!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_Hoyt_Garvin_PbCu__MO_119135752160_004 Supported species : Cu Pb 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 = Cu | a0 = 3.61503410339 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 5.073054851679206e-01 5.073054850253523e-01 1.42568e-10 1.26024e-08 2 9.010571978995177e-02 9.010571961575857e-02 1.74193e-10 3.77378e-10 3 -9.940822076616904e-02 -9.940822074026601e-02 2.59030e-11 1.07257e-08 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.441923447764998e-01 -4.441923455106518e-01 7.34152e-10 2.17907e-09 2 5.945747907365271e-01 5.945747904856411e-01 2.50886e-10 8.19967e-10 3 7.894730627693313e-01 7.894730628375656e-01 6.82343e-11 3.51278e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.290464740896153e-01 2.290464730658298e-01 1.02379e-09 9.11678e-10 2 6.178778758602471e-01 6.178778758323515e-01 2.78956e-11 8.64970e-10 3 4.592643810397904e-01 4.592643809174370e-01 1.22353e-10 2.96134e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.460742152749392e-01 6.460742152929121e-01 1.79728e-11 1.15128e-09 2 4.495015881009833e-01 4.495015881194003e-01 1.84170e-11 3.49066e-10 3 5.178506572728814e-01 5.178506573450595e-01 7.21782e-11 9.51939e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 2.783273415490392e-01 2.783273414770559e-01 7.19833e-11 3.71858e-11 2 3.406599279105123e-01 3.406599280195790e-01 1.09067e-10 2.23726e-09 3 1.109079173394156e-02 1.109079223719408e-02 5.03253e-10 9.27200e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -9.986871897267794e-01 -9.986871896876943e-01 3.90851e-11 3.23299e-10 2 3.755324566993155e-01 3.755324561013820e-01 5.97933e-10 5.98202e-09 3 9.266860695929525e-01 9.266860694344390e-01 1.58514e-10 2.31367e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.577413945172310e+00 1.577413945091087e+00 8.12230e-11 1.93036e-10 2 -2.615102772832035e+00 -2.615102772837155e+00 5.11946e-12 4.22637e-09 3 -3.216993557171246e+00 -3.216993557374119e+00 2.02873e-10 8.86914e-08 * ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.280434827593903e+00 -2.280434827522641e+00 7.12621e-11 5.77223e-09 2 -5.230364152324261e-01 -5.230364155539019e-01 3.21476e-10 4.34286e-09 3 -8.482829935126468e-01 -8.482829922171551e-01 1.29549e-09 1.45321e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 8.388580364737930e-02 8.388580428023634e-02 6.32857e-10 5.29398e-09 2 -2.130172633184352e+00 -2.130172632871594e+00 3.12758e-10 1.05363e-08 3 -1.788036151236478e+00 -1.788036151551130e+00 3.14653e-10 2.29540e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.122029059482626e+00 -1.122029058663457e+00 8.19169e-10 1.06866e-08 2 1.201817157007006e+00 1.201817156364020e+00 6.42986e-10 5.51531e-09 3 -1.596260156212649e+00 -1.596260156271254e+00 5.86053e-11 3.86281e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -7.092924930775714e-01 -7.092924931094061e-01 3.18348e-11 1.41739e-10 2 -1.894043059256324e+00 -1.894043059279791e+00 2.34670e-11 1.22508e-09 3 1.506778456042992e+00 1.506778456309283e+00 2.66290e-10 1.70926e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.856094053351758e-01 2.856094052450561e-01 9.01197e-11 3.25234e-09 2 1.726923991054498e+00 1.726923991042974e+00 1.15234e-11 2.10874e-09 3 1.915119918868168e+00 1.915119918924907e+00 5.67395e-11 5.15601e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -9.608347486874366e-01 -9.608347480897226e-01 5.97714e-10 3.07420e-09 2 -2.235992765282579e+00 -2.235992765497708e+00 2.15129e-10 4.41387e-09 3 -3.300247391474134e+00 -3.300247391248151e+00 2.25983e-10 9.22276e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.406984787896286e-01 1.406984790109967e-01 2.21368e-10 2.21933e-09 2 6.703610803686891e-01 6.703610803639157e-01 4.77340e-12 5.25208e-10 3 -6.334119759575292e-02 -6.334119753559614e-02 6.01568e-11 4.55152e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.998991423877062e+00 2.998991423878024e+00 9.61453e-13 3.41113e-09 2 -1.126069229376178e+00 -1.126069229237080e+00 1.39098e-10 2.85651e-09 3 9.609484252139286e-01 9.609484252033947e-01 1.05339e-11 8.31866e-08 * ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.080682026350356e+00 1.080682026682229e+00 3.31872e-10 2.74226e-09 2 2.291713505464151e+00 2.291713505892835e+00 4.28685e-10 2.54598e-09 3 1.461493529438306e+00 1.461493529370013e+00 6.82931e-11 6.07160e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.183215724913377e+00 -1.183215724681761e+00 2.31615e-10 1.05157e-08 2 -6.626420465331095e-01 -6.626420465305742e-01 2.53531e-12 1.47891e-09 3 -7.255702705928067e-01 -7.255702705939987e-01 1.19205e-12 6.64610e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.720399295917239e+00 1.720399295497668e+00 4.19571e-10 6.74095e-10 2 1.464240153941644e+00 1.464240154241665e+00 3.00021e-10 7.17198e-09 3 -1.546510790178919e-02 -1.546510799419122e-02 9.24020e-11 2.16851e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 8.305936394187008e-01 8.305936392188714e-01 1.99829e-10 7.38573e-10 2 4.483311734393864e-01 4.483311733558593e-01 8.35271e-11 2.43493e-08 * 3 1.643349389027778e-01 1.643349388353645e-01 6.74133e-11 4.29187e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.686149498914701e-01 6.686149497306703e-01 1.60800e-10 6.37353e-09 2 5.127220397949201e-01 5.127220398182784e-01 2.33582e-11 1.02148e-09 3 -5.306225791809559e-01 -5.306225790012811e-01 1.79675e-10 1.35074e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.456368792441721e+00 -2.456368792208349e+00 2.33372e-10 1.41295e-09 2 -3.794661664704636e-01 -3.794661667464060e-01 2.75942e-10 7.36296e-09 3 1.939593415519672e+00 1.939593414829975e+00 6.89697e-10 1.95871e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.121110815592060e+00 1.121110815650229e+00 5.81692e-11 3.49945e-10 2 2.620174288091827e+00 2.620174287870395e+00 2.21432e-10 1.08528e-07 * 3 2.116129691236817e+00 2.116129690535941e+00 7.00876e-10 1.68195e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.878930319638299e-01 -6.878930320498822e-01 8.60523e-11 6.01727e-10 2 6.689379501019175e-01 6.689379501948243e-01 9.29068e-11 1.57915e-10 3 -5.273321072195457e-01 -5.273321071583918e-01 6.11539e-11 3.27374e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 9.317512546898217e-02 9.317512572580586e-02 2.56824e-10 5.44665e-09 2 3.558912723427618e-01 3.558912729220884e-01 5.79327e-10 8.23982e-09 3 -9.602076901357529e-01 -9.602076898469988e-01 2.88754e-10 1.11973e-08 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -6.943820438362412e-01 -6.943820442466081e-01 4.10367e-10 2.76955e-09 2 -8.456417115494217e-01 -8.456417118763065e-01 3.26885e-10 1.06557e-09 3 -5.236364209247576e-01 -5.236364206756126e-01 2.49145e-10 7.78350e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.139458730230744e+00 -1.139458730159473e+00 7.12705e-11 2.04437e-09 2 1.220824219244075e+00 1.220824219100863e+00 1.43212e-10 4.50163e-10 3 -1.639248385479444e+00 -1.639248385626588e+00 1.47144e-10 7.05991e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.571320489955550e+00 1.571320489917656e+00 3.78932e-11 2.47436e-09 2 -3.593787242925929e+00 -3.593787242919837e+00 6.09290e-12 3.64757e-10 3 9.623161882703120e-01 9.623161883638317e-01 9.35197e-11 1.96951e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.335952728351386e+00 -1.335952728363230e+00 1.18439e-11 7.10195e-10 2 1.443659415151491e+00 1.443659415122706e+00 2.87852e-11 9.67322e-11 3 -1.381180794768359e-01 -1.381180793206714e-01 1.56165e-10 8.82489e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -5.765578483232271e-01 -5.765578483476660e-01 2.44389e-11 4.39586e-09 2 -1.415896277441422e+00 -1.415896277559911e+00 1.18488e-10 2.87599e-09 3 1.361700388254396e+00 1.361700388816292e+00 5.61896e-10 2.21130e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.303879678442511e-01 -1.303879680215338e-01 1.77283e-10 3.13402e-09 2 9.388064183305901e-01 9.388064183818350e-01 5.12449e-11 8.33071e-09 3 2.590691023005655e-01 2.590691020248995e-01 2.75666e-10 4.15195e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -6.304112698124694e-01 -6.304112699288461e-01 1.16377e-10 7.99827e-09 2 -9.375681423138468e-01 -9.375681422880808e-01 2.57659e-11 4.28747e-10 3 -1.783289950085162e-01 -1.783289947573363e-01 2.51180e-10 1.67567e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.516849885564635e+00 1.516849885416619e+00 1.48016e-10 2.65936e-10 2 3.267634389675920e-01 3.267634389507268e-01 1.68652e-11 3.88478e-10 3 7.992502874326487e-01 7.992502873357358e-01 9.69129e-11 4.64570e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 5, direction = 3: |F_model - F_numer| error = --------------------------------- = 4.53757e-08 max{(|F_model|+|F_numer|)/2, 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 = Pb | a0 = 4.91013050079 | (Configuration in file "config-Pb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pb 1 2.660950600404267e-01 2.660950600444876e-01 4.06086e-12 1.20619e-10 2 2.097432597073184e-01 2.097432597112097e-01 3.89130e-12 1.23683e-10 3 2.453024103149396e-01 2.453024103040629e-01 1.08767e-11 1.47619e-10 ----------------------------------------------------------------------------------------------------- 2 Pb 1 1.914961602082729e-01 1.914961602948214e-01 8.65485e-11 4.64156e-10 2 2.815564608736523e-01 2.815564610116912e-01 1.38039e-10 2.77776e-10 3 4.364043359431614e-01 4.364043359399780e-01 3.18345e-12 2.66060e-10 ----------------------------------------------------------------------------------------------------- 3 Pb 1 2.324814710702996e-01 2.324814710757571e-01 5.45747e-12 2.63698e-10 2 4.989183780641398e-01 4.989183780229105e-01 4.12293e-11 1.99465e-10 3 1.515269727519018e-01 1.515269727425704e-01 9.33140e-12 1.43945e-10 ----------------------------------------------------------------------------------------------------- 4 Pb 1 4.373042910379468e-01 4.373042910422271e-01 4.28030e-12 6.20670e-12 2 2.125362232144965e-01 2.125362232002623e-01 1.42342e-11 9.70590e-11 3 2.776686915932924e-01 2.776686916165558e-01 2.32634e-11 3.23372e-10 ----------------------------------------------------------------------------------------------------- 5 Pb 1 -2.699865944729999e-01 -2.699865944719007e-01 1.09918e-12 2.62472e-10 2 3.129730609861625e-01 3.129730609850731e-01 1.08941e-12 1.87668e-11 3 4.624596340057591e-01 4.624596340261475e-01 2.03884e-11 3.39807e-09 * ----------------------------------------------------------------------------------------------------- 6 Pb 1 -4.159702888510695e-01 -4.159702888658805e-01 1.48110e-11 7.50849e-11 2 1.869104265429100e-01 1.869104265730348e-01 3.01248e-11 2.44654e-10 3 3.532931666412151e-01 3.532931666499621e-01 8.74706e-12 1.82034e-10 ----------------------------------------------------------------------------------------------------- 7 Pb 1 -3.650321752677773e-01 -3.650321752669497e-01 8.27560e-13 2.87665e-11 2 3.438362156639050e-01 3.438362156722741e-01 8.36914e-12 6.03728e-10 3 1.553293419232233e-01 1.553293419206165e-01 2.60678e-12 2.48797e-10 ----------------------------------------------------------------------------------------------------- 8 Pb 1 -2.082231486497836e-01 -2.082231486949597e-01 4.51761e-11 1.59561e-10 2 4.553453868630833e-01 4.553453868627437e-01 3.39673e-13 3.03455e-10 3 -5.963506868015982e-01 -5.963506868075378e-01 5.93958e-12 1.51845e-10 ----------------------------------------------------------------------------------------------------- 9 Pb 1 4.310535726696458e-01 4.310535726628947e-01 6.75104e-12 1.18422e-10 2 -2.716257244543925e-01 -2.716257243835064e-01 7.08861e-11 7.91461e-10 3 4.044623164197086e-01 4.044623164867750e-01 6.70664e-11 5.13667e-10 ----------------------------------------------------------------------------------------------------- 10 Pb 1 3.238384564091417e-01 3.238384564489760e-01 3.98343e-11 7.64077e-10 2 -3.925188445641676e-01 -3.925188445759448e-01 1.17772e-11 2.39151e-11 3 2.810754730534349e-01 2.810754730990678e-01 4.56328e-11 3.40231e-10 ----------------------------------------------------------------------------------------------------- 11 Pb 1 2.479681470770715e-01 2.479681472722590e-01 1.95188e-10 3.84279e-10 2 -1.187649650434784e-01 -1.187649649615889e-01 8.18895e-11 3.41609e-09 * 3 1.558883396981074e-01 1.558883395950030e-01 1.03104e-10 1.03439e-09 ----------------------------------------------------------------------------------------------------- 12 Pb 1 3.274552332436729e-01 3.274552332249628e-01 1.87101e-11 2.05731e-10 2 -4.037890298473719e-01 -4.037890298702714e-01 2.28995e-11 3.41768e-11 3 3.015213176049813e-01 3.015213176036604e-01 1.32089e-12 2.30898e-10 ----------------------------------------------------------------------------------------------------- 13 Pb 1 -3.408577619593321e-01 -3.408577619372558e-01 2.20763e-11 3.62097e-10 2 -1.014422967637528e-01 -1.014422968410556e-01 7.73027e-11 5.23021e-10 3 1.336907372247999e-01 1.336907373663339e-01 1.41534e-10 8.13724e-10 ----------------------------------------------------------------------------------------------------- 14 Pb 1 -3.000934913823767e-01 -3.000934914045220e-01 2.21453e-11 1.90304e-10 2 -3.538313020485679e-01 -3.538313020085133e-01 4.00547e-11 3.67915e-10 3 2.768502729002457e-01 2.768502728756110e-01 2.46347e-11 1.45152e-10 ----------------------------------------------------------------------------------------------------- 15 Pb 1 -6.025658811541145e-02 -6.025658815331930e-02 3.79079e-11 3.96465e-10 2 -1.141877411894201e-01 -1.141877411898110e-01 3.90896e-13 3.07986e-10 3 2.890696205852991e-01 2.890696206284850e-01 4.31860e-11 8.88376e-10 ----------------------------------------------------------------------------------------------------- 16 Pb 1 -3.809909250848061e-01 -3.809909250641765e-01 2.06296e-11 1.11240e-08 * 2 -2.878909473729645e-01 -2.878909466248453e-01 7.48119e-10 7.64202e-10 3 1.994873927863923e-01 1.994873927780923e-01 8.30003e-12 1.30339e-10 ----------------------------------------------------------------------------------------------------- 17 Pb 1 4.267672415756907e-01 4.267672415648208e-01 1.08700e-11 1.52924e-11 2 4.337553192575917e-01 4.337553192589870e-01 1.39533e-12 3.38877e-10 3 -1.997096643295887e-01 -1.997096643144744e-01 1.51142e-11 2.14287e-10 ----------------------------------------------------------------------------------------------------- 18 Pb 1 2.116845943137978e-01 2.116845944233898e-01 1.09592e-10 7.03205e-10 2 6.972845831666674e-02 6.972845834335276e-02 2.66860e-11 9.92272e-09 * 3 -1.965730296188378e-01 -1.965730295663948e-01 5.24430e-11 7.95204e-10 ----------------------------------------------------------------------------------------------------- 19 Pb 1 -3.656572655148709e-01 -3.656572655342003e-01 1.93294e-11 5.07512e-09 * 2 -2.880878495354025e-03 -2.880878398591537e-03 9.67625e-11 2.44440e-10 3 -3.700245292823366e-01 -3.700245292666488e-01 1.56878e-11 1.80189e-10 ----------------------------------------------------------------------------------------------------- 20 Pb 1 4.322707192455412e-01 4.322707192457190e-01 1.77747e-13 8.81452e-11 2 1.796436190293118e-01 1.796436190496458e-01 2.03340e-11 4.87264e-10 3 -3.720230950251247e-01 -3.720230950131513e-01 1.19734e-11 1.75395e-11 ----------------------------------------------------------------------------------------------------- 21 Pb 1 -4.712801057105337e-01 -4.712801057588052e-01 4.82714e-11 8.84198e-10 2 -4.822779845251020e-01 -4.822779845475553e-01 2.24534e-11 5.01118e-10 3 3.057411304360722e-01 3.057411304362572e-01 1.85074e-13 3.85549e-08 * ----------------------------------------------------------------------------------------------------- 22 Pb 1 1.001062742347110e-01 1.001062742439509e-01 9.23993e-12 1.35483e-10 2 2.888084712610878e-01 2.888084713439658e-01 8.28780e-11 3.79993e-09 * 3 -2.354110316537176e-01 -2.354110316452460e-01 8.47164e-12 2.91151e-10 ----------------------------------------------------------------------------------------------------- 23 Pb 1 -2.877621038709265e-01 -2.877621038915275e-01 2.06010e-11 2.86658e-10 2 3.900517684234361e-01 3.900517683885188e-01 3.49173e-11 3.38430e-09 * 3 -3.622761012940771e-01 -3.622761011959598e-01 9.81173e-11 7.17855e-10 ----------------------------------------------------------------------------------------------------- 24 Pb 1 2.074687274817228e-01 2.074687272462552e-01 2.35468e-10 5.26445e-10 2 6.612083303157140e-01 6.612083303519977e-01 3.62836e-11 6.00016e-10 3 -3.373569594437817e-01 -3.373569594279989e-01 1.57828e-11 4.80991e-11 ----------------------------------------------------------------------------------------------------- 25 Pb 1 4.436127172135796e-01 4.436127172419974e-01 2.84178e-11 2.92990e-09 * 2 -1.787987517432910e-01 -1.787987517394689e-01 3.82214e-12 9.75554e-11 3 -9.327616303487136e-02 -9.327616305808012e-02 2.32088e-11 5.00709e-10 ----------------------------------------------------------------------------------------------------- 26 Pb 1 -6.356137012596839e-02 -6.356137013933050e-02 1.33621e-11 1.14015e-10 2 -5.080159426118743e-01 -5.080159427248537e-01 1.12979e-10 4.96060e-10 3 -6.421146638607906e-01 -6.421146639324109e-01 7.16203e-11 2.49303e-09 * ----------------------------------------------------------------------------------------------------- 27 Pb 1 -2.503208517564438e-01 -2.503208517238671e-01 3.25767e-11 3.50352e-10 2 -4.539614234783663e-01 -4.539614234752030e-01 3.16325e-12 4.52411e-10 3 -4.646409949336825e-01 -4.646409949373880e-01 3.70548e-12 1.22743e-09 ----------------------------------------------------------------------------------------------------- 28 Pb 1 1.294298595859162e-01 1.294298595777102e-01 8.20594e-12 8.37580e-11 2 -3.711562001803009e-01 -3.711562001967733e-01 1.64724e-11 9.62012e-11 3 -2.244286349311472e-01 -2.244286349391241e-01 7.97690e-12 1.26605e-10 ----------------------------------------------------------------------------------------------------- 29 Pb 1 -3.212666236519028e-01 -3.212666236244509e-01 2.74519e-11 1.08280e-10 2 2.301210849483970e-01 2.301210847460399e-01 2.02357e-10 9.28794e-10 3 1.530014148080578e-01 1.530014148871010e-01 7.90432e-11 2.26282e-09 * ----------------------------------------------------------------------------------------------------- 30 Pb 1 -4.801210321666521e-01 -4.801210321598098e-01 6.84230e-12 1.50800e-10 2 -3.975145749611424e-01 -3.975145749228929e-01 3.82495e-11 1.69406e-10 3 -1.590886544248056e-01 -1.590886544174653e-01 7.34027e-12 2.32972e-10 ----------------------------------------------------------------------------------------------------- 31 Pb 1 -3.915855646425108e-01 -3.915855646416536e-01 8.57203e-13 1.05261e-10 2 -2.060497898723248e-01 -2.060497898525679e-01 1.97568e-11 6.40099e-10 3 -2.484658839936069e-01 -2.484658840182372e-01 2.46303e-11 8.10214e-11 ----------------------------------------------------------------------------------------------------- 32 Pb 1 5.639333658159283e-01 5.639333658086128e-01 7.31559e-12 1.25191e-10 2 -1.104300663160016e-01 -1.104300663713213e-01 5.53197e-11 7.60650e-11 3 -8.103247606262511e-02 -8.103247596047147e-02 1.02154e-10 2.52059e-09 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 19, direction = 2: |F_model - F_numer| error = --------------------------------- = 3.35878e-08 max{(|F_model|+|F_numer|)/2, 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 = Cu Pb | a0 = 4.15668442344 | (Configuration in file "config-CuPb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 -2.943546081331651e-01 3.473705361937746e-01 6.41725e-01 7.47014e-09 2 -3.437989454967730e-01 4.477973635646781e-01 7.91596e-01 1.57811e-09 3 -4.292347857084585e-02 3.766253917160904e-01 4.19549e-01 3.31558e-09 ----------------------------------------------------------------------------------------------------- 2 Pb 1 -1.547221041417298e-01 -6.604349122439955e-02 8.86786e-02 1.15645e-08 2 -8.109290118033442e-02 -5.256745408826622e-02 2.85254e-02 2.19074e-09 3 -3.234554520018040e+00 -3.076072178187925e+00 1.58482e-01 4.64777e-10 ----------------------------------------------------------------------------------------------------- 3 Pb 1 -1.312160093308417e+00 -1.131957918441567e+00 1.80202e-01 4.92204e-09 2 -1.496476020395710e+00 -1.322043052933397e+00 1.74433e-01 6.66943e-10 3 1.752122098734717e+00 1.778714809272872e+00 2.65927e-02 3.58600e-09 ----------------------------------------------------------------------------------------------------- 4 Pb 1 -2.925375824346939e+00 -2.897982465646564e+00 2.73934e-02 1.95177e-09 2 -2.667421754494407e+00 -2.536068894548549e+00 1.31353e-01 7.33298e-09 3 -2.898207265339415e-01 -1.883046398884586e-01 1.01516e-01 1.94280e-09 ----------------------------------------------------------------------------------------------------- 5 Pb 1 1.359167711922239e+00 1.322352380697986e+00 3.68153e-02 3.95496e-09 2 -7.905031432987533e-01 -7.280629342081552e-01 6.24402e-02 1.78921e-09 3 -1.028075818035638e+00 -9.380078298590266e-01 9.00680e-02 2.12989e-08 * ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.556592865911855e+00 5.811274467637836e-01 9.75465e-01 1.03859e-09 2 -4.845676651114766e-01 3.024705552555548e-02 5.14815e-01 2.21194e-10 3 -1.177357977748995e+00 -2.464618271573863e-01 9.30896e-01 7.75047e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.204187936216626e+00 7.870231774758154e-01 4.17165e-01 4.26170e-09 2 -1.536322756116430e+00 -9.097581670173696e-01 6.26565e-01 1.07705e-08 3 -1.869555979595505e-01 7.618413180120676e-02 2.63140e-01 3.35445e-09 ----------------------------------------------------------------------------------------------------- 8 Pb 1 3.236439741051474e+00 2.026987221484484e+00 1.20945e+00 6.36748e-10 2 -5.616699347712947e+00 -4.055417782149547e+00 1.56128e+00 2.18541e-08 * 3 -1.646247635688049e+00 -1.122698576928986e+00 5.23549e-01 6.69990e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.349944181592854e+00 -7.854590528889408e-01 5.64485e-01 5.25419e-10 2 5.246462756615705e-01 2.420236110781594e-01 2.82623e-01 7.08526e-10 3 -7.505915323660826e-01 -5.452360780978056e-01 2.05355e-01 1.82951e-10 ----------------------------------------------------------------------------------------------------- 10 Pb 1 -1.259040139658657e+00 -1.088964473525438e+00 1.70076e-01 1.07846e-09 2 1.442094650324825e+00 1.442532778752918e+00 4.38128e-04 4.02330e-09 3 -1.447524719533846e+00 -1.434004114890314e+00 1.35206e-02 1.15385e-09 ----------------------------------------------------------------------------------------------------- 11 Pb 1 -4.245405441316045e+00 -1.606386752250974e+00 2.63902e+00 3.58237e-08 * 2 4.712779497902412e+00 3.222139895613324e+00 1.49064e+00 1.15635e-09 3 -2.147213100666869e+00 -6.267952993819684e-01 1.52042e+00 6.14380e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -4.494501743551899e-02 3.741389872389027e-01 4.19084e-01 5.23082e-09 2 -2.046975079652352e-01 -4.781536518607414e-01 2.73456e-01 2.24948e-09 3 -1.521806052292865e-01 1.431202850221142e-01 2.95301e-01 4.26936e-09 ----------------------------------------------------------------------------------------------------- 13 Pb 1 1.289523831825797e+00 1.202414148001470e+00 8.71097e-02 3.80884e-10 2 1.325299075885644e+00 1.317403078933649e+00 7.89600e-03 7.32210e-10 3 -2.795367556183374e+00 -2.591096759979159e+00 2.04271e-01 8.08262e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 4.961170553011545e-01 -7.497594339215132e-01 1.24588e+00 8.44803e-09 2 3.272755168939094e-01 -8.501347175967020e-01 1.17741e+00 2.15756e-09 3 -3.532682077000753e-01 8.482075844842295e-01 1.20148e+00 2.17039e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.008245375144964e+00 7.628853484309608e-01 2.45360e-01 2.47455e-09 2 9.921604214696901e-01 9.653684036475373e-01 2.67920e-02 4.55841e-10 3 -6.862583887003589e-01 -6.471077254026356e-01 3.91507e-02 2.99398e-09 ----------------------------------------------------------------------------------------------------- 16 Pb 1 1.058320492804708e+00 9.935526540625526e-01 6.47678e-02 5.26889e-09 2 1.819105839635149e+00 1.640458149021327e+00 1.78648e-01 3.27669e-10 3 -3.398570943201033e-01 -3.291216980231242e-01 1.07354e-02 2.02654e-07 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 -2.842913355038250e-01 7.356330956000831e-01 1.01992e+00 3.26033e-09 2 -3.354680920479680e-01 7.800016592876710e-01 1.11547e+00 1.58017e-09 3 3.014879877975454e-01 -3.724012027235138e-02 3.38728e-01 8.77741e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.572679003233233e+00 -1.749035358750921e+00 1.76356e-01 1.64236e-06 * 2 -1.489013312355846e+00 -1.674086576229691e+00 1.85073e-01 1.37460e-06 * 3 3.802622470221430e-01 4.602975112400468e-01 8.00353e-02 5.01043e-09 ----------------------------------------------------------------------------------------------------- 19 Pb 1 -2.190482751464411e+00 -2.034337077006883e+00 1.56146e-01 2.13835e-10 2 -1.033863821877279e+00 -1.002251277961029e+00 3.16125e-02 7.73136e-07 * 3 1.061611286234907e+00 1.025095547284457e+00 3.65157e-02 5.44674e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -4.481361667834112e-01 5.283858573994326e-01 9.76522e-01 1.49346e-07 * 2 -5.479540551378573e-01 -4.448987958726799e-02 5.03464e-01 4.84968e-10 3 2.830296331242262e-01 -8.299237419629927e-01 1.11295e+00 1.68169e-09 ----------------------------------------------------------------------------------------------------- 21 Pb 1 7.291346053133542e-01 6.753275574350350e-01 5.38070e-02 7.54476e-09 2 -1.200296248381564e+00 -1.020048901938621e+00 1.80247e-01 3.59272e-09 3 -5.172932417470844e-02 -6.215286602177816e-02 1.04235e-02 4.89151e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.543502984499915e+00 8.898140140210259e-01 6.53689e-01 9.95858e-09 2 -1.352055494308391e-03 2.417542804089565e-01 2.43106e-01 3.97085e-09 3 3.697381836510914e-01 5.979038443823634e-02 3.09948e-01 6.12345e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -5.650970987732199e-02 -4.099551581564856e-01 3.53445e-01 2.00943e-09 2 -1.040097199079215e+00 -3.401245621532898e-01 6.99973e-01 8.99497e-10 3 7.128277530473948e-01 1.502503380470520e-01 5.62577e-01 3.36177e-10 ----------------------------------------------------------------------------------------------------- 24 Pb 1 1.802228168464803e+00 1.763518366844651e+00 3.87098e-02 6.16805e-10 2 -2.960607996399685e+00 -2.754340217922628e+00 2.06268e-01 6.44966e-10 3 3.145254520169355e+00 2.810008386280868e+00 3.35246e-01 9.30790e-10 ----------------------------------------------------------------------------------------------------- 25 Pb 1 -1.056520157386122e+00 -1.028668967089841e+00 2.78512e-02 1.05928e-08 2 9.554696396054662e-01 9.486365170882434e-01 6.83312e-03 3.08831e-09 3 1.672194078656326e+00 1.681950455891451e+00 9.75638e-03 2.01045e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.290627721458256e+00 -1.072964645362710e+00 2.17663e-01 5.38783e-09 2 1.868746444284920e+00 1.435265912046180e+00 4.33481e-01 1.84739e-10 3 9.851868252958647e-01 7.965991450187493e-01 1.88588e-01 1.33585e-10 ----------------------------------------------------------------------------------------------------- 27 Pb 1 -2.479734077915269e+00 -2.332910069282919e+00 1.46824e-01 2.90362e-10 2 1.147683981097889e+00 1.134712207756499e+00 1.29718e-02 6.22647e-10 3 2.127138997909720e+00 1.848915669387368e+00 2.78223e-01 2.12526e-10 ----------------------------------------------------------------------------------------------------- 28 Pb 1 -5.159581103028986e-01 -4.898348141189575e-01 2.61233e-02 1.19023e-09 2 4.685489860485428e-01 4.263719517450953e-01 4.21770e-02 3.88626e-10 3 1.821684432277026e-01 1.390725556739146e-01 4.30959e-02 2.18296e-09 ----------------------------------------------------------------------------------------------------- 29 Pb 1 2.163003344912075e+00 1.880059601248356e+00 2.82944e-01 1.90056e-06 * 2 3.968590474783898e+00 2.674759727355675e+00 1.29383e+00 9.21658e-09 3 6.278864724606720e-02 -1.516492208737933e+00 1.57928e+00 4.52863e-07 * ----------------------------------------------------------------------------------------------------- 30 Cu 1 1.310625210193408e+00 2.899619784378129e-01 1.02066e+00 3.14577e-09 2 1.091030857104604e+00 1.144465140359640e-01 9.76584e-01 1.57948e-09 3 3.191798465410735e-01 -1.396807653935842e-01 4.58861e-01 8.61705e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 2.379034519716721e+00 2.313378361838240e+00 6.56562e-02 3.24455e-10 2 4.992882182596539e-01 2.540222248178881e-01 2.45266e-01 2.86220e-10 3 2.127374562500912e+00 1.846612775500302e+00 2.80762e-01 3.39248e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 3.447626005789803e-01 -2.967053236450444e-02 3.74433e-01 9.67434e-10 2 6.875129435876159e-01 4.496067727240075e-01 2.37906e-01 5.26751e-10 3 8.475611722707185e-01 2.889514647800674e-01 5.58610e-01 1.34284e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 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. 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.