!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 3.436525758799875e-01 2.03862e-11 5.49203e-11 2 -2.618080321103211e-02 -2.618080321393243e-02 2.90032e-12 1.56814e-10 3 3.437084804561856e-02 3.437084804835360e-02 2.73504e-12 2.99588e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099721086950e-01 -8.101099721116651e-01 2.97018e-12 1.12146e-10 2 8.600115953451976e-01 8.600115953363290e-01 8.86857e-12 2.62053e-09 * 3 3.127577410958934e-01 3.127577410913504e-01 4.54298e-12 3.18655e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242113808349960e-02 -8.242113814589602e-02 6.23964e-11 1.04536e-10 2 -4.844092303671885e-02 -4.844092303791563e-02 1.19678e-12 6.70279e-11 3 -2.547485553150944e-01 -2.547485553307520e-01 1.56576e-11 1.01652e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983906903652234e-01 4.983906903435169e-01 2.17065e-11 8.47911e-12 2 2.408671741539757e-01 2.408671741951393e-01 4.11637e-11 7.80112e-10 3 3.779437282989597e-01 3.779437283405196e-01 4.15599e-11 3.09949e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111236386406e-01 7.931111236544561e-01 1.58156e-11 2.96179e-11 2 -3.817072316707699e-01 -3.817072316741217e-01 3.35187e-12 2.78731e-10 3 2.806999147901780e-01 2.806999147817334e-01 8.44463e-12 3.43751e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254714096654e-01 -3.438254714095906e-01 7.47735e-14 9.58585e-11 2 2.501153018089738e-01 2.501153017892850e-01 1.96888e-11 8.74211e-11 3 3.380287245168730e-01 3.380287245092743e-01 7.59875e-12 6.84559e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574681246085014e-01 2.574681246104249e-01 1.92346e-12 1.21335e-10 2 -1.219046685306037e+00 -1.219046685310142e+00 4.10472e-12 5.41539e-10 3 -1.651118739389037e+00 -1.651118739417874e+00 2.88372e-11 5.31508e-12 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221784327069318e-01 -7.221784327089098e-01 1.97797e-12 2.06143e-10 2 -4.748262923475124e-01 -4.748262923271915e-01 2.03209e-11 2.55661e-11 3 -7.562197158348812e-01 -7.562197157990326e-01 3.58487e-11 1.40664e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288844740566479e-02 4.288844742743111e-02 2.17663e-11 2.28224e-10 2 -1.188167839382248e+00 -1.188167839378905e+00 3.34244e-12 4.16650e-09 * 3 -1.184618266568886e+00 -1.184618266550692e+00 1.81946e-11 5.78257e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398641691933384e-01 -5.398641691904918e-01 2.84650e-12 5.04498e-11 2 4.980765401260506e-01 4.980765401235058e-01 2.54480e-12 3.78365e-11 3 -7.222686604201698e-01 -7.222686604011410e-01 1.90288e-11 3.04912e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572753990801034e-01 -3.572753991003193e-01 2.02159e-11 2.08007e-10 2 -8.581020163173684e-01 -8.581020163123332e-01 5.03519e-12 1.02417e-10 3 7.845981171252369e-01 7.845981170928629e-01 3.23740e-11 6.50225e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596027267048140e-02 2.596027264613012e-02 2.43513e-11 1.27593e-10 2 1.245097744261278e+00 1.245097744254366e+00 6.91269e-12 4.13423e-11 3 7.763446565765277e-01 7.763446565461545e-01 3.03733e-11 3.98013e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365342201720815e-01 -5.365342201677294e-01 4.35207e-12 1.65609e-11 2 -1.200162069124448e+00 -1.200162069126758e+00 2.31015e-12 1.19276e-10 3 -1.957550086394175e+00 -1.957550086392308e+00 1.86651e-12 9.34437e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988770383456628e-02 8.988770381975501e-02 1.48113e-11 1.17201e-11 2 4.855436384947669e-01 4.855436384854614e-01 9.30545e-12 5.08903e-11 3 -1.387144713883366e-01 -1.387144713977805e-01 9.44389e-12 6.26261e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761451063910694e+00 1.761451063901623e+00 9.07141e-12 1.57185e-11 2 -6.436068902469284e-01 -6.436068902339755e-01 1.29529e-11 1.62328e-10 3 7.520277867683133e-01 7.520277867784722e-01 1.01589e-11 2.25936e-09 * ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978495669843774e-01 5.978495669441932e-01 4.01842e-11 1.70287e-10 2 1.336599625908221e+00 1.336599625903835e+00 4.38627e-12 2.48833e-10 3 8.753613070890680e-01 8.753613070895410e-01 4.72955e-13 2.03182e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232925211278444e-01 4.232925211398277e-01 1.19833e-11 5.38921e-10 2 3.604714256013190e-01 3.604714256068369e-01 5.51792e-12 1.12183e-10 3 -9.557917914634022e-02 -9.557917914771698e-02 1.37676e-12 1.52886e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049839635370190e-01 -5.049839635457115e-01 8.69249e-12 4.93762e-09 * 2 4.028593555955083e-01 4.028593555905343e-01 4.97402e-12 1.13197e-10 3 1.019487440259777e+00 1.019487440261005e+00 1.22835e-12 2.45307e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575143679315235e-01 2.575143679511404e-01 1.96168e-11 8.89934e-11 2 3.794699041902144e-01 3.794699042054864e-01 1.52721e-11 1.74710e-09 * 3 -4.713117129503303e-01 -4.713117129520734e-01 1.74311e-12 1.46342e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062913789970854e-01 4.062913789889352e-01 8.15015e-12 4.78814e-11 2 3.113004099982487e-01 3.113004099763727e-01 2.18760e-11 1.31270e-10 3 -4.575010854133840e-01 -4.575010853760834e-01 3.73006e-11 9.92837e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.520288074421602e-01 -9.520288074583255e-01 1.61653e-11 2.93745e-10 2 4.430036597914991e-02 4.430036594136193e-02 3.77880e-11 4.15346e-10 3 8.201315309558398e-01 8.201315309927166e-01 3.68768e-11 1.93016e-09 * ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278330669994e-01 2.873278330834195e-01 1.64201e-11 1.29943e-09 * 2 1.511178710657080e+00 1.511178710664127e+00 7.04659e-12 1.16209e-11 3 1.447152316576861e+00 1.447152316583891e+00 7.02971e-12 7.34890e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449440720471953e-01 -3.449440720658071e-01 1.86118e-11 8.52268e-10 2 3.006117814843602e-01 3.006117814845828e-01 2.22600e-13 5.93810e-10 3 -3.734061011993584e-01 -3.734061011816133e-01 1.77450e-11 7.56067e-12 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.546371891006622e-02 7.546371887961996e-02 3.04463e-11 2.47814e-11 2 -5.936853543165221e-04 -5.936854021741126e-04 4.78576e-11 6.40679e-11 3 -6.192852745480606e-01 -6.192852745988572e-01 5.07966e-11 4.66246e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619449849652828e-01 -3.619449849433320e-01 2.19508e-11 1.49671e-10 2 -8.543636793306955e-01 -8.543636793616010e-01 3.09055e-11 3.29796e-10 3 2.198724405003148e-01 2.198724404689964e-01 3.13184e-11 5.89889e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995059747193860e-01 -4.995059747223913e-01 3.00526e-12 2.04116e-09 * 2 1.019971361855770e+00 1.019971361824248e+00 3.15217e-11 1.92645e-10 3 -7.917960899564371e-01 -7.917960899887204e-01 3.22833e-11 4.45220e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695346946185943e-01 5.695346946758395e-01 5.72452e-11 3.86986e-10 2 -2.394436875257496e+00 -2.394436875348809e+00 9.13127e-11 5.57598e-10 3 7.839689253538004e-01 7.839689253997936e-01 4.59932e-11 2.73372e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446233387954978e-01 -5.446233387837519e-01 1.17459e-11 1.94029e-10 2 6.944339727304278e-01 6.944339727396858e-01 9.25793e-12 1.62895e-10 3 -2.318279376267962e-01 -2.318279376415721e-01 1.47759e-11 1.48981e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440919362805603e-01 -2.440919362750077e-01 5.55261e-12 2.65042e-10 2 -7.057629451266983e-01 -7.057629450961799e-01 3.05185e-11 2.80515e-10 3 6.755891953270137e-01 6.755891953024705e-01 2.45431e-11 1.24605e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998224673065407e-02 -7.998224675365756e-02 2.30035e-11 2.94493e-10 2 6.365060479880154e-01 6.365060479755867e-01 1.24286e-11 2.28862e-10 3 -3.994794403525416e-01 -3.994794403512246e-01 1.31706e-12 1.00212e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196127623794479e-02 -7.196127620888124e-02 2.90636e-11 1.02889e-10 2 -9.584854023622629e-01 -9.584854023398567e-01 2.24062e-11 1.22058e-10 3 4.908346513636778e-01 4.908346513712162e-01 7.53841e-12 5.91487e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661913195393788e-01 5.661913195549156e-01 1.55368e-11 1.23588e-10 2 3.764683818959745e-01 3.764683818940130e-01 1.96154e-12 1.75197e-10 3 1.162559918598767e-01 1.162559918643046e-01 4.42786e-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 1.486416523563683e-01 1.19377e-13 1.30945e-10 2 1.014353076970165e-01 1.014353076958450e-01 1.17151e-12 1.23658e-11 3 1.528148258752253e-01 1.528148258748564e-01 3.68927e-13 5.07788e-13 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.320121721712786e-01 1.320121721740117e-01 2.73306e-12 2.18030e-10 2 -5.021499348883140e-02 -5.021499348231095e-02 6.52045e-12 2.39216e-11 3 3.148688979885781e-01 3.148688979879130e-01 6.65135e-13 6.43975e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -3.773951051153880e-01 -3.773951051105151e-01 4.87294e-12 2.57504e-11 2 1.868844114211060e-01 1.868844114177431e-01 3.36284e-12 3.95157e-11 3 -1.092346836444323e-01 -1.092346836571958e-01 1.27634e-11 9.57079e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -1.385353658272140e-01 -1.385353658342021e-01 6.98808e-12 3.95442e-11 2 1.631463470417308e-01 1.631463470320046e-01 9.72619e-12 1.24354e-11 3 -5.215811412380873e-01 -5.215811412610567e-01 2.29694e-11 5.53577e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -8.419618731671889e-02 -8.419618731666850e-02 5.03902e-14 6.60704e-10 * 2 -1.837007819308880e-01 -1.837007819244404e-01 6.44768e-12 2.80738e-11 3 -3.509679155178961e-01 -3.509679155320111e-01 1.41150e-11 4.65651e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.774073356890479e-01 2.774073357001804e-01 1.11326e-11 2.06187e-11 2 2.478063074049883e-01 2.478063074048693e-01 1.19016e-13 4.76349e-11 3 -4.843423036783754e-01 -4.843423036698728e-01 8.50259e-12 6.71894e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 6.563927387207223e-01 6.563927387038599e-01 1.68624e-11 6.60778e-11 2 -7.953710403230475e-01 -7.953710403376413e-01 1.45938e-11 3.09547e-11 3 4.454819752674923e-01 4.454819752718908e-01 4.39848e-12 5.13499e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -8.404943574128805e-01 -8.404943574160814e-01 3.20088e-12 8.28619e-10 * 2 5.773205536099513e-01 5.773205536137249e-01 3.77365e-12 1.05691e-10 3 9.446180743915397e-02 9.446180743515113e-02 4.00284e-12 1.13275e-09 * ----------------------------------------------------------------------------------------------------- 9 Mg 1 1.127766845427551e-01 1.127766845468252e-01 4.07009e-12 1.11012e-11 2 1.007817463952149e-01 1.007817463890555e-01 6.15936e-12 5.91809e-12 3 2.392069989701259e-01 2.392069989694063e-01 7.19536e-13 4.92156e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -7.431651454069081e-02 -7.431651454163783e-02 9.47020e-13 2.22735e-11 2 -1.470736519680042e-01 -1.470736519685946e-01 5.90417e-13 2.76589e-11 3 -1.869858288812287e-01 -1.869858288839601e-01 2.73134e-12 5.31908e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -6.359272127523091e-01 -6.359272127568459e-01 4.53682e-12 1.10483e-09 * 2 5.897232009291529e-01 5.897232009516191e-01 2.24663e-11 5.82042e-10 * 3 -5.322692274211664e-01 -5.322692274224344e-01 1.26799e-12 2.55567e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 9.052814134562812e-02 9.052814133341106e-02 1.22171e-11 3.43795e-11 2 -1.786981311440179e-01 -1.786981311459882e-01 1.97031e-12 5.08565e-11 3 1.327202364217085e-01 1.327202364177735e-01 3.93496e-12 2.98709e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -7.637197781895289e-01 -7.637197782257472e-01 3.62184e-11 8.96225e-11 2 -4.017114238974116e-01 -4.017114239292419e-01 3.18303e-11 1.78802e-10 3 -1.634844181386292e-01 -1.634844181451209e-01 6.49164e-12 2.93544e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 7.035406122134111e-01 7.035406122078025e-01 5.60862e-12 2.37633e-10 2 6.368410669158957e-01 6.368410669164725e-01 5.76761e-13 1.00123e-10 3 -4.359380943421034e-01 -4.359380943402225e-01 1.88088e-12 8.75113e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.602147607560509e-01 1.602147607538998e-01 2.15117e-12 1.89838e-09 * 2 -2.304758512862022e-01 -2.304758512940611e-01 7.85891e-12 1.44163e-10 3 8.633146797195247e-02 8.633146801055316e-02 3.86007e-11 8.12671e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -2.592247122885496e-01 -2.592247123030681e-01 1.45185e-11 4.29232e-11 2 -1.451464116529146e-01 -1.451464116577472e-01 4.83258e-12 1.26479e-10 3 4.949777219291817e-01 4.949777219347338e-01 5.55211e-12 2.62996e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -1.425299829627578e-01 -1.425299829557094e-01 7.04839e-12 5.87454e-11 2 -7.204168823522222e-01 -7.204168823547428e-01 2.52054e-12 3.33467e-11 3 -5.631771897399809e-01 -5.631771897469501e-01 6.96920e-12 4.71793e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 5.453882926630039e-01 5.453882926686836e-01 5.67968e-12 1.76434e-11 2 -9.549904240632097e-01 -9.549904240752700e-01 1.20604e-11 7.25817e-11 3 1.218748166817303e-01 1.218748166845183e-01 2.78799e-12 4.25801e-10 * ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.818412831502055e-01 2.818412831399150e-01 1.02905e-11 1.79048e-11 2 -2.593146231404087e-01 -2.593146231419411e-01 1.53239e-12 1.62171e-11 3 9.091650370319700e-02 9.091650370519244e-02 1.99545e-12 2.71736e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -4.940840191981654e-01 -4.940840192019602e-01 3.79480e-12 5.46712e-11 2 8.111033007857834e-01 8.111033007989411e-01 1.31577e-11 5.33098e-11 3 7.633377268727213e-01 7.633377268598608e-01 1.28605e-11 1.18354e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.603910514776250e-01 -1.603910514853909e-01 7.76587e-12 1.23105e-10 2 -1.210759776153360e-01 -1.210759776230540e-01 7.71803e-12 1.32398e-09 * 3 -2.630597471970325e-01 -2.630597471931552e-01 3.87729e-12 6.82400e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 1.546436963545779e-01 1.546436963646039e-01 1.00260e-11 5.23335e-11 2 -2.738246973882701e-01 -2.738246973885322e-01 2.62068e-13 1.05848e-10 3 2.692141865254003e-01 2.692141865171284e-01 8.27194e-12 1.12122e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 3.522954532367942e-01 3.522954532365520e-01 2.42195e-13 3.23796e-11 2 -1.041482286449543e-01 -1.041482286407168e-01 4.23749e-12 3.41121e-11 3 1.686021284071179e-01 1.686021284065266e-01 5.91277e-13 4.16321e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -1.677674639311336e-01 -1.677674639287980e-01 2.33566e-12 1.14341e-10 2 3.405300670128857e-01 3.405300669936257e-01 1.92600e-11 5.14958e-11 3 1.607138155091968e-01 1.607138155102624e-01 1.06556e-12 8.25676e-12 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -3.805142622369724e-01 -3.805142622410584e-01 4.08601e-12 4.64542e-11 2 -2.251197599417312e-01 -2.251197599405003e-01 1.23093e-12 2.53348e-11 3 -3.626971911433121e-01 -3.626971911403461e-01 2.96602e-12 5.31921e-10 * ----------------------------------------------------------------------------------------------------- 26 Mg 1 1.061393771591628e-01 1.061393771700026e-01 1.08398e-11 6.72496e-11 2 5.393531175828038e-02 5.393531175881716e-02 5.36779e-13 4.61593e-11 3 -1.960114923174084e-01 -1.960114923236258e-01 6.21742e-12 1.19989e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -3.686788625966709e-01 -3.686788625761039e-01 2.05669e-11 2.30554e-11 2 2.962940832557938e-01 2.962940832672014e-01 1.14076e-11 6.38569e-11 3 7.280746289072251e-01 7.280746289212549e-01 1.40298e-11 5.65834e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 1.494720926148780e-01 1.494720925930268e-01 2.18512e-11 1.09194e-10 2 -2.191995300034498e-02 -2.191995300059352e-02 2.48541e-13 2.65434e-10 3 3.294991154193196e-02 3.294991154547994e-02 3.54798e-12 1.95827e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 9.231496834405686e-01 9.231496834372844e-01 3.28415e-12 1.10416e-09 * 2 5.605662141383895e-01 5.605662141421042e-01 3.71470e-12 3.19528e-11 3 -3.684283223624491e-01 -3.684283223473382e-01 1.51109e-11 1.30355e-09 * ----------------------------------------------------------------------------------------------------- 30 Mg 1 1.393144243336349e-02 1.393144243212145e-02 1.24203e-12 4.02912e-11 2 1.463351037999342e-01 1.463351037997096e-01 2.24598e-13 5.42234e-11 3 4.142044168618903e-01 4.142044168596244e-01 2.26585e-12 7.37643e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -3.640598970816812e-02 -3.640598970422386e-02 3.94426e-12 2.31535e-11 2 1.259616838844392e-01 1.259616838812231e-01 3.21607e-12 3.08260e-11 3 -7.644743581113103e-02 -7.644743580363859e-02 7.49244e-12 7.08825e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 1.158054467068369e-01 1.158054467094932e-01 2.65638e-12 1.20451e-11 2 -1.254618742127673e-01 -1.254618742122608e-01 5.06511e-13 3.97256e-11 3 -9.612707544059607e-02 -9.612707543600706e-02 4.58901e-12 8.73739e-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 = ----------------------- = 4.47122e-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 -5.054975007196211e-01 1.46790e-11 1.50687e-10 2 -4.893907706819125e-01 -4.893907706801536e-01 1.75887e-12 6.01855e-11 3 -6.870293803444241e-01 -6.870293803422516e-01 2.17248e-12 1.40009e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.414588455756411e+00 -1.414588455762628e+00 6.21769e-12 2.16201e-10 2 -4.132509230863048e-02 -4.132509231336631e-02 4.73583e-12 8.29006e-11 3 -8.660438349022499e-01 -8.660438349059406e-01 3.69071e-12 5.32546e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 6.028799862753552e-01 6.028799862746052e-01 7.50067e-13 1.36763e-10 2 2.287686355082202e-01 2.287686355075456e-01 6.74627e-13 5.85485e-11 3 7.234934107430975e-01 7.234934107739729e-01 3.08754e-11 2.06841e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 2.621677998994935e-01 2.621677999094127e-01 9.91918e-12 5.81677e-11 2 6.226973620028186e-01 6.226973620055861e-01 2.76756e-12 1.29357e-10 3 7.468880981661742e-01 7.468880981510724e-01 1.51018e-11 1.89815e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 2.618856827866452e-01 2.618856827919137e-01 5.26845e-12 1.54434e-10 2 4.181633395421847e-02 4.181633396215524e-02 7.93678e-12 7.20942e-11 3 4.469016425409985e-01 4.469016425384864e-01 2.51210e-12 2.76268e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 2.278534254292922e-01 2.278534254274746e-01 1.81766e-12 1.50641e-11 2 -3.869613512398796e-01 -3.869613512369821e-01 2.89746e-12 3.20424e-11 3 3.416145156067861e-01 3.416145156145424e-01 7.75624e-12 9.17831e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.506811599287314e-02 3.506811599368674e-02 8.13599e-13 4.53879e-11 2 6.176071325088105e-02 6.176071326063851e-02 9.75746e-12 3.89215e-11 3 -4.598858489110037e-02 -4.598858490767992e-02 1.65796e-11 6.19234e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 1.075968518388064e+00 1.075968518396233e+00 8.16924e-12 5.46056e-10 2 -9.229090523101861e-01 -9.229090522834151e-01 2.67709e-11 8.73601e-11 3 1.977075339133155e+00 1.977075339138513e+00 5.35794e-12 5.56982e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -2.771563254565504e-01 -2.771563254560409e-01 5.09537e-13 2.32324e-10 2 -5.959233401410754e-01 -5.959233401490968e-01 8.02136e-12 1.77777e-11 3 -4.454578955940369e-01 -4.454578955995699e-01 5.53296e-12 4.58596e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.584998287560107e-01 1.584998287561036e-01 9.28424e-14 1.51032e-10 2 5.649082716063946e-01 5.649082716095617e-01 3.16713e-12 3.22906e-11 3 -2.724948972047176e-01 -2.724948972084796e-01 3.76205e-12 8.11011e-10 * ----------------------------------------------------------------------------------------------------- 11 Al 1 3.164164283809080e-01 3.164164283832470e-01 2.33896e-12 2.45170e-09 * 2 -4.926005078035152e-01 -4.926005078033169e-01 1.98286e-13 4.56234e-11 3 4.132400715987729e-01 4.132400716002900e-01 1.51712e-12 7.79104e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -4.836016212030061e-01 -4.836016212018079e-01 1.19821e-12 3.27648e-11 2 5.664313331592371e-01 5.664313331590952e-01 1.41887e-13 5.57302e-10 3 6.294211358318965e-01 6.294211358501719e-01 1.82754e-11 1.10585e-10 ----------------------------------------------------------------------------------------------------- 13 Mg 1 4.719986176011119e-01 4.719986176016127e-01 5.00822e-13 1.05700e-10 2 1.386536568607759e+00 1.386536568606615e+00 1.14353e-12 1.15647e-10 3 -3.452937056825282e-01 -3.452937056517908e-01 3.07374e-11 6.35469e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -2.989637490435096e-01 -2.989637490553397e-01 1.18300e-11 8.65158e-11 2 -3.048525321385558e-01 -3.048525321214715e-01 1.70844e-11 4.13531e-11 3 3.862383580641232e-01 3.862383580716525e-01 7.52925e-12 1.10473e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 -6.834428034480015e-01 -6.834428034533485e-01 5.34706e-12 1.03565e-10 2 4.143100594691228e-02 4.143100596074497e-02 1.38327e-11 2.68952e-09 * 3 -1.779105631391489e-01 -1.779105631460345e-01 6.88560e-12 2.61102e-09 * ----------------------------------------------------------------------------------------------------- 16 Al 1 2.693906857529983e-02 2.693906858010675e-02 4.80692e-12 1.60701e-10 2 -3.540206688842718e-01 -3.540206688827260e-01 1.54576e-12 6.23422e-11 3 -1.628345086228371e-01 -1.628345086309358e-01 8.09869e-12 1.37316e-09 * ----------------------------------------------------------------------------------------------------- 17 Al 1 5.556269208661677e-01 5.556269208489217e-01 1.72460e-11 7.88875e-10 * 2 4.435812241838694e-01 4.435812241831690e-01 7.00384e-13 2.37619e-11 3 -1.090048982078939e-01 -1.090048982164946e-01 8.60073e-12 8.80673e-10 * ----------------------------------------------------------------------------------------------------- 18 Al 1 -2.016161610514471e-01 -2.016161610313061e-01 2.01410e-11 4.74853e-11 2 -1.162140203947499e+00 -1.162140203945994e+00 1.50546e-12 3.98570e-10 3 -9.057902941079066e-01 -9.057902941025519e-01 5.35472e-12 1.38009e-09 * ----------------------------------------------------------------------------------------------------- 19 Mg 1 -3.510290800359465e-01 -3.510290800670925e-01 3.11460e-11 3.97325e-11 2 -5.663314428062579e-03 -5.663314488221662e-03 6.01591e-11 1.82732e-10 3 3.641221032618869e-02 3.641221033275348e-02 6.56479e-12 1.00402e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -3.964626558518858e-01 -3.964626558475094e-01 4.37633e-12 3.20067e-11 2 -3.327476956068289e-01 -3.327476956329971e-01 2.61682e-11 3.67191e-11 3 -2.286339848721602e-01 -2.286339848849756e-01 1.28155e-11 7.59179e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 3.723131603909763e-01 3.723131604148078e-01 2.38315e-11 8.90573e-11 2 6.333917106390757e-01 6.333917106413379e-01 2.26219e-12 7.61277e-11 3 -2.905561244266031e-01 -2.905561244142257e-01 1.23773e-11 2.29617e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 -6.633726125101098e-01 -6.633726125155688e-01 5.45897e-12 1.74616e-10 2 -3.259563854304804e-01 -3.259563853897928e-01 4.06876e-11 3.96462e-10 3 1.338851810390088e-01 1.338851810186052e-01 2.04036e-11 1.20611e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -6.008960444670735e-01 -6.008960444656846e-01 1.38889e-12 3.55308e-11 2 5.826687754167924e-01 5.826687754163360e-01 4.56413e-13 9.83630e-11 3 -6.421601635643004e-01 -6.421601635609427e-01 3.35765e-12 6.11100e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 3.678334205836601e-01 3.678334205982230e-01 1.45630e-11 5.09911e-11 2 -1.006443852092076e-01 -1.006443852039672e-01 5.24045e-12 2.75261e-11 3 -7.036079179606322e-01 -7.036079179622848e-01 1.65268e-12 1.94320e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 2.487585201356148e-01 2.487585201442843e-01 8.66959e-12 6.30189e-11 2 -3.137763762449677e-01 -3.137763762387891e-01 6.17867e-12 2.98090e-11 3 -5.367740083491251e-01 -5.367740083356906e-01 1.34346e-11 1.16445e-09 * ----------------------------------------------------------------------------------------------------- 26 Al 1 4.827076808107341e-01 4.827076808248786e-01 1.41445e-11 9.57819e-11 2 -1.529920182770919e-01 -1.529920182614117e-01 1.56802e-11 6.14174e-10 3 -4.617783996198788e-01 -4.617783996366888e-01 1.68100e-11 6.60560e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 6.692574542517995e-01 6.692574542476509e-01 4.14857e-12 1.40265e-10 2 6.386213270385664e-01 6.386213270615790e-01 2.30126e-11 3.55556e-10 3 1.075521459252623e+00 1.075521459243631e+00 8.99236e-12 2.03562e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -6.245705903976267e-01 -6.245705904092198e-01 1.15931e-11 9.98747e-10 * 2 5.520243607659426e-01 5.520243607615383e-01 4.40437e-12 1.92435e-10 3 4.491285413862037e-01 4.491285413899868e-01 3.78308e-12 5.37100e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 6.415496708775662e-01 6.415496708921972e-01 1.46310e-11 8.91924e-11 2 -2.368780227348063e-01 -2.368780227568436e-01 2.20373e-11 1.74603e-10 3 5.606492325957702e-02 5.606492324702261e-02 1.25544e-11 1.39651e-09 * ----------------------------------------------------------------------------------------------------- 30 Mg 1 2.111792914672130e-01 2.111792914565351e-01 1.06779e-11 1.62385e-10 2 6.672543644158088e-01 6.672543644201555e-01 4.34675e-12 1.90145e-11 3 -6.191292396681981e-01 -6.191292396627119e-01 5.48617e-12 1.41101e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -1.734904187862892e-01 -1.734904187987915e-01 1.25022e-11 4.26327e-11 2 -5.092117473303284e-01 -5.092117473536111e-01 2.32827e-11 7.15579e-11 3 4.335927334284520e-01 4.335927334243213e-01 4.13070e-12 3.69070e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 -3.142155727559876e-01 -3.142155727535060e-01 2.48163e-12 2.03526e-11 2 -3.038985217791964e-01 -3.038985217887587e-01 9.56235e-12 2.71151e-10 3 -3.489892192193165e-01 -3.489892191805677e-01 3.87488e-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.