!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 Supported species : Ag H Pd 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 = Ag | a0 = 4.08997440338 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 2.764532244482834e-01 2.764532244470803e-01 1.20304e-12 1.31856e-10 2 -1.164507267471537e-03 -1.164507245663662e-03 2.18079e-11 2.48429e-10 3 -3.130240870495935e-01 -3.130240870491524e-01 4.41147e-13 1.61881e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.250087407723893e-01 -4.250087407774589e-01 5.06967e-12 2.91493e-10 2 4.103535290682112e-01 4.103535290894647e-01 2.12535e-11 4.03229e-10 3 7.018447932061336e-01 7.018447932590542e-01 5.29207e-11 8.24497e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 2.538972723705165e+00 2.538972723748087e+00 4.29217e-11 5.77047e-10 2 2.072220603358825e-01 2.072220603729278e-01 3.70452e-11 8.76580e-11 3 -1.947687620216848e+00 -1.947687620180524e+00 3.63241e-11 1.39336e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 5.376757374762883e-01 5.376757374739576e-01 2.33069e-12 1.19015e-10 2 5.594822299816976e-01 5.594822299957840e-01 1.40864e-11 3.87564e-10 3 5.501983528481131e-01 5.501983528472558e-01 8.57314e-13 2.07319e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.750330639301274e-01 1.750330639376796e-01 7.55229e-12 1.54284e-10 2 2.492198729658676e-01 2.492198729669284e-01 1.06082e-12 4.06649e-11 3 5.878281405628554e-01 5.878281405890224e-01 2.61671e-11 2.70219e-10 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.984490643234310e-01 -6.984490643193582e-01 4.07285e-12 7.30746e-09 * 2 4.671720209501158e-01 4.671720209488806e-01 1.23523e-12 1.01396e-10 3 4.613388389703916e-01 4.613388389913498e-01 2.09582e-11 1.14976e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.131176241804034e-01 5.131176242254996e-01 4.50961e-11 2.22501e-11 2 -2.247079029862970e+00 -2.247079029858267e+00 4.70335e-12 1.53517e-10 3 -2.487775278338679e+00 -2.487775278322372e+00 1.63065e-11 5.34163e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.694352240526569e+00 -1.694352240482011e+00 4.45577e-11 2.04173e-10 2 -1.335089360880721e+00 -1.335089360838001e+00 4.27200e-11 8.45426e-09 * 3 -6.867936680840365e-01 -6.867936680787738e-01 5.26268e-12 1.35439e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.182268132467724e+00 -1.182268132464142e+00 3.58247e-12 1.48022e-10 2 -2.261078041149928e+00 -2.261078041200177e+00 5.02491e-11 1.46919e-10 3 -2.335034068007400e+00 -2.335034068014167e+00 6.76792e-12 7.52585e-11 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.248376995241771e-01 -6.248376995414456e-01 1.72685e-11 2.69491e-10 2 1.850269686297024e+00 1.850269686287359e+00 9.66538e-12 4.22949e-10 3 -1.676920663191745e+00 -1.676920663174434e+00 1.73119e-11 9.97888e-11 ----------------------------------------------------------------------------------------------------- 11 Ag 1 1.621089783002818e-01 1.621089781376894e-01 1.62592e-10 7.89348e-10 2 -1.916332179936385e+00 -1.916332179921900e+00 1.44842e-11 5.49468e-10 3 2.216200151613332e+00 2.216200151603758e+00 9.57412e-12 1.53558e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 3.473467749213028e-02 3.473467749545205e-02 3.32177e-12 1.21828e-07 * 2 1.655483020738770e+00 1.655483020759367e+00 2.05969e-11 5.89796e-10 3 1.404496608534642e+00 1.404496608533947e+00 6.94778e-13 3.16130e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -9.524376535095320e-01 -9.524376535223670e-01 1.28350e-11 8.25996e-11 2 -2.272727256113501e+00 -2.272727256159675e+00 4.61746e-11 3.06493e-11 3 -3.083509177682857e+00 -3.083509177662483e+00 2.03744e-11 3.81449e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.436091555442222e-01 2.436091555454426e-01 1.22044e-12 2.71084e-11 2 8.127292626900897e-01 8.127292626733926e-01 1.66971e-11 7.22364e-11 3 -2.070217459756541e-01 -2.070217459723935e-01 3.26070e-12 1.14293e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.919807381608012e+00 2.919807381631593e+00 2.35807e-11 2.15982e-10 2 -2.635051054645960e-01 -2.635051054503751e-01 1.42210e-11 1.03269e-10 3 1.773189918693053e+00 1.773189918634095e+00 5.89579e-11 1.58304e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.200779202114150e+00 1.200779202081339e+00 3.28111e-11 1.32359e-10 2 2.245304191472602e+00 2.245304191487578e+00 1.49765e-11 5.74394e-11 3 1.549748974121539e+00 1.549748974186407e+00 6.48674e-11 1.46998e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.987964774519999e+00 -1.987964774525633e+00 5.63372e-12 1.58101e-10 2 4.948662180482694e-02 4.948662180075531e-02 4.07162e-12 1.92277e-09 * 3 2.146473982115274e+00 2.146473982130483e+00 1.52092e-11 4.17222e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 7.705881566773171e-01 7.705881567439258e-01 6.66087e-11 1.22067e-10 2 7.829158565733869e-01 7.829158565217464e-01 5.16405e-11 3.07632e-10 3 2.665560757474834e-01 2.665560757128927e-01 3.45907e-11 3.80584e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 1.353033103667053e-01 1.353033103742011e-01 7.49587e-12 2.22863e-10 2 6.861916008933139e-01 6.861916008793090e-01 1.40049e-11 4.72611e-10 3 -7.214758920401634e-01 -7.214758920438719e-01 3.70848e-12 1.03840e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 7.415855243425137e-01 7.415855243393261e-01 3.18756e-12 1.91913e-09 * 2 1.374298770539176e-01 1.374298770603098e-01 6.39216e-12 6.01369e-11 3 -7.462948800828025e-01 -7.462948800869523e-01 4.14979e-12 9.85033e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.195680646698354e+00 -1.195680646676158e+00 2.21962e-11 2.78026e-11 2 2.790405795531381e-01 2.790405795592178e-01 6.07969e-12 4.17651e-11 3 9.223575525771703e-01 9.223575525457370e-01 3.14333e-11 1.50158e-09 ----------------------------------------------------------------------------------------------------- 22 Ag 1 3.053033439135859e-01 3.053033439372753e-01 2.36894e-11 1.60057e-09 2 2.207231245050373e+00 2.207231245028824e+00 2.15490e-11 4.99498e-11 3 2.377239781420814e+00 2.377239781439182e+00 1.83680e-11 4.34874e-11 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -6.082438214607511e-01 -6.082438214500108e-01 1.07403e-11 7.28425e-11 2 5.061433857723232e-01 5.061433857745533e-01 2.23010e-12 2.68511e-10 3 -5.442098502117949e-01 -5.442098502200999e-01 8.30502e-12 1.31227e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 9.230403098126149e-03 9.230403092769103e-03 5.35705e-12 1.28711e-10 2 1.185961475082670e-01 1.185961475475176e-01 3.92506e-11 3.06366e-10 3 -8.180479832305186e-01 -8.180479832173237e-01 1.31949e-11 9.95217e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -7.941992236637389e-01 -7.941992235334088e-01 1.30330e-10 5.01476e-10 2 -8.591019956541845e-01 -8.591019955704857e-01 8.36988e-11 7.67800e-10 3 -2.827579965672616e-01 -2.827579959966772e-01 5.70584e-10 3.26030e-09 * ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.077478973035210e+00 -1.077478973244809e+00 2.09599e-10 1.36778e-09 2 1.733736023759791e+00 1.733736024010571e+00 2.50781e-10 5.83450e-10 3 -2.083371030220200e+00 -2.083371030213991e+00 6.20881e-12 2.59099e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.306750049027773e+00 1.306750049060064e+00 3.22902e-11 2.31876e-10 2 -3.772039477284490e+00 -3.772039477293686e+00 9.19664e-12 1.28220e-10 3 1.649986963447143e+00 1.649986963460269e+00 1.31257e-11 7.30307e-11 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.138051648947054e+00 -1.138051648957283e+00 1.02289e-11 2.29347e-09 * 2 1.146106633892010e+00 1.146106633798453e+00 9.35572e-11 1.80878e-09 * 3 -1.838651911010425e-01 -1.838651908642268e-01 2.36816e-10 8.02939e-09 * ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.743398701245786e-01 -2.743398701239987e-01 5.79869e-13 1.37886e-10 2 -8.518202666654378e-01 -8.518202666565821e-01 8.85569e-12 2.63988e-09 * 3 9.852415823409151e-01 9.852415822822029e-01 5.87121e-11 2.61089e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -5.668152230614496e-01 -5.668152230616331e-01 1.83520e-13 1.30701e-10 2 -3.607428892661473e-02 -3.607428903048683e-02 1.03872e-10 1.24293e-10 3 -5.184817919938272e-01 -5.184817919925375e-01 1.28964e-12 1.04767e-09 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.952876107952619e-01 1.952876109456912e-01 1.50429e-10 2.92472e-10 2 -1.135201534039863e+00 -1.135201533781054e+00 2.58809e-10 9.70776e-10 3 1.096148461550859e-01 1.096148460952634e-01 5.98225e-11 1.20635e-09 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.153787545614610e+00 1.153787545462634e+00 1.51976e-10 7.53972e-10 2 8.470991968845542e-01 8.470991969353205e-01 5.07664e-11 2.01303e-10 3 9.339543616404806e-01 9.339543617256337e-01 8.51531e-11 6.75445e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 1.87271e-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. MONOATOMIC STRUCTURE -- Species = H | a0 = 3.25366592407 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.662840999517659e-02 -1.662840998013739e-02 1.50392e-11 6.99843e-11 2 -5.248222219383888e-01 -5.248222219432689e-01 4.88010e-12 5.12475e-10 3 -5.704324275295984e-01 -5.704324275133505e-01 1.62479e-11 8.78921e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -7.518940314345833e-01 -7.518940314353877e-01 8.04357e-13 1.60364e-10 2 9.522579656678474e-01 9.522579656528134e-01 1.50340e-11 1.81849e-10 3 -8.132931829211619e-01 -8.132931829602976e-01 3.91357e-11 2.41576e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -6.694038557422243e-01 -6.694038557412337e-01 9.90541e-13 8.58053e-10 * 2 -1.168560688528122e+00 -1.168560688537986e+00 9.86411e-12 8.06488e-11 3 6.459243887610174e-01 6.459243887541909e-01 6.82654e-12 5.47660e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 -2.897657183838226e-01 -2.897657183500151e-01 3.38075e-11 1.99789e-10 2 6.838422411252822e-01 6.838422411177439e-01 7.53830e-12 5.58260e-11 3 7.284145134109088e-01 7.284145134018705e-01 9.03833e-12 1.71575e-11 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.242063672617072e+00 -1.242063672612063e+00 5.00955e-12 3.12579e-11 2 -8.445937514864421e-01 -8.445937514781779e-01 8.26417e-12 3.97249e-11 3 -8.792009405792627e-01 -8.792009405833252e-01 4.06253e-12 2.00042e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 5.626288027189119e-01 5.626288027498297e-01 3.09178e-11 3.24979e-11 2 1.850323763037696e+00 1.850323763036734e+00 9.61453e-13 8.27285e-11 3 -1.560911393548496e+00 -1.560911393544811e+00 3.68550e-12 2.01230e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 8.358533845054058e-01 8.358533845165416e-01 1.11358e-11 1.83438e-11 2 -1.262812280154996e+00 -1.262812280157110e+00 2.11431e-12 2.07043e-11 3 2.425948703881455e+00 2.425948703883587e+00 2.13163e-12 4.74203e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.267154276164142e+00 -1.267154276160212e+00 3.92952e-12 3.80815e-11 2 2.717164737836764e+00 2.717164737829652e+00 7.11253e-12 2.64744e-11 3 -2.597580579439764e+00 -2.597580579436784e+00 2.98028e-12 1.91207e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 -8.706720351586957e-01 -8.706720351563756e-01 2.32014e-12 7.83240e-12 2 -1.319579375394217e+00 -1.319579375395604e+00 1.38711e-12 8.63225e-11 3 -3.361628445573488e-01 -3.361628445608559e-01 3.50708e-12 2.07067e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 2.768829932297026e+00 2.768829932300099e+00 3.07221e-12 2.19633e-11 2 4.740416605050525e-01 4.740416604945061e-01 1.05463e-11 1.24603e-10 3 -2.046838068344740e+00 -2.046838068348187e+00 3.44658e-12 1.37526e-08 * ----------------------------------------------------------------------------------------------------- 11 H 1 1.276152423576585e+00 1.276152423576147e+00 4.37872e-13 6.35767e-11 2 -5.637875466931083e-01 -5.637875466913241e-01 1.78413e-12 2.26255e-10 3 7.721081135758822e-01 7.721081135808465e-01 4.96436e-12 1.28458e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 -1.772045179436450e+00 -1.772045179426442e+00 1.00071e-11 5.67160e-11 2 1.080510103386278e+00 1.080510103388274e+00 1.99618e-12 3.55868e-07 * 3 2.653802021166485e+00 2.653802021149878e+00 1.66072e-11 1.34899e-09 * ----------------------------------------------------------------------------------------------------- 13 H 1 -5.679243794393156e-01 -5.679243794300104e-01 9.30522e-12 2.03261e-10 2 -1.021985357068543e-01 -1.021985357167387e-01 9.88434e-12 6.84338e-11 3 -1.345384079098516e+00 -1.345384079088990e+00 9.52616e-12 1.47175e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 8.074045272075523e-01 8.074045272123125e-01 4.76019e-12 2.40237e-10 2 -1.186024521884648e-01 -1.186024521859562e-01 2.50862e-12 1.12076e-10 3 -7.112145241654281e-01 -7.112145241600915e-01 5.33662e-12 2.56016e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 2.120284773213032e+00 2.120284773216591e+00 3.55893e-12 1.42929e-10 2 9.857288542682799e-01 9.857288542596335e-01 8.64642e-12 2.22316e-10 3 6.613294502124911e-01 6.613294502141576e-01 1.66644e-12 1.57337e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.686605349321583e+00 -1.686605349338202e+00 1.66189e-11 4.36682e-10 2 3.266491360472517e-01 3.266491360510533e-01 3.80157e-12 2.61891e-10 3 1.503353336665231e+00 1.503353336673422e+00 8.19145e-12 4.63350e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 -5.858527227935274e-01 -5.858527227915271e-01 2.00029e-12 1.37356e-10 2 -1.154869676102509e+00 -1.154869676080902e+00 2.16072e-11 1.20427e-10 3 -1.828129041756375e-01 -1.828129041804817e-01 4.84418e-12 3.32305e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 2.633291974094243e+00 2.633291974139524e+00 4.52807e-11 4.31344e-12 2 6.547901020182402e-01 6.547901020479066e-01 2.96664e-11 2.53613e-11 3 -1.528659999796082e+00 -1.528659999774874e+00 2.12073e-11 5.87814e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.680040710657108e+00 -1.680040710650396e+00 6.71285e-12 2.17594e-10 2 -1.905412179289112e+00 -1.905412179285056e+00 4.05587e-12 8.38452e-11 3 1.566905868274831e-01 1.566905868765215e-01 4.90384e-11 1.85902e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 -8.841773955790333e-01 -8.841773955798115e-01 7.78155e-13 9.57650e-10 * 2 -3.520051840747285e-02 -3.520051840917091e-02 1.69807e-12 7.08114e-11 3 1.477155469157661e+00 1.477155469164842e+00 7.18114e-12 2.93164e-09 * ----------------------------------------------------------------------------------------------------- 21 H 1 -6.909613731487737e-01 -6.909613731531951e-01 4.42135e-12 1.77318e-11 2 -4.653842894895832e+00 -4.653842894875844e+00 1.99885e-11 9.29825e-11 3 1.863991486040073e+00 1.863991486041816e+00 1.74305e-12 5.18283e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 3.205412735233508e+00 3.205412735248490e+00 1.49822e-11 7.87796e-11 2 -1.051531827644496e+00 -1.051531827594457e+00 5.00395e-11 7.54428e-11 3 -2.848425026074998e-01 -2.848425026049375e-01 2.56234e-12 4.80344e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -3.162336414824959e-01 -3.162336414803996e-01 2.09632e-12 7.39175e-11 2 2.473149089075242e-01 2.473149087779652e-01 1.29559e-10 6.36394e-10 3 -2.261355508593087e-01 -2.261355508627197e-01 3.41102e-12 1.76472e-11 ----------------------------------------------------------------------------------------------------- 24 H 1 1.323982341553424e+00 1.323982341515267e+00 3.81570e-11 1.18567e-10 2 2.327652243500929e+00 2.327652243498152e+00 2.77689e-12 1.35085e-10 3 1.145690848747093e+00 1.145690848701435e+00 4.56579e-11 6.32834e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.191398873238239e-01 -3.191398873291980e-01 5.37403e-12 1.01576e-10 2 5.728270306412511e-01 5.728270306672549e-01 2.60039e-11 1.69655e-09 * 3 -4.125617688355599e-01 -4.125617688465305e-01 1.09706e-11 6.09587e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 -9.481666678332705e-01 -9.481666678344682e-01 1.19771e-12 8.77715e-11 2 1.730427242661846e-01 1.730427242536990e-01 1.24857e-11 1.43050e-10 3 -3.484104023607407e+00 -3.484104023619282e+00 1.18745e-11 4.32143e-12 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.277386836974812e+00 -2.277386836983372e+00 8.55938e-12 1.30349e-10 2 -2.240832669417509e+00 -2.240832669420389e+00 2.87992e-12 1.40206e-09 * 3 5.350860663027498e-01 5.350860662918083e-01 1.09415e-11 5.75643e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 -6.687344959303563e-01 -6.687344959289860e-01 1.37024e-12 5.67622e-11 2 -9.174179682298239e-02 -9.174179682559483e-02 2.61244e-12 1.08171e-10 3 6.545084635260927e-01 6.545084635269756e-01 8.82849e-13 4.54513e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 -2.384733764001675e+00 -2.384733764010038e+00 8.36264e-12 1.17690e-10 2 1.447444808011190e+00 1.447444808019372e+00 8.18279e-12 1.20932e-10 3 -8.166038325249039e-01 -8.166038325345776e-01 9.67371e-12 6.02137e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -3.845977364420251e-02 -3.845977365254626e-02 8.34375e-12 1.85238e-10 2 8.447055527025158e-01 8.447055527100028e-01 7.48701e-12 1.11174e-10 3 -1.010380971279353e+00 -1.010380971282230e+00 2.87748e-12 2.27711e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 3.268369377812292e-01 3.268369377916733e-01 1.04441e-11 9.80324e-11 2 -2.781302293870684e-01 -2.781302294171822e-01 3.01138e-11 4.41749e-10 3 1.878024259022955e+00 1.878024259046969e+00 2.40141e-11 3.30107e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 4.067366344881224e+00 4.067366344889163e+00 7.93943e-12 2.39296e-10 2 1.978222812135290e+00 1.978222812028694e+00 1.06596e-10 7.28275e-10 * 3 1.705091886572490e+00 1.705091886568212e+00 4.27791e-12 1.83897e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 1: |F_model - F_numer| error = ----------------------- = 9.04428e-10 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 = Pd | a0 = 3.88485946655 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 8.046813184028631e-01 8.046813184019287e-01 9.34364e-13 3.18346e-11 2 8.517571994117152e-01 8.517571993475482e-01 6.41670e-11 4.33177e-11 3 8.544443919868630e-01 8.544443920064264e-01 1.95635e-11 4.87979e-11 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -5.968893203815349e-01 -5.968893203847987e-01 3.26383e-12 3.10935e-11 2 -1.143007645562320e+00 -1.143007645560676e+00 1.64335e-12 1.51149e-10 3 5.101550660592390e-01 5.101550660469545e-01 1.22845e-11 9.58065e-11 ----------------------------------------------------------------------------------------------------- 3 Pd 1 2.930819785694458e-01 2.930819785898951e-01 2.04493e-11 2.95716e-11 2 1.423195918381497e+00 1.423195918379109e+00 2.38765e-12 2.76914e-11 3 3.732313742986807e-01 3.732313743118542e-01 1.31735e-11 2.13739e-11 ----------------------------------------------------------------------------------------------------- 4 Pd 1 6.604806227673211e-01 6.604806227739618e-01 6.64069e-12 5.17718e-10 2 -5.190856349782438e-01 -5.190856349145305e-01 6.37133e-11 4.85803e-10 3 4.617325200247090e-01 4.617325200016375e-01 2.30715e-11 3.62020e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -6.461593149015624e-01 -6.461593149059321e-01 4.36973e-12 1.94180e-10 2 1.409878034368368e+00 1.409878034358967e+00 9.40026e-12 1.28726e-11 3 9.340562925983074e-01 9.340562926092503e-01 1.09429e-11 4.12270e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -1.263866594395843e+00 -1.263866594414225e+00 1.83817e-11 1.51422e-10 2 -9.720900749123471e-02 -9.720900749148789e-02 2.53186e-13 1.21379e-10 3 9.543834444903848e-01 9.543834445083893e-01 1.80045e-11 1.46842e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -7.136629672169537e-01 -7.136629671860449e-01 3.09087e-11 6.27322e-11 2 1.059618995237136e+00 1.059618995233638e+00 3.49853e-12 5.86460e-11 3 5.368961974149306e-01 5.368961974140557e-01 8.74856e-13 2.22141e-10 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -1.785488173800470e+00 -1.785488173842568e+00 4.20979e-11 5.82475e-10 2 -1.860090771645512e+00 -1.860090771664708e+00 1.91962e-11 1.37369e-10 3 -1.303865358716588e+00 -1.303865358688421e+00 2.81670e-11 1.07631e-10 ----------------------------------------------------------------------------------------------------- 9 Pd 1 7.852166827735677e-01 7.852166827293393e-01 4.42284e-11 7.97783e-11 2 -2.545781779435490e-01 -2.545781779017229e-01 4.18260e-11 5.81639e-10 3 7.743112983619370e-01 7.743112983877929e-01 2.58559e-11 1.77029e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 1.834212202211183e-01 1.834212201954905e-01 2.56278e-11 1.44881e-10 2 -9.508701976801205e-01 -9.508701976853398e-01 5.21927e-12 2.51290e-09 * 3 1.133430862522122e+00 1.133430862523227e+00 1.10534e-12 2.55688e-10 ----------------------------------------------------------------------------------------------------- 11 Pd 1 8.912525172170656e-01 8.912525172131450e-01 3.92053e-12 1.80283e-10 2 -1.111658229759429e-01 -1.111658230273468e-01 5.14039e-11 3.94180e-10 3 1.311772681512210e+00 1.311772681554482e+00 4.22720e-11 6.30480e-11 ----------------------------------------------------------------------------------------------------- 12 Pd 1 6.133135586739471e-01 6.133135586601075e-01 1.38396e-11 1.34878e-10 2 1.875880123789088e-01 1.875880123953857e-01 1.64769e-11 1.28176e-10 3 -3.875717032608612e-01 -3.875717032624630e-01 1.60183e-12 3.85842e-11 ----------------------------------------------------------------------------------------------------- 13 Pd 1 1.156364591235488e+00 1.156364591266562e+00 3.10743e-11 1.61122e-10 2 9.270749930013158e-01 9.270749929831330e-01 1.81828e-11 8.54226e-11 3 -7.582183320798463e-01 -7.582183320879237e-01 8.07732e-12 9.05014e-11 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -8.642488631298416e-01 -8.642488630796578e-01 5.01839e-11 1.44744e-10 2 -8.193608093191052e-01 -8.193608092988856e-01 2.02196e-11 7.82963e-11 3 7.780903879415765e-01 7.780903879333383e-01 8.23819e-12 1.59947e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 5.483888790245847e-01 5.483888790499444e-01 2.53597e-11 8.26580e-11 2 6.380095953024195e-01 6.380095953049326e-01 2.51310e-12 1.92563e-10 3 3.859521191761182e-01 3.859521191461671e-01 2.99511e-11 4.65877e-11 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -2.719917872208799e-01 -2.719917872789099e-01 5.80300e-11 1.11751e-10 2 -4.805590618137546e-01 -4.805590617978872e-01 1.58674e-11 1.03720e-10 3 2.831052580331807e-01 2.831052580164249e-01 1.67558e-11 1.74312e-09 * ----------------------------------------------------------------------------------------------------- 17 Pd 1 1.345672345305077e+00 1.345672345307066e+00 1.98974e-12 2.76027e-10 2 1.265267572183514e+00 1.265267572245930e+00 6.24154e-11 5.90410e-11 3 -3.006578441928813e-01 -3.006578441984921e-01 5.61085e-12 1.61408e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.254114432579959e+00 -1.254114432581047e+00 1.08802e-12 2.89570e-09 * 2 -3.586460819923175e-01 -3.586460820066085e-01 1.42910e-11 1.41151e-10 3 -6.260621048355779e-01 -6.260621048533473e-01 1.77695e-11 8.98001e-11 ----------------------------------------------------------------------------------------------------- 19 Pd 1 1.553007036985069e-01 1.553007037380772e-01 3.95703e-11 1.15283e-09 * 2 9.082792409418552e-01 9.082792409658562e-01 2.40010e-11 5.33415e-10 3 -1.203063181437906e+00 -1.203063181436348e+00 1.55764e-12 8.20193e-11 ----------------------------------------------------------------------------------------------------- 20 Pd 1 1.347860129517739e+00 1.347860129502073e+00 1.56664e-11 6.79967e-11 2 4.728584974856987e-01 4.728584975001629e-01 1.44642e-11 2.06016e-10 3 -1.222120762780654e+00 -1.222120762760603e+00 2.00511e-11 1.08873e-10 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -4.738985949047075e-01 -4.738985948382305e-01 6.64770e-11 4.01726e-10 2 7.210868885981393e-01 7.210868885862326e-01 1.19067e-11 8.47258e-11 3 -4.166637617503979e-01 -4.166637617503812e-01 1.67089e-14 2.56684e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.412172330751742e+00 1.412172330718982e+00 3.27596e-11 1.72442e-10 2 -1.300878332832226e+00 -1.300878332778256e+00 5.39702e-11 2.83682e-11 3 3.821109533996844e-01 3.821109533772715e-01 2.24129e-11 3.50200e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -8.717656882008972e-01 -8.717656882072161e-01 6.31895e-12 2.83588e-10 2 1.036194699495914e+00 1.036194699498217e+00 2.30327e-12 6.37042e-10 3 -6.591226109786327e-01 -6.591226110104893e-01 3.18566e-11 1.64402e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 5.496655704794056e-01 5.496655704970875e-01 1.76820e-11 1.33687e-10 2 -7.470007489114263e-01 -7.470007488530029e-01 5.84234e-11 1.87170e-10 3 -4.235082337000197e-01 -4.235082336804541e-01 1.95656e-11 3.18788e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 8.809507446977667e-01 8.809507447157977e-01 1.80310e-11 3.90861e-11 2 -1.127060134068637e+00 -1.127060134071716e+00 3.07931e-12 1.62717e-10 3 7.075359452903800e-01 7.075359452834918e-01 6.88816e-12 1.41027e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -6.710016362111776e-02 -6.710016363043848e-02 9.32072e-12 2.75718e-10 2 -1.124877491866892e+00 -1.124877491873809e+00 6.91713e-12 1.24325e-09 * 3 -7.384389018772888e-01 -7.384389018825065e-01 5.21772e-12 6.50751e-11 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -7.099037515955960e-01 -7.099037516639440e-01 6.83480e-11 8.10667e-10 2 7.922652737198064e-01 7.922652734778147e-01 2.41992e-10 9.40414e-11 3 -8.335739164549498e-01 -8.335739164966108e-01 4.16610e-11 2.06947e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 9.257983830948920e-01 9.257983830612542e-01 3.36379e-11 2.39133e-10 2 -8.183288171170214e-01 -8.183288170743760e-01 4.26454e-11 3.24773e-10 3 -6.737674698039302e-01 -6.737674699339743e-01 1.30044e-10 3.19705e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -1.583239491810855e+00 -1.583239491871386e+00 6.05318e-11 4.57154e-10 2 2.274421479146433e+00 2.274421479172503e+00 2.60698e-11 1.21956e-09 * 3 1.917920045632367e-01 1.917920045020745e-01 6.11622e-11 1.27083e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -1.289959052554533e+00 -1.289959052538536e+00 1.59968e-11 1.79276e-10 2 -1.203357964687324e+00 -1.203357964676838e+00 1.04852e-11 2.31854e-10 3 -2.696350999059637e-01 -2.696350998882890e-01 1.76748e-11 2.33895e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -4.890078055762293e-01 -4.890078055595034e-01 1.67260e-11 1.41016e-10 2 3.345365007439146e-01 3.345365007059813e-01 3.79332e-11 3.36184e-10 3 -1.410090249989852e-01 -1.410090250025221e-01 3.53687e-12 1.39659e-09 * ----------------------------------------------------------------------------------------------------- 32 Pd 1 3.276744254604496e-01 3.276744254682060e-01 7.75646e-12 3.65639e-10 2 -1.385956199511010e+00 -1.385956199498097e+00 1.29134e-11 8.00118e-11 3 -6.157224908990769e-01 -6.157224908841596e-01 1.49173e-11 2.47910e-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 = 11, direction = 2: |F_model - F_numer| error = ----------------------- = 4.62407e-10 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 = Ag H Pd | a0 = 3.64134968969 | (Configuration in file "config-AgHPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.086022276439081e-01 -1.086022276388192e-01 5.08892e-12 6.26015e-11 2 1.160553200813123e-01 1.160553200802475e-01 1.06480e-12 3.34572e-11 3 2.899631332441802e-01 2.899631332301567e-01 1.40235e-11 6.49930e-12 ----------------------------------------------------------------------------------------------------- 2 H 1 4.224007856694205e-01 4.224007856655101e-01 3.91032e-12 5.89065e-11 2 6.114331459998217e-01 6.114331459736120e-01 2.62097e-11 2.30683e-10 3 2.632920497632059e-01 2.632920497629231e-01 2.82774e-13 1.04117e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 -2.348427071349408e+00 -2.348427071364013e+00 1.46057e-11 5.79341e-11 2 -1.879080747991079e+00 -1.879080747907414e+00 8.36651e-11 1.66964e-10 3 1.110018021045265e+00 1.110018021064074e+00 1.88090e-11 1.74008e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 1.590372452419440e-01 1.590372452291508e-01 1.27932e-11 1.12917e-09 * 2 5.541418194891390e-01 5.541418194779045e-01 1.12345e-11 2.33336e-10 3 -1.188518717800082e-01 -1.188518717712784e-01 8.72977e-12 5.23891e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 -8.527925571736488e-01 -8.527925571785180e-01 4.86922e-12 1.40970e-10 2 -2.177525475141047e+00 -2.177525475158490e+00 1.74438e-11 1.34078e-10 3 -4.182675263009870e+00 -4.182675262986931e+00 2.29381e-11 1.25175e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 8.063788719174879e-01 8.063788719215061e-01 4.01823e-12 1.56903e-10 2 -7.051908937246770e-01 -7.051908937141479e-01 1.05291e-11 6.83150e-11 3 -7.577732608726264e-01 -7.577732608761869e-01 3.56049e-12 1.45365e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 3.480102390588239e+00 3.480102390580704e+00 7.53531e-12 1.13860e-10 2 -1.061359685982677e+00 -1.061359685971140e+00 1.15368e-11 5.47942e-11 3 2.732739899441278e+00 2.732739899423741e+00 1.75371e-11 3.22626e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -3.441034804172363e+00 -3.441034804201757e+00 2.93947e-11 2.24385e-10 2 1.946457260536816e+00 1.946457260537717e+00 9.01723e-13 2.52645e-10 3 1.613557103267137e+00 1.613557103297247e+00 3.01104e-11 1.65543e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 -9.642245562239132e-02 -9.642245556955739e-02 5.28339e-11 2.49929e-10 2 -2.139826409586133e-01 -2.139826409573554e-01 1.25785e-12 6.72463e-11 3 2.392427069924799e-01 2.392427070127689e-01 2.02890e-11 1.65698e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 6.432434568823825e-01 6.432434568636753e-01 1.87071e-11 7.49721e-10 2 3.003841103539928e-01 3.003841103792262e-01 2.52335e-11 1.23584e-10 3 -3.088824633622717e-01 -3.088824633720134e-01 9.74176e-12 3.03934e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 1.181769777064138e+00 1.181769777059522e+00 4.61542e-12 1.59258e-10 2 -1.092098146305829e+00 -1.092098146284660e+00 2.11693e-11 4.11438e-11 3 9.948721168469098e-01 9.948721168493118e-01 2.40197e-12 5.92491e-11 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -8.410925066735880e-02 -8.410925068944462e-02 2.20858e-11 9.07835e-11 2 -4.479104174477105e-01 -4.479104174610762e-01 1.33656e-11 1.07558e-10 3 -5.961678120158276e-01 -5.961678120113071e-01 4.52050e-12 3.53628e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -4.138668088019482e+00 -4.138668088077762e+00 5.82796e-11 7.08216e-11 2 -1.912843867349659e-01 -1.912843867510730e-01 1.61071e-11 2.22156e-09 * 3 -2.299081377949881e+00 -2.299081377971906e+00 2.20246e-11 1.91465e-11 ----------------------------------------------------------------------------------------------------- 14 Ag 1 4.005963939143498e+00 4.005963939150173e+00 6.67466e-12 1.01637e-10 2 1.337380379063749e+00 1.337380379018942e+00 4.48068e-11 2.13572e-08 * 3 -3.599295227673447e+00 -3.599295227659808e+00 1.36393e-11 1.09585e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 4.844453154957355e+00 4.844453154960776e+00 3.42126e-12 3.29758e-09 * 2 1.799833652917184e+00 1.799833652909574e+00 7.61036e-12 9.70298e-10 3 2.703089838897457e+00 2.703089838810252e+00 8.72049e-11 6.41096e-11 ----------------------------------------------------------------------------------------------------- 16 Ag 1 -4.410215524277821e+00 -4.410215524261298e+00 1.65228e-11 1.47076e-10 2 1.112764361955969e+00 1.112764361982119e+00 2.61504e-11 1.25108e-10 3 3.927389565363026e+00 3.927389565394659e+00 3.16325e-11 1.04593e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 7.457321669892363e-01 7.457321669930450e-01 3.80873e-12 2.21416e-11 2 3.092798397847732e-01 3.092798397563815e-01 2.83917e-11 3.44936e-10 3 -5.544670243412442e-01 -5.544670243181891e-01 2.30551e-11 1.96211e-09 * ----------------------------------------------------------------------------------------------------- 18 Pd 1 -2.283795111425634e+00 -2.283795111565934e+00 1.40300e-10 5.78272e-10 2 -1.580397922571283e-01 -1.580397923611297e-01 1.04001e-10 2.01198e-10 3 -3.988787251720754e+00 -3.988787251721151e+00 3.96572e-13 5.68897e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -3.500816533090526e-01 -3.500816533186735e-01 9.62092e-12 3.50514e-10 2 -3.061881721453314e+00 -3.061881721451061e+00 2.25286e-12 5.06520e-10 3 1.302370301794574e+00 1.302370301755444e+00 3.91291e-11 5.78633e-11 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -1.453991823201501e+00 -1.453991823182689e+00 1.88121e-11 7.69051e-11 2 1.646106247396758e+00 1.646106247384292e+00 1.24663e-11 6.43965e-11 3 1.840543596305850e-01 1.840543596268672e-01 3.71783e-12 1.31301e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 -7.453087251782781e-01 -7.453087252207689e-01 4.24908e-11 2.63241e-09 * 2 8.510429499982570e-01 8.510429500235048e-01 2.52478e-11 3.61625e-11 3 2.808306049646883e-01 2.808306049137570e-01 5.09313e-11 3.24905e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -5.707984832825148e-01 -5.707984832321149e-01 5.03999e-11 3.26259e-10 2 9.182310391630680e-02 9.182310389131580e-02 2.49910e-11 2.45619e-10 3 5.056141014245820e-01 5.056141014291446e-01 4.56268e-12 2.86210e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -5.011354014576223e-01 -5.011354014666529e-01 9.03067e-12 1.90660e-11 2 5.619034398329814e-01 5.619034398338080e-01 8.26561e-13 3.26473e-10 3 -2.561308830734435e-01 -2.561308830587763e-01 1.46672e-11 2.00446e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 4.134512828740432e+00 4.134512828760151e+00 1.97193e-11 3.06681e-10 2 9.348465979139123e-02 9.348465978666444e-02 4.72679e-12 3.73952e-10 3 1.009244126543394e+00 1.009244126575823e+00 3.24294e-11 1.46055e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 3.697163107861046e-01 3.697163107814871e-01 4.61747e-12 3.96153e-11 2 1.201468991370248e-02 1.201468991662200e-02 2.91952e-12 8.12325e-10 3 7.689667481244077e-01 7.689667481191148e-01 5.29288e-12 2.10126e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -3.818306947067812e-01 -3.818306947037020e-01 3.07926e-12 3.67680e-10 2 4.876164060390357e-01 4.876164060687393e-01 2.97037e-11 4.10318e-10 3 -7.050629683159882e-01 -7.050629682960802e-01 1.99081e-11 1.97307e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -1.939216199207848e+00 -1.939216199119134e+00 8.87146e-11 3.10631e-10 2 -4.894658479669066e-01 -4.894658479552387e-01 1.16678e-11 1.31153e-10 3 1.877205118229661e+00 1.877205118273079e+00 4.34184e-11 7.69389e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 1.096608182480854e+00 1.096608182479493e+00 1.36113e-12 1.06676e-10 2 -5.735012098077725e-01 -5.735012098130075e-01 5.23492e-12 5.93031e-11 3 -7.204466625048597e-01 -7.204466625050108e-01 1.51101e-13 9.87980e-11 ----------------------------------------------------------------------------------------------------- 29 Pd 1 2.451314888020337e+00 2.451314887906745e+00 1.13592e-10 1.65458e-09 * 2 1.518585097902756e+00 1.518585097834627e+00 6.81293e-11 2.12707e-10 3 -9.356569586722274e-01 -9.356569587536121e-01 8.13847e-11 4.43819e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -9.511401932653942e-01 -9.511401932117407e-01 5.36535e-11 5.12403e-10 2 -1.141946599370211e+00 -1.141946599382949e+00 1.27376e-11 9.46265e-11 3 4.592142502258617e-01 4.592142502251146e-01 7.47014e-13 4.47040e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -9.037341346085346e-01 -9.037341346004123e-01 8.12228e-12 4.16379e-11 2 3.800094203328307e-01 3.800094203061109e-01 2.67198e-11 1.57065e-10 3 -8.916782014063723e-01 -8.916782014055100e-01 8.62310e-13 1.80359e-07 * ----------------------------------------------------------------------------------------------------- 32 Pd 1 1.220070400088110e+00 1.220070400080684e+00 7.42628e-12 1.79643e-10 2 -5.370483401648463e-01 -5.370483401494248e-01 1.54214e-11 2.83046e-10 3 -3.467068190998718e-01 -3.467068190591697e-01 4.07021e-11 1.16248e-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 = 18, direction = 2: |F_model - F_numer| error = ----------------------- = 6.58071e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.87271e-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 1.87271e-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.