!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_000 Supported species : Al Mg 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 = 4.044651031494141 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.436525759003738e-01 3.436525758799873e-01 2.03865e-11 5.49205e-11 2 -2.618080321103211e-02 -2.618080321393241e-02 2.90029e-12 1.56814e-10 3 3.437084804561856e-02 3.437084804835357e-02 2.73501e-12 2.99588e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099721086950e-01 -8.101099721116646e-01 2.96962e-12 1.12146e-10 2 8.600115953451976e-01 8.600115953363292e-01 8.86835e-12 2.62053e-09 * 3 3.127577410958934e-01 3.127577410913500e-01 4.54337e-12 3.18653e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242113808349960e-02 -8.242113814589594e-02 6.23963e-11 1.04536e-10 2 -4.844092303671885e-02 -4.844092303791560e-02 1.19674e-12 6.70279e-11 3 -2.547485553150944e-01 -2.547485553307518e-01 1.56574e-11 1.01652e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983906903652234e-01 4.983906903435166e-01 2.17068e-11 8.47883e-12 2 2.408671741539757e-01 2.408671741951391e-01 4.11635e-11 7.80112e-10 3 3.779437282989597e-01 3.779437283405193e-01 4.15596e-11 3.09949e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111236386406e-01 7.931111236544551e-01 1.58146e-11 2.96178e-11 2 -3.817072316707699e-01 -3.817072316741215e-01 3.35160e-12 2.78731e-10 3 2.806999147901780e-01 2.806999147817331e-01 8.44491e-12 3.43748e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254714096654e-01 -3.438254714095902e-01 7.51621e-14 9.58585e-11 2 2.501153018089738e-01 2.501153017892847e-01 1.96891e-11 8.74211e-11 3 3.380287245168730e-01 3.380287245092740e-01 7.59903e-12 6.84559e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574681246085014e-01 2.574681246104247e-01 1.92329e-12 1.21335e-10 2 -1.219046685306037e+00 -1.219046685310142e+00 4.10560e-12 5.41539e-10 3 -1.651118739389037e+00 -1.651118739417873e+00 2.88356e-11 5.31508e-12 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221784327069318e-01 -7.221784327089091e-01 1.97731e-12 2.06143e-10 2 -4.748262923475124e-01 -4.748262923271911e-01 2.03214e-11 2.55661e-11 3 -7.562197158348812e-01 -7.562197157990316e-01 3.58497e-11 1.40666e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288844740566479e-02 4.288844742743107e-02 2.17663e-11 2.28224e-10 2 -1.188167839382248e+00 -1.188167839378906e+00 3.34155e-12 4.16650e-09 * 3 -1.184618266568886e+00 -1.184618266550691e+00 1.81954e-11 5.78257e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398641691933384e-01 -5.398641691904912e-01 2.84717e-12 5.04494e-11 2 4.980765401260506e-01 4.980765401235052e-01 2.54535e-12 3.78365e-11 3 -7.222686604201698e-01 -7.222686604011402e-01 1.90296e-11 3.04912e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572753990801034e-01 -3.572753991003189e-01 2.02156e-11 2.08007e-10 2 -8.581020163173684e-01 -8.581020163123324e-01 5.03597e-12 1.02417e-10 3 7.845981171252369e-01 7.845981170928621e-01 3.23748e-11 6.50219e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596027267048140e-02 2.596027264613012e-02 2.43513e-11 1.27593e-10 2 1.245097744261278e+00 1.245097744254365e+00 6.91358e-12 4.13429e-11 3 7.763446565765277e-01 7.763446565461537e-01 3.03740e-11 3.98011e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365342201720815e-01 -5.365342201677274e-01 4.35407e-12 1.65622e-11 2 -1.200162069124448e+00 -1.200162069126757e+00 2.30926e-12 1.19277e-10 3 -1.957550086394175e+00 -1.957550086392307e+00 1.86806e-12 9.34421e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988770383456628e-02 8.988770381975482e-02 1.48115e-11 1.17200e-11 2 4.855436384947669e-01 4.855436384854611e-01 9.30578e-12 5.08903e-11 3 -1.387144713883366e-01 -1.387144713977806e-01 9.44397e-12 6.26261e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761451063910694e+00 1.761451063901621e+00 9.07274e-12 1.57185e-11 2 -6.436068902469284e-01 -6.436068902339750e-01 1.29534e-11 1.62327e-10 3 7.520277867683133e-01 7.520277867784723e-01 1.01590e-11 2.25936e-09 * ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978495669843774e-01 5.978495669441928e-01 4.01846e-11 1.70287e-10 2 1.336599625908221e+00 1.336599625903834e+00 4.38760e-12 2.48833e-10 3 8.753613070890680e-01 8.753613070895399e-01 4.71845e-13 2.03182e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232925211278444e-01 4.232925211398273e-01 1.19829e-11 5.38921e-10 2 3.604714256013190e-01 3.604714256068366e-01 5.51759e-12 1.12183e-10 3 -9.557917914634022e-02 -9.557917914771687e-02 1.37665e-12 1.52886e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049839635370190e-01 -5.049839635457117e-01 8.69271e-12 4.93762e-09 * 2 4.028593555955083e-01 4.028593555905340e-01 4.97430e-12 1.13197e-10 3 1.019487440259777e+00 1.019487440261006e+00 1.22902e-12 2.45307e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575143679315235e-01 2.575143679511401e-01 1.96165e-11 8.89931e-11 2 3.794699041902144e-01 3.794699042054862e-01 1.52718e-11 1.74710e-09 * 3 -4.713117129503303e-01 -4.713117129520728e-01 1.74255e-12 1.46341e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062913789970854e-01 4.062913789889349e-01 8.15054e-12 4.78814e-11 2 3.113004099982487e-01 3.113004099763724e-01 2.18763e-11 1.31269e-10 3 -4.575010854133840e-01 -4.575010853760834e-01 3.73006e-11 9.92832e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.520288074421602e-01 -9.520288074583246e-01 1.61644e-11 2.93744e-10 2 4.430036597914991e-02 4.430036594136190e-02 3.77880e-11 4.15346e-10 3 8.201315309558398e-01 8.201315309927169e-01 3.68771e-11 1.93016e-09 * ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278330669994e-01 2.873278330834193e-01 1.64199e-11 1.29943e-09 * 2 1.511178710657080e+00 1.511178710664125e+00 7.04525e-12 1.16214e-11 3 1.447152316576861e+00 1.447152316583890e+00 7.02882e-12 7.34903e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449440720471953e-01 -3.449440720658067e-01 1.86114e-11 8.52268e-10 2 3.006117814843602e-01 3.006117814845829e-01 2.22711e-13 5.93810e-10 3 -3.734061011993584e-01 -3.734061011816131e-01 1.77452e-11 7.56079e-12 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.546371891006622e-02 7.546371887961992e-02 3.04463e-11 2.47814e-11 2 -5.936853543165221e-04 -5.936854021741118e-04 4.78576e-11 6.40679e-11 3 -6.192852745480606e-01 -6.192852745988566e-01 5.07960e-11 4.66246e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619449849652828e-01 -3.619449849433316e-01 2.19512e-11 1.49671e-10 2 -8.543636793306955e-01 -8.543636793616002e-01 3.09047e-11 3.29796e-10 3 2.198724405003148e-01 2.198724404689962e-01 3.13186e-11 5.89889e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995059747193860e-01 -4.995059747223916e-01 3.00554e-12 2.04116e-09 * 2 1.019971361855770e+00 1.019971361824247e+00 3.15226e-11 1.92645e-10 3 -7.917960899564371e-01 -7.917960899887198e-01 3.22826e-11 4.45220e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695346946185943e-01 5.695346946758391e-01 5.72448e-11 3.86986e-10 2 -2.394436875257496e+00 -2.394436875348813e+00 9.13163e-11 5.57603e-10 3 7.839689253538004e-01 7.839689253997923e-01 4.59920e-11 2.73371e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446233387954978e-01 -5.446233387837512e-01 1.17466e-11 1.94030e-10 2 6.944339727304278e-01 6.944339727396851e-01 9.25726e-12 1.62895e-10 3 -2.318279376267962e-01 -2.318279376415719e-01 1.47757e-11 1.48981e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440919362805603e-01 -2.440919362750074e-01 5.55286e-12 2.65042e-10 2 -7.057629451266983e-01 -7.057629450961792e-01 3.05191e-11 2.80515e-10 3 6.755891953270137e-01 6.755891953024699e-01 2.45438e-11 1.24604e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998224673065407e-02 -7.998224675365749e-02 2.30034e-11 2.94493e-10 2 6.365060479880154e-01 6.365060479755862e-01 1.24292e-11 2.28862e-10 3 -3.994794403525416e-01 -3.994794403512242e-01 1.31739e-12 1.00212e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196127623794479e-02 -7.196127620888118e-02 2.90636e-11 1.02888e-10 2 -9.584854023622629e-01 -9.584854023398558e-01 2.24071e-11 1.22058e-10 3 4.908346513636778e-01 4.908346513712161e-01 7.53836e-12 5.91494e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661913195393788e-01 5.661913195549153e-01 1.55365e-11 1.23588e-10 2 3.764683818959745e-01 3.764683818940127e-01 1.96188e-12 1.75197e-10 3 1.162559918598767e-01 1.162559918643046e-01 4.42792e-12 4.63775e-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 discontinuities. Maximum error obtained for particle = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 8.06110e-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. MONOATOMIC STRUCTURE -- Species = Mg | a0 = 4.527170181274414 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 1.486416523564877e-01 1.486416523563682e-01 1.19543e-13 1.30945e-10 2 1.014353076970165e-01 1.014353076958449e-01 1.17158e-12 1.23659e-11 3 1.528148258752253e-01 1.528148258748561e-01 3.69260e-13 5.07538e-13 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.320121721712786e-01 1.320121721740118e-01 2.73315e-12 2.18030e-10 2 -5.021499348883140e-02 -5.021499348231090e-02 6.52050e-12 2.39216e-11 3 3.148688979885781e-01 3.148688979879127e-01 6.65357e-13 6.43975e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -3.773951051153880e-01 -3.773951051105147e-01 4.87327e-12 2.57505e-11 2 1.868844114211060e-01 1.868844114177430e-01 3.36300e-12 3.95157e-11 3 -1.092346836444323e-01 -1.092346836571957e-01 1.27633e-11 9.57079e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -1.385353658272140e-01 -1.385353658342020e-01 6.98802e-12 3.95441e-11 2 1.631463470417308e-01 1.631463470320045e-01 9.72639e-12 1.24354e-11 3 -5.215811412380873e-01 -5.215811412610563e-01 2.29690e-11 5.53578e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -8.419618731671889e-02 -8.419618731666853e-02 5.03625e-14 6.60704e-10 * 2 -1.837007819308880e-01 -1.837007819244401e-01 6.44790e-12 2.80738e-11 3 -3.509679155178961e-01 -3.509679155320107e-01 1.41147e-11 4.65654e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.774073356890479e-01 2.774073357001801e-01 1.11322e-11 2.06188e-11 2 2.478063074049883e-01 2.478063074048691e-01 1.19238e-13 4.76346e-11 3 -4.843423036783754e-01 -4.843423036698724e-01 8.50303e-12 6.71894e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 6.563927387207223e-01 6.563927387038594e-01 1.68630e-11 6.60773e-11 2 -7.953710403230475e-01 -7.953710403376407e-01 1.45932e-11 3.09545e-11 3 4.454819752674923e-01 4.454819752718904e-01 4.39809e-12 5.13499e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -8.404943574128805e-01 -8.404943574160818e-01 3.20133e-12 8.28619e-10 * 2 5.773205536099513e-01 5.773205536137245e-01 3.77320e-12 1.05691e-10 3 9.446180743915397e-02 9.446180743515117e-02 4.00280e-12 1.13275e-09 * ----------------------------------------------------------------------------------------------------- 9 Mg 1 1.127766845427551e-01 1.127766845468251e-01 4.07004e-12 1.11013e-11 2 1.007817463952149e-01 1.007817463890556e-01 6.15935e-12 5.91797e-12 3 2.392069989701259e-01 2.392069989694061e-01 7.19758e-13 4.92156e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -7.431651454069081e-02 -7.431651454163779e-02 9.46979e-13 2.22734e-11 2 -1.470736519680042e-01 -1.470736519685945e-01 5.90250e-13 2.76589e-11 3 -1.869858288812287e-01 -1.869858288839599e-01 2.73118e-12 5.31908e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -6.359272127523091e-01 -6.359272127568462e-01 4.53704e-12 1.10483e-09 * 2 5.897232009291529e-01 5.897232009516186e-01 2.24657e-11 5.82043e-10 * 3 -5.322692274211664e-01 -5.322692274224340e-01 1.26754e-12 2.55563e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 9.052814134562812e-02 9.052814133341097e-02 1.22171e-11 3.43795e-11 2 -1.786981311440179e-01 -1.786981311459880e-01 1.97015e-12 5.08563e-11 3 1.327202364217085e-01 1.327202364177734e-01 3.93513e-12 2.98707e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -7.637197781895289e-01 -7.637197782257465e-01 3.62177e-11 8.96226e-11 2 -4.017114238974116e-01 -4.017114239292416e-01 3.18300e-11 1.78801e-10 3 -1.634844181386292e-01 -1.634844181451207e-01 6.49147e-12 2.93546e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 7.035406122134111e-01 7.035406122078018e-01 5.60929e-12 2.37632e-10 2 6.368410669158957e-01 6.368410669164718e-01 5.76095e-13 1.00123e-10 3 -4.359380943421034e-01 -4.359380943402222e-01 1.88122e-12 8.75114e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.602147607560509e-01 1.602147607538998e-01 2.15108e-12 1.89838e-09 * 2 -2.304758512862022e-01 -2.304758512940610e-01 7.85874e-12 1.44163e-10 3 8.633146797195247e-02 8.633146801055309e-02 3.86006e-11 8.12671e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -2.592247122885496e-01 -2.592247123030678e-01 1.45182e-11 4.29232e-11 2 -1.451464116529146e-01 -1.451464116577471e-01 4.83250e-12 1.26479e-10 3 4.949777219291817e-01 4.949777219347333e-01 5.55167e-12 2.62993e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -1.425299829627578e-01 -1.425299829557093e-01 7.04850e-12 5.87452e-11 2 -7.204168823522222e-01 -7.204168823547423e-01 2.52010e-12 3.33465e-11 3 -5.631771897399809e-01 -5.631771897469491e-01 6.96820e-12 4.71789e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 5.453882926630039e-01 5.453882926686843e-01 5.68035e-12 1.76424e-11 2 -9.549904240632097e-01 -9.549904240752692e-01 1.20596e-11 7.25818e-11 3 1.218748166817303e-01 1.218748166845182e-01 2.78788e-12 4.25801e-10 * ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.818412831502055e-01 2.818412831399148e-01 1.02907e-11 1.79047e-11 2 -2.593146231404087e-01 -2.593146231419408e-01 1.53211e-12 1.62172e-11 3 9.091650370319700e-02 9.091650370519250e-02 1.99550e-12 2.71736e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -4.940840191981654e-01 -4.940840192019597e-01 3.79424e-12 5.46714e-11 2 8.111033007857834e-01 8.111033007989407e-01 1.31573e-11 5.33097e-11 3 7.633377268727213e-01 7.633377268598602e-01 1.28610e-11 1.18354e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.603910514776250e-01 -1.603910514853908e-01 7.76573e-12 1.23105e-10 2 -1.210759776153360e-01 -1.210759776230541e-01 7.71809e-12 1.32398e-09 * 3 -2.630597471970325e-01 -2.630597471931549e-01 3.87756e-12 6.82400e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 1.546436963545779e-01 1.546436963646037e-01 1.00258e-11 5.23334e-11 2 -2.738246973882701e-01 -2.738246973885320e-01 2.61902e-13 1.05847e-10 3 2.692141865254003e-01 2.692141865171283e-01 8.27205e-12 1.12122e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 3.522954532367942e-01 3.522954532365517e-01 2.42528e-13 3.23799e-11 2 -1.041482286449543e-01 -1.041482286407167e-01 4.23755e-12 3.41121e-11 3 1.686021284071179e-01 1.686021284065265e-01 5.91444e-13 4.16322e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -1.677674639311336e-01 -1.677674639287978e-01 2.33583e-12 1.14341e-10 2 3.405300670128857e-01 3.405300669936255e-01 1.92602e-11 5.14956e-11 3 1.607138155091968e-01 1.607138155102623e-01 1.06543e-12 8.25656e-12 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -3.805142622369724e-01 -3.805142622410581e-01 4.08562e-12 4.64541e-11 2 -2.251197599417312e-01 -2.251197599405001e-01 1.23113e-12 2.53348e-11 3 -3.626971911433121e-01 -3.626971911403459e-01 2.96624e-12 5.31921e-10 * ----------------------------------------------------------------------------------------------------- 26 Mg 1 1.061393771591628e-01 1.061393771700025e-01 1.08397e-11 6.72497e-11 2 5.393531175828038e-02 5.393531175881711e-02 5.36723e-13 4.61593e-11 3 -1.960114923174084e-01 -1.960114923236257e-01 6.21728e-12 1.19989e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -3.686788625966709e-01 -3.686788625761037e-01 2.05672e-11 2.30553e-11 2 2.962940832557938e-01 2.962940832672011e-01 1.14074e-11 6.38568e-11 3 7.280746289072251e-01 7.280746289212547e-01 1.40297e-11 5.65837e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 1.494720926148780e-01 1.494720925930267e-01 2.18513e-11 1.09194e-10 2 -2.191995300034498e-02 -2.191995300059350e-02 2.48527e-13 2.65434e-10 3 3.294991154193196e-02 3.294991154547992e-02 3.54796e-12 1.95827e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 9.231496834405686e-01 9.231496834372849e-01 3.28371e-12 1.10416e-09 * 2 5.605662141383895e-01 5.605662141421036e-01 3.71414e-12 3.19518e-11 3 -3.684283223624491e-01 -3.684283223473383e-01 1.51108e-11 1.30355e-09 * ----------------------------------------------------------------------------------------------------- 30 Mg 1 1.393144243336349e-02 1.393144243212144e-02 1.24205e-12 4.02912e-11 2 1.463351037999342e-01 1.463351037997095e-01 2.24709e-13 5.42232e-11 3 4.142044168618903e-01 4.142044168596241e-01 2.26624e-12 7.37641e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -3.640598970816812e-02 -3.640598970422384e-02 3.94428e-12 2.31535e-11 2 1.259616838844392e-01 1.259616838812231e-01 3.21615e-12 3.08260e-11 3 -7.644743581113103e-02 -7.644743580363851e-02 7.49252e-12 7.08825e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 1.158054467068369e-01 1.158054467094931e-01 2.65625e-12 1.20451e-11 2 -1.254618742127673e-01 -1.254618742122607e-01 5.06623e-13 3.97258e-11 3 -9.612707544059607e-02 -9.612707543600711e-02 4.58895e-12 8.73740e-11 ----------------------------------------------------------------------------------------------------- * 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 discontinuities. Maximum error obtained for particle = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 4.47121e-10 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 Mg | a0 = 4.290457388838332 | (Configuration in file "config-AlMg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -5.054975007049420e-01 -5.054975007196207e-01 1.46787e-11 1.50687e-10 2 -4.893907706819125e-01 -4.893907706801534e-01 1.75915e-12 6.01854e-11 3 -6.870293803444241e-01 -6.870293803422511e-01 2.17293e-12 1.40007e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.414588455756411e+00 -1.414588455762627e+00 6.21636e-12 2.16202e-10 2 -4.132509230863048e-02 -4.132509231336627e-02 4.73579e-12 8.29006e-11 3 -8.660438349022499e-01 -8.660438349059411e-01 3.69116e-12 5.32546e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 6.028799862753577e-01 6.028799862746046e-01 7.53064e-13 1.36763e-10 2 2.287686355082201e-01 2.287686355075453e-01 6.74766e-13 5.85486e-11 3 7.234934107430979e-01 7.234934107739721e-01 3.08742e-11 2.06841e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 2.621677998994935e-01 2.621677999094125e-01 9.91895e-12 5.81677e-11 2 6.226973620028186e-01 6.226973620055858e-01 2.76723e-12 1.29358e-10 3 7.468880981661742e-01 7.468880981510719e-01 1.51023e-11 1.89815e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 2.618856827866452e-01 2.618856827919134e-01 5.26823e-12 1.54435e-10 2 4.181633395421847e-02 4.181633396215520e-02 7.93673e-12 7.20942e-11 3 4.469016425409985e-01 4.469016425384860e-01 2.51249e-12 2.76269e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 2.278534254292922e-01 2.278534254274744e-01 1.81785e-12 1.50641e-11 2 -3.869613512398796e-01 -3.869613512369817e-01 2.89785e-12 3.20424e-11 3 3.416145156067861e-01 3.416145156145421e-01 7.75596e-12 9.17830e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.506811599287056e-02 3.506811599368670e-02 8.16139e-13 4.53878e-11 2 6.176071325088113e-02 6.176071326063844e-02 9.75731e-12 3.89215e-11 3 -4.598858489110064e-02 -4.598858490767989e-02 1.65792e-11 6.19234e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 1.075968518388064e+00 1.075968518396233e+00 8.16969e-12 5.46056e-10 2 -9.229090523101861e-01 -9.229090522834144e-01 2.67717e-11 8.73601e-11 3 1.977075339133155e+00 1.977075339138512e+00 5.35638e-12 5.56982e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -2.771563254565504e-01 -2.771563254560406e-01 5.09814e-13 2.32324e-10 2 -5.959233401410754e-01 -5.959233401490960e-01 8.02058e-12 1.77770e-11 3 -4.454578955940369e-01 -4.454578955995694e-01 5.53252e-12 4.58596e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.584998287560107e-01 1.584998287561034e-01 9.27036e-14 1.51032e-10 2 5.649082716063946e-01 5.649082716095613e-01 3.16669e-12 3.22914e-11 3 -2.724948972047176e-01 -2.724948972084794e-01 3.76182e-12 8.11011e-10 * ----------------------------------------------------------------------------------------------------- 11 Al 1 3.164164283809080e-01 3.164164283832471e-01 2.33907e-12 2.45170e-09 * 2 -4.926005078035152e-01 -4.926005078033165e-01 1.98730e-13 4.56240e-11 3 4.132400715987729e-01 4.132400716002896e-01 1.51679e-12 7.79103e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -4.836016212030061e-01 -4.836016212018075e-01 1.19865e-12 3.27648e-11 2 5.664313331592371e-01 5.664313331590954e-01 1.41664e-13 5.57302e-10 3 6.294211358318965e-01 6.294211358501715e-01 1.82749e-11 1.10585e-10 ----------------------------------------------------------------------------------------------------- 13 Mg 1 4.719986176011119e-01 4.719986176016123e-01 5.00378e-13 1.05700e-10 2 1.386536568607759e+00 1.386536568606614e+00 1.14442e-12 1.15646e-10 3 -3.452937056825282e-01 -3.452937056517905e-01 3.07377e-11 6.35469e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -2.989637490435096e-01 -2.989637490553395e-01 1.18298e-11 8.65160e-11 2 -3.048525321385558e-01 -3.048525321214712e-01 1.70847e-11 4.13529e-11 3 3.862383580641232e-01 3.862383580716526e-01 7.52942e-12 1.10477e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 -6.834428034480015e-01 -6.834428034533480e-01 5.34650e-12 1.03564e-10 2 4.143100594691228e-02 4.143100596074500e-02 1.38327e-11 2.68952e-09 * 3 -1.779105631391489e-01 -1.779105631460346e-01 6.88571e-12 2.61102e-09 * ----------------------------------------------------------------------------------------------------- 16 Al 1 2.693906857529983e-02 2.693906858010673e-02 4.80690e-12 1.60701e-10 2 -3.540206688842718e-01 -3.540206688827257e-01 1.54610e-12 6.23425e-11 3 -1.628345086228371e-01 -1.628345086309359e-01 8.09877e-12 1.37316e-09 * ----------------------------------------------------------------------------------------------------- 17 Al 1 5.556269208661677e-01 5.556269208489221e-01 1.72456e-11 7.88875e-10 * 2 4.435812241838694e-01 4.435812241831686e-01 7.00828e-13 2.37619e-11 3 -1.090048982078939e-01 -1.090048982164946e-01 8.60079e-12 8.80673e-10 * ----------------------------------------------------------------------------------------------------- 18 Al 1 -2.016161610514471e-01 -2.016161610313060e-01 2.01412e-11 4.74853e-11 2 -1.162140203947499e+00 -1.162140203945993e+00 1.50657e-12 3.98569e-10 3 -9.057902941079066e-01 -9.057902941025522e-01 5.35438e-12 1.38009e-09 * ----------------------------------------------------------------------------------------------------- 19 Mg 1 -3.510290800359465e-01 -3.510290800670922e-01 3.11456e-11 3.97327e-11 2 -5.663314428062579e-03 -5.663314488221656e-03 6.01591e-11 1.82732e-10 3 3.641221032618869e-02 3.641221033275346e-02 6.56477e-12 1.00402e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -3.964626558518858e-01 -3.964626558475091e-01 4.37667e-12 3.20068e-11 2 -3.327476956068289e-01 -3.327476956329968e-01 2.61680e-11 3.67189e-11 3 -2.286339848721602e-01 -2.286339848849757e-01 1.28156e-11 7.59180e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 3.723131603909762e-01 3.723131604148075e-01 2.38313e-11 8.90571e-11 2 6.333917106390757e-01 6.333917106413375e-01 2.26175e-12 7.61279e-11 3 -2.905561244266031e-01 -2.905561244142251e-01 1.23780e-11 2.29612e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 -6.633726125101097e-01 -6.633726125155680e-01 5.45830e-12 1.74617e-10 2 -3.259563854304803e-01 -3.259563853897925e-01 4.06877e-11 3.96462e-10 3 1.338851810390088e-01 1.338851810186052e-01 2.04037e-11 1.20611e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -6.008960444670735e-01 -6.008960444656841e-01 1.38933e-12 3.55304e-11 2 5.826687754167924e-01 5.826687754163355e-01 4.56857e-13 9.83623e-11 3 -6.421601635643004e-01 -6.421601635609423e-01 3.35809e-12 6.11102e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 3.678334205836601e-01 3.678334205982228e-01 1.45627e-11 5.09910e-11 2 -1.006443852092076e-01 -1.006443852039671e-01 5.24053e-12 2.75260e-11 3 -7.036079179606322e-01 -7.036079179622844e-01 1.65223e-12 1.94320e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 2.487585201356148e-01 2.487585201442841e-01 8.66932e-12 6.30188e-11 2 -3.137763762449677e-01 -3.137763762387888e-01 6.17889e-12 2.98089e-11 3 -5.367740083491251e-01 -5.367740083356909e-01 1.34343e-11 1.16445e-09 * ----------------------------------------------------------------------------------------------------- 26 Al 1 4.827076808107341e-01 4.827076808248781e-01 1.41440e-11 9.57819e-11 2 -1.529920182770919e-01 -1.529920182614118e-01 1.56801e-11 6.14174e-10 3 -4.617783996198788e-01 -4.617783996366890e-01 1.68102e-11 6.60559e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 6.692574542517995e-01 6.692574542476505e-01 4.14901e-12 1.40265e-10 2 6.386213270385664e-01 6.386213270615785e-01 2.30120e-11 3.55556e-10 3 1.075521459252623e+00 1.075521459243629e+00 8.99392e-12 2.03570e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -6.245705903976267e-01 -6.245705904092200e-01 1.15933e-11 9.98747e-10 * 2 5.520243607659426e-01 5.520243607615379e-01 4.40470e-12 1.92434e-10 3 4.491285413862037e-01 4.491285413899864e-01 3.78275e-12 5.37098e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 6.415496708775662e-01 6.415496708921967e-01 1.46305e-11 8.91920e-11 2 -2.368780227348063e-01 -2.368780227568434e-01 2.20371e-11 1.74603e-10 3 5.606492325957702e-02 5.606492324702263e-02 1.25544e-11 1.39651e-09 * ----------------------------------------------------------------------------------------------------- 30 Mg 1 2.111792914672130e-01 2.111792914565349e-01 1.06780e-11 1.62385e-10 2 6.672543644158088e-01 6.672543644201548e-01 4.34608e-12 1.90147e-11 3 -6.191292396681981e-01 -6.191292396627114e-01 5.48672e-12 1.41102e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -1.734904187862892e-01 -1.734904187987913e-01 1.25021e-11 4.26327e-11 2 -5.092117473303284e-01 -5.092117473536107e-01 2.32824e-11 7.15574e-11 3 4.335927334284520e-01 4.335927334243210e-01 4.13103e-12 3.69069e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 -3.142155727559876e-01 -3.142155727535056e-01 2.48196e-12 2.03527e-11 2 -3.038985217791964e-01 -3.038985217887585e-01 9.56218e-12 2.71151e-10 3 -3.489892192193165e-01 -3.489892191805675e-01 3.87490e-11 5.57179e-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 discontinuities. Maximum error obtained for particle = 19, direction = 2: |F_model - F_numer| error = ----------------------- = 1.06226e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.06110e-08 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 8.06110e-08 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.