!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 1.60134e-11 9.88603e-11 2 4.910588024380624e-02 4.910588019164578e-02 5.21605e-11 1.76074e-10 3 -6.299696569166670e+00 -6.299696569054113e+00 1.12557e-10 1.44804e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 -9.788425842388842e-01 -9.788425842744027e-01 3.55186e-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 1.608660515498573e+01 2.20936e-10 6.29498e-10 2 1.145732068650250e+01 1.145732068644251e+01 5.99805e-11 4.79893e-10 3 5.588217490383909e+00 5.588217490401078e+00 1.71694e-11 4.02708e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 8.582819388316596e+00 8.582819388317176e+00 5.80869e-13 1.01434e-10 2 1.760864828209546e+00 1.760864828180051e+00 2.94944e-11 4.51437e-11 3 1.899045964237017e+01 1.899045964226615e+01 1.04016e-10 7.77263e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 3.604889762245170e+00 3.604889762248040e+00 2.86970e-12 2.17579e-10 2 5.654513661416129e+00 5.654513661414739e+00 1.39000e-12 8.77067e-11 3 -2.898429718360028e+00 -2.898429718355361e+00 4.66738e-12 4.95443e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 -1.943267831083520e+01 -1.943267831078759e+01 4.76099e-11 4.08562e-10 2 2.004239406583252e+01 2.004239406589762e+01 6.51035e-11 1.53955e-09 3 3.555283475716168e+00 3.555283475756839e+00 4.06715e-11 2.35034e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 8.108700226742313e+00 8.108700226728796e+00 1.35163e-11 3.44066e-10 2 -3.626871171972235e+01 -3.626871171990498e+01 1.82624e-10 7.27439e-08 * 3 3.018403525453845e+00 3.018403525379254e+00 7.45910e-11 1.32747e-09 ----------------------------------------------------------------------------------------------------- 8 C 1 8.452231594433814e+00 8.452231594428467e+00 5.34683e-12 3.09665e-10 2 3.584626949252073e+00 3.584626949228526e+00 2.35474e-11 6.69136e-10 3 -2.538468455134741e+01 -2.538468455132285e+01 2.45635e-11 4.16311e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 7.203430111151912e+00 7.203430111195612e+00 4.37002e-11 4.53077e-10 2 -8.612105023146382e+00 -8.612105023156863e+00 1.04805e-11 1.82334e-10 3 4.505809544286157e-01 4.505809544144086e-01 1.42071e-11 1.00520e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -4.708187555976031e+00 -4.708187555877330e+00 9.87015e-11 5.02662e-10 2 -2.844906546082606e+01 -2.844906546072987e+01 9.61897e-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 1.464417035186272e+00 3.75033e-13 3.16148e-10 3 6.877057704552486e+00 6.877057704437419e+00 1.15067e-10 1.77428e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 3.723180491029229e+00 3.723180491133547e+00 1.04317e-10 6.14868e-11 2 -1.901625942240243e+00 -1.901625942248590e+00 8.34754e-12 1.12251e-10 3 -4.392444204279443e+00 -4.392444204291168e+00 1.17248e-11 1.38624e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 -5.620279455470005e+01 -5.620279455466406e+01 3.59890e-11 3.58450e-09 * 2 -3.149980578583776e+01 -3.149980578592461e+01 8.68496e-11 5.03888e-10 3 -3.837836243808724e+01 -3.837836243808599e+01 1.24345e-12 1.75071e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 1.464812268099082e+01 1.464812268098389e+01 6.93312e-12 4.37735e-10 2 -6.975079069579060e+00 -6.975079069541999e+00 3.70610e-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 5.38485e-11 1.40273e-09 2 2.350924768313831e+01 2.350924768302743e+01 1.10880e-10 8.65182e-10 3 -1.318621057136234e+01 -1.318621057138288e+01 2.05436e-11 2.27050e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 3.291337381871900e+01 3.291337381872886e+01 9.85523e-12 3.39753e-10 2 3.803518440199191e+01 3.803518440199120e+01 7.10543e-13 2.07268e-09 3 3.187831336659867e+01 3.187831336667157e+01 7.28981e-11 5.53058e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.679051899625348e+01 -2.679051899625782e+01 4.34142e-12 6.75552e-10 2 -1.496688980289993e+01 -1.496688980291348e+01 1.35518e-11 4.59851e-10 3 -2.970420073369811e+00 -2.970420073587992e+00 2.18180e-10 7.12569e-09 * ----------------------------------------------------------------------------------------------------- 18 C 1 5.124918014805274e+00 5.124918014712740e+00 9.25340e-11 6.91582e-10 2 1.213246870522827e+01 1.213246870525787e+01 2.96012e-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 7.23150e-11 3.95404e-10 2 -2.694357807147783e+00 -2.694357807109674e+00 3.81095e-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 7.913867504719415e+00 2.44071e-11 6.79237e-10 3 -7.700682143690440e+00 -7.700682143793119e+00 1.02679e-10 1.54897e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 7.925759608542635e-01 7.925759609149422e-01 6.06787e-11 6.58595e-10 2 1.204034727484754e+01 1.204034727483367e+01 1.38733e-11 1.53307e-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 7.02095e-10 3 2.139752639413267e+01 2.139752639420207e+01 6.94023e-11 5.15460e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.356296985406469e+01 -1.356296985405251e+01 1.21805e-11 4.30679e-09 * 2 1.206948579506664e+01 1.206948579508821e+01 2.15685e-11 2.45704e-10 3 2.750477567422523e+00 2.750477567371592e+00 5.09313e-11 8.56768e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 6.060988748929169e+00 6.060988748979516e+00 5.03464e-11 3.25495e-10 2 -3.480512511066498e+00 -3.480512510863125e+00 2.03373e-10 3.17872e-10 3 6.400776992547904e-01 6.400776991591248e-01 9.56656e-11 7.01872e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 -1.910282351136021e+01 -1.910282351121543e+01 1.44777e-10 4.58659e-10 2 1.117102879625600e+01 1.117102879629732e+01 4.13198e-11 1.23818e-08 * 3 7.852812463326046e+00 7.852812463214192e+00 1.11854e-10 2.70473e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 -1.843620932718832e+00 -1.843620932735293e+00 1.64606e-11 1.04338e-10 2 9.081390982252373e+00 9.081390982253232e+00 8.59757e-13 2.10592e-10 3 -7.096256075181856e+00 -7.096256075214248e+00 3.23919e-11 5.66923e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 1.328637707150142e+01 1.328637707153020e+01 2.87770e-11 1.69299e-09 2 -1.293188793231584e+01 -1.293188793225136e+01 6.44800e-11 4.66150e-10 3 1.789903669889540e+01 1.789903669898836e+01 9.29603e-11 5.11135e-09 * ----------------------------------------------------------------------------------------------------- 28 C 1 -7.681693669232632e+00 -7.681693669285710e+00 5.30775e-11 9.80987e-10 2 -8.955777203746193e+00 -8.955777203783924e+00 3.77316e-11 7.22089e-12 3 -2.359260286992262e+01 -2.359260287000799e+01 8.53682e-11 7.36247e-09 * ----------------------------------------------------------------------------------------------------- 29 C 1 -1.606579195823906e+01 -1.606579195823155e+01 7.51754e-12 3.76787e-10 2 -1.887829500294627e+00 -1.887829500285741e+00 8.88645e-12 7.60866e-10 3 1.438061098213692e+01 1.438061098222195e+01 8.50289e-11 1.66413e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.357614570106171e+01 -1.357614570103443e+01 2.72760e-11 4.66081e-11 2 -7.227500038029547e+00 -7.227500038102857e+00 7.33102e-11 2.95807e-10 3 -3.853601028796592e+00 -3.853601028783444e+00 1.31481e-11 2.15257e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 1.674440479151128e+01 1.674440479147753e+01 3.37437e-11 1.12842e-09 2 -3.950198391958289e+00 -3.950198392222364e+00 2.64075e-10 3.17941e-10 3 8.733948497675538e+00 8.733948497671918e+00 3.62022e-12 6.15449e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 6.645388066889622e+00 6.645388066906654e+00 1.70317e-11 2.84055e-09 2 -4.964250745673149e+00 -4.964250745627722e+00 4.54268e-11 9.27122e-09 * 3 -4.841831659194165e+00 -4.841831659209969e+00 1.58042e-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 9.373710604002869e-01 2.35555e-11 2.45750e-11 2 9.317016981228100e-01 9.317016981270507e-01 4.24072e-12 1.20582e-10 3 7.780643040090839e-01 7.780643040123604e-01 3.27649e-12 8.52060e-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 7.721335793422043e-01 1.13430e-11 4.30896e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 -4.380967084776386e-01 -4.380967084304907e-01 4.71479e-11 8.90181e-11 2 3.818189457904929e-01 3.818189458250779e-01 3.45850e-11 9.47974e-11 3 -3.105317405579054e-01 -3.105317405624999e-01 4.59455e-12 1.90973e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 1.888553230897516e-01 1.888553230902554e-01 5.03764e-13 7.17193e-10 2 -3.625356127336946e-02 -3.625356130169302e-02 2.83236e-11 9.89139e-11 3 -8.112779089431235e-01 -8.112779089424157e-01 7.07767e-13 1.23941e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 -4.182908615490967e-03 -4.182908596730834e-03 1.87601e-11 1.09941e-10 2 7.865475577039703e-01 7.865475577011523e-01 2.81808e-12 7.03915e-11 3 5.628327863825308e-01 5.628327863378076e-01 4.47231e-11 2.31126e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -6.701572947188448e-01 -6.701572947390821e-01 2.02374e-11 5.28039e-11 2 -3.727931630575030e-01 -3.727931630624980e-01 4.99506e-12 3.78827e-09 * 3 4.656069131819029e-01 4.656069131921199e-01 1.02170e-11 4.43121e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 -4.170990665238850e-02 -4.170990658827143e-02 6.41171e-11 3.42397e-10 2 2.352998242660954e-01 2.352998242684441e-01 2.34873e-12 7.35096e-11 3 -4.979081868948066e-01 -4.979081869233902e-01 2.85836e-11 7.17487e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 -2.785759342165952e-01 -2.785759342047837e-01 1.18116e-11 1.86189e-10 2 -4.873890347245375e-01 -4.873890346984884e-01 2.60492e-11 7.58439e-11 3 -1.432967279457394e-01 -1.432967278904081e-01 5.53313e-11 1.21065e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 1.202199741619562e+00 1.202199741605239e+00 1.43232e-11 1.08292e-10 2 -5.391427069416774e-01 -5.391427069381708e-01 3.50664e-12 1.50085e-10 3 8.587861903062793e-01 8.587861903187852e-01 1.25059e-11 1.99663e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 3.742119759167312e-01 3.742119759199644e-01 3.23319e-12 6.17554e-11 2 -9.155583037965027e-01 -9.155583037855538e-01 1.09489e-11 9.22594e-11 3 9.653853189119237e-01 9.653853189149679e-01 3.04423e-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 2.83613e-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 4.847881861048730e-01 4.84557e-13 2.05997e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 -4.566465668967126e-02 -4.566465668250798e-02 7.16328e-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 -9.466477856747733e-01 2.77959e-11 8.76548e-11 2 -4.998017285096225e-01 -4.998017285154438e-01 5.82134e-12 3.46299e-10 3 6.493340143751596e-01 6.493340143715340e-01 3.62554e-12 2.14637e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 -3.238308787257184e-01 -3.238308787307814e-01 5.06301e-12 2.90239e-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 -6.281186753939524e-01 5.96526e-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 6.048536446960762e-01 1.48059e-12 6.74248e-11 3 3.068304811271362e-01 3.068304812019821e-01 7.48459e-11 1.73884e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 1.664334798214164e-01 1.664334798438366e-01 2.24202e-11 9.75160e-11 2 -2.798314303779393e-01 -2.798314303697196e-01 8.21970e-12 6.06986e-10 3 3.153185705596654e-01 3.153185705537056e-01 5.95979e-12 4.27101e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -4.889436362588951e-01 -4.889436362251358e-01 3.37593e-11 3.25327e-10 2 1.700830065100324e-01 1.700830065070335e-01 2.99899e-12 1.35929e-09 3 2.278731075149395e-01 2.278731075271025e-01 1.21630e-11 2.36551e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 1.210587732657166e+00 1.210587732684552e+00 2.73856e-11 1.54209e-10 2 -9.856844749586685e-02 -9.856844748506863e-02 1.07982e-11 1.70170e-10 3 -1.082721659510950e+00 -1.082721659511792e+00 8.41771e-13 1.03208e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 5.138501752324092e-01 5.138501753739073e-01 1.41498e-10 4.51363e-10 2 7.155003776165884e-01 7.155003776402722e-01 2.36838e-11 1.03637e-09 3 4.254377043742372e-01 4.254377043683684e-01 5.86886e-12 3.88375e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -2.155560690665082e-01 -2.155560690736290e-01 7.12075e-12 2.75624e-11 2 1.527840174652952e-01 1.527840174511316e-01 1.41635e-11 1.22646e-10 3 3.667061511623085e-01 3.667061511005280e-01 6.17805e-11 5.64777e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -7.137595420903293e-01 -7.137595420387807e-01 5.15487e-11 3.98119e-10 2 -5.097370692652342e-02 -5.097370695009457e-02 2.35711e-11 4.60659e-10 3 -5.560270631812407e-01 -5.560270632682819e-01 8.70412e-11 3.94806e-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 6.114438611147681e-02 2.11811e-11 2.18420e-10 2 5.173532263759599e-01 5.173532263661367e-01 9.82325e-12 1.44224e-10 3 1.957716841689301e-01 1.957716841748457e-01 5.91563e-12 2.78163e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -5.623313856576198e-01 -5.623313856496815e-01 7.93821e-12 1.36605e-10 2 -6.991038483359285e-01 -6.991038483458989e-01 9.97036e-12 1.46925e-10 3 1.860942295109234e-01 1.860942295311018e-01 2.01784e-11 4.65720e-09 * ----------------------------------------------------------------------------------------------------- 27 H 1 -2.525116936803748e-01 -2.525116937004382e-01 2.00633e-11 7.83644e-11 2 1.927276776394005e-01 1.927276776318174e-01 7.58307e-12 4.61166e-09 * 3 -2.130715155772629e-01 -2.130715155774379e-01 1.74943e-13 4.24304e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 8.350512696311290e-01 8.350512696480650e-01 1.69360e-11 1.39461e-10 2 -6.457054661366141e-01 -6.457054661115627e-01 2.50514e-11 1.45586e-10 3 -1.044804899789438e+00 -1.044804899753993e+00 3.54448e-11 4.52853e-09 * ----------------------------------------------------------------------------------------------------- 29 H 1 2.451747441739476e-01 2.451747441059800e-01 6.79675e-11 8.46819e-11 2 2.531340363785340e-01 2.531340363669774e-01 1.15566e-11 1.15241e-10 3 1.150609510082644e+00 1.150609510093149e+00 1.05054e-11 3.63016e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -3.278555519120143e-01 -3.278555518985994e-01 1.34149e-11 1.16205e-10 2 -1.757432473666780e-01 -1.757432473827703e-01 1.60923e-11 7.19826e-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 2.447091364073481e-01 1.89959e-11 2.90140e-11 3 -6.669006553546397e-01 -6.669006553778050e-01 2.31652e-11 1.09624e-09 ----------------------------------------------------------------------------------------------------- 32 H 1 5.018001256114547e-01 5.018001255877079e-01 2.37468e-11 1.46307e-10 2 -1.394726698281667e+00 -1.394726698284557e+00 2.89058e-12 9.31477e-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 5.64562e-11 2 2.501980257582181e+00 2.501980257571919e+00 1.02625e-11 1.49744e-10 3 1.060097237329884e+00 1.060097237333172e+00 3.28826e-12 1.22174e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 -1.292918231469946e+01 -1.292918231469203e+01 7.42340e-12 5.18574e-10 2 7.827756098942995e+00 7.827756098942720e+00 2.75335e-13 2.61055e-09 * 3 -3.581148267079816e+00 -3.581148267094008e+00 1.41922e-11 2.70992e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 8.093194122745733e-03 8.093194093834214e-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 1.51560e-10 3 4.621758047383341e+00 4.621758047377720e+00 5.62039e-12 1.09201e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 -3.547196890057220e-01 -3.547196890130595e-01 7.33746e-12 4.74888e-10 2 6.284675863602929e-01 6.284675863711318e-01 1.08389e-11 4.21317e-11 3 -9.123402179712444e-01 -9.123402179573251e-01 1.39193e-11 4.58648e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 7.956893584231491e-01 7.956893584406937e-01 1.75445e-11 6.58914e-11 2 1.381985236820347e+00 1.381985236778602e+00 4.17453e-11 7.31055e-10 3 3.174377690178753e+00 3.174377690154923e+00 2.38307e-11 3.11661e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 8.695763229054745e-02 8.695763231815876e-02 2.76113e-11 4.08158e-10 2 -1.158434350955987e+00 -1.158434350974780e+00 1.87927e-11 8.66682e-11 3 2.523692799253786e+00 2.523692799261690e+00 7.90434e-12 4.88832e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -2.298469929307941e+00 -2.298469929265336e+00 4.26055e-11 3.37344e-10 2 2.428664856534632e+00 2.428664856622831e+00 8.81997e-11 4.56587e-10 3 -4.381671170889667e+00 -4.381671170872945e+00 1.67217e-11 5.69107e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 1.883457373491328e+01 1.883457373489799e+01 1.52909e-11 1.19072e-09 2 -1.525408257513343e+01 -1.525408257502582e+01 1.07617e-10 9.33582e-11 3 7.929475039007206e+00 7.929475038912894e+00 9.43112e-11 1.75625e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -2.375496242090742e-01 -2.375496241983154e-01 1.07588e-11 1.23514e-10 2 6.377370601707313e+00 6.377370601704914e+00 2.39897e-12 3.05590e-10 3 -1.175648228851782e+01 -1.175648228851610e+01 1.72129e-12 6.70978e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 6.531817757305635e+00 6.531817757277016e+00 2.86189e-11 4.07645e-10 2 1.698274756112189e+00 1.698274756101272e+00 1.09166e-11 2.21385e-10 3 -8.209383799624772e-01 -8.209383799697447e-01 7.26752e-12 1.12468e-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 3.27985e-10 3 -3.036471508748876e+00 -3.036471508593078e+00 1.55797e-10 3.89603e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 -2.610248011286557e+00 -2.610248011298898e+00 1.23408e-11 8.11624e-10 2 -2.932329063633074e-01 -2.932329063822359e-01 1.89285e-11 5.66323e-11 3 -3.842213900771223e+00 -3.842213900789945e+00 1.87215e-11 2.77721e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 -8.339709572469506e+00 -8.339709572482347e+00 1.28413e-11 1.35415e-10 2 5.589727166652983e+00 5.589727166676076e+00 2.30935e-11 5.14877e-10 3 6.685300752788202e+00 6.685300752732018e+00 5.61844e-11 4.37188e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 4.958962218113780e+00 4.958962218103241e+00 1.05391e-11 1.61060e-10 2 -1.740152056500459e+01 -1.740152056516413e+01 1.59545e-10 9.75767e-10 3 5.830766905113638e+00 5.830766905011159e+00 1.02479e-10 4.47145e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 -3.964733004974720e+00 -3.964733005058296e+00 8.35754e-11 4.76061e-10 2 -3.950792432316667e+00 -3.950792432261618e+00 5.50484e-11 3.50709e-10 3 -1.311793393161171e+01 -1.311793393161065e+01 1.06937e-12 3.16174e-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 4.12737e-11 5.93019e-11 2 -4.031118544392419e+00 -4.031118544369339e+00 2.30802e-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 2.69580e-11 8.09282e-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 1.41681e-10 2 -8.205528419679954e-01 -8.205528419631293e-01 4.86611e-12 2.36872e-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 1.028352796754285e+01 3.01466e-11 6.79650e-10 3 1.062141494826837e+01 1.062141494830485e+01 3.64828e-11 4.71719e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 -9.408730584702151e-01 -9.408730584718775e-01 1.66245e-12 3.92289e-10 2 -3.733906823214406e+00 -3.733906823191680e+00 2.27254e-11 3.52343e-10 3 2.857563228668665e-01 2.857563228098204e-01 5.70460e-11 5.75154e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 6.276755521465835e+00 6.276755521524657e+00 5.88214e-11 9.82773e-10 2 2.209859264875006e+00 2.209859264906623e+00 3.16169e-11 2.41922e-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 -1.243514199451038e+01 1.25224e-10 2.24263e-10 3 -1.155300531116159e+01 -1.155300531112268e+01 3.89058e-11 3.78881e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -1.278627367308818e+01 -1.278627367312003e+01 3.18412e-11 2.81055e-10 2 1.414233875779888e+01 1.414233875774809e+01 5.07931e-11 8.57359e-11 3 1.761641310187682e+01 1.761641310183003e+01 4.67857e-11 2.33939e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 7.954522590806518e+00 7.954522590669537e+00 1.36981e-10 4.05711e-10 2 -1.620984357636701e+01 -1.620984357635662e+01 1.03917e-11 7.75735e-11 3 -2.661439465726069e+00 -2.661439465725114e+00 9.54792e-13 4.80308e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.427180100737924e+00 -2.427180100742622e+00 4.69758e-12 1.15921e-10 2 -4.211298714751629e-01 -4.211298714910307e-01 1.58678e-11 5.29398e-11 3 2.655042275617673e+00 2.655042275662152e+00 4.44791e-11 3.49748e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 1.186575953336898e+00 1.186575953321589e+00 1.53091e-11 2.14024e-10 2 1.749590709082758e-01 1.749590709020968e-01 6.17906e-12 6.50588e-11 3 -7.506212920019771e-01 -7.506212919272837e-01 7.46935e-11 5.13176e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 2.768365613031451e+00 2.768365613037048e+00 5.59774e-12 3.72075e-10 2 -4.675440442096833e-01 -4.675440442714484e-01 6.17651e-11 4.96240e-10 3 -5.188551800958686e-01 -5.188551800372131e-01 5.86555e-11 5.37161e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 4.905672481379956e+00 4.905672481478234e+00 9.82778e-11 4.18952e-10 2 7.583707726909672e+00 7.583707726905680e+00 3.99236e-12 3.90623e-09 * 3 7.636743566756522e+00 7.636743566833739e+00 7.72173e-11 5.12288e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 1.372493638809080e+00 1.372493638839531e+00 3.04503e-11 1.90938e-10 2 7.690520126226238e-01 7.690520125989521e-01 2.36717e-11 3.08038e-10 3 2.883626146080976e-01 2.883626145571062e-01 5.09914e-11 2.35526e-08 * ----------------------------------------------------------------------------------------------------- 32 C 1 -2.275615532619326e+00 -2.275615532621686e+00 2.35989e-12 5.24274e-11 2 7.837746920640378e-01 7.837746921765195e-01 1.12482e-10 3.72491e-10 3 -2.159107298566621e+00 -2.159107298585847e+00 1.92260e-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.