***************************************************** ***************************************************** 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 # # Os_opt11.dat, Os11a_1.pao # # # Osfcc_opt11.dat, Os11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Os11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Os11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 76 max.occupied.N 6 total.electron 76.0 valence.electron 14.0 # # 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 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 0.600 # 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 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.00 # default=smallest_cutoff_vps local.origin.ratio 1.90 # 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 0.3 # 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 11.0 # 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 6000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-13533.0352781122001 (Hartree) NormRD=198693.7631070491916 SCF= 2 Eeigen=-11697.5539795349869 (Hartree) NormRD=194780.3469311552471 SCF= 3 Eeigen=-11561.6777129653838 (Hartree) NormRD=167899.6317543686600 SCF= 4 Eeigen=-11237.5649141336635 (Hartree) NormRD=62957.1619673820896 SCF= 5 Eeigen=-10803.9938239073672 (Hartree) NormRD=8654.1141479140533 SCF= 6 Eeigen=-10591.4247906061573 (Hartree) NormRD=1264.4087804203918 SCF= 7 Eeigen=-10644.2016009794152 (Hartree) NormRD=189.1010107654847 SCF= 8 Eeigen=-10607.1948063485797 (Hartree) NormRD= 28.8443713097507 SCF= 9 Eeigen=-10628.2939906074862 (Hartree) NormRD= 4.6194471596735 SCF= 10 Eeigen=-10611.7549042712835 (Hartree) NormRD= 0.7274578000203 SCF= 11 Eeigen=-10621.5694783013932 (Hartree) NormRD= 0.1235738547959 SCF= 12 Eeigen=-10614.5480902669915 (Hartree) NormRD= 0.0216063842777 SCF= 13 Eeigen=-10618.9957776795636 (Hartree) NormRD= 0.0050767600533 SCF= 14 Eeigen=-10615.9415692037674 (Hartree) NormRD= 0.0013422550619 SCF= 15 Eeigen=-10617.9356515825530 (Hartree) NormRD= 0.0005130347304 SCF= 16 Eeigen=-10616.5920452133960 (Hartree) NormRD= 0.0001974949924 SCF= 17 Eeigen=-10617.4801159595318 (Hartree) NormRD= 0.0000876962941 SCF= 18 Eeigen=-10616.8862272787937 (Hartree) NormRD= 0.0000375580178 SCF= 19 Eeigen=-10617.2805952626113 (Hartree) NormRD= 0.0000168133309 SCF= 20 Eeigen=-10617.0176060305912 (Hartree) NormRD= 0.0000073777437 SCF= 21 Eeigen=-10617.1925395703893 (Hartree) NormRD= 0.0000032862547 SCF= 22 Eeigen=-10617.0760020201615 (Hartree) NormRD= 0.0000014517948 SCF= 23 Eeigen=-10617.1535672789596 (Hartree) NormRD= 0.0000006448146 SCF= 24 Eeigen=-10617.1019132726269 (Hartree) NormRD= 0.0000002855006 SCF= 25 Eeigen=-10617.1363008993412 (Hartree) NormRD= 0.0000001266520 SCF= 26 Eeigen=-10617.1134037476240 (Hartree) NormRD= 0.0000000561198 SCF= 27 Eeigen=-10617.1286480853250 (Hartree) NormRD= 0.0000000248849 SCF= 28 Eeigen=-10617.1184978549863 (Hartree) NormRD= 0.0000000110304 SCF= 29 Eeigen=-10617.1252560365210 (Hartree) NormRD= 0.0000000048906 SCF= 30 Eeigen=-10617.1207561916053 (Hartree) NormRD= 0.0000000021672 SCF= 31 Eeigen=-10617.1237519788501 (Hartree) NormRD= 0.0000000009606 SCF= 32 Eeigen=-10617.1217575214851 (Hartree) NormRD= 0.0000000004260 SCF= 33 Eeigen=-10617.1230332524119 (Hartree) NormRD= 0.0000000001534 SCF= 34 Eeigen=-10617.1227071334524 (Hartree) NormRD= 0.0000000000156 SCF= 35 Eeigen=-10617.1226912036818 (Hartree) NormRD= 0.0000000000125 SCF= 36 Eeigen=-10617.1226908252120 (Hartree) NormRD= 0.0000000000124 SCF= 37 Eeigen=-10617.1226904477462 (Hartree) NormRD= 0.0000000000123 SCF= 38 Eeigen=-10617.1226900713391 (Hartree) NormRD= 0.0000000000122 SCF= 39 Eeigen=-10617.1226896959452 (Hartree) NormRD= 0.0000000000122 SCF= 40 Eeigen=-10617.1226893216026 (Hartree) NormRD= 0.0000000000121 SCF= 41 Eeigen=-10617.1226889483005 (Hartree) NormRD= 0.0000000000120 SCF= 42 Eeigen=-10617.1226885760389 (Hartree) NormRD= 0.0000000000120 SCF= 43 Eeigen=-10617.1226882048122 (Hartree) NormRD= 0.0000000000119 SCF= 44 Eeigen=-10617.1226878346079 (Hartree) NormRD= 0.0000000000118 SCF= 45 Eeigen=-10617.1226874654421 (Hartree) NormRD= 0.0000000000118 SCF= 46 Eeigen=-10617.1226870972860 (Hartree) NormRD= 0.0000000000117 SCF= 47 Eeigen=-10617.1226867301630 (Hartree) NormRD= 0.0000000000117 SCF= 48 Eeigen=-10617.1226863640695 (Hartree) NormRD= 0.0000000000116 SCF= 49 Eeigen=-10617.1226859989692 (Hartree) NormRD= 0.0000000000115 SCF= 50 Eeigen=-10617.1226856348876 (Hartree) NormRD= 0.0000000000115 SCF= 51 Eeigen=-10617.1226852718246 (Hartree) NormRD= 0.0000000000114 SCF= 52 Eeigen=-10617.1226849097675 (Hartree) NormRD= 0.0000000000113 SCF= 53 Eeigen=-10617.1226845487236 (Hartree) NormRD= 0.0000000000113 SCF= 54 Eeigen=-10617.1226841886655 (Hartree) NormRD= 0.0000000000112 SCF= 55 Eeigen=-10617.1226838296152 (Hartree) NormRD= 0.0000000000111 SCF= 56 Eeigen=-10617.1226834715762 (Hartree) NormRD= 0.0000000000111 SCF= 57 Eeigen=-10617.1226831145195 (Hartree) NormRD= 0.0000000000110 SCF= 58 Eeigen=-10617.1226827584287 (Hartree) NormRD= 0.0000000000110 SCF= 59 Eeigen=-10617.1226824033583 (Hartree) NormRD= 0.0000000000109 SCF= 60 Eeigen=-10617.1226820492557 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2709.5013818315610 n= 2 l= 0 -471.7816595186201 n= 2 l= 1 -411.1281787605429 n= 3 l= 0 -109.7960038079586 n= 3 l= 1 -91.9666269524251 n= 3 l= 2 -71.9467356643910 n= 4 l= 0 -23.1699563088321 n= 4 l= 1 -17.3152391973495 n= 4 l= 2 -10.0177418378757 n= 4 l= 3 -1.9123988913442 n= 5 l= 0 -3.3566333699279 n= 5 l= 1 -1.8670073252746 n= 5 l= 2 -0.2300398352180 n= 6 l= 0 -0.2252502245548 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -10617.1226820492557 Ekin = 19321.4990188039519 EHart = 6731.5262901722399 Exc = -335.5761416864659 Eec = -42965.4516101117115 Etot = Ekin + EHart + Exc + Eec Etot = -17248.0024428219840 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.22525106094717 l mu 0 1 0.04203006380992 l mu 0 2 0.26904268503859 l mu 0 3 0.60528574352264 l mu 0 4 1.03972710251755 l mu 0 5 1.55963738488095 l mu 0 6 2.14944166990211 l mu 0 7 2.79680101805911 l mu 0 8 3.50475574548976 l mu 0 9 4.29023193997189 l mu 0 10 5.16391919420391 l mu 0 11 6.12558457407335 l mu 0 12 7.17302314712386 l mu 0 13 8.30576847008253 l mu 0 14 9.52373948100576 l mu 1 0 -1.86704210808322 l mu 1 1 -0.04469726508066 l mu 1 2 0.11775872857518 l mu 1 3 0.37310640955853 l mu 1 4 0.73624421131395 l mu 1 5 1.20049151508815 l mu 1 6 1.76325238420121 l mu 1 7 2.42166024983516 l mu 1 8 3.17333799020752 l mu 1 9 4.01629984237820 l mu 1 10 4.94871812306182 l mu 1 11 5.96883252161308 l mu 1 12 7.07496073872528 l mu 1 13 8.26555298648381 l mu 1 14 9.53928374818615 l mu 2 0 -0.23004056141911 l mu 2 1 0.08490901477305 l mu 2 2 0.27883777452364 l mu 2 3 0.57546500794679 l mu 2 4 0.97326434199701 l mu 2 5 1.46702239274781 l mu 2 6 2.05386713890251 l mu 2 7 2.73221408667275 l mu 2 8 3.50053264108004 l mu 2 9 4.35746860259597 l mu 2 10 5.30196148009834 l mu 2 11 6.33326019205025 l mu 2 12 7.45091266766169 l mu 2 13 8.65470848799566 l mu 2 14 9.94456346893236 l mu 3 0 0.15614210057559 l mu 3 1 0.35861637124386 l mu 3 2 0.62844343675204 l mu 3 3 0.97495109837904 l mu 3 4 1.40216556137150 l mu 3 5 1.91471608418991 l mu 3 6 2.51594988790967 l mu 3 7 3.20746414784160 l mu 3 8 3.99092750460524 l mu 3 9 4.86757898322291 l mu 3 10 5.83746237564303 l mu 3 11 6.89931288328367 l mu 3 12 8.05098408322859 l mu 3 13 9.29016495035286 l mu 3 14 10.61511983662762 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15