***************************************************** ***************************************************** 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 # # Hg_opt.dat, Hg10a_1.pao # # # Hgfcc_opt.dat, Hg10b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Hg10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Hg10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 80 max.occupied.N 6 total.electron 80.0 valence.electron 18.0 # # 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 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 0.800 # 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 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.20 # default=smallest_cutoff_vps local.origin.ratio 2.22 # 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 0.2 # 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 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 4000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-16084.7388778761269 (Hartree) NormRD=44849.3849399657483 SCF= 2 Eeigen=-12393.1477525298415 (Hartree) NormRD=26721.1031666756935 SCF= 3 Eeigen=-12333.0708657946761 (Hartree) NormRD=26481.9791776364982 SCF= 4 Eeigen=-12314.0174892518262 (Hartree) NormRD=13078.9524863645365 SCF= 5 Eeigen=-12267.0829015930540 (Hartree) NormRD=2483.6154404573713 SCF= 6 Eeigen=-12154.8858440100412 (Hartree) NormRD=297.1219128638089 SCF= 7 Eeigen=-12153.3439684211462 (Hartree) NormRD= 37.3523323097054 SCF= 8 Eeigen=-12066.8294359312022 (Hartree) NormRD= 2.0737886205086 SCF= 9 Eeigen=-12160.2303236928237 (Hartree) NormRD= 1.3960506817969 SCF= 10 Eeigen=-12053.6346300473779 (Hartree) NormRD= 1.7074056006448 SCF= 11 Eeigen=-12110.8927345889460 (Hartree) NormRD= 0.0024781138043 SCF= 12 Eeigen=-12108.0490546682959 (Hartree) NormRD= 0.0008149018818 SCF= 13 Eeigen=-12107.9754839632787 (Hartree) NormRD= 0.0000909661120 SCF= 14 Eeigen=-12107.9739798323517 (Hartree) NormRD= 0.0000104158714 SCF= 15 Eeigen=-12107.8855670842913 (Hartree) NormRD= 0.0000012797439 SCF= 16 Eeigen=-12107.9424780015870 (Hartree) NormRD= 0.0000005161124 SCF= 17 Eeigen=-12107.8712167734029 (Hartree) NormRD= 0.0000007253477 SCF= 18 Eeigen=-12107.9058223038410 (Hartree) NormRD= 0.0000000073457 SCF= 19 Eeigen=-12107.9091626222962 (Hartree) NormRD= 0.0000000002548 SCF= 20 Eeigen=-12107.9094544849213 (Hartree) NormRD= 0.0000000000789 SCF= 21 Eeigen=-12107.9094571709738 (Hartree) NormRD= 0.0000000000651 SCF= 22 Eeigen=-12107.9094573168913 (Hartree) NormRD= 0.0000000000642 SCF= 23 Eeigen=-12107.9094573371985 (Hartree) NormRD= 0.0000000000641 SCF= 24 Eeigen=-12107.9094573574475 (Hartree) NormRD= 0.0000000000639 SCF= 25 Eeigen=-12107.9094573776019 (Hartree) NormRD= 0.0000000000638 SCF= 26 Eeigen=-12107.9094573976599 (Hartree) NormRD= 0.0000000000637 SCF= 27 Eeigen=-12107.9094574176415 (Hartree) NormRD= 0.0000000000635 SCF= 28 Eeigen=-12107.9094574375522 (Hartree) NormRD= 0.0000000000634 SCF= 29 Eeigen=-12107.9094574573719 (Hartree) NormRD= 0.0000000000633 SCF= 30 Eeigen=-12107.9094574771552 (Hartree) NormRD= 0.0000000000631 SCF= 31 Eeigen=-12107.9094574968458 (Hartree) NormRD= 0.0000000000630 SCF= 32 Eeigen=-12107.9094575164218 (Hartree) NormRD= 0.0000000000629 SCF= 33 Eeigen=-12107.9094575358904 (Hartree) NormRD= 0.0000000000627 SCF= 34 Eeigen=-12107.9094575552972 (Hartree) NormRD= 0.0000000000626 SCF= 35 Eeigen=-12107.9094575747313 (Hartree) NormRD= 0.0000000000625 SCF= 36 Eeigen=-12107.9094575940071 (Hartree) NormRD= 0.0000000000624 SCF= 37 Eeigen=-12107.9094576132429 (Hartree) NormRD= 0.0000000000622 SCF= 38 Eeigen=-12107.9094576323205 (Hartree) NormRD= 0.0000000000621 SCF= 39 Eeigen=-12107.9094576513544 (Hartree) NormRD= 0.0000000000620 SCF= 40 Eeigen=-12107.9094576703719 (Hartree) NormRD= 0.0000000000619 SCF= 41 Eeigen=-12107.9094576892639 (Hartree) NormRD= 0.0000000000617 SCF= 42 Eeigen=-12107.9094577081232 (Hartree) NormRD= 0.0000000000616 SCF= 43 Eeigen=-12107.9094577269570 (Hartree) NormRD= 0.0000000000615 SCF= 44 Eeigen=-12107.9094577456435 (Hartree) NormRD= 0.0000000000613 SCF= 45 Eeigen=-12107.9094577642354 (Hartree) NormRD= 0.0000000000612 SCF= 46 Eeigen=-12107.9094577828237 (Hartree) NormRD= 0.0000000000611 SCF= 47 Eeigen=-12107.9094578013191 (Hartree) NormRD= 0.0000000000610 SCF= 48 Eeigen=-12107.9094578197455 (Hartree) NormRD= 0.0000000000608 SCF= 49 Eeigen=-12107.9094578380882 (Hartree) NormRD= 0.0000000000607 SCF= 50 Eeigen=-12107.9094578563618 (Hartree) NormRD= 0.0000000000606 SCF= 51 Eeigen=-12107.9094578745644 (Hartree) NormRD= 0.0000000000605 SCF= 52 Eeigen=-12107.9094578926688 (Hartree) NormRD= 0.0000000000603 SCF= 53 Eeigen=-12107.9094579107150 (Hartree) NormRD= 0.0000000000602 SCF= 54 Eeigen=-12107.9094579286866 (Hartree) NormRD= 0.0000000000601 SCF= 55 Eeigen=-12107.9094579466218 (Hartree) NormRD= 0.0000000000600 SCF= 56 Eeigen=-12107.9094579644589 (Hartree) NormRD= 0.0000000000599 SCF= 57 Eeigen=-12107.9094579822340 (Hartree) NormRD= 0.0000000000597 SCF= 58 Eeigen=-12107.9094579998437 (Hartree) NormRD= 0.0000000000596 SCF= 59 Eeigen=-12107.9094580174915 (Hartree) NormRD= 0.0000000000595 SCF= 60 Eeigen=-12107.9094580350284 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3050.1500222739223 n= 2 l= 0 -540.4292181503586 n= 2 l= 1 -466.4521465247523 n= 3 l= 0 -128.2523794020553 n= 3 l= 1 -106.8557883428794 n= 3 l= 2 -84.2121919540260 n= 4 l= 0 -28.1983647315713 n= 4 l= 1 -21.1746173166037 n= 4 l= 2 -12.8028220864001 n= 4 l= 3 -3.5257588911705 n= 5 l= 0 -4.3314536710759 n= 5 l= 1 -2.4425958810521 n= 5 l= 2 -0.3625690341479 n= 6 l= 0 -0.2496189816052 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12107.9094580350284 Ekin = 22284.2101232879322 EHart = 7617.1735707317775 Exc = -367.2135405067108 Eec = -49149.1740290994130 Etot = Ekin + EHart + Exc + Eec Etot = -19615.0038755864152 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.24962025553270 l mu 0 1 0.05792366068166 l mu 0 2 0.33304636012037 l mu 0 3 0.74130255888356 l mu 0 4 1.26951171406330 l mu 0 5 1.90379760183843 l mu 0 6 2.62674641991164 l mu 0 7 3.42181207330744 l mu 0 8 4.28676249317441 l mu 0 9 5.23939977996407 l mu 0 10 6.29665473830856 l mu 0 11 7.46131498646251 l mu 0 12 8.73071779300615 l mu 0 13 10.10378117562802 l mu 0 14 11.58045908230774 l mu 1 0 -2.44262917620948 l mu 1 1 -0.03508464893533 l mu 1 2 0.15195681779755 l mu 1 3 0.45940126476008 l mu 1 4 0.89715590266630 l mu 1 5 1.45750469606252 l mu 1 6 2.13670716302031 l mu 1 7 2.93097833650748 l mu 1 8 3.83701783189485 l mu 1 9 4.85190538744965 l mu 1 10 5.97297517491136 l mu 1 11 7.19785963747265 l mu 1 12 8.52466239969258 l mu 1 13 9.95217112487315 l mu 1 14 11.47999644978682 l mu 2 0 -0.36257291606527 l mu 2 1 0.10766489610224 l mu 2 2 0.33999714489797 l mu 2 3 0.69677004245883 l mu 2 4 1.17594079186165 l mu 2 5 1.77179429722123 l mu 2 6 2.48089912344934 l mu 2 7 3.30108505183705 l mu 2 8 4.23040216012219 l mu 2 9 5.26720369476198 l mu 2 10 6.41025479283986 l mu 2 11 7.65875748584534 l mu 2 12 9.01229382583625 l mu 2 13 10.47068627441930 l mu 2 14 12.03381620129730 l mu 3 0 0.19667750395812 l mu 3 1 0.44938015558118 l mu 3 2 0.77731255656778 l mu 3 3 1.18662962382408 l mu 3 4 1.69266295638871 l mu 3 5 2.31028305577978 l mu 3 6 3.04574060836918 l mu 3 7 3.89898322397769 l mu 3 8 4.86793201698660 l mu 3 9 5.94958446820719 l mu 3 10 7.14055341846233 l mu 3 11 8.43784683887680 l mu 3 12 9.83964394505668 l mu 3 13 11.34555814165731 l mu 3 14 12.95609613805728 l mu 4 0 0.30172125874150 l mu 4 1 0.62791255892177 l mu 4 2 1.04870507971610 l mu 4 3 1.56580745333196 l mu 4 4 2.18793526039112 l mu 4 5 2.91949420505369 l mu 4 6 3.75933141520617 l mu 4 7 4.70223556151898 l mu 4 8 5.74460950513129 l mu 4 9 6.88784274133503 l mu 4 10 8.13495238411694 l mu 4 11 9.48649306497289 l mu 4 12 10.94186352811954 l mu 4 13 12.50183628891828 l mu 4 14 14.16753522265100 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15