10 5.92331545623766 l mu 1 11 7.15939098909297 l mu 1 12 8.49455851082960 l mu 1 13 9.92829940655541 l mu 1 14 11.46133395156389 l mu 2 0 -0.05895780070437 l mu 2 1 -0.10457933792797 l mu 2 2 0.13408728242413 l mu 2 3 0.50651891012654 l mu 2 4 1.00054157591129 l mu 2 5 1.61129093815703 l mu 2 6 2.33484093321172 l mu 2 7 3.16837045891438 l mu 2 8 4.10946995722431 l mu 2 9 5.15620180171287 l mu 2 10 6.30770608486770 l mu 2 11 7.56405561329800 l mu 2 12 8.92556630219677 l mu 2 13 10.39228264237079 l mu 2 14 11.96387343703115 l mu 3 0 -0.02134175260468 l mu 3 1 0.18052835060462 l mu 3 2 0.49910855648448 l mu 3 3 0.92013789310098 l mu 3 4 1.44491103842484 l mu 3 5 2.07501305689661 l mu 3 6 2.81765718095726 l mu 3 7 3.67909620856564 l mu 3 8 4.65906535644708 l mu 3 9 5.75176346341685 l mu 3 10 6.95048682339585 l mu 3 11 8.25191858449708 l mu 3 12 9.65703726462186 l mu 3 13 11.16810086355118 l mu 3 14 12.78539790400157 l mu 4 0 0.11635680920528 l mu 4 1 0.39533805288224 l mu 4 2 0.79308260612681 l mu 4 3 1.30676404158059 l mu 4 4 1.93407768021301 l mu 4 5 2.67007765871915 l mu 4 6 3.50477632334506 l mu 4 7 4.42992857723075 l mu 4 8 5.44753022118565 l mu 4 9 6.56894457370596 l mu 4 10 7.80295146219736 l mu 4 11 9.15026235184901 l mu 4 12 10.60786818355459 l mu 4 13 12.17316765364137 l mu 4 14 13.84478744882612 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15