!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mishin_Mehl_NiAl__MO_109933561507_004 Supported species : Al Ni random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.05152664185 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 5.344203440740564e-02 5.344203424195034e-02 1.65455e-10 4.00142e-10 2 -1.841151957609724e-01 -1.841151957260220e-01 3.49505e-11 4.16083e-10 3 -5.187490858726265e-01 -5.187490858941990e-01 2.15725e-11 1.73843e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.311416289221890e+00 -1.311416289179117e+00 4.27727e-11 1.57751e-10 2 2.437587281248421e+00 2.437587281246007e+00 2.41407e-12 2.71435e-10 3 1.254095243268197e-01 1.254095243496538e-01 2.28340e-11 9.32908e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 3.349247020685362e-01 3.349247022635001e-01 1.94964e-10 1.10767e-09 2 -5.708355018572995e-01 -5.708355019401908e-01 8.28914e-11 6.32966e-10 3 7.483768682017956e-01 7.483768682483666e-01 4.65710e-11 1.77285e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 2.049191648416240e-01 2.049191650847394e-01 2.43115e-10 2.86177e-10 2 5.327586939533467e-01 5.327586941464441e-01 1.93097e-10 5.41039e-10 3 6.735427529908794e-01 6.735427529290354e-01 6.18440e-11 1.26828e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 1.747391575935610e+00 1.747391576089359e+00 1.53749e-10 6.20005e-10 2 -1.206946116690341e+00 -1.206946116813587e+00 1.23246e-10 1.38390e-10 3 2.599214130824400e-01 2.599214130700246e-01 1.24154e-11 7.81382e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -6.274188327138238e-01 -6.274188327325518e-01 1.87280e-11 3.54850e-10 2 6.211281368154080e-01 6.211281366612280e-01 1.54180e-10 6.84662e-10 3 5.150760459751934e-01 5.150760459272754e-01 4.79180e-11 5.55909e-09 * ----------------------------------------------------------------------------------------------------- 7 Al 1 4.137743232537003e-01 4.137743232633211e-01 9.62080e-12 6.68015e-11 2 -3.374672879418015e+00 -3.374672879435023e+00 1.70082e-11 2.40480e-10 3 -3.791115903311938e+00 -3.791115903385145e+00 7.32072e-11 5.01172e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.082067886582775e+00 -2.082067886739475e+00 1.56700e-10 5.07925e-10 2 -1.006690834458817e+00 -1.006690834436269e+00 2.25477e-11 8.19823e-10 3 -7.400879949267606e-01 -7.400879950962453e-01 1.69485e-10 1.24563e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -4.771210260270035e-01 -4.771210259846719e-01 4.23315e-11 2.38051e-10 2 -1.488336336975163e+00 -1.488336336948362e+00 2.68003e-11 2.58991e-10 3 -1.957019264971726e+00 -1.957019265002347e+00 3.06213e-11 2.25869e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -9.080397694522587e-01 -9.080397693410313e-01 1.11227e-10 2.41504e-10 2 3.772461749830243e-01 3.772461749286130e-01 5.44114e-11 9.14530e-10 3 -1.238192647171847e+00 -1.238192647040095e+00 1.31752e-10 3.14914e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 4.206052861035862e+00 4.206052860992047e+00 4.38147e-11 3.65006e-10 2 -1.480863291351108e+00 -1.480863291473567e+00 1.22460e-10 7.34096e-10 3 -8.811498414997833e-01 -8.811498411704844e-01 3.29299e-10 9.41763e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.614740837002548e-01 -1.614740836532643e-01 4.69904e-11 4.55445e-10 2 2.400057041453756e+00 2.400057041356487e+00 9.72689e-11 7.45830e-10 3 6.080178490789342e-01 6.080178490581437e-01 2.07905e-11 1.99472e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -2.356793734103929e+00 -2.356793734014047e+00 8.98828e-11 5.31192e-10 2 -2.305322067798892e+00 -2.305322067820494e+00 2.16018e-11 7.97633e-11 3 -3.666801245813500e+00 -3.666801245800364e+00 1.31357e-11 8.37275e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -2.570950603150131e-02 -2.570950616287943e-02 1.31378e-10 2.97728e-10 2 2.022719418716379e-01 2.022719417508236e-01 1.20814e-10 2.44369e-10 3 3.550397305606443e-01 3.550397307908451e-01 2.30201e-10 7.38808e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 3.756131957148286e+00 3.756131956941965e+00 2.06321e-10 5.40186e-10 2 -6.376346574354891e-01 -6.376346576185844e-01 1.83095e-10 3.38340e-10 3 1.383109423124297e+00 1.383109422968146e+00 1.56151e-10 4.08925e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 6.949699060253813e-01 6.949699060516515e-01 2.62702e-11 2.70452e-10 2 2.074436885343572e+00 2.074436885354061e+00 1.04889e-11 3.82676e-10 3 1.890331863477885e+00 1.890331863304712e+00 1.73173e-10 5.76249e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.509035047725033e-02 4.509035052822126e-02 5.09709e-11 3.76675e-10 2 -7.837211342685094e-01 -7.837211344083476e-01 1.39838e-10 1.20525e-10 3 -1.469808248161468e+00 -1.469808248193478e+00 3.20091e-11 3.83497e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.282419106905500e-01 2.282419106603568e-01 3.01933e-11 1.12617e-10 2 1.377500938877436e+00 1.377500938877501e+00 6.52811e-14 1.52999e-09 3 8.332368481162391e-01 8.332368480728048e-01 4.34343e-11 3.61050e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.031346136844441e+00 1.031346136842538e+00 1.90337e-12 3.56708e-10 2 -1.108427066267096e-01 -1.108427067136489e-01 8.69393e-11 1.17666e-09 3 -4.342963965320537e-01 -4.342963964618167e-01 7.02370e-11 3.51594e-09 * ----------------------------------------------------------------------------------------------------- 20 Al 1 1.707728970851626e-01 1.707728972204848e-01 1.35322e-10 3.11960e-10 2 2.010623673131616e+00 2.010623673117292e+00 1.43241e-11 3.25739e-09 * 3 5.361704314874477e-01 5.361704314868042e-01 6.43485e-13 1.22679e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -3.190595981972602e+00 -3.190595981831505e+00 1.41097e-10 6.56652e-10 2 6.075616845684056e-02 6.075616838172027e-02 7.51203e-11 2.14377e-10 3 -8.171495217263016e-01 -8.171495216986371e-01 2.76645e-11 1.07344e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 6.498885499031111e-01 6.498885498312360e-01 7.18751e-11 5.72171e-10 2 4.125630233499901e+00 4.125630233622367e+00 1.22466e-10 8.11000e-10 3 2.972617656509533e+00 2.972617656537605e+00 2.80727e-11 1.26468e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 1.368514164921441e+00 1.368514164829108e+00 9.23333e-11 3.36743e-09 * 2 1.168429265104885e-02 1.168429261439288e-02 3.66560e-11 3.43498e-10 3 1.740213508893252e+00 1.740213508874200e+00 1.90514e-11 3.91182e-09 * ----------------------------------------------------------------------------------------------------- 24 Al 1 -5.884722357518033e-01 -5.884722358878097e-01 1.36006e-10 2.13562e-10 2 4.466592869432218e-01 4.466592868919376e-01 5.12842e-11 2.25833e-09 3 -8.466574983250618e-01 -8.466574983111091e-01 1.39526e-11 9.83668e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.185105635033410e+00 -2.185105635174694e+00 1.41284e-10 1.22876e-09 2 -1.320226838462242e+00 -1.320226838454646e+00 7.59592e-12 4.18360e-10 3 3.713915419776873e+00 3.713915419672146e+00 1.04726e-10 1.78159e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -8.269294374546469e-01 -8.269294377054258e-01 2.50779e-10 5.62453e-10 2 1.654164869579217e+00 1.654164869640997e+00 6.17808e-11 3.01424e-09 * 3 -2.033034426870016e+00 -2.033034426848088e+00 2.19278e-11 2.68046e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.986568317940144e+00 1.986568317686922e+00 2.53222e-10 5.79266e-10 2 -5.300369171746878e+00 -5.300369171712028e+00 3.48503e-11 5.11080e-10 3 6.180006551565347e-01 6.180006552112405e-01 5.47058e-11 3.37089e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -2.376053897069203e+00 -2.376053897250145e+00 1.80943e-10 1.47907e-09 2 2.204860806564096e+00 2.204860806429257e+00 1.34839e-10 5.35009e-09 * 3 -2.231379342893332e-01 -2.231379342422853e-01 4.70479e-11 9.79513e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.113538392904574e+00 -1.113538392657019e+00 2.47555e-10 4.62364e-10 2 -1.073522425357546e+00 -1.073522425380793e+00 2.32476e-11 1.14995e-09 3 6.019731643088195e-01 6.019731643202837e-01 1.14642e-11 2.96082e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -4.771116344225454e-01 -4.771116343242484e-01 9.82970e-11 4.18301e-10 2 4.948393159207821e-01 4.948393160036351e-01 8.28531e-11 5.33257e-09 * 3 1.917199832869735e-01 1.917199833423073e-01 5.53339e-11 4.08638e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 9.908655653960052e-01 9.908655654352593e-01 3.92540e-11 9.01224e-10 2 -1.134565426620018e+00 -1.134565426571520e+00 4.84983e-11 5.57302e-10 3 2.979628934330593e-01 2.979628934525111e-01 1.94518e-11 2.67502e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 8.249539244677098e-01 8.249539244527326e-01 1.49771e-11 4.73008e-10 2 9.464588435346742e-01 9.464588436132849e-01 7.86107e-11 4.62749e-10 3 5.525639776847941e-01 5.525639776432879e-01 4.15062e-11 8.38910e-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 = 14, direction = 1: |F_model - F_numer| error = --------------------------------- = 5.11010e-09 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 = Ni | a0 = 3.4524641037 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.407304288928021e+00 1.407304288863906e+00 6.41147e-11 5.22965e-10 2 1.035545812769842e+00 1.035545812536764e+00 2.33078e-10 1.47932e-09 3 1.400598491963058e+00 1.400598492002997e+00 3.99389e-11 6.78810e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -4.119659934235401e+00 -4.119659934452174e+00 2.16772e-10 6.17722e-09 * 2 2.571851976826636e+00 2.571851976976831e+00 1.50195e-10 3.44397e-10 3 -8.591653858351209e-01 -8.591653858594857e-01 2.43647e-11 5.85337e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.388405455980444e+00 1.388405455964410e+00 1.60338e-11 1.36690e-09 2 9.147631719445433e-01 9.147631720001698e-01 5.56265e-11 1.46367e-09 3 -9.962511689064825e-01 -9.962511688816509e-01 2.48316e-11 5.81475e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.548775965696487e+00 1.548775965527648e+00 1.68838e-10 3.94207e-10 2 1.094204415370863e+00 1.094204415545401e+00 1.74539e-10 6.58608e-10 3 -8.784552307725938e-01 -8.784552310482941e-01 2.75700e-10 1.96953e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 1.801819270026628e+00 1.801819270099927e+00 7.32985e-11 2.67608e-09 2 -6.426176830491970e+00 -6.426176830299319e+00 1.92651e-10 5.06085e-09 3 -3.745884563317644e+00 -3.745884563252344e+00 6.53002e-11 3.31944e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.860293894791036e+00 1.860293894976127e+00 1.85091e-10 1.00467e-09 2 -2.711012446650590e+00 -2.711012446628149e+00 2.24403e-11 5.44225e-10 3 1.965364941064667e-01 1.965364941064803e-01 1.36557e-14 6.41115e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.859753428862982e+00 -1.859753429001258e+00 1.38276e-10 1.26528e-09 2 1.698131943336182e+00 1.698131943357509e+00 2.13274e-11 1.37419e-09 3 2.227705424950992e-02 2.227705432910665e-02 7.95967e-11 6.61417e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 9.778046471103947e-01 9.778046475896537e-01 4.79259e-10 9.87128e-10 2 4.254740488722564e+00 4.254740489100894e+00 3.78330e-10 7.31135e-10 3 8.113718430164793e+00 8.113718429847211e+00 3.17582e-10 2.89566e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.746032929288364e+00 1.746032929695482e+00 4.07118e-10 2.01595e-09 2 -5.396343887406934e-02 -5.396343926026519e-02 3.86196e-10 4.92851e-10 3 1.978733420130231e+00 1.978733420327898e+00 1.97666e-10 1.46865e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 3.227753411897219e-02 3.227753402248221e-02 9.64900e-11 9.63359e-10 2 -1.491700372515238e+00 -1.491700372196240e+00 3.18997e-10 2.06046e-09 3 1.942018751682218e+00 1.942018751674382e+00 7.83551e-12 2.08519e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -8.280930814558801e-02 -8.280930798449687e-02 1.61091e-10 1.14557e-08 * 2 1.662351812489560e-01 1.662351808373743e-01 4.11582e-10 2.89253e-10 3 -5.439621445861803e-01 -5.439621446679244e-01 8.17441e-11 1.26610e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.417905592941127e+00 1.417905592999076e+00 5.79492e-11 3.64765e-10 2 -1.832615649565051e+00 -1.832615649930665e+00 3.65613e-10 4.17980e-10 3 -2.171463766707977e-01 -2.171463766652725e-01 5.52525e-12 5.20659e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -4.715647798521760e+00 -4.715647798536482e+00 1.47216e-11 5.54642e-10 2 3.061021899992931e+00 3.061021899933284e+00 5.96465e-11 2.27054e-09 3 -1.362662289015587e+00 -1.362662289254470e+00 2.38884e-10 3.75306e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 3.400542395396303e+00 3.400542395434341e+00 3.80380e-11 7.03882e-10 2 -8.749106264624080e-01 -8.749106266048703e-01 1.42462e-10 1.79160e-09 3 -2.696870767886125e+00 -2.696870768023823e+00 1.37698e-10 2.16390e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.082281515964989e+00 1.082281515863817e+00 1.01172e-10 5.63805e-10 2 2.192937639736753e+00 2.192937639952451e+00 2.15698e-10 4.65374e-10 3 -1.120016096161869e+00 -1.120016096274159e+00 1.12290e-10 1.47043e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -5.890788845909976e+00 -5.890788845666473e+00 2.43503e-10 1.95911e-09 2 -1.052525539183763e+00 -1.052525538946193e+00 2.37570e-10 1.99493e-09 3 4.387766507551105e+00 4.387766507628314e+00 7.72085e-11 2.77454e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.427586366402434e+00 -1.427586366724413e+00 3.21978e-10 8.05187e-09 * 2 -6.859697772089342e-01 -6.859697772277211e-01 1.87870e-11 1.85705e-09 3 2.156466089743871e+00 2.156466089995955e+00 2.52084e-10 1.42025e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 2.638110996121001e+00 2.638110995697181e+00 4.23820e-10 1.22083e-09 2 2.296532974017757e+00 2.296532974123129e+00 1.05373e-10 6.17624e-10 3 -2.335443344959518e+00 -2.335443344919159e+00 4.03597e-11 1.44534e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.192941368057714e+00 1.192941367995684e+00 6.20304e-11 2.30579e-09 2 -9.881993976616094e-01 -9.881993974085450e-01 2.53064e-10 5.20509e-09 3 -5.061831275840983e-01 -5.061831276259670e-01 4.18686e-11 1.64953e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -4.665907039641675e-01 -4.665907037211932e-01 2.42974e-10 8.72348e-10 2 8.235337601267432e-01 8.235337601869429e-01 6.01997e-11 7.27751e-10 3 4.508475561545618e-01 4.508475563186418e-01 1.64080e-10 1.05326e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -8.357671476817401e-01 -8.357671477726534e-01 9.09133e-11 2.95940e-09 2 1.001957618642785e+00 1.001957618766535e+00 1.23750e-10 7.20747e-10 3 -7.408814363078782e-01 -7.408814364960800e-01 1.88202e-10 7.22252e-09 * ----------------------------------------------------------------------------------------------------- 22 Ni 1 -5.543988972824164e-01 -5.543988973462755e-01 6.38590e-11 8.82846e-10 2 -2.554782463586385e+00 -2.554782463264757e+00 3.21628e-10 3.93502e-09 3 3.131238265688132e+00 3.131238265661043e+00 2.70890e-11 1.26481e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -9.755081845942623e-01 -9.755081845338062e-01 6.04561e-11 1.29591e-08 * 2 1.461357040873594e+00 1.461357041015951e+00 1.42357e-10 6.94316e-10 3 -1.172445561352935e+00 -1.172445561068399e+00 2.84537e-10 1.05367e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.472764883954916e+00 1.472764883645150e+00 3.09766e-10 1.69281e-09 2 -1.512447607539204e+00 -1.512447607571098e+00 3.18936e-11 7.78424e-10 3 -2.268640271033825e-01 -2.268640268566580e-01 2.46724e-10 1.46346e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 1.457982277668440e+00 1.457982277451526e+00 2.16914e-10 6.59216e-10 2 1.182719133704406e+00 1.182719133707008e+00 2.60192e-12 1.89637e-10 3 -7.099512624870975e-01 -7.099512628944834e-01 4.07386e-10 4.05260e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 3.758968389213229e-01 3.758968389219727e-01 6.49814e-13 6.42906e-10 2 -1.653997312434863e+00 -1.653997312320066e+00 1.14797e-10 7.49799e-10 3 -1.257870811985996e+00 -1.257870812072381e+00 8.63847e-11 1.00221e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -5.758527647116866e+00 -5.758527647138797e+00 2.19309e-11 2.00277e-09 2 -9.107849072449952e-01 -9.107849077479263e-01 5.02931e-10 1.10934e-09 3 1.276915840901992e+00 1.276915840978043e+00 7.60509e-11 9.33013e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 9.543545443698597e-01 9.543545444122626e-01 4.24030e-11 1.39572e-09 2 -1.282976224302853e+00 -1.282976224421977e+00 1.19124e-10 4.20231e-10 3 -7.650798173580254e-01 -7.650798172673658e-01 9.06596e-11 3.11588e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 2.817095820832122e+00 2.817095820768772e+00 6.33493e-11 4.20218e-10 2 1.246946366783407e-01 1.246946367651966e-01 8.68559e-11 8.05447e-10 3 -3.919884316639893e+00 -3.919884316844634e+00 2.04742e-10 7.58550e-09 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.061148246149314e+00 -1.061148246112252e+00 3.70621e-11 1.05689e-09 2 -7.837273689219622e-01 -7.837273688672701e-01 5.46920e-11 1.08742e-09 3 8.952343163894259e-01 8.952343162789688e-01 1.10457e-10 1.52397e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.809413537660688e+00 -1.809413537822567e+00 1.61879e-10 2.72579e-09 2 -2.844718168323889e-01 -2.844718164971056e-01 3.35283e-10 6.03212e-10 3 -1.829294064693307e+00 -1.829294064558956e+00 1.34351e-10 6.08257e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.985009826359456e+00 1.985009826211403e+00 1.48053e-10 1.15101e-09 2 1.220034085483387e+00 1.220034085681381e+00 1.97994e-10 4.73198e-09 3 -6.803942510083719e-02 -6.803942487917182e-02 2.21665e-10 1.25117e-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 = 9, direction = 2: |F_model - F_numer| error = --------------------------------- = 7.15662e-09 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 = Al Ni | a0 = 3.50791257595 | (Configuration in file "config-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -2.688915340522522e-01 -2.678592474558747e-01 1.03229e-03 6.58008e-09 2 -2.648592753802348e+00 -2.648063535612122e+00 5.29218e-04 5.31090e-10 3 -2.281768367234938e+00 -2.283951475056615e+00 2.18311e-03 1.08049e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 1.406969257601966e+00 1.421568680611656e+00 1.45994e-02 1.21442e-08 2 -1.918373417660943e-01 -2.082370193355723e-01 1.63997e-02 1.39105e-08 3 -8.811597013354858e+00 -8.772117384268254e+00 3.94796e-02 2.55109e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -9.731088990422558e-01 -1.040120465601323e+00 6.70116e-02 7.02936e-10 2 -4.020141058440950e-01 -5.010010665652734e-01 9.89870e-02 2.36591e-09 3 1.578598570677673e+00 1.648390428009245e+00 6.97919e-02 1.59320e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 6.749316579716159e-01 6.892671045752530e-01 1.43354e-02 7.40642e-09 2 1.617637672643880e-01 6.747607274351425e-02 9.42877e-02 5.87084e-10 3 3.728682570720730e+00 3.759251159466731e+00 3.05686e-02 7.29732e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 -8.374538518687283e+00 -8.376609402789802e+00 2.07088e-03 1.67202e-09 2 -1.407100297440784e+01 -1.402053800948794e+01 5.04650e-02 1.52576e-09 3 -1.559648739933321e+01 -1.553334428948078e+01 6.31431e-02 1.04975e-08 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.723583943421957e+00 1.687601961089199e+00 3.59820e-02 7.81546e-09 2 3.669108014932530e+00 3.609840795660670e+00 5.92672e-02 7.16198e-09 3 -3.828395759258815e+00 -3.738793041881233e+00 8.96027e-02 2.22770e-08 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.474411684178776e+01 1.468735375281205e+01 5.67631e-02 1.56941e-09 2 -8.045030759038337e+00 -7.995628283622389e+00 4.94025e-02 1.65501e-08 3 5.169107826996983e+00 5.185278350296127e+00 1.61705e-02 5.33008e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 9.230838611995466e-01 9.371206126583338e-01 1.40368e-02 1.21386e-09 2 1.438602264510249e+01 1.450365439735875e+01 1.17632e-01 1.25534e-08 3 1.729077758888663e+01 1.731852161655993e+01 2.77440e-02 2.52184e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -9.378193199944731e+00 -9.329594674331730e+00 4.85985e-02 3.52529e-10 2 6.020538888287712e+00 6.062108940398615e+00 4.15701e-02 1.55486e-09 3 -5.068898056151623e-01 -4.747841048952738e-01 3.21057e-02 1.73145e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 1.375529733866559e+00 1.374793227884529e+00 7.36506e-04 6.31934e-09 2 -4.965643278239149e-01 -5.094434500806967e-01 1.28791e-02 1.40165e-09 3 1.426190210779004e+00 1.442713958949999e+00 1.65237e-02 1.89441e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 4.819487933669077e+00 4.848926411281549e+00 2.94385e-02 1.22161e-08 2 -2.186024319594152e+00 -2.119609889067867e+00 6.64144e-02 7.17897e-09 3 -7.487443961286826e+00 -7.523636850714587e+00 3.61929e-02 9.40811e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 4.659722350277912e-01 5.616625047358360e-01 9.56903e-02 2.42200e-09 2 8.075948277900706e-01 8.299899698119201e-01 2.23951e-02 5.83021e-09 3 -8.031388266605017e-01 -7.913348168988374e-01 1.18040e-02 1.59477e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -3.562480559938934e+00 -3.595893743062382e+00 3.34132e-02 1.99942e-09 2 -3.455790596465625e+00 -3.429664074397555e+00 2.61265e-02 6.36872e-10 3 -9.900211848076299e-02 -2.810558554769635e-02 7.08965e-02 8.19996e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 3.225514440971028e+00 3.249830431424689e+00 2.43160e-02 7.20360e-09 2 3.429962490090494e+00 3.510706369338582e+00 8.07439e-02 2.73034e-10 3 -8.995573934008961e-01 -8.764426447773935e-01 2.31147e-02 1.45960e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -9.881784666387378e-01 -1.079638780373559e+00 9.14603e-02 3.58490e-09 2 -1.673964068246459e+00 -1.684786679855155e+00 1.08226e-02 1.76827e-10 3 1.435974217958082e+00 1.468288782909544e+00 3.23146e-02 7.54403e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -5.716735138069092e-01 -6.183962353898045e-01 4.67227e-02 1.06305e-08 2 -3.040909982749083e-01 -3.997060170222628e-01 9.56150e-02 1.24905e-09 3 1.195258141391085e+00 1.224876904469850e+00 2.96188e-02 1.93818e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.638274323069043e+00 1.778308050832067e+00 1.40034e-01 3.32008e-10 2 1.574374224288272e+00 1.562369941885424e+00 1.20043e-02 2.04816e-09 3 -5.298794585576644e-01 -6.338823085762326e-01 1.04003e-01 2.81212e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 6.258627976851997e+00 6.289352902761150e+00 3.07249e-02 2.88745e-09 2 -8.663114865613743e+00 -8.440798201982249e+00 2.22317e-01 1.65550e-08 3 7.534051853212007e-01 8.096870255443859e-01 5.62818e-02 3.03242e-08 * ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.707442026833025e-01 2.423196151999433e-01 7.15754e-02 1.92798e-09 2 1.794317222917270e+00 1.805344412529656e+00 1.10272e-02 2.20760e-09 3 -1.739215678167340e+00 -1.884431100697868e+00 1.45215e-01 2.70766e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 -7.821796326782618e-01 -7.676263925251413e-01 1.45532e-02 1.04489e-09 2 -8.159171189232366e-01 -7.394748834119953e-01 7.64422e-02 4.67486e-10 3 1.184698066041284e+00 1.200987320907421e+00 1.62893e-02 3.39642e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -4.312156974358324e+00 -4.418435187450369e+00 1.06278e-01 7.06771e-10 2 -3.005720059743344e+00 -3.120806787221837e+00 1.15087e-01 3.76732e-10 3 7.639930035987236e-01 8.416657377032600e-01 7.76727e-02 6.64665e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 6.652379946278947e+00 6.658264343766608e+00 5.88440e-03 1.32719e-08 2 8.652460650244363e+00 8.628141893220185e+00 2.43188e-02 1.99712e-09 3 1.258917749312767e+00 1.139527485425234e+00 1.19390e-01 3.71481e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -4.670451657170874e-01 -5.039114303155515e-01 3.68663e-02 1.50213e-09 2 -1.936211725714211e+00 -1.907255937240231e+00 2.89558e-02 2.13823e-09 3 2.420167145037902e+00 2.413304874036846e+00 6.86227e-03 1.13857e-08 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.586161204341971e+00 -1.593777958627460e+00 7.61675e-03 1.06769e-09 2 -2.051654613553020e+00 -2.077454478208197e+00 2.57999e-02 6.39041e-10 3 3.507812799344748e+00 3.503661287680192e+00 4.15151e-03 4.55874e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.065790055391001e+01 -1.061273862190388e+01 4.51619e-02 1.71880e-09 2 4.985940768189385e+00 4.816885006703460e+00 1.69056e-01 1.97337e-08 3 2.981444693604592e+00 3.071643928572066e+00 9.01992e-02 4.43568e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -4.571406995409426e-01 -4.031493520805112e-01 5.39913e-02 5.63791e-09 2 2.466490186725812e+00 2.489770436852394e+00 2.32803e-02 4.87103e-09 3 3.072387222443199e+00 2.980104560586705e+00 9.22827e-02 4.45778e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 -3.079061486629064e-02 -4.172582897625553e-02 1.09352e-02 8.48359e-10 2 -1.510104459002044e+00 -1.782206288028281e+00 2.72102e-01 6.35922e-10 3 2.133204425433101e+00 2.086030379419573e+00 4.71740e-02 7.59461e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -4.255048909476080e-01 -5.021275152747413e-01 7.66226e-02 4.34365e-10 2 -2.134897087552349e-01 -7.540049334387773e-02 1.38089e-01 7.67307e-09 3 -1.310529637669359e+00 -1.383333776671600e+00 7.28041e-02 1.45928e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 2.564015592180982e-01 2.842512452478549e-01 2.78497e-02 1.02890e-09 2 4.990827925721979e+00 5.057249125979328e+00 6.64212e-02 7.74022e-09 3 -3.628073982079608e+00 -3.628303803467464e+00 2.29821e-04 1.04526e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -1.704885470098270e+00 -1.769246866104114e+00 6.43614e-02 1.72910e-09 2 -3.992764092527553e-01 -3.363716614265752e-01 6.29047e-02 5.99440e-10 3 -7.749942608691893e-01 -8.335410810919593e-01 5.85468e-02 3.41992e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.818644822464306e+00 -1.871574630956816e+00 5.29298e-02 5.88310e-09 2 -1.182709338411827e+00 -1.254568107329600e+00 7.18588e-02 5.94903e-10 3 -3.408563549566602e-01 -3.541566730803790e-01 1.33003e-02 2.02718e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 2.023856807415477e+00 2.081805490858081e+00 5.79487e-02 1.27846e-09 2 3.137089326784198e-01 3.074774811291473e-01 6.23145e-03 1.05313e-08 3 -1.262789400621925e+00 -1.353774873496781e+00 9.09855e-02 4.08037e-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 = 13, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.11553e+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 = 1.11553e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 1.11553e+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.