!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_NouranianTschoppGwaltney_2014_CH__MO_354152387712_001 Supported species : C H 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 = C | a0 = 2.555483818054199 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -1.276268698279465e+00 -1.276268698263452e+00 1.60136e-11 9.88600e-11 2 4.910588024380624e-02 4.910588019164576e-02 5.21605e-11 1.76074e-10 3 -6.299696569166670e+00 -6.299696569054121e+00 1.12549e-10 1.44794e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 -9.788425842388842e-01 -9.788425842744026e-01 3.55185e-11 1.15876e-09 2 9.128548449344137e+00 9.128548449425811e+00 8.16733e-11 2.19217e-09 3 -7.747349604503972e+00 -7.747349604515986e+00 1.20135e-11 6.34120e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 1.608660515520667e+01 1.608660515498572e+01 2.20943e-10 6.29498e-10 2 1.145732068650250e+01 1.145732068644252e+01 5.99769e-11 4.79897e-10 3 5.588217490383909e+00 5.588217490401077e+00 1.71685e-11 4.02704e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 8.582819388316596e+00 8.582819388317173e+00 5.77316e-13 1.01437e-10 2 1.760864828209546e+00 1.760864828180051e+00 2.94951e-11 4.51439e-11 3 1.899045964237017e+01 1.899045964226614e+01 1.04023e-10 7.77263e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 3.604889762245170e+00 3.604889762248039e+00 2.86882e-12 2.17579e-10 2 5.654513661416129e+00 5.654513661414738e+00 1.39089e-12 8.77023e-11 3 -2.898429718360028e+00 -2.898429718355361e+00 4.66738e-12 4.95441e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 -1.943267831083520e+01 -1.943267831078759e+01 4.76099e-11 4.08562e-10 2 2.004239406583252e+01 2.004239406589761e+01 6.50964e-11 1.53955e-09 3 3.555283475716168e+00 3.555283475756839e+00 4.06706e-11 2.35034e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 8.108700226742313e+00 8.108700226728796e+00 1.35163e-11 3.44073e-10 2 -3.626871171972235e+01 -3.626871171990498e+01 1.82624e-10 7.27439e-08 * 3 3.018403525453845e+00 3.018403525379253e+00 7.45919e-11 1.32747e-09 ----------------------------------------------------------------------------------------------------- 8 C 1 8.452231594433814e+00 8.452231594428467e+00 5.34683e-12 3.09683e-10 2 3.584626949252073e+00 3.584626949228528e+00 2.35452e-11 6.69139e-10 3 -2.538468455134741e+01 -2.538468455132284e+01 2.45706e-11 4.16311e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 7.203430111151912e+00 7.203430111195611e+00 4.36993e-11 4.53072e-10 2 -8.612105023146382e+00 -8.612105023156861e+00 1.04787e-11 1.82336e-10 3 4.505809544286157e-01 4.505809544144085e-01 1.42071e-11 1.00520e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -4.708187555976031e+00 -4.708187555877322e+00 9.87095e-11 5.02656e-10 2 -2.844906546082606e+01 -2.844906546072986e+01 9.61968e-11 3.51424e-10 3 -8.369839621062776e-01 -8.369839620931500e-01 1.31276e-11 5.10553e-09 * ----------------------------------------------------------------------------------------------------- 11 C 1 4.762973597375398e-01 4.762973596730306e-01 6.45092e-11 1.53728e-10 2 1.464417035185896e+00 1.464417035186271e+00 3.74589e-13 3.16148e-10 3 6.877057704552486e+00 6.877057704437417e+00 1.15069e-10 1.77428e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 3.723180491029229e+00 3.723180491133546e+00 1.04317e-10 6.14868e-11 2 -1.901625942240243e+00 -1.901625942248590e+00 8.34710e-12 1.12251e-10 3 -4.392444204279443e+00 -4.392444204291167e+00 1.17240e-11 1.38623e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 -5.620279455470005e+01 -5.620279455466405e+01 3.59961e-11 3.58454e-09 * 2 -3.149980578583776e+01 -3.149980578592460e+01 8.68461e-11 5.03899e-10 3 -3.837836243808724e+01 -3.837836243808598e+01 1.25766e-12 1.75068e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 1.464812268099082e+01 1.464812268098389e+01 6.93490e-12 4.37730e-10 2 -6.975079069579060e+00 -6.975079069541997e+00 3.70628e-11 4.32797e-10 3 2.146760564566329e+01 2.146760564573321e+01 6.99245e-11 1.92397e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 1.857397952945201e+01 1.857397952939816e+01 5.38520e-11 1.40276e-09 2 2.350924768313831e+01 2.350924768302743e+01 1.10880e-10 8.65167e-10 3 -1.318621057136234e+01 -1.318621057138288e+01 2.05436e-11 2.27050e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 3.291337381871900e+01 3.291337381872885e+01 9.84812e-12 3.39774e-10 2 3.803518440199191e+01 3.803518440199120e+01 7.10543e-13 2.07268e-09 3 3.187831336659867e+01 3.187831336667157e+01 7.28946e-11 5.53033e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.679051899625348e+01 -2.679051899625781e+01 4.33431e-12 6.75545e-10 2 -1.496688980289993e+01 -1.496688980291348e+01 1.35483e-11 4.59851e-10 3 -2.970420073369811e+00 -2.970420073587992e+00 2.18180e-10 7.12569e-09 * ----------------------------------------------------------------------------------------------------- 18 C 1 5.124918014805274e+00 5.124918014712739e+00 9.25349e-11 6.91579e-10 2 1.213246870522827e+01 1.213246870525787e+01 2.95977e-11 4.67875e-10 3 -2.172890946677186e+01 -2.172890946705682e+01 2.84960e-10 4.37204e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 1.743198857467668e+00 1.743198857539983e+00 7.23146e-11 3.95404e-10 2 -2.694357807147783e+00 -2.694357807109673e+00 3.81104e-11 2.31760e-10 3 1.665768591610314e+01 1.665768591613430e+01 3.11573e-11 4.38963e-09 * ----------------------------------------------------------------------------------------------------- 20 C 1 1.405018005242689e+01 1.405018005244567e+01 1.87814e-11 8.33903e-09 * 2 7.913867504743823e+00 7.913867504719414e+00 2.44089e-11 6.79228e-10 3 -7.700682143690440e+00 -7.700682143793119e+00 1.02679e-10 1.54897e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 7.925759608542635e-01 7.925759609149423e-01 6.06788e-11 6.58595e-10 2 1.204034727484754e+01 1.204034727483367e+01 1.38698e-11 1.53306e-09 3 -1.122963308797345e+01 -1.122963308796840e+01 5.05374e-12 6.01615e-08 * ----------------------------------------------------------------------------------------------------- 22 C 1 -5.599325355450405e+00 -5.599325355522843e+00 7.24372e-11 1.63886e-10 2 -4.329215765027756e+00 -4.329215765025072e+00 2.68408e-12 7.02097e-10 3 2.139752639413267e+01 2.139752639420206e+01 6.93916e-11 5.15449e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.356296985406469e+01 -1.356296985405251e+01 1.21805e-11 4.30679e-09 * 2 1.206948579506664e+01 1.206948579508821e+01 2.15650e-11 2.45704e-10 3 2.750477567422523e+00 2.750477567371592e+00 5.09313e-11 8.56768e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 6.060988748929169e+00 6.060988748979514e+00 5.03446e-11 3.25495e-10 2 -3.480512511066498e+00 -3.480512510863125e+00 2.03373e-10 3.17870e-10 3 6.400776992547904e-01 6.400776991591248e-01 9.56656e-11 7.01872e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 -1.910282351136021e+01 -1.910282351121543e+01 1.44784e-10 4.58652e-10 2 1.117102879625600e+01 1.117102879629732e+01 4.13198e-11 1.23818e-08 * 3 7.852812463326046e+00 7.852812463214194e+00 1.11852e-10 2.70475e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 -1.843620932718832e+00 -1.843620932735293e+00 1.64606e-11 1.04340e-10 2 9.081390982252373e+00 9.081390982253241e+00 8.68638e-13 2.10576e-10 3 -7.096256075181856e+00 -7.096256075214247e+00 3.23910e-11 5.66918e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 1.328637707150142e+01 1.328637707153019e+01 2.87699e-11 1.69298e-09 2 -1.293188793231584e+01 -1.293188793225136e+01 6.44835e-11 4.66146e-10 3 1.789903669889540e+01 1.789903669898836e+01 9.29603e-11 5.11135e-09 * ----------------------------------------------------------------------------------------------------- 28 C 1 -7.681693669232632e+00 -7.681693669285709e+00 5.30767e-11 9.80982e-10 2 -8.955777203746193e+00 -8.955777203783921e+00 3.77280e-11 7.21734e-12 3 -2.359260286992262e+01 -2.359260287000799e+01 8.53682e-11 7.36247e-09 * ----------------------------------------------------------------------------------------------------- 29 C 1 -1.606579195823906e+01 -1.606579195823155e+01 7.51044e-12 3.76765e-10 2 -1.887829500294627e+00 -1.887829500285741e+00 8.88667e-12 7.60866e-10 3 1.438061098213692e+01 1.438061098222195e+01 8.50306e-11 1.66411e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.357614570106171e+01 -1.357614570103443e+01 2.72777e-11 4.66027e-11 2 -7.227500038029547e+00 -7.227500038102856e+00 7.33094e-11 2.95808e-10 3 -3.853601028796592e+00 -3.853601028783443e+00 1.31490e-11 2.15257e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 1.674440479151128e+01 1.674440479147753e+01 3.37472e-11 1.12841e-09 2 -3.950198391958289e+00 -3.950198392222362e+00 2.64073e-10 3.17939e-10 3 8.733948497675538e+00 8.733948497671918e+00 3.62022e-12 6.15449e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 6.645388066889622e+00 6.645388066906652e+00 1.70299e-11 2.84055e-09 2 -4.964250745673149e+00 -4.964250745627722e+00 4.54268e-11 9.27122e-09 * 3 -4.841831659194165e+00 -4.841831659209967e+00 1.58025e-11 1.71028e-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 = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 1.06220e-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 = H | a0 = 2.570370674133301 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 9.373710604238424e-01 9.373710604002867e-01 2.35557e-11 2.45750e-11 2 9.317016981228100e-01 9.317016981270505e-01 4.24050e-12 1.20582e-10 3 7.780643040090839e-01 7.780643040123605e-01 3.27660e-12 8.52058e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -1.245035774334116e-01 -1.245035774321997e-01 1.21191e-12 7.72742e-09 * 2 2.265028116094286e-01 2.265028116126465e-01 3.21793e-12 2.85918e-06 * 3 7.721335793535473e-01 7.721335793422039e-01 1.13434e-11 4.30898e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 -4.380967084776386e-01 -4.380967084304906e-01 4.71480e-11 8.90180e-11 2 3.818189457904929e-01 3.818189458250778e-01 3.45849e-11 9.47974e-11 3 -3.105317405579054e-01 -3.105317405625000e-01 4.59460e-12 1.90973e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 1.888553230897516e-01 1.888553230902554e-01 5.03764e-13 7.17193e-10 2 -3.625356127336946e-02 -3.625356130169301e-02 2.83235e-11 9.89139e-11 3 -8.112779089431235e-01 -8.112779089424155e-01 7.07989e-13 1.23941e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 -4.182908615490967e-03 -4.182908596730836e-03 1.87601e-11 1.09941e-10 2 7.865475577039703e-01 7.865475577011521e-01 2.81819e-12 7.03909e-11 3 5.628327863825308e-01 5.628327863378075e-01 4.47232e-11 2.31126e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -6.701572947188448e-01 -6.701572947390819e-01 2.02371e-11 5.28037e-11 2 -3.727931630575030e-01 -3.727931630624980e-01 4.99506e-12 3.78827e-09 * 3 4.656069131819029e-01 4.656069131921198e-01 1.02169e-11 4.43121e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 -4.170990665238850e-02 -4.170990658827143e-02 6.41171e-11 3.42397e-10 2 2.352998242660954e-01 2.352998242684440e-01 2.34868e-12 7.35095e-11 3 -4.979081868948066e-01 -4.979081869233902e-01 2.85836e-11 7.17487e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 -2.785759342165952e-01 -2.785759342047836e-01 1.18116e-11 1.86189e-10 2 -4.873890347245375e-01 -4.873890346984885e-01 2.60490e-11 7.58437e-11 3 -1.432967279457394e-01 -1.432967278904080e-01 5.53314e-11 1.21065e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 1.202199741619562e+00 1.202199741605239e+00 1.43234e-11 1.08292e-10 2 -5.391427069416774e-01 -5.391427069381706e-01 3.50686e-12 1.50084e-10 3 8.587861903062793e-01 8.587861903187850e-01 1.25057e-11 1.99665e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 3.742119759167312e-01 3.742119759199642e-01 3.23308e-12 6.17553e-11 2 -9.155583037965027e-01 -9.155583037855537e-01 1.09490e-11 9.22591e-11 3 9.653853189119237e-01 9.653853189149677e-01 3.04401e-12 3.16189e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -9.351121224505718e-01 -9.351121224781016e-01 2.75298e-11 4.15293e-09 * 2 9.527047244344496e-01 9.527047244465384e-01 1.20888e-11 9.63981e-10 3 -1.036912351763021e+00 -1.036912351750680e+00 1.23408e-11 2.83609e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 1.191305952190318e+00 1.191305952192766e+00 2.44715e-12 9.87439e-10 2 -1.035317507328450e+00 -1.035317507340553e+00 1.21034e-11 1.45836e-10 3 4.847881861053576e-01 4.847881861048729e-01 4.84668e-13 2.05997e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 -4.566465668967126e-02 -4.566465668250796e-02 7.16330e-12 6.35447e-11 2 2.679524249555301e-01 2.679524249222295e-01 3.33006e-11 4.11032e-09 * 3 3.685223182395909e-01 3.685223182468605e-01 7.26963e-12 5.65719e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 -9.466477856469774e-01 -9.466477856747730e-01 2.77957e-11 8.76548e-11 2 -4.998017285096225e-01 -4.998017285154437e-01 5.82129e-12 3.46299e-10 3 6.493340143751596e-01 6.493340143715344e-01 3.62521e-12 2.14632e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 -3.238308787257184e-01 -3.238308787307814e-01 5.06295e-12 2.90238e-10 2 7.462074700211918e-01 7.462074700379311e-01 1.67393e-11 1.61804e-09 3 -4.595021069274250e-01 -4.595021069256496e-01 1.77541e-12 3.56286e-09 * ----------------------------------------------------------------------------------------------------- 16 H 1 8.469000086323983e-02 8.469000087341538e-02 1.01756e-11 2.52235e-09 * 2 -6.281186754536050e-01 -6.281186753939522e-01 5.96528e-11 4.84549e-11 3 -5.056289264439163e-01 -5.056289264328456e-01 1.10707e-11 1.99590e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 3.253974517483522e-01 3.253974517336003e-01 1.47519e-11 1.98206e-10 2 6.048536446945956e-01 6.048536446960761e-01 1.48048e-12 6.74254e-11 3 3.068304811271362e-01 3.068304812019821e-01 7.48459e-11 1.73884e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 1.664334798214164e-01 1.664334798438366e-01 2.24201e-11 9.75159e-11 2 -2.798314303779393e-01 -2.798314303697196e-01 8.21970e-12 6.06986e-10 3 3.153185705596654e-01 3.153185705537058e-01 5.95962e-12 4.27102e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -4.889436362588951e-01 -4.889436362251356e-01 3.37595e-11 3.25327e-10 2 1.700830065100324e-01 1.700830065070335e-01 2.99899e-12 1.35929e-09 3 2.278731075149395e-01 2.278731075271024e-01 1.21629e-11 2.36551e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 1.210587732657166e+00 1.210587732684552e+00 2.73856e-11 1.54210e-10 2 -9.856844749586685e-02 -9.856844748506860e-02 1.07983e-11 1.70170e-10 3 -1.082721659510950e+00 -1.082721659511792e+00 8.41549e-13 1.03209e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 5.138501752324092e-01 5.138501753739071e-01 1.41498e-10 4.51363e-10 2 7.155003776165884e-01 7.155003776402722e-01 2.36838e-11 1.03637e-09 3 4.254377043742372e-01 4.254377043683683e-01 5.86897e-12 3.88375e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -2.155560690665082e-01 -2.155560690736289e-01 7.12069e-12 2.75624e-11 2 1.527840174652952e-01 1.527840174511316e-01 1.41636e-11 1.22646e-10 3 3.667061511623085e-01 3.667061511005278e-01 6.17806e-11 5.64777e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -7.137595420903293e-01 -7.137595420387804e-01 5.15489e-11 3.98119e-10 2 -5.097370692652342e-02 -5.097370695009455e-02 2.35711e-11 4.60659e-10 3 -5.560270631812407e-01 -5.560270632682819e-01 8.70412e-11 3.94805e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 1.232102864700528e-01 1.232102864787649e-01 8.71202e-12 9.93538e-10 2 4.791469460337582e-01 4.791469460073304e-01 2.64277e-11 1.57501e-09 3 -9.959453564940655e-01 -9.959453564968480e-01 2.78255e-12 1.43814e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 6.114438609029575e-02 6.114438611147679e-02 2.11810e-11 2.18420e-10 2 5.173532263759599e-01 5.173532263661366e-01 9.82336e-12 1.44224e-10 3 1.957716841689301e-01 1.957716841748447e-01 5.91466e-12 2.78164e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -5.623313856576198e-01 -5.623313856496815e-01 7.93821e-12 1.36605e-10 2 -6.991038483359285e-01 -6.991038483458988e-01 9.97025e-12 1.46926e-10 3 1.860942295109234e-01 1.860942295311018e-01 2.01784e-11 4.65720e-09 * ----------------------------------------------------------------------------------------------------- 27 H 1 -2.525116936803748e-01 -2.525116937004381e-01 2.00632e-11 7.83644e-11 2 1.927276776394005e-01 1.927276776318174e-01 7.58307e-12 4.61166e-09 * 3 -2.130715155772629e-01 -2.130715155774378e-01 1.74916e-13 4.24304e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 8.350512696311290e-01 8.350512696480649e-01 1.69359e-11 1.39461e-10 2 -6.457054661366141e-01 -6.457054661115623e-01 2.50517e-11 1.45586e-10 3 -1.044804899789438e+00 -1.044804899753993e+00 3.54448e-11 4.52853e-09 * ----------------------------------------------------------------------------------------------------- 29 H 1 2.451747441739476e-01 2.451747441059798e-01 6.79678e-11 8.46820e-11 2 2.531340363785340e-01 2.531340363669774e-01 1.15566e-11 1.15241e-10 3 1.150609510082644e+00 1.150609510093146e+00 1.05016e-11 3.63054e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -3.278555519120143e-01 -3.278555518985995e-01 1.34148e-11 1.16205e-10 2 -1.757432473666780e-01 -1.757432473827703e-01 1.60922e-11 7.19825e-11 3 1.736751160130895e-01 1.736751160561815e-01 4.30921e-11 1.76049e-09 * ----------------------------------------------------------------------------------------------------- 31 H 1 -1.591844053246619e+00 -1.591844053235091e+00 1.15286e-11 2.60366e-10 2 2.447091363883521e-01 2.447091364073480e-01 1.89959e-11 2.90138e-11 3 -6.669006553546397e-01 -6.669006553778050e-01 2.31652e-11 1.09624e-09 ----------------------------------------------------------------------------------------------------- 32 H 1 5.018001256114547e-01 5.018001255877077e-01 2.37470e-11 1.46308e-10 2 -1.394726698281667e+00 -1.394726698284557e+00 2.89058e-12 9.31482e-11 3 -9.292410659957154e-01 -9.292410660047544e-01 9.03899e-12 1.19447e-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 = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 4.48495e-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. MIXED STRUCTURE -- Species = C H | a0 = 2.8163778573973106 | (Configuration in file "config-CH.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.204554134527512e+00 1.204554134519806e+00 7.70561e-12 5.64557e-11 2 2.501980257582181e+00 2.501980257571918e+00 1.02633e-11 1.49745e-10 3 1.060097237329884e+00 1.060097237333172e+00 3.28826e-12 1.22173e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 -1.292918231469946e+01 -1.292918231469203e+01 7.42695e-12 5.18574e-10 2 7.827756098942995e+00 7.827756098942720e+00 2.75335e-13 2.61055e-09 * 3 -3.581148267079816e+00 -3.581148267094006e+00 1.41895e-11 2.70974e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 8.093194122745733e-03 8.093194093834220e-03 2.89115e-11 7.31744e-11 2 -2.699245636774235e+00 -2.699245636857909e+00 8.36735e-11 1.63674e-10 3 -1.408719943738984e+00 -1.408719943763143e+00 2.41596e-11 2.78440e-09 * ----------------------------------------------------------------------------------------------------- 4 C 1 1.825042044680688e+01 1.825042044679606e+01 1.08180e-11 5.54200e-09 * 2 -3.063626902472805e+00 -3.063626902449073e+00 2.37321e-11 1.51559e-10 3 4.621758047383341e+00 4.621758047377718e+00 5.62217e-12 1.09201e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 -3.547196890057220e-01 -3.547196890130595e-01 7.33746e-12 4.74888e-10 2 6.284675863602929e-01 6.284675863711320e-01 1.08391e-11 4.21322e-11 3 -9.123402179712444e-01 -9.123402179573250e-01 1.39194e-11 4.58653e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 7.956893584231491e-01 7.956893584406934e-01 1.75443e-11 6.58916e-11 2 1.381985236820347e+00 1.381985236778602e+00 4.17455e-11 7.31055e-10 3 3.174377690178753e+00 3.174377690154922e+00 2.38312e-11 3.11662e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 8.695763229054745e-02 8.695763231815874e-02 2.76113e-11 4.08158e-10 2 -1.158434350955987e+00 -1.158434350974779e+00 1.87923e-11 8.66687e-11 3 2.523692799253786e+00 2.523692799261689e+00 7.90346e-12 4.88830e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -2.298469929307941e+00 -2.298469929265335e+00 4.26059e-11 3.37344e-10 2 2.428664856534632e+00 2.428664856622831e+00 8.81992e-11 4.56589e-10 3 -4.381671170889667e+00 -4.381671170872943e+00 1.67235e-11 5.69107e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 1.883457373491328e+01 1.883457373489799e+01 1.52944e-11 1.19072e-09 2 -1.525408257513343e+01 -1.525408257502582e+01 1.07610e-10 9.33618e-11 3 7.929475039007206e+00 7.929475038912913e+00 9.42926e-11 1.75606e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -2.375496242090742e-01 -2.375496241983154e-01 1.07588e-11 1.23514e-10 2 6.377370601707313e+00 6.377370601704913e+00 2.40075e-12 3.05590e-10 3 -1.175648228851782e+01 -1.175648228851610e+01 1.72129e-12 6.70967e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 6.531817757305635e+00 6.531817757277016e+00 2.86198e-11 4.07650e-10 2 1.698274756112189e+00 1.698274756101272e+00 1.09170e-11 2.21385e-10 3 -8.209383799624772e-01 -8.209383799697446e-01 7.26741e-12 1.12467e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -1.470922153679193e+01 -1.470922153685316e+01 6.12346e-11 7.39671e-09 * 2 1.391424856024704e+01 1.391424856023532e+01 1.17133e-11 3.27978e-10 3 -3.036471508748876e+00 -3.036471508593077e+00 1.55799e-10 3.89605e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 -2.610248011286557e+00 -2.610248011298898e+00 1.23408e-11 8.11624e-10 2 -2.932329063633074e-01 -2.932329063822358e-01 1.89284e-11 5.66321e-11 3 -3.842213900771223e+00 -3.842213900789945e+00 1.87215e-11 2.77721e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 -8.339709572469506e+00 -8.339709572482343e+00 1.28377e-11 1.35422e-10 2 5.589727166652983e+00 5.589727166676075e+00 2.30926e-11 5.14876e-10 3 6.685300752788202e+00 6.685300752732017e+00 5.61853e-11 4.37187e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 4.958962218113780e+00 4.958962218103239e+00 1.05409e-11 1.61060e-10 2 -1.740152056500459e+01 -1.740152056516413e+01 1.59545e-10 9.75760e-10 3 5.830766905113638e+00 5.830766905011157e+00 1.02481e-10 4.47145e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 -3.964733004974720e+00 -3.964733005058295e+00 8.35745e-11 4.76058e-10 2 -3.950792432316667e+00 -3.950792432261617e+00 5.50493e-11 3.50713e-10 3 -1.311793393161171e+01 -1.311793393161065e+01 1.06937e-12 3.16170e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 -3.530870222599014e-01 -3.530870223064897e-01 4.65883e-11 1.13964e-10 2 4.210891930598524e-01 4.210891930710741e-01 1.12216e-11 2.14337e-10 3 6.415328083652597e-01 6.415328083842576e-01 1.89979e-11 2.54668e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 -1.080524256390299e+01 -1.080524256386171e+01 4.12772e-11 5.92948e-11 2 -4.031118544392419e+00 -4.031118544369337e+00 2.30820e-11 8.78339e-10 3 -1.238690560719812e+01 -1.238690560725874e+01 6.06182e-11 1.55126e-08 * ----------------------------------------------------------------------------------------------------- 19 C 1 3.087476437093871e+00 3.087476437066913e+00 2.69584e-11 8.09259e-11 2 3.223389258511998e+00 3.223389258526469e+00 1.44715e-11 1.62723e-09 3 -2.127842736641050e+00 -2.127842736655090e+00 1.40399e-11 2.59238e-09 * ----------------------------------------------------------------------------------------------------- 20 H 1 1.140275888189734e+00 1.140275888199118e+00 9.38472e-12 1.41682e-10 2 -8.205528419679954e-01 -8.205528419631294e-01 4.86600e-12 2.36871e-10 3 -6.250383736789806e-01 -6.250383737119102e-01 3.29295e-11 1.54042e-09 ----------------------------------------------------------------------------------------------------- 21 C 1 -5.969907489570351e-01 -5.969907489492132e-01 7.82185e-12 2.24181e-10 2 1.028352796757299e+01 1.028352796754284e+01 3.01501e-11 6.79650e-10 3 1.062141494826837e+01 1.062141494830485e+01 3.64828e-11 4.71715e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 -9.408730584702151e-01 -9.408730584718773e-01 1.66223e-12 3.92289e-10 2 -3.733906823214406e+00 -3.733906823191679e+00 2.27263e-11 3.52343e-10 3 2.857563228668665e-01 2.857563228098203e-01 5.70461e-11 5.75154e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 6.276755521465835e+00 6.276755521524657e+00 5.88214e-11 9.82775e-10 2 2.209859264875006e+00 2.209859264906622e+00 3.16160e-11 2.41921e-10 3 4.070000764947674e+00 4.070000764959916e+00 1.22418e-11 9.38297e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -3.734110217836395e+00 -3.734110217786433e+00 4.99623e-11 2.25362e-10 2 -1.243514199463560e+01 -1.243514199451037e+01 1.25228e-10 2.24263e-10 3 -1.155300531116159e+01 -1.155300531112268e+01 3.89058e-11 3.78877e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -1.278627367308818e+01 -1.278627367312002e+01 3.18376e-11 2.81059e-10 2 1.414233875779888e+01 1.414233875774809e+01 5.07931e-11 8.57323e-11 3 1.761641310187682e+01 1.761641310183003e+01 4.67857e-11 2.33939e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 7.954522590806518e+00 7.954522590669536e+00 1.36982e-10 4.05708e-10 2 -1.620984357636701e+01 -1.620984357635661e+01 1.03952e-11 7.75628e-11 3 -2.661439465726069e+00 -2.661439465725114e+00 9.55236e-13 4.80308e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.427180100737924e+00 -2.427180100742621e+00 4.69713e-12 1.15925e-10 2 -4.211298714751629e-01 -4.211298714910306e-01 1.58677e-11 5.29398e-11 3 2.655042275617673e+00 2.655042275662151e+00 4.44786e-11 3.49746e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 1.186575953336898e+00 1.186575953321589e+00 1.53093e-11 2.14024e-10 2 1.749590709082758e-01 1.749590709020967e-01 6.17911e-12 6.50589e-11 3 -7.506212920019771e-01 -7.506212919272834e-01 7.46937e-11 5.13174e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 2.768365613031451e+00 2.768365613037048e+00 5.59774e-12 3.72073e-10 2 -4.675440442096833e-01 -4.675440442714484e-01 6.17650e-11 4.96240e-10 3 -5.188551800958686e-01 -5.188551800372129e-01 5.86557e-11 5.37161e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 4.905672481379956e+00 4.905672481478234e+00 9.82778e-11 4.18956e-10 2 7.583707726909672e+00 7.583707726905680e+00 3.99236e-12 3.90623e-09 * 3 7.636743566756522e+00 7.636743566833738e+00 7.72165e-11 5.12289e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 1.372493638809080e+00 1.372493638839531e+00 3.04501e-11 1.90939e-10 2 7.690520126226238e-01 7.690520125989517e-01 2.36721e-11 3.08038e-10 3 2.883626146080976e-01 2.883626145571062e-01 5.09914e-11 2.35526e-08 * ----------------------------------------------------------------------------------------------------- 32 C 1 -2.275615532619326e+00 -2.275615532621685e+00 2.35856e-12 5.24278e-11 2 7.837746920640378e-01 7.837746921765194e-01 1.12482e-10 3.72490e-10 3 -2.159107298566621e+00 -2.159107298585846e+00 1.92255e-11 1.30996e-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 = 3, direction = 1: |F_model - F_numer| error = ----------------------- = 3.57232e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.48495e-09 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: A Comment: The letter grade A was assigned because the normalized error in the computation was 4.48495e-09 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.