!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 Supported species : Al Cu 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 = 4.032073020935059 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.356744893501577e-01 1.356744893480295e-01 2.12813e-12 7.67159e-08 * 2 -1.115223566795003e-01 -1.115223567218260e-01 4.23257e-11 3.25175e-10 3 -3.910164983937122e-01 -3.910164983898012e-01 3.91098e-12 1.16825e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.401625188324857e-01 -4.401625187854254e-01 4.70602e-11 2.47351e-10 2 9.114597765048265e-01 9.114597766405795e-01 1.35753e-10 1.02031e-09 3 6.051822558481507e-01 6.051822558744430e-01 2.62923e-11 1.71848e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 4.989970316516480e-01 4.989970314889124e-01 1.62736e-10 8.97460e-10 2 6.006927156916676e-01 6.006927154758910e-01 2.15777e-10 8.96657e-10 3 8.907457891478217e-01 8.907457890162703e-01 1.31551e-10 1.84164e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 8.005687820551995e-01 8.005687822062580e-01 1.51058e-10 6.72531e-10 2 5.184933124386762e-01 5.184933124389594e-01 2.83107e-13 1.98758e-09 3 9.267422084118350e-01 9.267422084394145e-01 2.75795e-11 4.34807e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.942403666962459e-01 3.942403666812221e-01 1.50238e-11 3.64686e-10 2 -4.147672489666228e-02 -4.147672490080079e-02 4.13852e-12 1.39086e-10 3 2.089929454982588e-01 2.089929456534131e-01 1.55154e-10 9.32916e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -6.609178860445516e-01 -6.609178860021131e-01 4.24385e-11 8.96183e-11 2 4.570903917024551e-01 4.570903916401323e-01 6.23228e-11 1.58086e-10 3 5.908067642130934e-01 5.908067642022868e-01 1.08066e-11 1.51388e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 6.512048426012479e-01 6.512048425911051e-01 1.01428e-11 5.50966e-11 2 -1.913495600882689e+00 -1.913495600845511e+00 3.71778e-11 4.49418e-11 3 -2.185669765477777e+00 -2.185669765413119e+00 6.46576e-11 3.89665e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.828039422117285e+00 -1.828039422177997e+00 6.07123e-11 3.28572e-10 2 -6.461643224554968e-01 -6.461643225949197e-01 1.39423e-10 5.01350e-10 3 -5.242531584386753e-01 -5.242531584517915e-01 1.31163e-11 5.95034e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.262325059796013e-02 -1.262325056769280e-02 3.02673e-11 5.40977e-10 2 -1.866569624180221e+00 -1.866569624201099e+00 2.08777e-11 6.93439e-08 * 3 -1.602229680020164e+00 -1.602229679991124e+00 2.90394e-11 8.13975e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -7.608718054234752e-01 -7.608718053741405e-01 4.93348e-11 7.51548e-10 2 9.714806246979630e-01 9.714806246829466e-01 1.50164e-11 1.07870e-10 3 -1.232552766065840e+00 -1.232552766100814e+00 3.49742e-11 7.03150e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -1.354528715296187e-01 -1.354528716654692e-01 1.35850e-10 1.00931e-09 2 -1.599624021859622e+00 -1.599624021967243e+00 1.07621e-10 2.22094e-09 3 1.208652333926741e+00 1.208652333946846e+00 2.01055e-11 2.28476e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.666841972890941e-01 2.666841973607122e-01 7.16181e-11 1.09673e-09 2 1.354611874444525e+00 1.354611874567033e+00 1.22508e-10 4.39707e-10 3 1.753547929550485e+00 1.753547929600251e+00 4.97662e-11 5.70083e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -8.434387627084379e-01 -8.434387627764361e-01 6.79983e-11 1.31236e-09 2 -1.842177476471937e+00 -1.842177476520679e+00 4.87417e-11 1.31188e-10 3 -2.313321528890134e+00 -2.313321528759421e+00 1.30713e-10 1.94685e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.646026062979006e-02 8.646026061659308e-02 1.31970e-11 1.28656e-10 2 6.347038444729669e-01 6.347038444887265e-01 1.57596e-11 5.24912e-11 3 -9.094624861007786e-02 -9.094624860002629e-02 1.00516e-11 6.58333e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.142610817881130e+00 2.142610817787236e+00 9.38933e-11 5.01504e-10 2 -9.558849337815991e-01 -9.558849337590817e-01 2.25174e-11 4.72217e-10 3 1.190770985612475e+00 1.190770985688878e+00 7.64033e-11 4.46252e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 8.604191107367517e-01 8.604191107102931e-01 2.64586e-11 5.72552e-10 2 1.680960829680706e+00 1.680960829730656e+00 4.99498e-11 1.15993e-10 3 1.173805060526439e+00 1.173805060666211e+00 1.39772e-10 3.97863e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -5.051074874690379e-01 -5.051074874376060e-01 3.14319e-11 4.17866e-10 2 2.311989269380377e-01 2.311989269606983e-01 2.26606e-11 9.26730e-10 3 -9.835664049713471e-01 -9.835664049651379e-01 6.20914e-12 5.70202e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 4.450945160766974e-01 4.450945160850578e-01 8.36048e-12 1.18014e-09 2 1.149955941824386e+00 1.149955941817567e+00 6.81921e-12 4.80607e-10 3 -1.504456972828956e+00 -1.504456972786986e+00 4.19704e-11 2.67718e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 9.505863080876747e-01 9.505863080895488e-01 1.87406e-12 9.54974e-10 2 -4.843883599595227e-01 -4.843883599477263e-01 1.17963e-11 1.21872e-10 3 7.280018733829586e-01 7.280018734007930e-01 1.78344e-11 2.69658e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 3.024554050056406e-01 3.024554050431438e-01 3.75032e-11 1.01753e-10 2 6.129384366920864e-01 6.129384366819202e-01 1.01662e-11 2.19512e-10 3 -2.490458243176061e-01 -2.490458243573140e-01 3.97078e-11 5.17680e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -2.099028386691302e+00 -2.099028386794061e+00 1.02759e-10 1.70425e-10 2 -2.536789767634976e-01 -2.536789768188272e-01 5.53296e-11 4.19221e-10 3 3.254723364217261e-01 3.254723364374676e-01 1.57416e-11 1.36678e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 7.136139970373341e-01 7.136139970766470e-01 3.93129e-11 1.45213e-09 2 2.927197247028539e+00 2.927197246800424e+00 2.28116e-10 8.48586e-09 * 3 1.465119376218646e+00 1.465119376764332e+00 5.45686e-10 3.09602e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 3.482802944882558e-02 3.482802946921101e-02 2.03854e-11 3.22867e-09 2 7.255784673494368e-02 7.255784675321794e-02 1.82743e-11 3.47052e-07 * 3 6.128617575977930e-01 6.128617575910547e-01 6.73839e-12 1.47758e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.684794101314771e-01 1.684794101724120e-01 4.09349e-11 6.91968e-11 2 3.859841408417942e-01 3.859841408130056e-01 2.87885e-11 2.75462e-10 3 -5.195134067213852e-01 -5.195134067026702e-01 1.87150e-11 1.23989e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.642723238584262e+00 -1.642723238532514e+00 5.17482e-11 1.76445e-10 2 -1.241365145239073e+00 -1.241365145233091e+00 5.98233e-12 2.84929e-10 3 -1.208487553869652e+00 -1.208487553997136e+00 1.27484e-10 1.57108e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -5.353121228341341e-01 -5.353121231191557e-01 2.85022e-10 4.30828e-09 * 2 1.395081916228160e+00 1.395081916689592e+00 4.61433e-10 2.64587e-08 * 3 -1.473790825568219e+00 -1.473790824982611e+00 5.85608e-10 5.21566e-09 * ----------------------------------------------------------------------------------------------------- 27 Al 1 1.874929779447443e+00 1.874929779374843e+00 7.25997e-11 4.36012e-10 2 -2.993975796250256e+00 -2.993975796408262e+00 1.58006e-10 1.54576e-08 * 3 1.477869021976420e+00 1.477869022417237e+00 4.40817e-10 6.84751e-09 * ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.002625171179058e+00 -1.002625171183261e+00 4.20286e-12 8.03360e-11 2 1.143436795736681e+00 1.143436795735157e+00 1.52389e-12 2.36374e-10 3 -9.457810392557649e-02 -9.457810387579531e-02 4.97812e-11 5.81191e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.010021621913127e+00 -1.010021621842585e+00 7.05420e-11 7.18119e-10 2 -1.049260726622693e+00 -1.049260726549649e+00 7.30440e-11 2.29619e-10 3 2.087715317814249e-01 2.087715318241809e-01 4.27559e-11 1.01396e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -2.365609219846717e-01 -2.365609220149695e-01 3.02978e-11 1.67644e-10 2 9.885895895481763e-01 9.885895895563407e-01 8.16436e-12 6.58054e-10 3 -6.147781758631603e-01 -6.147781759849943e-01 1.21834e-10 2.01421e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 5.453755854758494e-01 5.453755854996160e-01 2.37665e-11 1.40987e-09 2 -1.676602627448509e+00 -1.676602626864024e+00 5.84485e-10 7.29633e-09 * 3 9.233216376934260e-01 9.233216379459277e-01 2.52502e-10 3.27405e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 8.406625383072022e-01 8.406625382396685e-01 6.75336e-11 6.10480e-10 2 6.397524822846904e-01 6.397524822495875e-01 3.51029e-11 1.83007e-09 3 6.975431061545883e-01 6.975431061064801e-01 4.81082e-11 1.78043e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 2.39774e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cu | a0 = 3.614999771118164 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 9.450000223973511e-01 9.450000223928938e-01 4.45732e-12 1.20216e-10 2 1.022464085824560e+00 1.022464085842755e+00 1.81954e-11 1.57960e-10 3 7.500761911557964e-01 7.500761911567562e-01 9.59788e-13 4.02300e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.471992725064735e-01 -5.471992725145783e-01 8.10485e-12 1.47542e-10 2 -4.042710296308916e-01 -4.042710296336218e-01 2.73026e-12 1.05220e-10 3 2.663748491412401e-01 2.663748491838746e-01 4.26345e-11 6.96384e-09 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 -7.922553860640305e-01 -7.922553860841610e-01 2.01306e-11 4.07904e-10 2 -2.512812500038750e-01 -2.512812499991703e-01 4.70474e-12 8.33618e-11 3 5.820765298170550e-01 5.820765298145432e-01 2.51188e-12 2.85079e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -4.683849680757164e-01 -4.683849681107066e-01 3.49902e-11 7.48244e-10 2 -1.028602433292133e+00 -1.028602433222700e+00 6.94331e-11 2.26284e-10 3 -2.737991451317764e-01 -2.737991452325147e-01 1.00738e-10 3.94090e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -3.319976018886482e-01 -3.319976018621765e-01 2.64717e-11 1.17711e-10 2 4.588668171711016e-01 4.588668172351665e-01 6.40649e-11 5.46295e-10 3 6.416907566401821e-03 6.416907646958343e-03 8.05565e-11 1.48555e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 3.501639511924927e-01 3.501639511418015e-01 5.06912e-11 2.25158e-10 2 2.162236889009141e+00 2.162236889026485e+00 1.73443e-11 3.64675e-08 * 3 -1.755154635974096e+00 -1.755154635997394e+00 2.32978e-11 1.32212e-08 * ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.857009072552498e-02 1.857009075901245e-02 3.34875e-11 3.38920e-10 2 -2.792050093432068e+00 -2.792050093442604e+00 1.05365e-11 5.05631e-10 3 1.251031353648057e+00 1.251031353653087e+00 5.02953e-12 1.62028e-08 * ----------------------------------------------------------------------------------------------------- 8 Cu 1 -4.824035214543057e-01 -4.824035214151389e-01 3.91668e-11 1.46290e-10 2 3.788252706784191e-01 3.788252706873617e-01 8.94262e-12 5.99865e-12 3 9.255882800923332e-01 9.255882800907607e-01 1.57252e-12 6.28847e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 9.361219175409201e-01 9.361219175381481e-01 2.77200e-12 1.31394e-10 2 3.951340819857448e-01 3.951340819688757e-01 1.68691e-11 6.69270e-10 3 7.337120418448558e-01 7.337120418297445e-01 1.51114e-11 6.53718e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.116743784907481e-01 -1.116743785092734e-01 1.85253e-11 1.41225e-10 2 -1.116634573971079e+00 -1.116634573970099e+00 9.79661e-13 2.59015e-10 3 1.212951119250632e+00 1.212951119208979e+00 4.16529e-11 1.76024e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -4.227864676002979e-02 -4.227864702078481e-02 2.60755e-10 1.07315e-09 2 1.784378537916781e+00 1.784378537953173e+00 3.63913e-11 2.23348e-10 3 -1.595210585533080e+00 -1.595210585575653e+00 4.25731e-11 1.01328e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 1.371930190974797e+00 1.371930190990057e+00 1.52600e-11 2.72516e-10 2 -1.279280041624703e+00 -1.279280041616581e+00 8.12195e-12 1.07971e-09 3 6.158172464578520e-02 6.158172460497693e-02 4.08083e-11 1.72941e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 5.374874383638164e-01 5.374874383631395e-01 6.76903e-13 3.25757e-09 2 1.318272824698417e+00 1.318272824692228e+00 6.18883e-12 8.64530e-09 * 3 3.182682408283661e-01 3.182682408843989e-01 5.60328e-11 3.16103e-08 * ----------------------------------------------------------------------------------------------------- 14 Cu 1 -1.101735609040130e+00 -1.101735609037409e+00 2.72116e-12 4.97191e-11 2 -7.259289771982407e-01 -7.259289771839054e-01 1.43353e-11 2.75933e-10 3 8.674069969770595e-01 8.674069970014839e-01 2.44245e-11 1.30380e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.292898049257972e+00 1.292898049245317e+00 1.26545e-11 7.69251e-10 2 -7.126789713085280e-01 -7.126789713075201e-01 1.00786e-12 6.75963e-11 3 -2.782746484251563e+00 -2.782746484307459e+00 5.58953e-11 2.01892e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 6.128810733612614e-01 6.128810733797101e-01 1.84487e-11 8.42816e-09 * 2 -3.169292400290200e-01 -3.169292400286182e-01 4.01845e-13 8.19175e-11 3 -2.116158241346024e+00 -2.116158241335796e+00 1.02278e-11 9.92522e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -4.283225913143212e-01 -4.283225913219252e-01 7.60403e-12 9.57637e-11 2 3.018347734947963e-01 3.018347735122439e-01 1.74477e-11 3.44652e-10 3 -1.001887636874562e+00 -1.001887636851832e+00 2.27298e-11 2.19815e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 7.694238378033473e-01 7.694238377901510e-01 1.31963e-11 3.46792e-09 2 -1.083082600616317e+00 -1.083082600598747e+00 1.75704e-11 2.24109e-10 3 -1.441377224327318e-01 -1.441377224210483e-01 1.16835e-11 2.40467e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -6.158687418339581e-01 -6.158687418076767e-01 2.62814e-11 1.17803e-10 2 4.155232619218728e-01 4.155232619360403e-01 1.41676e-11 4.22402e-10 3 1.864179135256999e+00 1.864179135201232e+00 5.57669e-11 2.43282e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.072330263582687e+00 1.072330263606966e+00 2.42786e-11 3.42695e-10 2 3.498811073874905e-01 3.498811074500914e-01 6.26009e-11 3.13063e-10 3 -8.428543598975975e-01 -8.428543599113704e-01 1.37729e-11 3.06274e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.004501632072966e+00 -1.004501632120799e+00 4.78333e-11 2.09551e-09 2 -3.824767472982684e-01 -3.824767472433810e-01 5.48874e-11 1.26016e-09 3 -2.956581624839709e+00 -2.956581624844382e+00 4.67271e-12 7.51905e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 4.654463248834007e-01 4.654463248892840e-01 5.88335e-12 1.25585e-09 2 1.942749568493001e+00 1.942749568506499e+00 1.34979e-11 4.76283e-11 3 3.173592955900121e-01 3.173592955991180e-01 9.10583e-12 6.28170e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 1.856027258894626e+00 1.856027258901014e+00 6.38778e-12 2.16506e-09 2 -4.074033674950209e-01 -4.074033675042418e-01 9.22090e-12 3.49035e-11 3 1.969956971854195e+00 1.969956971848082e+00 6.11311e-12 4.96075e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 2.116400083674595e-01 2.116400083404808e-01 2.69787e-11 3.35096e-09 2 -5.650435381737867e-01 -5.650435381920901e-01 1.83034e-11 1.08317e-09 3 -3.206809608432571e-01 -3.206809608590409e-01 1.57837e-11 5.74222e-09 * ----------------------------------------------------------------------------------------------------- 25 Cu 1 -3.882755322599601e-01 -3.882755322735696e-01 1.36094e-11 2.76129e-10 2 5.334455708779475e-01 5.334455708910408e-01 1.30933e-11 1.45617e-09 3 2.278379125097028e-01 2.278379124931769e-01 1.65258e-11 6.87890e-09 * ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.013195345406563e+00 -1.013195345345471e+00 6.10920e-11 2.12698e-09 2 -6.801560313001133e-01 -6.801560313116356e-01 1.15223e-11 2.68258e-10 3 1.161156847183504e+00 1.161156847297252e+00 1.13748e-10 1.43650e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -1.232587865024347e+00 -1.232587864934004e+00 9.03431e-11 3.63625e-10 2 1.970994736349552e+00 1.970994736274103e+00 7.54483e-11 4.61275e-10 3 1.545518941347494e-02 1.545518941585603e-02 2.38108e-12 7.77700e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 6.901402176851205e-01 6.901402176897552e-01 4.63474e-12 1.30609e-09 2 -6.221215154969946e-01 -6.221215154670485e-01 2.99460e-11 1.19838e-09 3 -5.200678272486002e-01 -5.200678272592868e-01 1.06866e-11 7.49212e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -2.181856158847691e+00 -2.181856158825744e+00 2.19469e-11 1.21839e-09 2 -1.049560317518342e+00 -1.049560317527535e+00 9.19309e-12 1.40639e-08 * 3 2.466643886147950e+00 2.466643886172922e+00 2.49720e-11 1.33216e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 6.183522485709922e-01 6.183522485785991e-01 7.60680e-12 1.81084e-10 2 1.235548428959513e+00 1.235548428946680e+00 1.28326e-11 4.33734e-08 * 3 1.343700062174635e+00 1.343700062183338e+00 8.70326e-12 2.12711e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -7.340233742923068e-01 -7.340233742993482e-01 7.04137e-12 1.66172e-07 * 2 2.909031496136685e-01 2.909031496099890e-01 3.67950e-12 5.14365e-10 3 -1.030629847050639e+00 -1.030629847043103e+00 7.53531e-12 2.80801e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -2.718522682695736e-01 -2.718522682868886e-01 1.73150e-11 1.93083e-10 2 -1.143558375992626e+00 -1.143558375973294e+00 1.93312e-11 3.48230e-11 3 -1.001864463674418e+00 -1.001864463644548e+00 2.98701e-11 1.18109e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 1.25538e-08 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 = Al Cu | a0 = 3.738809907642826 | (Configuration in file "config-AlCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 7.093972634948186e-01 7.093972634933097e-01 1.50890e-12 5.28695e-10 2 6.245351522391216e-01 6.245351522142577e-01 2.48639e-11 8.12015e-10 3 6.869097258346414e-01 6.869097258830813e-01 4.84399e-11 1.31192e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 3.369404236868436e+00 3.369404236879891e+00 1.14544e-11 1.20921e-10 2 -4.321243501398475e+00 -4.321243501390950e+00 7.52465e-12 1.40196e-10 3 -9.792771335106116e-01 -9.792771335137870e-01 3.17535e-12 2.87315e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.543851793773835e-01 2.543851793889612e-01 1.15777e-11 3.94876e-10 2 1.094151599012377e+00 1.094151598985446e+00 2.69313e-11 1.68024e-10 3 -3.052368358073834e-01 -3.052368358205635e-01 1.31802e-11 2.01753e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -2.747655166302165e-01 -2.747655166909710e-01 6.07545e-11 4.41642e-10 2 -5.311092638574808e-01 -5.311092638630670e-01 5.58620e-12 2.12997e-08 * 3 1.594846169109488e+00 1.594846169057178e+00 5.23097e-11 1.84725e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 -1.099760060371240e+00 -1.099760060384195e+00 1.29543e-11 1.88225e-10 2 1.278372357341441e+00 1.278372357314994e+00 2.64468e-11 1.40936e-09 3 6.249825079043746e-01 6.249825079106489e-01 6.27431e-12 2.13555e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -4.979697902173087e-01 -4.979697901857520e-01 3.15567e-11 1.98969e-10 2 -4.707180862143269e-01 -4.707180861713097e-01 4.30173e-11 7.65892e-11 3 9.246891560374000e-01 9.246891560738867e-01 3.64867e-11 1.76390e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 -5.174588558556058e-01 -5.174588558486027e-01 7.00306e-12 8.03321e-11 2 1.240901743903707e+00 1.240901743879781e+00 2.39258e-11 6.22251e-11 3 6.746941510236674e-01 6.746941510045618e-01 1.91056e-11 2.69611e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 4.214904008082005e-01 4.214904008056252e-01 2.57538e-12 3.73000e-09 2 -1.248231307168397e+00 -1.248231307180842e+00 1.24454e-11 2.30978e-10 3 -1.040569894642607e-02 -1.040569889054144e-02 5.58846e-11 1.30363e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -4.415419429203544e+00 -4.415419429067170e+00 1.36374e-10 2.23273e-10 2 2.515725193586111e+00 2.515725193587069e+00 9.58345e-13 3.72218e-11 3 -2.437784819269588e+00 -2.437784819261323e+00 8.26539e-12 4.56593e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -2.721198799081658e+00 -2.721198799089709e+00 8.05134e-12 1.14633e-10 2 2.037565475588938e+00 2.037565475586831e+00 2.10720e-12 5.73643e-11 3 -4.360950595505543e+00 -4.360950595496202e+00 9.34186e-12 2.97489e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.359452125219260e-01 -4.359452125968653e-01 7.49393e-11 5.37183e-10 2 -1.935121873850827e+00 -1.935121873810179e+00 4.06486e-11 1.62867e-10 3 4.819090342588621e+00 4.819090342708031e+00 1.19410e-10 1.55288e-07 * ----------------------------------------------------------------------------------------------------- 12 Cu 1 8.443957431939151e-01 8.443957431709879e-01 2.29272e-11 1.55701e-10 2 -8.923290309429656e-01 -8.923290307235394e-01 2.19426e-10 2.18381e-10 3 -1.667822767359085e-01 -1.667822768805407e-01 1.44632e-10 2.54579e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.343090724597962e+00 -1.343090724642773e+00 4.48106e-11 2.53294e-10 2 -4.548614482874662e-01 -4.548614482429801e-01 4.44860e-11 4.28901e-08 * 3 -2.283557382983108e+00 -2.283557382994524e+00 1.14153e-11 3.20882e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -3.905066002729731e-01 -3.905066002856458e-01 1.26727e-11 8.14525e-09 * 2 -1.131929181993196e-01 -1.131929181962885e-01 3.03108e-12 3.09823e-09 3 9.798964051262396e-02 9.798964050183162e-02 1.07923e-11 6.40671e-12 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.541373811278987e+00 1.541373811230685e+00 4.83014e-11 5.16674e-10 2 -1.103427735907939e+00 -1.103427735881473e+00 2.64653e-11 2.34064e-10 3 1.992161416224996e+00 1.992161416274214e+00 4.92175e-11 2.97655e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.345118573720714e+00 4.345118573781114e+00 6.04006e-11 2.67230e-09 2 2.981899595685094e+00 2.981899595629765e+00 5.53286e-11 3.21216e-08 * 3 4.057252132085660e+00 4.057252132065674e+00 1.99858e-11 1.76582e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 7.078156540413821e-01 7.078156539994394e-01 4.19428e-11 1.35646e-10 2 9.788087869057770e-01 9.788087868883225e-01 1.74545e-11 5.64300e-09 * 3 2.824425204927199e-03 2.824425209132988e-03 4.20579e-12 4.78820e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.049518178951824e+00 1.049518179161901e+00 2.10078e-10 1.47794e-09 2 -1.589618526864438e+00 -1.589618526759328e+00 1.05110e-10 1.11788e-09 3 2.834839167085973e-01 2.834839165918147e-01 1.16783e-10 2.39490e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.081527616910042e-01 1.081527616760506e-01 1.49536e-11 6.20361e-10 2 3.068309492616670e-01 3.068309493580046e-01 9.63377e-11 5.77901e-10 3 -8.496381453468631e-01 -8.496381454190812e-01 7.22181e-11 6.82987e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.570164892056077e-01 1.570164892071682e-01 1.56047e-12 2.03580e-07 * 2 5.340447431803536e-02 5.340447432732503e-02 9.28967e-12 6.36189e-10 3 -6.046953582435923e-01 -6.046953578789551e-01 3.64637e-10 7.37535e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -5.595333174222991e-01 -5.595333174569679e-01 3.46688e-11 7.43856e-11 2 -1.650784067424745e+00 -1.650784067420199e+00 4.54548e-12 9.92635e-11 3 -2.252739209223547e+00 -2.252739209263414e+00 3.98672e-11 4.16855e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -2.089330311127154e-01 -2.089330310539714e-01 5.87440e-11 8.76144e-11 2 7.942078182939287e-01 7.942078182950351e-01 1.10634e-12 1.33517e-10 3 -1.674518025910028e-02 -1.674518026904369e-02 9.94341e-12 2.97819e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 2.848013097873758e-01 2.848013102048635e-01 4.17488e-10 1.94525e-09 2 -1.108681281999240e-01 -1.108681282400352e-01 4.01112e-11 7.31261e-10 3 -3.301225367616433e-01 -3.301225369703807e-01 2.08737e-10 3.26486e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -1.016160391394480e+00 -1.016160391393808e+00 6.71241e-13 7.09714e-09 * 2 1.484938251563734e+00 1.484938251551251e+00 1.24829e-11 2.12228e-10 3 1.611395523566114e+00 1.611395523564777e+00 1.33737e-12 2.07319e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.923215514032435e-01 -1.923215513124747e-01 9.07688e-11 6.32945e-10 2 7.671091156848235e-01 7.671091156474802e-01 3.73434e-11 2.31721e-10 3 -2.876119957546084e-01 -2.876119956950716e-01 5.95369e-11 8.25350e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.262562753720406e+00 -1.262562753608055e+00 1.12351e-10 2.92068e-10 2 4.387079015305024e+00 4.387079015266687e+00 3.83364e-11 2.30696e-10 3 -6.348549247886693e+00 -6.348549247878478e+00 8.21476e-12 1.23904e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 -4.509185938967319e+00 -4.509185938977109e+00 9.78950e-12 3.17563e-10 2 -7.150461718644374e+00 -7.150461718659407e+00 1.50324e-11 1.62837e-09 3 5.193203776175936e+00 5.193203776068989e+00 1.06946e-10 7.69505e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -2.090127734681467e+00 -2.090127734691679e+00 1.02118e-11 1.55018e-10 2 2.455143940040862e-01 2.455143939990800e-01 5.00625e-12 9.87239e-11 3 1.449490140528517e+00 1.449490140504281e+00 2.42359e-11 1.90528e-08 * ----------------------------------------------------------------------------------------------------- 29 Al 1 2.564127443188166e+00 2.564127443203491e+00 1.53255e-11 5.56844e-10 2 -3.443612089571688e+00 -3.443612089622244e+00 5.05560e-11 3.85568e-10 3 -5.436040430954292e+00 -5.436040430841216e+00 1.13076e-10 1.09290e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 1.841704737684023e-01 1.841704737264491e-01 4.19532e-11 5.20038e-09 * 2 1.629862648245073e+00 1.629862648240631e+00 4.44222e-12 2.60920e-10 3 -1.652419984357134e+00 -1.652419984183892e+00 1.73242e-10 1.45808e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 2.525080450053948e+00 2.525080450039545e+00 1.44031e-11 2.16969e-09 2 -2.048924729131996e+00 -2.048924729115686e+00 1.63101e-11 7.22870e-10 3 1.706459324899964e+00 1.706459324894749e+00 5.21450e-12 3.09711e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 2.468691738024199e+00 2.468691737973087e+00 5.11120e-11 2.16970e-10 2 4.643597854725424e+00 4.643597854720570e+00 4.85390e-12 2.43041e-10 3 2.603084483140517e+00 2.603084483170410e+00 2.98930e-11 4.15091e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 8, direction = 3: |F_model - F_numer| error = ----------------------- = 5.37058e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.25538e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.25538e-08 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.