!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 Supported species : Mg Zn 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 = Mg | a0 = 4.407207489013672 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -4.151825039193165e-01 -2.570613833893667e-01 1.58121e-01 1.13370e-07 2 -3.754570888234747e-01 -3.959227353274968e-01 2.04656e-02 1.13353e-09 3 -9.708883605215687e-01 -6.081655879304004e-01 3.62723e-01 4.39293e-08 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.490861466443395e+00 -3.700411556803676e-01 1.12082e+00 1.01405e-09 2 8.842832819418318e-01 1.054619092043759e+00 1.70336e-01 5.65091e-08 3 1.269867762932861e+00 6.598057734698289e-02 1.20389e+00 2.42850e-08 ----------------------------------------------------------------------------------------------------- 3 Mg 1 1.765200037781331e+00 8.625603136419236e-01 9.02640e-01 2.72655e-09 2 7.102228766241248e-01 -2.010328470388139e-01 9.11256e-01 6.64728e-08 3 -3.506810047952057e-01 4.905950916893089e-03 3.55587e-01 1.94663e-10 ----------------------------------------------------------------------------------------------------- 4 Mg 1 1.122238066327867e+00 -2.560302518618858e-02 1.14784e+00 8.08185e-10 2 4.708053480079363e-01 7.063542227208823e-01 2.35549e-01 1.88311e-09 3 4.032128313127362e-01 4.062732709120331e-01 3.06044e-03 7.46359e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 5.693192894431107e-01 3.601324769881462e-01 2.09187e-01 7.40365e-10 2 -9.916226556453356e-01 -1.196927933275285e+00 2.05305e-01 5.56777e-09 3 8.305987281467382e-01 4.708938969388862e-02 7.83509e-01 3.73023e-08 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -2.995440560164644e-02 -7.868680193201553e-03 2.20857e-02 3.86211e-08 2 9.727338070226772e-01 6.102858512965493e-01 3.62448e-01 4.63339e-09 3 2.248581544338768e-01 -1.660308988477206e-02 2.41461e-01 2.25035e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 1.139509235566122e-01 4.529769375499110e-01 3.39026e-01 1.45940e-09 2 -1.182222843077962e+00 -1.150596826721566e+00 3.16260e-02 2.23584e-08 3 -1.728915825248275e+00 -1.055404949350054e+00 6.73511e-01 1.29709e-07 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -9.074181172062458e-01 -8.489229366721928e-01 5.84952e-02 2.12047e-07 2 -7.768601284624941e-01 -1.245346379351063e-01 6.52325e-01 1.93942e-08 3 -7.971410002030884e-01 -3.088035361654522e-01 4.88337e-01 2.93500e-08 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -3.844796228315530e-01 -5.848178010370219e-01 2.00338e-01 4.14118e-09 2 -7.448152892312927e-01 -4.766448258915555e-01 2.68170e-01 3.87355e-08 3 -5.605128055805442e-01 -4.682296761438084e-01 9.22831e-02 4.22421e-08 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -9.039983637797282e-01 -3.530772280904634e-02 8.68691e-01 1.07354e-09 2 3.704346943124026e-01 5.256286715274313e-01 1.55194e-01 1.80204e-09 3 -9.044962603879111e-01 -9.074719771957139e-01 2.97572e-03 2.28560e-08 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.949604035490356e-01 2.576674841035703e-02 5.20727e-01 1.84028e-07 2 -5.372537993163894e-01 -4.516507471581836e-01 8.56031e-02 2.83377e-08 3 4.901037465451624e-01 6.842350420291677e-01 1.94131e-01 1.97116e-09 ----------------------------------------------------------------------------------------------------- 12 Mg 1 2.365418913496405e-01 -1.266659407238282e-01 3.63208e-01 1.18166e-06 * 2 6.851056829200687e-01 4.260457269636964e-01 2.59060e-01 1.44992e-08 3 4.654434854447901e-01 4.638706609012946e-01 1.57282e-03 1.53715e-07 ----------------------------------------------------------------------------------------------------- 13 Mg 1 2.203012441655414e-01 -1.811539552966627e-01 4.01455e-01 3.36788e-07 * 2 -9.001658839984136e-01 -8.595156102630227e-01 4.06503e-02 1.03121e-07 3 -7.189407952538774e-01 -7.769916901312472e-01 5.80509e-02 8.20839e-08 ----------------------------------------------------------------------------------------------------- 14 Mg 1 4.270382296196322e-01 5.425067675230569e-02 3.72788e-01 6.96119e-08 2 3.627403582884846e-01 4.352882972285569e-01 7.25479e-02 8.66727e-10 3 1.106212602714559e+00 -4.510089227680954e-02 1.15131e+00 2.71643e-09 ----------------------------------------------------------------------------------------------------- 15 Mg 1 8.962770373062947e-01 9.803390490773760e-01 8.40620e-02 3.05150e-08 2 -6.871763479900317e-01 -7.061065477897016e-01 1.89302e-02 2.63305e-09 3 -1.963270917126228e-02 1.782593492331092e-01 1.97892e-01 5.39571e-08 ----------------------------------------------------------------------------------------------------- 16 Mg 1 1.292012078398217e+00 6.589073972645831e-01 6.33105e-01 1.67327e-08 2 6.220627619451544e-01 6.510114515828535e-01 2.89487e-02 1.38733e-09 3 4.146998841212562e-02 3.323443591552339e-01 2.90874e-01 3.21846e-08 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -8.015041165685612e-02 -4.812302700464832e-01 4.01080e-01 6.67757e-08 2 4.430960337676808e-01 -1.051389977256623e-01 5.48235e-01 1.35592e-08 3 5.756169378007132e-01 4.771009766410932e-02 5.27907e-01 4.76572e-10 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -8.023490150836553e-01 -1.418604066440115e-01 6.60489e-01 1.42574e-07 2 4.928659660771492e-01 6.923477589527186e-01 1.99482e-01 2.06691e-08 3 -1.709989542505932e-05 -9.777996854179836e-02 9.77629e-02 3.84065e-07 * ----------------------------------------------------------------------------------------------------- 19 Mg 1 8.041648480963217e-01 4.196928225138755e-01 3.84472e-01 1.46464e-09 2 -8.570941470376310e-02 -5.854967356588219e-01 4.99787e-01 4.18495e-08 3 -3.380641113858011e-01 1.509689921179855e-01 4.89033e-01 5.04050e-08 ----------------------------------------------------------------------------------------------------- 20 Mg 1 7.755584593522836e-01 -9.557851450187761e-02 8.71137e-01 2.03638e-08 2 8.323582224417720e-01 7.316878302092323e-01 1.00670e-01 4.71253e-09 3 -5.898705351708289e-01 1.502980826932050e-01 7.40169e-01 3.11188e-08 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.230316480933078e+00 -6.570385563724681e-01 5.73278e-01 8.68869e-08 2 4.570675666938638e-01 -2.664327338877485e-01 7.23500e-01 1.35334e-08 3 4.168172008079335e-01 1.935249905622951e-01 2.23292e-01 6.31099e-08 ----------------------------------------------------------------------------------------------------- 22 Mg 1 -5.706531212685362e-01 4.305728680531608e-01 1.00123e+00 1.71602e-09 2 1.537866097999125e+00 1.187022577804404e+00 3.50844e-01 5.06866e-08 3 1.775615208013427e+00 8.342132135303723e-01 9.41402e-01 4.20629e-07 * ----------------------------------------------------------------------------------------------------- 23 Mg 1 -2.994912920340965e-01 1.198687755561146e-01 4.19360e-01 1.49155e-08 2 -2.253737062051306e-01 -4.432570069402767e-02 1.81048e-01 1.00295e-08 3 4.940361736277401e-01 1.962838150563719e-01 2.97752e-01 1.40433e-07 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -6.997750270144711e-02 -2.243449614001782e-01 1.54367e-01 4.41908e-08 2 -9.619049094556187e-02 4.551104446524651e-01 5.51301e-01 6.42848e-08 3 -1.158384257291183e+00 -6.471233655885699e-03 1.15191e+00 2.03706e-07 ----------------------------------------------------------------------------------------------------- 25 Mg 1 1.923849441936700e-01 -1.615021539356473e-01 3.53887e-01 9.90551e-08 2 -1.184937686802612e+00 -5.251398685232178e-01 6.59798e-01 6.27674e-08 3 8.512504890202672e-01 5.286777939349454e-02 7.98383e-01 2.55554e-08 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -1.526609146574504e+00 -8.460774605941294e-01 6.80532e-01 2.20851e-07 2 3.857794339363668e-01 4.467157749689272e-01 6.09363e-02 1.33699e-08 3 -3.645593022502048e-01 -6.064633441308946e-01 2.41904e-01 7.64439e-08 ----------------------------------------------------------------------------------------------------- 27 Mg 1 2.990919569603433e-01 6.850457677308527e-01 3.85954e-01 4.49982e-08 2 -2.047694836298564e+00 -1.933983935347985e+00 1.13711e-01 1.66331e-08 3 -1.969445188394734e-01 -1.360878378920690e-01 6.08567e-02 7.59822e-09 ----------------------------------------------------------------------------------------------------- 28 Mg 1 1.381619829811806e-01 -7.067772989958058e-01 8.44939e-01 6.38811e-08 2 7.395317054295084e-01 8.794149455195850e-01 1.39883e-01 9.48251e-08 3 -1.767172784510940e-01 1.075092169491849e-01 2.84226e-01 2.15879e-08 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -4.769092184266005e-02 -4.817669758597364e-01 4.34076e-01 1.87679e-08 2 -5.779263444196008e-01 -4.731263378356606e-01 1.04800e-01 1.40706e-07 3 4.853139900048723e-01 1.985032912064691e-01 2.86811e-01 8.43712e-08 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -1.611804175565718e-01 3.208774621811839e-01 4.82058e-01 1.29462e-07 2 1.650979200118313e-01 6.409100448032671e-01 4.75812e-01 2.98606e-07 3 -4.806794969970640e-02 3.151943971235605e-01 3.63262e-01 8.48890e-08 ----------------------------------------------------------------------------------------------------- 31 Mg 1 4.557903923802720e-01 6.980768935602965e-01 2.42287e-01 1.28993e-07 2 -3.052073076795108e-01 -4.419658159445570e-01 1.36759e-01 3.10456e-08 3 -5.099687256692055e-01 1.089257542958071e-01 6.18894e-01 3.90439e-09 ----------------------------------------------------------------------------------------------------- 32 Mg 1 1.072418110700069e-01 1.645511310542282e-01 5.73093e-02 9.04052e-08 2 5.865620661801585e-01 4.960979710229048e-01 9.04641e-02 2.03155e-09 3 3.385240596853665e-03 4.946144575946813e-01 4.91229e-01 1.07306e-06 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 1.78005e+02 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 = Zn | a0 = 4.0192365646362305 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 1.836404343773099e+00 3.726167694497420e-01 1.46379e+00 6.30112e-08 2 9.326187831552791e-01 -3.482561573514997e-03 9.36101e-01 1.59708e-08 3 8.443791218875786e-01 -1.187752984910278e-01 9.63154e-01 1.00565e-07 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -3.640527089439597e-01 1.328705906054730e-01 4.96923e-01 1.96313e-08 2 -8.533417928814478e-01 -3.122536742745112e-01 5.41088e-01 2.60944e-07 * 3 3.656062306037783e-01 3.340653030002844e-01 3.15409e-02 2.27616e-09 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -5.846089885360658e-01 -4.751460429644763e-03 5.79858e-01 2.78664e-07 * 2 3.667165765173079e-01 2.803137078281493e-01 8.64029e-02 1.75756e-08 3 -7.550326384665699e-01 -1.268150425145141e-01 6.28218e-01 2.71829e-06 * ----------------------------------------------------------------------------------------------------- 4 Zn 1 2.725803810619002e-01 1.671814448395731e-01 1.05399e-01 1.24542e-08 2 -7.393656284102458e-01 -1.498687753971447e-01 5.89497e-01 4.79792e-08 3 -5.853270582276684e-01 1.102427082707822e-01 6.95570e-01 7.04814e-08 ----------------------------------------------------------------------------------------------------- 5 Zn 1 -3.902856813737324e-01 3.234373427268504e-01 7.13723e-01 1.36150e-07 2 1.061825973518849e+00 1.027889736647517e+00 3.39362e-02 1.60792e-07 3 1.166023909048064e+00 1.148937705172663e+00 1.70862e-02 8.30195e-08 ----------------------------------------------------------------------------------------------------- 6 Zn 1 -1.398140418494960e+00 -1.398140494546025e+00 7.60511e-08 2.51991e-08 2 1.106444958836173e-01 1.106444958617883e-01 2.18290e-11 1.48399e-09 3 1.560064107819485e+00 1.560064107752147e+00 6.73381e-11 3.24900e-08 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -1.307886287536815e+00 -1.322319935868172e+00 1.44336e-02 4.50971e-09 2 1.489440559465128e+00 1.497225870777931e+00 7.78531e-03 2.12782e-09 3 -9.236985606714377e-01 -7.339485445490879e-01 1.89750e-01 5.55479e-08 ----------------------------------------------------------------------------------------------------- 8 Zn 1 8.255559576415208e-01 6.907174337510749e-01 1.34839e-01 1.96474e-09 2 -5.857109099233478e-01 -6.491351184597289e-01 6.34242e-02 2.75345e-08 3 -4.865852134406516e-01 -5.576727401449392e-01 7.10875e-02 3.00166e-09 ----------------------------------------------------------------------------------------------------- 9 Zn 1 4.765552446376720e-02 3.791718280095466e-02 9.73834e-03 4.80597e-07 * 2 3.468221981385985e-01 5.081409521848673e-01 1.61319e-01 1.01708e-05 * 3 -5.174551305603750e-03 7.224953395774562e-03 1.23995e-02 1.08837e-06 * ----------------------------------------------------------------------------------------------------- 10 Zn 1 -4.488309901664217e-01 -4.488310022916395e-01 1.21252e-08 6.05524e-08 2 -1.278834659239473e+00 -1.278834659196699e+00 4.27738e-11 2.16518e-09 3 1.361606281011103e+00 1.361606281708780e+00 6.97677e-10 3.19828e-09 ----------------------------------------------------------------------------------------------------- 11 Zn 1 4.318403895288915e-01 3.583146710617839e-01 7.35257e-02 4.00087e-09 2 6.825708356464312e-01 5.036501118157021e-01 1.78921e-01 5.58626e-08 3 2.996842589339853e-01 2.113857078780998e-01 8.82986e-02 5.98384e-09 ----------------------------------------------------------------------------------------------------- 12 Zn 1 8.892938153555111e-01 9.009025459183784e-01 1.16087e-02 2.07402e-09 2 -5.416893433743004e-01 -5.406095682680490e-01 1.07978e-03 2.09693e-08 3 -5.354673879598433e-01 -3.953226679607867e-01 1.40145e-01 1.73922e-08 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -1.348613204118377e+00 -1.348613204901983e+00 7.83606e-10 3.69739e-09 2 -1.681105961924438e+00 -1.681106021779762e+00 5.98553e-08 8.73508e-09 3 -6.644788206643573e-01 -6.644788933649024e-01 7.27005e-08 1.72654e-08 ----------------------------------------------------------------------------------------------------- 14 Zn 1 1.363719423418404e+00 1.363719402935770e+00 2.04826e-08 8.57371e-09 2 6.092352717037239e-01 6.092352718107426e-01 1.07019e-10 4.78860e-10 3 5.948160755283596e-01 5.948160756201536e-01 9.17940e-11 7.25007e-10 ----------------------------------------------------------------------------------------------------- 15 Zn 1 7.362341212078921e-01 7.362341268296723e-01 5.62178e-09 3.51908e-09 2 -8.160365573485299e-01 -8.160366779633893e-01 1.20615e-07 2.64388e-08 3 -5.430802295486703e-01 -5.430803928070393e-01 1.63258e-07 4.46009e-08 ----------------------------------------------------------------------------------------------------- 16 Zn 1 -5.919678982440286e-01 -5.919678987494725e-01 5.05444e-10 2.10142e-08 2 9.616756984411539e-01 9.616756645062656e-01 3.39349e-08 2.94403e-08 3 -2.520229121932649e-02 -2.520230262409075e-02 1.14048e-08 2.65797e-08 ----------------------------------------------------------------------------------------------------- 17 Zn 1 1.219695638007456e+00 1.220491080937439e+00 7.95443e-04 2.16486e-09 2 1.080130202328810e+00 1.091186872846895e+00 1.10567e-02 1.29863e-09 3 6.883271590172655e-01 5.331892419385514e-01 1.55138e-01 2.92974e-09 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -4.587719982461181e-01 -4.018379984005601e-01 5.69340e-02 7.86190e-09 2 -4.148415883881932e-01 -3.927844425527604e-01 2.20571e-02 1.43665e-07 3 2.748861324813803e-01 3.466959765584781e-01 7.18098e-02 1.03517e-07 ----------------------------------------------------------------------------------------------------- 19 Zn 1 -3.527623177939611e-01 -4.484239775485815e-01 9.56617e-02 2.53483e-09 2 6.750332828106870e-01 6.772502548352520e-01 2.21697e-03 3.02665e-07 * 3 -7.900413413726044e-01 -7.917929396191830e-01 1.75160e-03 8.39711e-08 ----------------------------------------------------------------------------------------------------- 20 Zn 1 1.086094011212513e+00 1.092807427163878e+00 6.71342e-03 1.20720e-06 * 2 7.929916121836666e-02 -3.290728987902384e-01 4.08372e-01 1.81287e-09 3 -9.012423872508540e-01 -8.853822778027718e-01 1.58601e-02 5.44943e-09 ----------------------------------------------------------------------------------------------------- 21 Zn 1 4.918835376680392e-01 7.250273179465840e-03 4.84633e-01 2.32949e-09 2 1.887288084331920e-01 1.938706759550868e-01 5.14187e-03 6.07053e-09 3 3.620944285623902e-01 -1.871230711597317e-01 5.49217e-01 2.23532e-09 ----------------------------------------------------------------------------------------------------- 22 Zn 1 -3.137385784046197e-01 -2.536844046067585e-01 6.00542e-02 3.09022e-08 2 -5.204781855351241e-01 -1.457911472603294e-01 3.74687e-01 3.65009e-08 3 6.014784871978820e-01 1.982966246504278e-01 4.03182e-01 1.74545e-08 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -1.134076667745302e+00 1.168434133853316e-02 1.14576e+00 5.27985e-09 2 1.094883096541878e+00 5.372119109854459e-03 1.08951e+00 6.34313e-09 3 -5.998097069853712e-01 8.362511454330862e-02 6.83435e-01 4.48812e-09 ----------------------------------------------------------------------------------------------------- 24 Zn 1 4.683876206106917e-01 -2.402754386838201e-01 7.08663e-01 2.84643e-09 2 -5.385547532042435e-01 2.018163264077702e-01 7.40371e-01 1.90474e-08 3 -4.617319213998340e-01 -4.325004011432629e-01 2.92315e-02 9.58718e-09 ----------------------------------------------------------------------------------------------------- 25 Zn 1 3.421921619540889e-01 2.988120236182596e-01 4.33801e-02 1.52959e-05 * 2 5.241062546134532e-01 1.543990943935430e-01 3.69707e-01 3.12762e-06 * 3 3.858186468710424e-01 -3.625474902881367e-03 3.89444e-01 2.70631e-06 * ----------------------------------------------------------------------------------------------------- 26 Zn 1 -3.895904105074307e-01 5.193465358502566e-02 4.41525e-01 1.40266e-07 2 -3.897080237539251e-01 -3.484810625873424e-01 4.12270e-02 3.50340e-08 3 5.422786785997509e-01 -7.550336965414800e-02 6.17782e-01 1.48739e-08 ----------------------------------------------------------------------------------------------------- 27 Zn 1 -6.988512672958015e-01 3.742713279615476e-02 7.36278e-01 5.55257e-08 2 6.559605582975014e-01 -1.485921779577953e-02 6.70820e-01 1.84853e-07 3 -6.077693954770905e-01 -5.369799970123341e-01 7.07894e-02 1.12671e-07 ----------------------------------------------------------------------------------------------------- 28 Zn 1 1.524186367968231e+00 1.288050152993254e-01 1.39538e+00 4.59775e-09 2 -1.489786891520169e+00 -1.643256679461118e-01 1.32546e+00 2.12434e-08 3 -7.921911750576052e-01 -3.225911425105323e-02 7.59932e-01 1.23552e-08 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -2.001897816853391e-01 -2.149273153723312e-01 1.47375e-02 3.09098e-09 2 -2.304238216739124e-02 -2.332917856915688e-02 2.86796e-04 3.24006e-07 * 3 9.691496257133099e-01 9.838827938392536e-01 1.47332e-02 1.52206e-08 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -3.054277735050711e-01 -3.054277615043476e-01 1.20007e-08 9.10482e-09 2 -3.790212328221748e-01 -3.790210980521916e-01 1.34770e-07 3.03332e-08 3 5.700540745211107e-01 5.700542394467718e-01 1.64926e-07 5.20849e-09 ----------------------------------------------------------------------------------------------------- 31 Zn 1 -9.407293983501319e-01 -9.392731026439154e-01 1.45630e-03 8.69182e-09 2 2.323094984927219e-01 2.458316666517954e-01 1.35222e-02 3.84197e-09 3 -1.238751672328791e+00 -1.239675084658645e+00 9.23412e-04 4.13888e-09 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -3.071989229238703e-01 -1.464800851209675e-02 2.92551e-01 7.79679e-09 2 -8.404833447136968e-01 -8.395115493774187e-01 9.71795e-04 8.50857e-09 3 -6.706828664202069e-01 -6.939516651361022e-01 2.32688e-02 4.96458e-08 ----------------------------------------------------------------------------------------------------- * 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 = ----------------------- = 2.68797e+02 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 = Mg Zn | a0 = 4.149229088508582 | (Configuration in file "config-MgZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 1.830359186019300e+00 6.741829154168098e-02 1.76294e+00 5.15294e-08 2 8.021715463238205e-01 -1.752856176204279e-03 8.03924e-01 2.74869e-09 3 9.101157864552754e-01 -3.354692995667437e-02 9.43663e-01 4.49738e-08 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -5.087120359951690e-01 -3.422023368257214e-01 1.66510e-01 8.31163e-09 2 -9.470343241568603e-01 8.497317262825488e-02 1.03201e+00 1.65989e-08 3 1.070485572530833e+00 7.692461885444276e-01 3.01239e-01 3.36044e-09 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -3.015139763474032e-01 6.957980779347795e-01 9.97312e-01 3.22674e-08 2 5.585816224349061e-01 2.636484295898011e-01 2.94933e-01 1.81197e-09 3 -1.049707789147630e+00 -2.450689066765673e-01 8.04639e-01 1.96756e-07 ----------------------------------------------------------------------------------------------------- 4 Mg 1 8.561235182005759e-01 -3.637399442170229e-03 8.59761e-01 4.11544e-08 2 6.320424221441042e-01 8.625355870521781e-01 2.30493e-01 4.67696e-08 3 -1.180526922220550e+00 -7.114148924660921e-01 4.69112e-01 9.95046e-09 ----------------------------------------------------------------------------------------------------- 5 Zn 1 -3.650341699352131e-01 5.278897650679343e-01 8.92924e-01 1.76923e-09 2 2.305464623761930e+00 5.831338457611290e-01 1.72233e+00 1.45897e-09 3 1.784052613312840e+00 5.724233785802130e-01 1.21163e+00 2.30670e-08 ----------------------------------------------------------------------------------------------------- 6 Zn 1 -8.239633918953168e-01 -4.272777434691704e-01 3.96686e-01 2.60171e-08 2 -1.132216065833808e+00 -7.362990081563728e-01 3.95917e-01 2.54620e-08 3 6.144667265719199e-01 7.852598978003338e-01 1.70793e-01 4.15507e-08 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -1.068183447536804e+00 -7.483814611980686e-01 3.19802e-01 9.20114e-09 2 1.159677978519537e+00 8.672982375116058e-01 2.92380e-01 5.66595e-10 3 1.916617821547300e-01 1.540233843026395e-01 3.76384e-02 2.84932e-07 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -1.775886006895514e-01 -5.204571094006263e-01 3.42869e-01 4.28713e-08 2 -1.949856802056412e+00 -1.602869679162716e+00 3.46987e-01 1.36595e-08 3 -7.100689756143478e-01 -4.380358807041749e-01 2.72033e-01 6.13866e-08 ----------------------------------------------------------------------------------------------------- 9 Zn 1 7.936253332172171e-01 5.523983133675281e-01 2.41227e-01 6.29151e-09 2 3.145340301249399e-01 1.660453384734123e-01 1.48489e-01 1.03690e-09 3 1.503784617465655e+00 1.316150390057261e+00 1.87634e-01 8.41261e-08 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -7.286155208012951e-01 -9.169703640998652e-01 1.88355e-01 8.20717e-08 2 -8.061583698808140e-01 -2.206852367270842e-01 5.85473e-01 3.42182e-09 3 8.729650328438884e-01 -1.432307411230515e-01 1.01620e+00 9.27089e-08 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -1.431744452737060e+00 -1.180079688081689e+00 2.51665e-01 6.17588e-08 2 6.409825086474027e-02 8.484049830892311e-02 2.07422e-02 1.71493e-07 3 -1.098764011186951e+00 -8.296988485586642e-01 2.69065e-01 1.78070e-08 ----------------------------------------------------------------------------------------------------- 12 Zn 1 2.462692664005625e-01 -1.106077293334221e-03 2.47375e-01 1.50108e-07 2 -1.337504081565003e-01 -2.869308732738204e-01 1.53180e-01 4.03844e-08 3 -7.462542370830261e-01 -7.530568871611597e-01 6.80265e-03 3.60464e-09 ----------------------------------------------------------------------------------------------------- 13 Mg 1 2.188920031102358e-01 1.884310986976157e-01 3.04609e-02 2.22266e-07 2 1.173929804886752e-01 4.548618548785287e-01 3.37469e-01 3.36464e-09 3 -3.498400668585941e-01 -3.009396822387436e-01 4.89004e-02 6.14578e-09 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -9.947341410036271e-01 -2.834887795041435e-01 7.11245e-01 6.25226e-09 2 -5.175593136587818e-01 -3.148535028268309e-01 2.02706e-01 7.70663e-09 3 -2.258043965344639e-01 3.281335443464209e-01 5.53938e-01 4.33658e-09 ----------------------------------------------------------------------------------------------------- 15 Mg 1 7.469014032433913e-01 7.357752520996940e-01 1.11262e-02 2.65495e-08 2 1.354878313142817e+00 1.197386483757421e+00 1.57492e-01 7.25807e-08 3 -3.664433874959727e-01 -6.163116779503908e-01 2.49868e-01 3.56842e-08 ----------------------------------------------------------------------------------------------------- 16 Mg 1 1.477111169615046e+00 1.304554842516604e+00 1.72556e-01 6.48569e-08 2 -2.797398023588525e-01 -2.545042553460165e-01 2.52355e-02 2.06458e-08 3 4.103122543728658e-01 4.110682278013599e-01 7.55973e-04 6.49703e-09 ----------------------------------------------------------------------------------------------------- 17 Mg 1 4.993943060967914e-01 -6.127745335538363e-01 1.11217e+00 2.70951e-09 2 -4.600702267255958e-02 -4.797891310635609e-01 4.33782e-01 1.11214e-07 3 3.680311582409739e-01 2.455319245206476e-01 1.22499e-01 1.05417e-07 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -7.574226195697762e-01 -1.326772470257299e-01 6.24745e-01 9.23196e-09 2 -1.198089125867098e+00 -7.646978304355283e-01 4.33391e-01 1.94645e-08 3 -5.472960914832076e-01 -2.641530348167245e-01 2.83143e-01 5.08447e-08 ----------------------------------------------------------------------------------------------------- 19 Zn 1 3.672687323511352e-01 5.759310550464924e-01 2.08662e-01 3.81229e-09 2 1.243452924084834e+00 1.252072752748981e+00 8.61983e-03 2.28104e-07 3 -5.415288293094999e-01 -1.664909256126658e-01 3.75038e-01 8.26323e-09 ----------------------------------------------------------------------------------------------------- 20 Zn 1 9.436382042465713e-01 9.041200962604364e-01 3.95181e-02 3.07204e-08 2 -1.792939041798787e-01 2.283771647406336e-01 4.07671e-01 6.35874e-09 3 -8.024341266231382e-01 -6.252901877200602e-01 1.77144e-01 1.37376e-08 ----------------------------------------------------------------------------------------------------- 21 Zn 1 2.369837649056034e-01 -4.901230296004539e-01 7.27107e-01 1.78434e-06 * 2 -5.657944242363705e-02 -2.538222777938319e-01 1.97243e-01 6.15648e-06 * 3 2.510411329411952e-01 -4.315521933096711e-01 6.82593e-01 1.47214e-06 * ----------------------------------------------------------------------------------------------------- 22 Mg 1 -6.786812062497994e-01 1.719725136830559e-01 8.50654e-01 1.39361e-06 * 2 2.523722075954477e-01 2.566133469221566e-01 4.24114e-03 5.99323e-07 * 3 4.253581592260247e-01 1.790403040432120e-01 2.46318e-01 2.91293e-07 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -1.012530956088226e+00 -1.445616137384738e-01 8.67969e-01 1.50362e-09 2 -4.931440224905048e-01 -4.682821931438000e-01 2.48618e-02 2.56858e-10 3 -6.748348621108761e-01 4.040052524941624e-02 7.15235e-01 1.31973e-09 ----------------------------------------------------------------------------------------------------- 24 Zn 1 5.757388094426442e-01 -1.671005141095045e-01 7.42839e-01 2.09198e-08 2 -2.713787584663052e-01 -2.428924175257594e-01 2.84863e-02 1.85556e-07 3 -7.823561495307390e-01 -5.099647574131685e-01 2.72391e-01 3.19373e-08 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -1.883573998239167e-01 -1.691862520169650e-01 1.91711e-02 3.51227e-09 2 -1.708240352357693e+00 -1.952237858818039e+00 2.43998e-01 7.33669e-08 3 -9.625351259193714e-01 -1.002362995352964e+00 3.98279e-02 4.45222e-07 * ----------------------------------------------------------------------------------------------------- 26 Mg 1 3.931212582718624e-02 2.743543925987634e-01 2.35042e-01 5.02155e-08 2 1.030829734721651e+00 1.017651203446474e+00 1.31785e-02 3.93903e-08 3 -4.659790858452345e-01 -6.745655358314169e-02 3.98523e-01 4.80544e-07 * ----------------------------------------------------------------------------------------------------- 27 Mg 1 7.121834621067601e-01 9.326390078224743e-01 2.20456e-01 4.90137e-09 2 4.527794860288723e-01 3.622638875529838e-01 9.05156e-02 1.04005e-08 3 1.224682909503170e+00 1.191806457246996e+00 3.28765e-02 2.06656e-08 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -8.498393673804012e-01 -7.391577392677916e-01 1.10682e-01 3.93422e-07 * 2 9.555341865480477e-01 9.706128124332778e-01 1.50786e-02 1.29499e-09 3 3.152940878539486e-01 7.203004136302709e-01 4.05006e-01 7.60030e-09 ----------------------------------------------------------------------------------------------------- 29 Mg 1 1.107221533878208e+00 5.626408303803923e-01 5.44581e-01 3.42443e-09 2 -1.021330522427166e+00 -7.935355273538023e-01 2.27795e-01 3.14431e-08 3 1.776094365870556e+00 1.440208409400274e+00 3.35886e-01 1.40203e-08 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -3.806317446857445e-01 1.552401318472901e-01 5.35872e-01 8.60516e-08 2 2.352339356434278e-01 8.988499037799067e-01 6.63616e-01 1.00498e-07 3 2.890650794876376e-02 -1.043605659247592e+00 1.07251e+00 7.75943e-08 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -7.017699550387348e-01 -2.409756041839101e-01 4.60794e-01 1.40878e-06 * 2 -2.471735351724685e-02 -7.579829952969743e-01 7.33266e-01 1.25037e-07 3 -3.466383321127236e-01 6.097370640112006e-01 9.56375e-01 1.35665e-06 * ----------------------------------------------------------------------------------------------------- 32 Zn 1 3.183001671168093e-01 -5.289976800513516e-01 8.47298e-01 9.10947e-06 * 2 -7.139486519236314e-01 -4.200299836757196e-01 2.93919e-01 1.39829e-07 3 -8.962403182163147e-01 -5.811497863914716e-01 3.15091e-01 7.69290e-07 * ----------------------------------------------------------------------------------------------------- * 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 = ----------------------- = 4.58637e+02 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.58637e+02 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 4.58637e+02 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.