!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 Supported species : 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 = H | a0 = 3.257974624633789 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -3.150437669128055e-01 -3.150437669134086e-01 6.03073e-13 6.75240e-10 2 -5.364206109204911e-01 -5.364206109237883e-01 3.29725e-12 1.88126e-11 3 -9.056124259154190e-01 -9.056124259259372e-01 1.05181e-11 5.45621e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -1.232088744086143e+00 -1.232088744078838e+00 7.30438e-12 1.14546e-08 * 2 2.543258504620078e+00 2.543258504618660e+00 1.41842e-12 8.11999e-11 3 -5.651156166125969e-01 -5.651156166162956e-01 3.69871e-12 5.68567e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 3.369703787610721e-01 3.369703787699850e-01 8.91287e-12 8.54420e-11 2 -8.675030983507632e-01 -8.675030982941777e-01 5.65855e-11 3.64389e-10 3 1.221230568162709e+00 1.221230568125918e+00 3.67915e-11 2.01865e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 -1.443596207245733e-01 -1.443596207658077e-01 4.12345e-11 1.23219e-10 2 1.027460185509275e+00 1.027460185512612e+00 3.33711e-12 1.57729e-11 3 5.918144415745960e-01 5.918144415779740e-01 3.37808e-12 2.04465e-11 ----------------------------------------------------------------------------------------------------- 5 H 1 1.959661216256897e+00 1.959661216223729e+00 3.31684e-11 2.87275e-11 2 -1.862242821220459e+00 -1.862242821256057e+00 3.55980e-11 2.68499e-11 3 -2.590593255025326e-01 -2.590593254851227e-01 1.74099e-11 1.62285e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 3.780656854362787e-01 3.780656854543220e-01 1.80432e-11 3.05063e-10 2 5.519886956629680e-01 5.519886956517832e-01 1.11848e-11 1.40939e-10 3 -1.003144432527054e+00 -1.003144432547676e+00 2.06222e-11 1.84253e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 3.807918636823661e-01 3.807918636759422e-01 6.42386e-12 1.74999e-09 * 2 -3.210076266325644e+00 -3.210076266328684e+00 3.04023e-12 5.24878e-11 3 -2.669614044353129e+00 -2.669614044380374e+00 2.72444e-11 3.76223e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 -2.089201776399188e+00 -2.089201776352688e+00 4.64992e-11 1.21609e-10 2 -1.114770607538359e+00 -1.114770607508121e+00 3.02371e-11 1.28526e-10 3 1.407412583504585e+00 1.407412583510360e+00 5.77449e-12 2.94251e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 -1.370523579030986e-01 -1.370523580230054e-01 1.19907e-10 3.46336e-10 2 -1.058624692863684e+00 -1.058624692849429e+00 1.42559e-11 1.91116e-11 3 -6.610493339464122e-01 -6.610493339463921e-01 2.00950e-14 3.73324e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.164014949709486e-01 -1.164014949774528e-01 6.50419e-12 2.50232e-10 2 8.600474767388216e-01 8.600474767381642e-01 6.57474e-13 9.42879e-11 3 -1.892315865478515e+00 -1.892315865467284e+00 1.12312e-11 3.08544e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 3.427784685777667e-01 3.427784685701397e-01 7.62701e-12 7.39572e-09 * 2 -1.784084995086080e+00 -1.784084995092874e+00 6.79412e-12 7.68847e-11 3 -3.495449873125753e-02 -3.495449874607603e-02 1.48185e-11 8.72881e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 -9.322471978741169e-01 -9.322471978815382e-01 7.42129e-12 1.50362e-10 2 1.574716303596466e+00 1.574716303667711e+00 7.12441e-11 4.23132e-10 3 7.082249442858157e-01 7.082249442928179e-01 7.00218e-12 2.23820e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 -1.468208465991826e+00 -1.468208465984088e+00 7.73803e-12 2.14942e-10 2 -1.209192452220096e+00 -1.209192452203595e+00 1.65006e-11 2.28429e-10 3 -4.101079406886399e+00 -4.101079406937012e+00 5.06137e-11 7.45116e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 2.038501067257131e-01 2.038501067276285e-01 1.91536e-12 1.29759e-10 2 5.709307512500766e-01 5.709307512496675e-01 4.09117e-13 2.72794e-11 3 -1.339057611154285e-01 -1.339057611145898e-01 8.38718e-13 4.52728e-09 * ----------------------------------------------------------------------------------------------------- 15 H 1 3.576102897225112e+00 3.576102897225672e+00 5.59996e-13 5.46008e-11 2 -8.282087016129571e-01 -8.282087016308061e-01 1.78489e-11 1.11833e-09 * 3 1.404277916512113e+00 1.404277916517695e+00 5.58154e-12 5.10973e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 5.129804828294006e-01 5.129804828203435e-01 9.05709e-12 9.56474e-11 2 2.677231518077702e+00 2.677231518063340e+00 1.43618e-11 3.27929e-08 * 3 1.396831353681216e+00 1.396831353682582e+00 1.36602e-12 7.98138e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 -7.151715569409963e-01 -7.151715569160112e-01 2.49851e-11 2.72401e-10 2 -8.294032454620490e-01 -8.294032454616750e-01 3.74034e-13 9.84249e-11 3 -1.334269567746125e+00 -1.334269567746818e+00 6.92335e-13 1.73477e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 7.232026391386808e-01 7.232026391396952e-01 1.01441e-12 1.57062e-10 2 1.540192633540056e+00 1.540192633536980e+00 3.07576e-12 5.93787e-11 3 7.529694723206698e-02 7.529694723417796e-02 2.11098e-12 5.70862e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 7.129527611742762e-01 7.129527611891709e-01 1.48948e-11 8.31314e-10 2 -6.187362463047544e-01 -6.187362462945890e-01 1.01654e-11 9.61081e-11 3 3.625520035943736e-01 3.625520036149391e-01 2.05654e-11 1.50455e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 1.563272585260572e-02 1.563272585196629e-02 6.39426e-13 1.45208e-10 2 1.501729211844579e+00 1.501729211862378e+00 1.77987e-11 2.61959e-06 * 3 6.921551345533602e-01 6.921551345357998e-01 1.75604e-11 2.32478e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 -2.205580898212325e+00 -2.205580898219983e+00 7.65743e-12 3.30030e-10 2 -5.285912058286331e-01 -5.285912058265175e-01 2.11553e-12 6.60213e-11 3 5.730404876609646e-02 5.730404875881659e-02 7.27987e-12 9.20133e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 1.054300076580427e+00 1.054300076574041e+00 6.38600e-12 2.82778e-11 2 3.498740859565680e+00 3.498740859553212e+00 1.24678e-11 1.68853e-10 3 1.979507395061385e+00 1.979507395060322e+00 1.06248e-12 1.36823e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 3.532930445436554e-01 3.532930445625270e-01 1.88716e-11 6.70250e-11 2 -3.532677625280141e-02 -3.532677625024828e-02 2.55313e-12 6.11585e-11 3 8.716784151554612e-01 8.716784151549255e-01 5.35683e-13 4.33668e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 1.857244676016064e-01 1.857244676000770e-01 1.52939e-12 5.15200e-11 2 7.209495190035042e-01 7.209495189953884e-01 8.11584e-12 4.01177e-11 3 -7.492102606767143e-02 -7.492102615732750e-02 8.96561e-11 2.04346e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -1.053930238083430e+00 -1.053930238064163e+00 1.92673e-11 2.86613e-10 2 -1.238915281001263e+00 -1.238915280990627e+00 1.06364e-11 8.70748e-11 3 1.350458811010757e+00 1.350458810973486e+00 3.72713e-11 2.57266e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -5.688635433815058e-01 -5.688635433862442e-01 4.73843e-12 1.56268e-09 * 2 1.330124756438018e+00 1.330124756572228e+00 1.34210e-10 6.68823e-10 3 -1.245549910323540e+00 -1.245549910305713e+00 1.78269e-11 7.89260e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 1.551384748419999e+00 1.551384748457231e+00 3.72322e-11 6.81755e-11 2 -3.927782995403180e+00 -3.927782995412396e+00 9.21618e-12 2.47164e-10 3 5.244800800891352e-01 5.244800800462565e-01 4.28787e-11 1.39789e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 -2.417318264063861e+00 -2.417318264063816e+00 4.52971e-14 1.93001e-11 2 2.127829486342937e+00 2.127829486350625e+00 7.68852e-12 2.13829e-10 3 -3.731665280077166e-02 -3.731665281209602e-02 1.13244e-11 6.82336e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 -1.386669674965795e+00 -1.386669674959710e+00 6.08535e-12 3.60831e-11 2 -2.184407354071700e+00 -2.184407354056817e+00 1.48828e-11 5.36318e-11 3 3.659930409986931e-01 3.659930409993563e-01 6.63136e-13 3.21748e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 6.640362665463149e-01 6.640362665462983e-01 1.65423e-14 1.93938e-11 2 1.469359766097312e+00 1.469359766099467e+00 2.15472e-12 4.15650e-11 3 2.178912033427415e-01 2.178912033380753e-01 4.66613e-12 1.67972e-09 * ----------------------------------------------------------------------------------------------------- 31 H 1 1.094480335701420e+00 1.094480335718385e+00 1.69653e-11 1.31626e-10 2 -1.326676629094315e+00 -1.326676629146151e+00 5.18363e-11 9.23568e-11 3 7.653543889262238e-01 7.653543888819828e-01 4.42409e-11 4.55468e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 7.359294354570234e-01 7.359294354232879e-01 3.37355e-11 1.58551e-10 2 1.166404311269754e+00 1.166404311277331e+00 7.57638e-12 1.84407e-10 3 9.254445915555252e-01 9.254445915441791e-01 1.13460e-11 5.10985e-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 = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 1.19667e-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 = Pd | a0 = 3.884858894348147 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 8.684879337733953e-01 8.684879338147851e-01 4.13898e-11 1.35570e-09 2 6.544852753153237e-01 6.544852753694324e-01 5.41086e-11 5.76994e-11 3 5.888580783651880e-01 5.888580783601027e-01 5.08527e-12 9.40798e-08 * ----------------------------------------------------------------------------------------------------- 2 Pd 1 6.038581282767910e-01 6.038581282739257e-01 2.86526e-12 1.39507e-10 2 -1.772304599555570e-01 -1.772304599357258e-01 1.98312e-11 1.95697e-10 3 7.823956017022158e-01 7.823956017181645e-01 1.59487e-11 1.50077e-10 ----------------------------------------------------------------------------------------------------- 3 Pd 1 4.000084170340220e-01 4.000084170548124e-01 2.07905e-11 6.72881e-11 2 1.109500094085114e+00 1.109500094088703e+00 3.58891e-12 2.01924e-09 * 3 2.544552379951589e-01 2.544552379745121e-01 2.06468e-11 1.24603e-10 ----------------------------------------------------------------------------------------------------- 4 Pd 1 1.015813604540400e+00 1.015813604482719e+00 5.76812e-11 1.04097e-09 2 6.421382795321526e-01 6.421382794683922e-01 6.37604e-11 4.48789e-10 3 7.473921097993146e-01 7.473921097890567e-01 1.02579e-11 4.73009e-11 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -8.598394225983047e-01 -8.598394225920591e-01 6.24556e-12 1.03233e-10 2 1.395111176321893e+00 1.395111176289086e+00 3.28073e-11 3.39820e-10 3 8.183468652105350e-01 8.183468652018414e-01 8.69360e-12 8.08951e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -1.189424002776449e+00 -1.189424002744512e+00 3.19369e-11 1.75240e-10 2 4.681821044424970e-01 4.681821044394343e-01 3.06272e-12 2.44917e-10 3 1.376046931039147e+00 1.376046931013158e+00 2.59888e-11 2.50140e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -9.451119591167406e-01 -9.451119591108882e-01 5.85243e-12 5.31599e-10 2 1.384151731407008e+00 1.384151731417484e+00 1.04761e-11 2.04954e-10 3 8.140546992592068e-01 8.140546992978075e-01 3.86007e-11 1.19844e-10 ----------------------------------------------------------------------------------------------------- 8 Pd 1 8.494678612882561e-01 8.494678614242207e-01 1.35965e-10 1.31333e-09 2 -1.014432165555954e+00 -1.014432165574485e+00 1.85314e-11 5.69921e-10 3 -2.711502106655465e-01 -2.711502106598047e-01 5.74185e-12 2.44124e-10 ----------------------------------------------------------------------------------------------------- 9 Pd 1 1.183589359492148e+00 1.183589359524103e+00 3.19551e-11 2.99059e-10 2 -2.713870153850528e-01 -2.713870154049743e-01 1.99215e-11 1.19625e-10 3 1.280834802566679e+00 1.280834802547985e+00 1.86942e-11 1.31174e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 1.017055466214528e-01 1.017055467487723e-01 1.27320e-10 3.88433e-05 * 2 -9.162779837448222e-01 -9.162779837748340e-01 3.00119e-11 5.24985e-05 * 3 9.190138331317920e-01 9.190138331445183e-01 1.27264e-11 1.72297e-10 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -8.452816665599474e-01 -8.452816665465855e-01 1.33619e-11 2.30145e-10 2 7.873614878267048e-01 7.873614878699012e-01 4.31964e-11 6.01583e-10 3 1.097642356416241e+00 1.097642356438649e+00 2.24074e-11 1.87727e-09 ----------------------------------------------------------------------------------------------------- 12 Pd 1 1.266485929475888e+00 1.266485929486181e+00 1.02927e-11 3.63410e-10 2 -1.401579195050545e+00 -1.401579195027165e+00 2.33802e-11 5.43308e-11 3 4.192521471223347e-01 4.192521471072529e-01 1.50818e-11 4.84049e-11 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -1.612452520083074e-04 -1.612452850659739e-04 3.30577e-11 6.16640e-11 2 -3.635231957599384e-01 -3.635231957514899e-01 8.44846e-12 5.71162e-10 3 1.030137572808425e+00 1.030137572913667e+00 1.05241e-10 3.35209e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -8.601161715828696e-01 -8.601161715949913e-01 1.21217e-11 1.24792e-10 2 -6.403626746858161e-01 -6.403626746822247e-01 3.59135e-12 1.20923e-09 3 5.276292247692203e-01 5.276292247681957e-01 1.02451e-12 3.67704e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 -8.826743344501639e-01 -8.826743344102359e-01 3.99279e-11 2.50637e-10 2 -1.099331293426996e+00 -1.099331293451278e+00 2.42819e-11 1.87035e-10 3 4.308844586355561e-01 4.308844586202648e-01 1.52914e-11 1.77375e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -8.786442486276140e-01 -8.786442484944633e-01 1.33151e-10 3.10498e-10 2 -6.039227347402885e-01 -6.039227348347045e-01 9.44160e-11 2.93637e-10 3 3.714259091265797e-01 3.714259091348679e-01 8.28820e-12 3.55750e-11 ----------------------------------------------------------------------------------------------------- 17 Pd 1 2.269164925703496e-01 2.269164926368677e-01 6.65181e-11 1.57123e-10 2 -2.980569595844883e-01 -2.980569595758037e-01 8.68461e-12 4.31456e-11 3 -1.056537636799570e+00 -1.056537636778619e+00 2.09515e-11 6.65481e-11 ----------------------------------------------------------------------------------------------------- 18 Pd 1 1.683222626598952e+00 1.683222626608925e+00 9.97247e-12 1.02890e-09 2 1.611060960572996e+00 1.611060960559436e+00 1.35598e-11 5.58796e-10 3 -1.108685829859280e+00 -1.108685829874628e+00 1.53488e-11 2.70617e-10 ----------------------------------------------------------------------------------------------------- 19 Pd 1 2.445480088094479e-01 2.445480088094447e-01 3.24740e-15 1.05831e-10 2 8.989312725038811e-01 8.989312724578884e-01 4.59927e-11 1.69667e-09 3 -4.393765074806643e-01 -4.393765074905768e-01 9.91257e-12 1.15198e-10 ----------------------------------------------------------------------------------------------------- 20 Pd 1 2.740275468270042e-01 2.740275468200523e-01 6.95194e-12 8.62084e-10 2 1.166581811737351e+00 1.166581811726384e+00 1.09672e-11 4.63809e-11 3 2.792608219254616e-01 2.792608219371804e-01 1.17188e-11 3.56148e-09 * ----------------------------------------------------------------------------------------------------- 21 Pd 1 1.972656407315130e-01 1.972656407152256e-01 1.62874e-11 4.25820e-09 * 2 1.320731565620460e+00 1.320731565628026e+00 7.56639e-12 2.86780e-10 3 -7.820211084521115e-01 -7.820211084354216e-01 1.66899e-11 1.04154e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 -9.521750649423091e-01 -9.521750649342212e-01 8.08786e-12 1.61222e-09 2 3.242896631672499e-01 3.242896631522644e-01 1.49856e-11 7.77627e-11 3 -8.330173718727374e-01 -8.330173718300532e-01 4.26842e-11 1.94439e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -9.979546458972450e-01 -9.979546458997348e-01 2.48979e-12 9.35161e-11 2 6.391045525510881e-01 6.391045525599864e-01 8.89833e-12 4.23637e-10 3 -6.866793909801415e-01 -6.866793909864165e-01 6.27498e-12 1.61460e-12 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -7.058573721737064e-01 -7.058573721897616e-01 1.60553e-11 1.89538e-10 2 3.311214085912603e-01 3.311214086137154e-01 2.24550e-11 2.33612e-10 3 -1.288449873677092e+00 -1.288449873709085e+00 3.19922e-11 2.54097e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 1.466962481438072e+00 1.466962481442318e+00 4.24594e-12 6.59481e-11 2 -5.508577410310040e-01 -5.508577410057853e-01 2.52187e-11 1.41167e-07 * 3 -5.650420164015429e-01 -5.650420163891643e-01 1.23787e-11 1.67430e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 3.874538839657694e-01 3.874538839876756e-01 2.19062e-11 6.14869e-10 2 -1.627243163211428e+00 -1.627243163253055e+00 4.16267e-11 8.28581e-10 3 -5.309037641203349e-01 -5.309037641084274e-01 1.19075e-11 1.27010e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 5.882792385873054e-01 5.882792386282703e-01 4.09649e-11 9.42144e-10 2 -5.928094702593023e-01 -5.928094702043162e-01 5.49861e-11 3.65150e-10 3 -1.376254101325992e+00 -1.376254101329802e+00 3.81006e-12 3.87716e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 9.097696147917484e-01 9.097696148194587e-01 2.77103e-11 1.19565e-10 2 -5.581436397257431e-01 -5.581436397192530e-01 6.49014e-12 5.78022e-11 3 -7.753229864552282e-01 -7.753229864508221e-01 4.40614e-12 1.34057e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -4.007938234132348e-01 -4.007938234336361e-01 2.04013e-11 3.34072e-10 2 -6.140991833958445e-02 -6.140991835306164e-02 1.34772e-11 1.78207e-10 3 5.667446593840618e-01 5.667446595081546e-01 1.24093e-10 3.82405e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -1.213797888246220e+00 -1.213797888371626e+00 1.25406e-10 1.27054e-09 2 -1.161757128043719e+00 -1.161757128061090e+00 1.73717e-11 2.62415e-10 3 1.410980765377740e-02 1.410980773111240e-02 7.73350e-11 1.65862e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -1.323219391710786e+00 -1.323219391691176e+00 1.96101e-11 2.11389e-11 2 -2.090662602317547e-01 -2.090662601781399e-01 5.36148e-11 2.49568e-11 3 -1.202959301592151e+00 -1.202959301566682e+00 2.54687e-11 3.03260e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -2.128110774749177e-01 -2.128110774478410e-01 2.70767e-11 1.44607e-10 2 -1.185360384942983e+00 -1.185360384939599e+00 3.38463e-12 6.75739e-11 3 -1.402085017228504e+00 -1.402085017281764e+00 5.32605e-11 1.44622e-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 = 13, direction = 1: |F_model - F_numer| error = ----------------------- = 2.05015e-07 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 = H Pd | a0 = 3.5671504434271455 | (Configuration in file "config-HPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 8.669525449307142e-01 8.669525449440962e-01 1.33821e-11 8.16974e-11 2 1.101236845202248e+00 1.101236845196312e+00 5.93547e-12 5.75783e-10 3 1.124496100654825e+00 1.124496100654144e+00 6.81233e-13 4.69502e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 9.285074279595045e-01 9.285074279689055e-01 9.40104e-12 3.19910e-09 * 2 -2.207423032065270e-01 -2.207423032160344e-01 9.50731e-12 1.64416e-10 3 6.183863302995263e-01 6.183863302997799e-01 2.53575e-13 2.26249e-11 ----------------------------------------------------------------------------------------------------- 3 Pd 1 2.658619876864876e-01 2.658619877285398e-01 4.20522e-11 2.81105e-10 2 1.243110380181920e+00 1.243110380197108e+00 1.51885e-11 3.43178e-10 3 7.004311003500659e-01 7.004311003516850e-01 1.61904e-12 2.48140e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 4.751728349608944e-01 4.751728349640290e-01 3.13460e-12 9.30863e-11 2 -5.862979504245359e-01 -5.862979504055049e-01 1.90310e-11 2.31718e-10 3 5.939080045743680e-01 5.939080045917648e-01 1.73969e-11 2.87474e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -1.084126453872955e+00 -1.084126453882150e+00 9.19553e-12 8.94935e-11 2 6.225147556058530e-01 6.225147556247759e-01 1.89229e-11 1.42507e-10 3 -2.490482687602916e-01 -2.490482687613308e-01 1.03920e-12 4.01632e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 5.615029475933027e-01 5.615029476008281e-01 7.52542e-12 9.29921e-11 2 9.225131436586370e-01 9.225131436414077e-01 1.72293e-11 3.73046e-11 3 -6.995204846561007e-01 -6.995204846574732e-01 1.37246e-12 3.73218e-11 ----------------------------------------------------------------------------------------------------- 7 Pd 1 1.053518613586610e+00 1.053518613579475e+00 7.13518e-12 5.67366e-11 2 -1.923820037771895e+00 -1.923820037731714e+00 4.01807e-11 4.74551e-10 3 1.870776974927977e+00 1.870776974924738e+00 3.23896e-12 8.19411e-11 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -2.790304818251769e+00 -2.790304818280331e+00 2.85620e-11 3.41620e-11 2 2.808042600763409e+00 2.808042600796726e+00 3.33173e-11 2.80659e-10 3 1.975257201861351e+00 1.975257201883032e+00 2.16813e-11 1.00511e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 6.662253470174764e-01 6.662253470455957e-01 2.81193e-11 1.90480e-11 2 2.312382275876913e-01 2.312382275982651e-01 1.05738e-11 1.96917e-11 3 3.453949263797281e-01 3.453949263876014e-01 7.87331e-12 4.84033e-11 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -7.256991487167845e-02 -7.256991487361972e-02 1.94127e-12 2.18500e-10 2 -1.294386375577143e+00 -1.294386375564175e+00 1.29681e-11 1.49589e-10 3 1.785978850699923e+00 1.785978850735982e+00 3.60596e-11 1.81097e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 4.194212262500124e-01 4.194212262344524e-01 1.55600e-11 2.59709e-10 2 7.126091914831012e-01 7.126091915065842e-01 2.34830e-11 5.78938e-11 3 -6.851495952931242e-01 -6.851495952948222e-01 1.69798e-12 1.77531e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 7.778825230532231e-02 7.778825232234073e-02 1.70184e-11 7.91203e-11 2 -6.934871071455784e-01 -6.934871071484701e-01 2.89169e-12 1.87695e-10 3 -1.996923661025256e-01 -1.996923661038623e-01 1.33671e-12 3.49047e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -3.127688599000704e-01 -3.127688599008035e-01 7.33080e-13 4.38607e-11 2 4.590395589843638e-01 4.590395589644274e-01 1.99364e-11 5.71835e-10 3 1.163321043390189e+00 1.163321043394511e+00 4.32143e-12 7.37228e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -7.478503198701486e-01 -7.478503198774594e-01 7.31082e-12 6.33676e-11 2 -8.001749012758119e-01 -8.001749012833409e-01 7.52898e-12 1.05940e-10 3 3.335817302296069e-01 3.335817302159526e-01 1.36543e-11 2.08249e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 -4.319151582908018e-01 -4.319151582743613e-01 1.64405e-11 1.31045e-11 2 -5.248599916899024e-01 -5.248599917069587e-01 1.70564e-11 1.05206e-11 3 -2.711181887103783e-03 -2.711181910000230e-03 2.28964e-11 2.69815e-08 * ----------------------------------------------------------------------------------------------------- 16 H 1 -1.295375989693950e-01 -1.295375989607348e-01 8.66021e-12 8.92177e-11 2 -1.340728414138529e-01 -1.340728414161977e-01 2.34476e-12 2.85833e-11 3 4.945914909757613e-01 4.945914909566629e-01 1.90984e-11 2.48989e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 1.213772241601345e+00 1.213772241660840e+00 5.94955e-11 4.90079e-11 2 1.428814920530027e+00 1.428814920527486e+00 2.54063e-12 7.05600e-11 3 -3.536657771461745e-01 -3.536657771626566e-01 1.64820e-11 1.30738e-09 * ----------------------------------------------------------------------------------------------------- 18 H 1 -3.454977676317502e-01 -3.454977676228155e-01 8.93463e-12 1.70723e-10 2 -3.440455172701385e-01 -3.440455172730300e-01 2.89152e-12 9.57637e-11 3 1.473391774841914e+00 1.473391774807111e+00 3.48028e-11 2.44914e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -3.176535835648674e-01 -3.176535835811644e-01 1.62970e-11 8.11867e-11 2 8.540810804793669e-01 8.540810804226089e-01 5.67580e-11 7.05725e-10 3 -6.990701345084852e-01 -6.990701345277374e-01 1.92522e-11 2.62907e-10 ----------------------------------------------------------------------------------------------------- 20 Pd 1 5.920071798829734e-01 5.920071798963268e-01 1.33534e-11 4.07363e-11 2 -5.790785250533383e-01 -5.790785250698025e-01 1.64642e-11 4.60669e-09 * 3 -1.182734239021584e+00 -1.182734239021004e+00 5.79981e-13 1.70399e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 -3.378950599102469e-01 -3.378950599097640e-01 4.82947e-13 9.38955e-11 2 7.480868430673870e-01 7.480868430797233e-01 1.23362e-11 2.06883e-10 3 -1.241542843685490e+00 -1.241542843712276e+00 2.67868e-11 7.86446e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 -8.577059990519911e-01 -8.577059991005755e-01 4.85845e-11 1.38843e-10 2 7.578953082573762e-01 7.578953083157168e-01 5.83407e-11 3.17222e-10 3 3.797425033861394e-01 3.797425033776967e-01 8.44275e-12 3.31705e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 -2.287735253711552e-01 -2.287735253658030e-01 5.35219e-12 2.26153e-11 2 2.594830505418820e-01 2.594830505382261e-01 3.65585e-12 9.59520e-09 * 3 -2.782601060997957e-01 -2.782601060990663e-01 7.29417e-13 4.69780e-12 ----------------------------------------------------------------------------------------------------- 24 H 1 -2.635635187433653e-01 -2.635635187322845e-01 1.10807e-11 3.64159e-11 2 9.099884185080335e-01 9.099884185304755e-01 2.24420e-11 1.08918e-09 3 -8.844411829255180e-01 -8.844411829257290e-01 2.11053e-13 1.07973e-09 ----------------------------------------------------------------------------------------------------- 25 Pd 1 2.160227980413667e+00 2.160227980417549e+00 3.88223e-12 4.96825e-11 2 -7.658903665293495e-01 -7.658903665328706e-01 3.52107e-12 8.07099e-11 3 -1.418795714912639e+00 -1.418795714911861e+00 7.78266e-13 5.46789e-09 * ----------------------------------------------------------------------------------------------------- 26 H 1 5.786691204926751e-02 5.786691202689966e-02 2.23679e-11 1.71305e-07 * 2 -9.008912455249325e-01 -9.008912454188537e-01 1.06079e-10 7.82422e-11 3 7.617175518632765e-01 7.617175518270464e-01 3.62301e-11 2.23754e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -3.718211669466715e-01 -3.718211669213843e-01 2.52872e-11 2.34865e-10 2 2.819760678535225e-01 2.819760678377498e-01 1.57727e-11 2.34216e-10 3 2.634018492290333e-01 2.634018492242464e-01 4.78684e-12 8.41636e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 8.100383588932515e-01 8.100383588937603e-01 5.08815e-13 3.94629e-10 2 -6.539988484554210e-01 -6.539988484714284e-01 1.60074e-11 8.98905e-10 3 -7.642382755642805e-01 -7.642382755855011e-01 2.12206e-11 1.85743e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 8.692113857279288e-01 8.692113857322167e-01 4.28790e-12 4.26241e-10 2 -5.158011729917745e-01 -5.158011730065074e-01 1.47329e-11 1.52591e-09 * 3 -2.359944503051997e+00 -2.359944503068732e+00 1.67351e-11 8.72045e-11 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -1.712353458883313e+00 -1.712353458883860e+00 5.46896e-13 6.91518e-11 2 -1.609485554695290e+00 -1.609485554709589e+00 1.42990e-11 6.09180e-10 3 -9.962030202587402e-01 -9.962030202693255e-01 1.05853e-11 1.20322e-11 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -9.251834074012185e-01 -9.251834073554560e-01 4.57625e-11 1.06613e-09 2 -8.237302851148465e-01 -8.237302850055703e-01 1.09276e-10 4.65878e-10 3 -1.144430969255287e+00 -1.144430969297385e+00 4.20979e-11 2.44206e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 -8.855462932736038e-02 -8.855462932795501e-02 5.94622e-13 6.98269e-11 2 -9.698673685644812e-01 -9.698673685591521e-01 5.32907e-12 4.79627e-09 * 3 -7.249287705345484e-01 -7.249287705393378e-01 4.78939e-12 1.91894e-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 discontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 2.18779e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.05015e-07 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 2.05015e-07 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.