!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 Supported species : Al Nb Ti random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 3.86933708191 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 2.476380406459530e-01 2.476380406394426e-01 6.51035e-12 1.32246e-10 2 -6.575307862054422e-02 -6.575307861946998e-02 1.07424e-12 4.44721e-10 3 -5.157159427011023e-01 -5.157159427139327e-01 1.28304e-11 9.15102e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.042949365762741e-01 -4.042949365884215e-01 1.21474e-11 4.73233e-10 2 5.793264857053743e-01 5.793264857242287e-01 1.88545e-11 8.37335e-10 3 8.463801238576816e-01 8.463801238878403e-01 3.01588e-11 4.39249e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.257834326743309e+00 1.257834326777760e+00 3.44511e-11 2.24134e-10 2 2.807282850445208e-01 2.807282850411957e-01 3.32506e-12 2.29434e-09 * 3 -3.946926755877033e-01 -3.946926755354208e-01 5.22825e-11 3.90826e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 7.711447869391810e-01 7.711447869118511e-01 2.73299e-11 1.26392e-10 2 7.913698024050244e-01 7.913698024109105e-01 5.88607e-12 6.04831e-10 3 7.532395212565359e-01 7.532395212352000e-01 2.13359e-11 2.25551e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 -3.975433367866271e-01 -3.975433368070472e-01 2.04201e-11 5.23784e-10 2 5.463347078066486e-02 5.463347078669638e-02 6.03152e-12 3.57930e-10 3 2.048332788926450e-01 2.048332788274689e-01 6.51761e-11 5.95765e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -5.814319707791129e-01 -5.814319708126697e-01 3.35568e-11 4.49362e-10 2 5.655191998047755e-01 5.655191998198474e-01 1.50719e-11 1.07294e-10 3 4.331469009000195e-01 4.331469009026997e-01 2.68019e-12 3.38048e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.416059865771349e+00 2.416059865770306e+00 1.04317e-12 1.77243e-10 2 -3.506159892765560e+00 -3.506159892802788e+00 3.72289e-11 1.34218e-10 3 -3.830714975608240e+00 -3.830714975585637e+00 2.26028e-11 3.51359e-09 * ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.877619364713228e+00 -1.877619364738027e+00 2.47982e-11 3.89772e-10 2 5.992636521335308e-01 5.992636521459125e-01 1.23817e-11 1.42173e-10 3 -9.326437174347560e-01 -9.326437174078872e-01 2.68688e-11 1.26368e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -2.726959739134239e+00 -2.726959739141189e+00 6.95044e-12 1.35610e-09 2 -3.104011018834977e+00 -3.104011018885211e+00 5.02340e-11 3.21702e-10 3 -1.463128241580321e+00 -1.463128241812246e+00 2.31925e-10 2.23342e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 7.971711411898631e-01 7.971711410790887e-01 1.10774e-10 5.79276e-09 * 2 3.501714886679514e+00 3.501714886642213e+00 3.73013e-11 1.02815e-09 3 -1.512628919304391e+00 -1.512628919320118e+00 1.57270e-11 1.53518e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.006889216865073e+00 1.006889216770271e+00 9.48028e-11 2.62691e-10 2 -2.197324956462792e+00 -2.197324956496638e+00 3.38463e-11 6.56440e-09 * 3 7.094582487757397e-01 7.094582489707320e-01 1.94992e-10 2.79165e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 8.567394570784433e-02 8.567394560846087e-02 9.93835e-11 2.01389e-10 2 7.786227246421754e-01 7.786227246401420e-01 2.03337e-12 4.18951e-10 3 3.077426690499099e-01 3.077426691532586e-01 1.03349e-10 4.44853e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -2.106645655438292e+00 -2.106645655414118e+00 2.41744e-11 6.40288e-12 2 -3.892238815377692e+00 -3.892238815331074e+00 4.66178e-11 3.93976e-10 3 -3.909636971739588e+00 -3.909636971739123e+00 4.64961e-13 1.47132e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 1.091012441226871e+00 1.091012441193540e+00 3.33309e-11 2.43135e-10 2 2.401548429752069e+00 2.401548429728805e+00 2.32641e-11 1.51433e-10 3 -1.347206762464729e+00 -1.347206762415094e+00 4.96343e-11 2.35456e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 3.656227027745420e+00 3.656227027725898e+00 1.95217e-11 4.61648e-10 2 -4.287408945177395e+00 -4.287408945261435e+00 8.40403e-11 1.49709e-09 3 8.370432931462286e-01 8.370432931384815e-01 7.74714e-12 5.10040e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -3.018670826813678e-02 -3.018670835706582e-02 8.89290e-11 4.15173e-11 2 3.644855629538134e+00 3.644855629563358e+00 2.52243e-11 1.26011e-10 3 2.036998004420681e+00 2.036998004376470e+00 4.42109e-11 3.94720e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 6.928644754275011e-02 6.928644754963680e-02 6.88669e-12 4.19246e-10 2 5.121839715969364e-01 5.121839715931390e-01 3.79741e-12 9.52967e-10 3 1.991324896964281e-01 1.991324897111728e-01 1.47447e-11 3.81811e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -2.058318351299130e-01 -2.058318352409619e-01 1.11049e-10 5.29111e-10 2 4.908275502546530e-01 4.908275505076715e-01 2.53018e-10 3.35052e-10 3 4.436524826349634e-01 4.436524827146585e-01 7.96951e-11 1.69334e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 3.710994713102800e-01 3.710994713146601e-01 4.38016e-12 2.10497e-10 2 5.940630530841809e-01 5.940630531116442e-01 2.74633e-11 5.17590e-11 3 -7.259327077350920e-01 -7.259327077464441e-01 1.13521e-11 6.86506e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 7.395620440946219e-01 7.395620441293212e-01 3.46994e-11 3.77014e-10 2 5.477741883314334e-01 5.477741883525206e-01 2.10871e-11 2.11176e-10 3 -6.134235262977165e-01 -6.134235263696104e-01 7.18939e-11 1.46813e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -2.678194156692812e+00 -2.678194156690751e+00 2.06191e-12 3.43632e-10 2 -1.502160153479578e-01 -1.502160153524736e-01 4.51583e-12 2.58720e-09 * 3 2.719073413355706e+00 2.719073413394631e+00 3.89253e-11 3.57145e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 9.789034743988680e-01 9.789034743654761e-01 3.33920e-11 3.64178e-10 2 2.770386657829047e+00 2.770386657850222e+00 2.11751e-11 4.83393e-10 3 2.295229249707440e+00 2.295229249723310e+00 1.58691e-11 1.18989e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -6.238368949235148e-01 -6.238368949333016e-01 9.78684e-12 1.88165e-10 2 5.483320822401381e-01 5.483320822652596e-01 2.51216e-11 3.59342e-10 3 -4.114630573243444e-01 -4.114630573315556e-01 7.21123e-12 6.98109e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.270608014554075e-01 1.270608014338088e-01 2.15986e-11 8.46505e-11 2 1.068302011784077e-01 1.068302011729403e-01 5.46738e-12 2.03499e-10 3 -8.493234746060050e-01 -8.493234746587754e-01 5.27705e-11 1.83509e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.785979606748677e+00 -1.785979606938349e+00 1.89672e-10 3.18385e-09 * 2 -1.413257829427474e+00 -1.413257829512191e+00 8.47165e-11 3.77626e-10 3 1.944100280772551e+00 1.944100280743369e+00 2.91822e-11 3.76043e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.174002216996346e+00 -1.174002217031041e+00 3.46951e-11 2.03195e-10 2 1.335868614456636e+00 1.335868614488130e+00 3.14946e-11 5.29951e-10 3 -1.374908303791720e+00 -1.374908303842252e+00 5.05322e-11 2.40421e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.854425913633982e+00 1.854425913555927e+00 7.80549e-11 9.53257e-10 2 -3.883645749809360e+00 -3.883645749818248e+00 8.88845e-12 2.30501e-10 3 1.731319173301761e-01 1.731319173710686e-01 4.08926e-11 1.48462e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.997868145970616e+00 -1.997868145926365e+00 4.42517e-11 5.79271e-10 2 1.906178914634516e+00 1.906178914619969e+00 1.45466e-11 2.19602e-10 3 -5.924784969307748e-01 -5.924784971967176e-01 2.65943e-10 3.86987e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.319829293033114e+00 -1.319829293013025e+00 2.00888e-11 1.15321e-10 2 -1.391844631898210e+00 -1.391844631932261e+00 3.40512e-11 4.04751e-10 3 4.306734473569755e-01 4.306734473137332e-01 4.32423e-11 6.33419e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 1.057037398469485e-01 1.057037398287430e-01 1.82055e-11 6.20790e-10 2 2.289036202482597e+00 2.289036202478128e+00 4.46887e-12 4.41628e-10 3 1.986232465458104e+00 1.986232465378172e+00 7.99318e-11 1.35292e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 9.898881855630075e-01 9.898881855449472e-01 1.80603e-11 7.76815e-11 2 -1.313031018683025e+00 -1.313031018663140e+00 1.98845e-11 3.54037e-09 * 3 9.123160120927817e-01 9.123160119928099e-01 9.99718e-11 5.82071e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.344642990510175e+00 1.344642990747351e+00 2.37175e-10 2.21529e-10 2 9.058279498306567e-01 9.058279497724531e-01 5.82037e-11 3.21118e-10 3 1.241513974401918e+00 1.241513974381293e+00 2.06251e-11 2.91137e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 16, direction = 1: |F_model - F_numer| error = ----------------------- = 2.94597e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Nb | a0 = 4.1496723175 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 1.663911520547637e+00 1.663911520418279e+00 1.29358e-10 1.14492e-09 2 1.427863797825704e+00 1.427863797811879e+00 1.38247e-11 1.79141e-09 3 1.764838743850271e+00 1.764838744097154e+00 2.46883e-10 2.35493e-09 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -3.659499833885283e-02 -3.659499772725000e-02 6.11603e-10 7.68505e-09 2 -4.408993663422438e-01 -4.408993664316446e-01 8.94008e-11 2.45690e-09 3 4.346294004101234e-01 4.346294007844378e-01 3.74314e-10 9.33167e-09 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -5.379165795476899e-01 -5.379165794567126e-01 9.09773e-11 3.37663e-09 2 4.921289963678786e-01 4.921289938431040e-01 2.52477e-09 1.90021e-08 3 -5.029859647898405e-01 -5.029859652492624e-01 4.59422e-10 6.90743e-09 ----------------------------------------------------------------------------------------------------- 4 Nb 1 1.001212738519635e+00 1.001212738213140e+00 3.06495e-10 1.21871e-08 2 -2.822211779407814e-01 -2.822211696665695e-01 8.27421e-09 3.29926e-08 3 1.621864345828677e-02 1.621864985910841e-02 6.40082e-09 1.74006e-08 ----------------------------------------------------------------------------------------------------- 5 Nb 1 2.562130422711772e-01 2.562130422160313e-01 5.51459e-11 1.58735e-09 2 1.595215580608892e+00 1.595215580394934e+00 2.13958e-10 2.42460e-10 3 1.999552637317866e+00 1.999552636925411e+00 3.92455e-10 6.22221e-09 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -1.821037863612714e+00 -1.821037863516216e+00 9.64981e-11 2.54345e-10 2 -1.323840164023455e-01 -1.323840166520739e-01 2.49728e-10 7.73410e-09 3 1.769565885130458e+00 1.769565885114198e+00 1.62605e-11 8.11644e-10 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -1.336251929030344e+00 -1.336251928965019e+00 6.53249e-11 3.80815e-09 2 1.667724797554472e+00 1.667724797375355e+00 1.79118e-10 2.29290e-09 3 -6.615887652609589e-01 -6.615887655475344e-01 2.86576e-10 9.68621e-10 ----------------------------------------------------------------------------------------------------- 8 Nb 1 8.346388031984440e-01 8.346388032596489e-01 6.12049e-11 1.54111e-09 2 -4.118278598645649e-01 -4.118278605250705e-01 6.60506e-10 1.05147e-08 3 -9.964698091112080e-01 -9.964698089591199e-01 1.52088e-10 3.11205e-09 ----------------------------------------------------------------------------------------------------- 9 Nb 1 1.041520828352685e+00 1.041520828337492e+00 1.51930e-11 3.87897e-09 2 5.295610501735103e-01 5.295610459818770e-01 4.19163e-09 3.03068e-08 3 3.929105501393170e-01 3.929105475200375e-01 2.61928e-09 2.30886e-08 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -7.850487080574939e-02 -7.850487087881447e-02 7.30651e-11 3.59075e-09 2 -1.720488071896730e+00 -1.720488071914124e+00 1.73936e-11 1.79679e-09 3 1.881791466579907e+00 1.881791465948595e+00 6.31312e-10 2.98674e-09 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -6.017725792331909e-01 -6.017725770856104e-01 2.14758e-09 1.94992e-08 2 8.145701336153408e-01 8.145701325278559e-01 1.08748e-09 6.39577e-09 3 -1.335046955704093e+00 -1.335046956239118e+00 5.35025e-10 7.64959e-09 ----------------------------------------------------------------------------------------------------- 12 Nb 1 9.484015603359773e-01 9.484015601923313e-01 1.43646e-10 1.17341e-09 2 -5.490691333166829e-01 -5.490691337977224e-01 4.81039e-10 5.15891e-09 3 -3.030529193285924e-01 -3.030529187077683e-01 6.20824e-10 2.92642e-09 ----------------------------------------------------------------------------------------------------- 13 Nb 1 7.750350941017683e-01 7.750350945275024e-01 4.25734e-10 9.17953e-09 2 2.971296050976041e-01 2.971296043344545e-01 7.63150e-10 1.31582e-08 3 1.688283567190196e+00 1.688283567880416e+00 6.90220e-10 7.51974e-09 ----------------------------------------------------------------------------------------------------- 14 Nb 1 -1.788161746948420e+00 -1.788161746535034e+00 4.13386e-10 3.32636e-09 2 -1.655428126349315e+00 -1.655428126910307e+00 5.60992e-10 1.44029e-09 3 2.073259367289324e+00 2.073259367330268e+00 4.09446e-11 4.44980e-10 ----------------------------------------------------------------------------------------------------- 15 Nb 1 -1.667246133580925e+00 -1.667246133976011e+00 3.95086e-10 2.70142e-08 2 2.148314128127474e-01 2.148314112830418e-01 1.52971e-09 1.99233e-08 3 -4.885815624996442e-01 -4.885815623174561e-01 1.82188e-10 1.17185e-08 ----------------------------------------------------------------------------------------------------- 16 Nb 1 1.106451939986009e+00 1.106451938569734e+00 1.41628e-09 5.49256e-08 * 2 -1.284819310727357e+00 -1.284819311110336e+00 3.82979e-10 7.96521e-09 3 2.896178012171354e-01 2.896178012687475e-01 5.16121e-11 4.37081e-09 ----------------------------------------------------------------------------------------------------- 17 Nb 1 1.773881762111483e+00 1.773881761585804e+00 5.25679e-10 8.01346e-09 2 9.859835186654923e-01 9.859835172021347e-01 1.46336e-09 1.05929e-08 3 7.198560713611920e-01 7.198560710109347e-01 3.50257e-10 6.78676e-09 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -9.373143893570979e-01 -9.373143900048748e-01 6.47777e-10 3.44227e-08 2 -1.582233268663910e+00 -1.582233269872132e+00 1.20822e-09 1.25037e-08 3 5.157796729760753e-01 5.157796724596475e-01 5.16428e-10 6.59895e-09 ----------------------------------------------------------------------------------------------------- 19 Nb 1 -2.539957018084539e-01 -2.539957021247785e-01 3.16325e-10 5.29820e-10 2 1.662792267217132e+00 1.662792267116147e+00 1.00985e-10 4.97420e-09 3 -2.040519023046952e+00 -2.040519023448213e+00 4.01261e-10 2.02630e-08 ----------------------------------------------------------------------------------------------------- 20 Nb 1 1.237558229967247e+00 1.237558229676838e+00 2.90409e-10 2.02631e-09 2 -3.180864180866121e-01 -3.180864173707607e-01 7.15851e-10 1.04777e-08 3 -1.152206754057387e+00 -1.152206754432372e+00 3.74985e-10 2.26590e-09 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -9.536895377568376e-02 -9.536895438571383e-02 6.10030e-10 6.27539e-09 2 9.996002385448393e-01 9.996002389660340e-01 4.21195e-10 9.18447e-10 3 1.480442429464238e-01 1.480442428296541e-01 1.16770e-10 4.84017e-09 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -5.638830638932888e-01 -5.638830635029601e-01 3.90329e-10 1.26609e-09 2 -3.048638338694292e-01 -3.048638335984513e-01 2.70978e-10 1.50122e-08 3 3.507804635039705e-01 3.507804637809465e-01 2.76976e-10 3.61575e-09 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -1.487337553533470e+00 -1.487337553466294e+00 6.71754e-11 1.70262e-09 2 1.758303392257151e+00 1.758303392340480e+00 8.33287e-11 1.05187e-09 3 -1.481613635947047e+00 -1.481613635733127e+00 2.13920e-10 1.13498e-08 ----------------------------------------------------------------------------------------------------- 24 Nb 1 4.428272195942568e-01 4.428272199627953e-01 3.68539e-10 2.33267e-09 2 -7.030329395735373e-01 -7.030329399537023e-01 3.80165e-10 6.98256e-09 3 -3.185346649737081e-01 -3.185346646505769e-01 3.23131e-10 6.16700e-09 ----------------------------------------------------------------------------------------------------- 25 Nb 1 7.908837119252818e-01 7.908837116032191e-01 3.22063e-10 4.00902e-08 * 2 5.129285087344748e-01 5.129285074378478e-01 1.29663e-09 3.79833e-08 * 3 5.041760754099136e-01 5.041760722304455e-01 3.17947e-09 8.43974e-09 ----------------------------------------------------------------------------------------------------- 26 Nb 1 2.165999074885187e-01 2.165999093254464e-01 1.83693e-09 4.09638e-09 2 -8.926314018012440e-01 -8.926314039251562e-01 2.12391e-09 1.12862e-08 3 5.735937549568393e-01 5.735937548838956e-01 7.29437e-11 1.77173e-09 ----------------------------------------------------------------------------------------------------- 27 Nb 1 -4.144290542837282e-01 -4.144290551392203e-01 8.55492e-10 6.79575e-09 2 7.311274021506333e-01 7.311274017678967e-01 3.82737e-10 7.41884e-10 3 -8.950591875226144e-01 -8.950591872892684e-01 2.33346e-10 1.97264e-09 ----------------------------------------------------------------------------------------------------- 28 Nb 1 1.435295390837792e+00 1.435295390637667e+00 2.00125e-10 1.33162e-09 2 -1.806673920404053e+00 -1.806673921743023e+00 1.33897e-09 5.91083e-09 3 -1.489253998683822e+00 -1.489253998706979e+00 2.31575e-11 3.10078e-10 ----------------------------------------------------------------------------------------------------- 29 Nb 1 2.009246326831137e+00 2.009246333533570e+00 6.70243e-09 6.82050e-09 2 1.939741681799349e+00 1.939741679168684e+00 2.63067e-09 7.61739e-09 3 9.718097662563259e-01 9.718097659335361e-01 3.22790e-10 2.08778e-09 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -2.251351350332635e+00 -2.251351350137377e+00 1.95258e-10 3.33717e-09 2 -1.553678670009495e+00 -1.553678668936190e+00 1.07331e-09 1.34225e-08 3 -7.450967788321491e-01 -7.450967780507758e-01 7.81373e-10 3.39279e-08 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -2.176447499716077e+00 -2.176447499513584e+00 2.02493e-10 1.76420e-09 2 1.978897666059802e-01 1.978897663087326e-01 2.97248e-10 1.65288e-09 3 -1.697313131098087e+00 -1.697313131055098e+00 4.29896e-11 2.35568e-09 ----------------------------------------------------------------------------------------------------- 32 Nb 1 5.139361917292714e-01 5.139361917269198e-01 2.35156e-12 1.36301e-09 2 -2.189054634782900e+00 -2.189054632811231e+00 1.97167e-09 3.80378e-08 * 3 -1.987384959137521e+00 -1.987384959272464e+00 1.34943e-10 2.64738e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 4, direction = 3: |F_model - F_numer| error = ----------------------- = 3.94658e-07 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ti | a0 = 4.14753227234 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 1.138792728879201e+00 1.138792729016379e+00 1.37178e-10 1.66234e-09 2 1.150062049200940e+00 1.150062049211955e+00 1.10154e-11 4.81443e-10 3 1.223245806019539e+00 1.223245806088088e+00 6.85483e-11 6.18386e-10 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -4.964672093907235e-01 -4.964672088202240e-01 5.70499e-10 5.72072e-10 2 -3.407134461472938e-01 -3.407134459809245e-01 1.66369e-10 4.39344e-09 3 4.920252612661266e-01 4.920252612336603e-01 3.24663e-11 7.06957e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 5.720708230832856e-01 5.720708228126209e-01 2.70665e-10 8.11755e-08 * 2 2.527274718592199e-01 2.527274720419696e-01 1.82750e-10 3.66885e-09 3 -1.540935644404563e+00 -1.540935644707559e+00 3.02996e-10 2.95028e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 6.317972827590855e-01 6.317972828495949e-01 9.05094e-11 1.61326e-09 2 5.703343637049075e-02 5.703343639105692e-02 2.05662e-11 1.08132e-08 3 -3.194898293897505e-01 -3.194898295991765e-01 2.09426e-10 1.28673e-09 ----------------------------------------------------------------------------------------------------- 5 Ti 1 1.531709016378240e-01 1.531709014792430e-01 1.58581e-10 1.63880e-09 2 5.044561545603571e-01 5.044561557586840e-01 1.19833e-09 5.91328e-09 3 1.064341910858762e+00 1.064341910693025e+00 1.65737e-10 1.03770e-09 ----------------------------------------------------------------------------------------------------- 6 Ti 1 -8.883393722575309e-01 -8.883393722905808e-01 3.30499e-11 8.62884e-10 2 2.286808886993042e-01 2.286808889247817e-01 2.25477e-10 6.25600e-10 3 6.841709450468285e-01 6.841709453955466e-01 3.48718e-10 6.32129e-10 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -5.414490330193557e-01 -5.414490329651601e-01 5.41955e-11 2.40065e-10 2 5.406419708821275e-01 5.406419710151975e-01 1.33070e-10 5.04352e-10 3 1.017936059672739e-01 1.017936059899612e-01 2.26873e-11 3.95060e-10 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -9.578691038706560e-02 -9.578691029826386e-02 8.88017e-11 5.25590e-09 2 7.056693846282530e-01 7.056693847832252e-01 1.54972e-10 4.90512e-09 3 -1.008606681060701e+00 -1.008606680805902e+00 2.54799e-10 2.64842e-09 ----------------------------------------------------------------------------------------------------- 9 Ti 1 4.564545611382221e-01 4.564545613752380e-01 2.37016e-10 1.33136e-09 2 -1.331041221611366e-01 -1.331041215675546e-01 5.93582e-10 5.41386e-09 3 5.977342367808910e-01 5.977342366132007e-01 1.67690e-10 9.96579e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 2.999513171515183e-01 2.999513171323165e-01 1.92018e-11 4.79282e-10 2 -6.807035290781829e-01 -6.807035290757883e-01 2.39453e-12 3.83640e-09 3 6.485354459425883e-01 6.485354457887902e-01 1.53798e-10 1.64611e-09 ----------------------------------------------------------------------------------------------------- 11 Ti 1 2.486248259421056e-01 2.486248259825804e-01 4.04747e-11 4.30606e-09 2 3.415117459060522e-01 3.415117458832005e-01 2.28517e-11 3.27809e-09 3 9.182744624203739e-01 9.182744624894567e-01 6.90827e-11 5.93360e-09 ----------------------------------------------------------------------------------------------------- 12 Ti 1 4.033347374921136e-01 4.033347360426705e-01 1.44944e-09 3.54697e-09 2 -7.339970634148669e-01 -7.339970630640432e-01 3.50824e-10 1.90168e-09 3 -2.022037721507226e-01 -2.022037712485111e-01 9.02211e-10 3.20354e-09 ----------------------------------------------------------------------------------------------------- 13 Ti 1 2.394748921720640e-01 2.394748919533668e-01 2.18697e-10 1.46753e-09 2 -5.257933532315624e-01 -5.257933531376213e-01 9.39411e-11 1.10820e-09 3 -1.115721874352007e-01 -1.115721868953750e-01 5.39826e-10 1.35844e-09 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -7.686059613030448e-01 -7.686059608155356e-01 4.87509e-10 8.48197e-09 2 -8.794096595745151e-01 -8.794096596133687e-01 3.88536e-11 4.46634e-09 3 8.774522842113373e-01 8.774522836099891e-01 6.01348e-10 1.22988e-08 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -1.389374160715353e-01 -1.389374160564881e-01 1.50473e-11 1.93569e-09 2 -2.915712828177309e-01 -2.915712827048619e-01 1.12869e-10 1.60980e-09 3 -3.101677073051691e-01 -3.101677063514718e-01 9.53697e-10 6.01332e-09 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -4.297243099264140e-01 -4.297243071359857e-01 2.79043e-09 8.27055e-08 * 2 2.935710656117504e-01 2.935710667889064e-01 1.17716e-09 5.67125e-09 3 5.800456716151470e-01 5.800456718580118e-01 2.42865e-10 7.52175e-09 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -2.216271162815562e-01 -2.216271163810959e-01 9.95397e-11 2.43310e-09 2 3.481291117604041e-01 3.481291117713268e-01 1.09227e-11 1.59228e-09 3 8.016231310659487e-01 8.016231311122821e-01 4.63334e-11 4.04888e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -9.650266073777388e-01 -9.650266075644649e-01 1.86726e-10 1.78605e-09 2 1.412220494999861e+00 1.412220495627899e+00 6.28038e-10 2.08213e-09 3 -7.695611756863870e-01 -7.695611758055044e-01 1.19117e-10 5.12004e-09 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -7.110555157011255e-01 -7.110555157002474e-01 8.78075e-13 3.38670e-09 2 -6.059118921982234e-01 -6.059118917781324e-01 4.20091e-10 4.52096e-09 3 2.173007764034067e-02 2.173007771102714e-02 7.06865e-11 6.17660e-09 ----------------------------------------------------------------------------------------------------- 20 Ti 1 3.984282705022950e-01 3.984282705182114e-01 1.59164e-11 2.64501e-10 2 2.221985500720426e-02 2.221985501047953e-02 3.27527e-12 1.62588e-09 3 -7.957785890481056e-01 -7.957785889589067e-01 8.91989e-11 1.96391e-09 ----------------------------------------------------------------------------------------------------- 21 Ti 1 1.049434143171111e+00 1.049434143034298e+00 1.36813e-10 7.29517e-10 2 -9.066129776502637e-01 -9.066129782390928e-01 5.88829e-10 1.18131e-09 3 3.294317846137467e-01 3.294317850113732e-01 3.97626e-10 2.24170e-09 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -2.880380971642491e-01 -2.880380972330458e-01 6.87967e-11 9.15484e-10 2 -7.049156691460884e-01 -7.049156694692716e-01 3.23183e-10 3.82075e-09 3 -3.947261111885850e-01 -3.947261115722467e-01 3.83662e-10 4.91572e-09 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -1.068810114843249e+00 -1.068810114838161e+00 5.08726e-12 1.22345e-09 2 1.064485802401480e+00 1.064485802376721e+00 2.47595e-11 3.26565e-09 3 -9.915491998356770e-01 -9.915491999335263e-01 9.78493e-11 2.52246e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 1.339424475621162e+00 1.339424475817789e+00 1.96626e-10 9.89835e-10 2 -5.833162418292577e-01 -5.833162417819925e-01 4.72652e-11 2.05092e-09 3 7.272375012307375e-01 7.272374992849030e-01 1.94583e-09 5.86891e-09 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -2.083596302476814e-01 -2.083596304968669e-01 2.49185e-10 3.40250e-08 * 2 -5.477918748975236e-01 -5.477918748124527e-01 8.50708e-11 8.77125e-10 3 -4.728824884346370e-01 -4.728824886781620e-01 2.43525e-10 1.66841e-09 ----------------------------------------------------------------------------------------------------- 26 Ti 1 2.138242999301322e-01 2.138242993281957e-01 6.01936e-10 4.40474e-09 2 -2.320643730074444e-01 -2.320643727975771e-01 2.09867e-10 2.75572e-09 3 -9.753983244834996e-02 -9.753983263169520e-02 1.83345e-10 2.41837e-09 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -4.515379372322925e-01 -4.515379369499437e-01 2.82349e-10 3.18300e-09 2 9.270611471354557e-01 9.270611473764178e-01 2.40962e-10 4.19229e-09 3 3.480229059706005e-01 3.480229058721538e-01 9.84466e-11 2.75531e-09 ----------------------------------------------------------------------------------------------------- 28 Ti 1 9.732409115079859e-01 9.732409114938035e-01 1.41823e-11 7.78827e-10 2 -5.933987278657740e-01 -5.933987278658220e-01 4.80727e-14 9.40920e-10 3 -7.568220750731568e-01 -7.568220751703640e-01 9.72072e-11 1.71548e-09 ----------------------------------------------------------------------------------------------------- 29 Ti 1 -1.047470249732237e+00 -1.047470248974637e+00 7.57600e-10 6.64239e-10 2 4.316084332973064e-01 4.316084331545784e-01 1.42728e-10 3.08565e-09 3 -1.889314229003802e+00 -1.889314229170302e+00 1.66500e-10 8.62391e-09 ----------------------------------------------------------------------------------------------------- 30 Ti 1 -4.461729937230343e-01 -4.461729929860443e-01 7.36990e-10 1.72273e-07 * 2 -5.348285984784802e-01 -5.348285985320668e-01 5.35866e-11 1.95579e-09 3 -3.482122371257231e-01 -3.482122361379993e-01 9.87724e-10 2.08844e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 6.747615423536988e-01 6.747615424784567e-01 1.24758e-10 2.06489e-09 2 4.869640646976117e-01 4.869640648189177e-01 1.21306e-10 1.84843e-09 3 7.372710536143592e-01 7.372710536674175e-01 5.30583e-11 2.20214e-09 ----------------------------------------------------------------------------------------------------- 32 Ti 1 -2.537723868297090e-02 -2.537723697457095e-02 1.70840e-09 1.06057e-09 2 -4.729102655194733e-01 -4.729102654723970e-01 4.70764e-11 1.23816e-09 3 -1.435743246740709e-01 -1.435743250695256e-01 3.95455e-10 2.40888e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 6.73202e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al Nb Ti | a0 = 3.87295280034 | (Configuration in file "config-AlNbTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -1.885770048463003e+00 -1.885770048473705e+00 1.07025e-11 6.65336e-10 2 -1.972884368688615e+00 -1.972884368768448e+00 7.98335e-11 1.89686e-10 3 3.999360219796837e-01 3.999360210285379e-01 9.51146e-10 1.29846e-09 ----------------------------------------------------------------------------------------------------- 2 Ti 1 2.795428841241647e+00 2.795428841302883e+00 6.12363e-11 1.46426e-09 2 3.820855777100622e+00 3.820855777003426e+00 9.71960e-11 1.08095e-09 3 -5.120670166934808e-01 -5.120670172467930e-01 5.53312e-10 3.95666e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 2.928063377331901e+00 2.928063376106755e+00 1.22515e-09 1.79828e-09 2 -1.881262450817926e+00 -1.881262450664464e+00 1.53462e-10 2.29546e-09 3 -1.630770177638606e+00 -1.630770177431316e+00 2.07290e-10 4.41613e-09 ----------------------------------------------------------------------------------------------------- 4 Nb 1 -1.309730184680666e+00 -1.309730184277128e+00 4.03538e-10 1.25487e-10 2 1.676732600623848e+00 1.676732600341125e+00 2.82723e-10 1.50405e-09 3 -1.883966595881187e+00 -1.883966595831449e+00 4.97375e-11 3.62413e-09 ----------------------------------------------------------------------------------------------------- 5 Nb 1 1.661539857713680e+00 1.661539857695167e+00 1.85127e-11 3.69634e-10 2 1.211421122727766e+00 1.211421122854623e+00 1.26857e-10 2.74656e-09 3 1.449282877146767e+00 1.449282877230214e+00 8.34461e-11 7.09542e-07 * ----------------------------------------------------------------------------------------------------- 6 Al 1 -7.069284892412053e-01 -7.069284891153746e-01 1.25831e-10 9.29746e-10 2 -3.502172520503723e-01 -3.502172521550307e-01 1.04658e-10 1.94721e-09 3 1.073440815559680e+00 1.073440815551638e+00 8.04135e-12 2.69923e-09 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -2.636857338417016e+00 -2.636857338355053e+00 6.19629e-11 5.36926e-09 2 1.368356285828528e+00 1.368356285547752e+00 2.80776e-10 2.86395e-09 3 -1.279643813830706e+00 -1.279643814306178e+00 4.75472e-10 2.90748e-09 ----------------------------------------------------------------------------------------------------- 8 Nb 1 1.910244275325805e+00 1.910244275606465e+00 2.80661e-10 2.10688e-09 2 -7.624446668158747e-01 -7.624446663739451e-01 4.41930e-10 3.70401e-09 3 -1.890959218743053e+00 -1.890959218383783e+00 3.59271e-10 7.68649e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.557631131255959e+00 -1.557631131133083e+00 1.22876e-10 5.41582e-09 2 -1.628766863816687e+00 -1.628766863938460e+00 1.21773e-10 5.43900e-10 3 5.275550478325367e-01 5.275550474888751e-01 3.43662e-10 1.44423e-09 ----------------------------------------------------------------------------------------------------- 10 Ti 1 1.558244680889698e+00 1.558244681311261e+00 4.21563e-10 1.45660e-09 2 1.267632142000773e+00 1.267632142006573e+00 5.79914e-12 1.16685e-09 3 -2.203988261512766e+00 -2.203988261533523e+00 2.07576e-11 5.59466e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.017073411562815e-02 -4.017073214517248e-02 1.97046e-09 6.66310e-09 2 -1.517846623411120e+00 -1.517846623296405e+00 1.14715e-10 1.33233e-08 * 3 -5.524618259862520e-01 -5.524618260013907e-01 1.51387e-11 3.20597e-09 ----------------------------------------------------------------------------------------------------- 12 Nb 1 -1.730043015077869e-01 -1.730043006049160e-01 9.02871e-10 2.37551e-08 * 2 -1.318316393662398e-01 -1.318316384013637e-01 9.64876e-10 6.12354e-09 3 -9.428297140619716e-01 -9.428297140253253e-01 3.66462e-11 9.24238e-11 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -1.766967336669207e+00 -1.766967336773832e+00 1.04625e-10 1.18985e-09 2 -2.132843568472310e+00 -2.132843568605132e+00 1.32822e-10 5.09063e-09 3 -3.668691169820809e+00 -3.668691170051939e+00 2.31130e-10 4.81088e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -2.977126560602067e-01 -2.977126559978732e-01 6.23335e-11 7.04916e-10 2 -5.145460330048336e-01 -5.145460330419662e-01 3.71326e-11 1.27861e-09 3 1.085593664661155e+00 1.085593664892115e+00 2.30960e-10 1.42999e-09 ----------------------------------------------------------------------------------------------------- 15 Nb 1 2.333090967857557e-01 2.333090965905771e-01 1.95179e-10 9.25389e-10 2 -8.994500915611593e-01 -8.994500918990589e-01 3.37900e-10 2.99908e-09 3 -2.060943742167674e-01 -2.060943744390971e-01 2.22330e-10 1.20222e-09 ----------------------------------------------------------------------------------------------------- 16 Nb 1 6.844855653301610e-01 6.844855653144286e-01 1.57324e-11 3.38302e-09 2 1.567769358058862e+00 1.567769356743798e+00 1.31506e-09 3.73428e-09 3 6.533877648149888e-01 6.533877643732684e-01 4.41720e-10 4.72857e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 -4.095237735981050e+00 -4.095237735053423e+00 9.27628e-10 6.73082e-10 2 -2.387831846047606e+00 -2.387831845779308e+00 2.68298e-10 7.38898e-09 3 2.105327956232369e+00 2.105327955774253e+00 4.58116e-10 6.32434e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 5.990610210816609e+00 5.990610212210461e+00 1.39385e-09 2.61495e-09 2 2.987213383436232e+00 2.987213383142612e+00 2.93620e-10 1.64480e-09 3 -3.255403313897648e+00 -3.255403313640202e+00 2.57446e-10 2.04672e-09 ----------------------------------------------------------------------------------------------------- 19 Nb 1 7.878536694723065e-01 7.878536692831691e-01 1.89137e-10 4.49757e-09 2 1.624512167578609e+00 1.624512167647584e+00 6.89748e-11 4.46870e-09 3 -4.765494861523623e-01 -4.765494860416782e-01 1.10684e-10 2.99386e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 -3.662933473591445e+00 -3.662933473494301e+00 9.71445e-11 2.58429e-09 2 6.176343729667104e-01 6.176343725931720e-01 3.73538e-10 4.49328e-09 3 4.562972621242738e+00 4.562972621312209e+00 6.94707e-11 3.58725e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -4.851342998295035e-01 -4.851342997306594e-01 9.88440e-11 1.97934e-09 2 -6.859147620329926e-01 -6.859147618502216e-01 1.82771e-10 3.20025e-10 3 3.519839814303653e-02 3.519839757600216e-02 5.67034e-10 2.79617e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 9.254024961319606e-01 9.254024965111430e-01 3.79182e-10 1.84655e-09 2 1.484311780906515e+00 1.484311781035925e+00 1.29410e-10 1.50482e-09 3 9.877673521054799e-01 9.877673519556245e-01 1.49855e-10 4.43411e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -1.265169716477966e+00 -1.265169716106159e+00 3.71807e-10 3.75425e-09 2 1.026485857223784e+00 1.026485857375360e+00 1.51575e-10 2.50743e-09 3 -6.099836126520374e-01 -6.099836128053383e-01 1.53301e-10 4.96950e-09 ----------------------------------------------------------------------------------------------------- 24 Nb 1 1.555588989751369e+00 1.555588990189925e+00 4.38556e-10 3.87662e-09 2 -2.195310818442117e+00 -2.195310818378546e+00 6.35709e-11 1.62487e-09 3 6.603880502484247e-01 6.603880502445643e-01 3.86047e-12 3.59847e-09 ----------------------------------------------------------------------------------------------------- 25 Ti 1 5.562161062878651e-01 5.562161060797335e-01 2.08132e-10 1.05574e-09 2 -7.813726384463135e-01 -7.813726392974290e-01 8.51115e-10 6.53157e-09 3 2.310692640741505e+00 2.310692639642012e+00 1.09949e-09 2.35985e-09 ----------------------------------------------------------------------------------------------------- 26 Ti 1 1.627142002971938e+00 1.627142003587409e+00 6.15471e-10 2.63985e-09 2 -9.862575951679605e-01 -9.862575949995035e-01 1.68457e-10 3.94180e-09 3 2.748923669462567e+00 2.748923668765573e+00 6.96994e-10 3.69634e-09 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -2.144771576686931e+00 -2.144771576931067e+00 2.44136e-10 4.55343e-09 2 3.425552295869906e-01 3.425552296429367e-01 5.59461e-11 4.05319e-09 3 -1.209359674339619e+00 -1.209359674312732e+00 2.68874e-11 1.76659e-09 ----------------------------------------------------------------------------------------------------- 28 Nb 1 3.055371163275484e-01 3.055371162020032e-01 1.25545e-10 1.98757e-09 2 -4.434322798584420e-01 -4.434322801069373e-01 2.48495e-10 2.72212e-09 3 -4.165763269945494e-01 -4.165763269521535e-01 4.23959e-11 2.21545e-09 ----------------------------------------------------------------------------------------------------- 29 Ti 1 -1.752588866630634e+00 -1.752588866285931e+00 3.44704e-10 4.12815e-09 2 1.494654295603375e+00 1.494654296041265e+00 4.37890e-10 2.02473e-09 3 1.415745954959000e+00 1.415745954725981e+00 2.33020e-10 2.52344e-09 ----------------------------------------------------------------------------------------------------- 30 Ti 1 -2.819875619472104e-01 -2.819875598730384e-01 2.07417e-09 9.71334e-09 2 6.728058130563037e-01 6.728058131783125e-01 1.22009e-10 6.45632e-10 3 5.977167860655181e-01 5.977167886655177e-01 2.60000e-09 2.15815e-09 ----------------------------------------------------------------------------------------------------- 31 Nb 1 1.925432530008218e-01 1.925432530223338e-01 2.15120e-11 1.32987e-09 2 -1.183083157852198e+00 -1.183083157847717e+00 4.48086e-12 1.38140e-09 3 1.346688241900539e+00 1.346688241839920e+00 6.06191e-11 1.26075e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 3.503859121763523e-01 3.503859119440451e-01 2.32307e-10 1.53360e-09 2 -7.076435308461517e-01 -7.076435325330007e-01 1.68685e-09 1.37312e-09 3 -1.221273280674172e+00 -1.221273282453731e+00 1.77956e-09 8.41987e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 4.90520e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.94658e-07 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 3.94658e-07 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.