!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_000 Supported species : Al H V 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 = 4.044651031494141 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.436525758612272e-01 3.436525758620943e-01 8.67140e-13 6.17732e-11 2 -2.618080270102582e-02 -2.618080269553267e-02 5.49315e-12 3.11082e-10 3 3.437084861534138e-02 3.437084859584039e-02 1.95010e-11 1.75187e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099708373724e-01 -8.101099708193265e-01 1.80459e-11 6.62231e-11 2 8.600115939295632e-01 8.600115939551680e-01 2.56049e-11 2.62029e-09 * 3 3.127577408835756e-01 3.127577408793839e-01 4.19165e-12 1.61333e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242113791705843e-02 -8.242113790488688e-02 1.21716e-11 3.35593e-11 2 -4.844092271566763e-02 -4.844092273437735e-02 1.87097e-11 4.62396e-10 3 -2.547485548349538e-01 -2.547485548102549e-01 2.46989e-11 7.51560e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983906898827100e-01 4.983906898862669e-01 3.55693e-12 5.75498e-11 2 2.408671738726202e-01 2.408671738673021e-01 5.31805e-12 1.51701e-10 3 3.779437276107545e-01 3.779437276049879e-01 5.76661e-12 2.56682e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111220486198e-01 7.931111220385072e-01 1.01126e-11 9.08118e-11 2 -3.817072306739525e-01 -3.817072306668635e-01 7.08894e-12 7.12352e-12 3 2.806999146553494e-01 2.806999146523636e-01 2.98583e-12 1.25791e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254710855482e-01 -3.438254710874447e-01 1.89654e-12 1.83787e-10 2 2.501153016343939e-01 2.501153016566599e-01 2.22660e-11 7.47098e-11 3 3.380287242947415e-01 3.380287242861047e-01 8.63676e-12 6.01233e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574681237575713e-01 2.574681237655455e-01 7.97418e-12 3.75382e-11 2 -1.219046682769927e+00 -1.219046682742306e+00 2.76208e-11 4.37614e-11 3 -1.651118736389166e+00 -1.651118736412041e+00 2.28750e-11 5.60294e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221784315940050e-01 -7.221784315676737e-01 2.63313e-11 2.23707e-10 2 -4.748262915506234e-01 -4.748262915603672e-01 9.74371e-12 7.15877e-12 3 -7.562197148094817e-01 -7.562197148069982e-01 2.48346e-12 1.07109e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288844765028738e-02 4.288844763668363e-02 1.36038e-11 4.47581e-11 2 -1.188167837634900e+00 -1.188167837630132e+00 4.76863e-12 1.79294e-10 3 -1.184618264169260e+00 -1.184618264176232e+00 6.97242e-12 1.53667e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398641682262258e-01 -5.398641682281418e-01 1.91591e-12 2.24375e-09 * 2 4.980765393905045e-01 4.980765393978641e-01 7.35961e-12 3.24410e-10 3 -7.222686591893230e-01 -7.222686591881743e-01 1.14875e-12 1.22362e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572753988112139e-01 -3.572753988894226e-01 7.82087e-11 1.28957e-08 * 2 -8.581020152499970e-01 -8.581020152453862e-01 4.61076e-12 2.57332e-10 3 7.845981157904880e-01 7.845981157922471e-01 1.75915e-12 2.08747e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596027281428260e-02 2.596027281908085e-02 4.79826e-12 5.14708e-12 2 1.245097741917329e+00 1.245097741931519e+00 1.41898e-11 1.22830e-10 3 7.763446553113950e-01 7.763446553132315e-01 1.83653e-12 4.77269e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365342189124960e-01 -5.365342189148939e-01 2.39797e-12 3.36822e-11 2 -1.200162067354693e+00 -1.200162067365031e+00 1.03380e-11 2.99349e-11 3 -1.957550083307740e+00 -1.957550083300496e+00 7.24354e-12 4.19400e-09 * ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988770316946225e-02 8.988770316940473e-02 5.75234e-14 2.79054e-11 2 4.855436372754448e-01 4.855436372816156e-01 6.17084e-12 1.14978e-10 3 -1.387144707153015e-01 -1.387144707168205e-01 1.51901e-12 6.80571e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761451061251066e+00 1.761451061255958e+00 4.89275e-12 8.18361e-11 2 -6.436068896675552e-01 -6.436068896448766e-01 2.26786e-11 1.40832e-09 3 7.520277851551274e-01 7.520277851581045e-01 2.97717e-12 4.35746e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978495659871728e-01 5.978495660113626e-01 2.41899e-11 2.09184e-10 2 1.336599623973450e+00 1.336599624024159e+00 5.07083e-11 2.09774e-10 3 8.753613057868136e-01 8.753613057841566e-01 2.65699e-12 5.51670e-09 * ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232925210200973e-01 4.232925210196896e-01 4.07729e-13 2.36411e-10 2 3.604714254423205e-01 3.604714254383030e-01 4.01745e-12 7.16420e-10 3 -9.557917907880965e-02 -9.557917906712006e-02 1.16896e-11 1.56132e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049839628958976e-01 -5.049839629157036e-01 1.98059e-11 2.22394e-10 2 4.028593548052822e-01 4.028593547946587e-01 1.06236e-11 9.18489e-10 3 1.019487438964349e+00 1.019487438968379e+00 4.02922e-12 2.51626e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575143676179918e-01 2.575143675967453e-01 2.12465e-11 2.23013e-09 * 2 3.794699040200099e-01 3.794699039935643e-01 2.64456e-11 6.01243e-11 3 -4.713117126986170e-01 -4.713117126583820e-01 4.02350e-11 2.37372e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062913788964994e-01 4.062913788943212e-01 2.17815e-12 1.14347e-10 2 3.113004095743341e-01 3.113004095600599e-01 1.42742e-11 9.72664e-11 3 -4.575010852285700e-01 -4.575010852269300e-01 1.64002e-12 1.29568e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.520288060240982e-01 -9.520288060147227e-01 9.37550e-12 4.05677e-10 2 4.430036604117400e-02 4.430036602015500e-02 2.10190e-11 1.32848e-10 3 8.201315299002530e-01 8.201315298916726e-01 8.58036e-12 1.87709e-09 * ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278323653352e-01 2.873278323360304e-01 2.93048e-11 1.02156e-09 2 1.511178708248011e+00 1.511178708244385e+00 3.62665e-12 7.30589e-11 3 1.447152314385040e+00 1.447152314398081e+00 1.30407e-11 3.74577e-09 * ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449440720075660e-01 -3.449440719996000e-01 7.96602e-12 2.01769e-10 2 3.006117814925292e-01 3.006117815032707e-01 1.07415e-11 5.80507e-10 3 -3.734061013508580e-01 -3.734061013675852e-01 1.67272e-11 3.41822e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.546371869246385e-02 7.546371864748828e-02 4.49756e-11 1.01578e-09 2 -5.936852697886314e-04 -5.936852462638441e-04 2.35248e-11 1.19247e-10 3 -6.192852740105018e-01 -6.192852740055450e-01 4.95681e-12 4.43916e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619449844837453e-01 -3.619449844737195e-01 1.00258e-11 4.25912e-10 2 -8.543636784075196e-01 -8.543636784058347e-01 1.68487e-12 2.85864e-10 3 2.198724400189779e-01 2.198724400371488e-01 1.81709e-11 4.49065e-09 * ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995059741696021e-01 -4.995059741631188e-01 6.48331e-12 2.01756e-09 * 2 1.019971360281497e+00 1.019971360361372e+00 7.98750e-11 4.25080e-10 3 -7.917960884767740e-01 -7.917960885257793e-01 4.90054e-11 2.97449e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695346932601250e-01 5.695346932864522e-01 2.63273e-11 2.06930e-10 2 -2.394436871434816e+00 -2.394436871466952e+00 3.21356e-11 4.83042e-10 3 7.839689241881421e-01 7.839689242213012e-01 3.31590e-11 4.36415e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446233370134095e-01 -5.446233370183132e-01 4.90374e-12 1.15995e-10 2 6.944339710069379e-01 6.944339710171094e-01 1.01714e-11 6.93650e-09 * 3 -2.318279378044104e-01 -2.318279378062040e-01 1.79362e-12 5.76695e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440919356059588e-01 -2.440919355960812e-01 9.87757e-12 6.69417e-10 2 -7.057629444394757e-01 -7.057629445293364e-01 8.98607e-11 4.85003e-10 3 6.755891944823836e-01 6.755891944797585e-01 2.62512e-12 5.28168e-11 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998224674140433e-02 -7.998224675644607e-02 1.50417e-11 1.66259e-10 2 6.365060468376661e-01 6.365060468191237e-01 1.85424e-11 6.44843e-09 * 3 -3.994794397037326e-01 -3.994794397137204e-01 9.98779e-12 8.68140e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196127649738884e-02 -7.196127654203091e-02 4.46421e-11 2.65012e-10 2 -9.584854011806645e-01 -9.584854011856211e-01 4.95659e-12 2.58345e-10 3 4.908346502420357e-01 4.908346502148025e-01 2.72332e-11 1.46064e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661913185480798e-01 5.661913186254715e-01 7.73916e-11 8.26653e-09 * 2 3.764683813075393e-01 3.764683813005043e-01 7.03504e-12 1.87623e-10 3 1.162559914827305e-01 1.162559914808693e-01 1.86121e-12 4.72175e-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 = 2: |F_model - F_numer| error = ----------------------- = 3.96250e-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 = 3.3242931365966797 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 5.569701165929062e-02 5.569701165660255e-02 2.68807e-12 9.24969e-11 2 4.673050121581459e-02 4.673050121480338e-02 1.01121e-12 1.80198e-11 3 7.269660492199326e-02 7.269660492552914e-02 3.53588e-12 5.28303e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -3.591351615411687e-01 -3.591351615397437e-01 1.42497e-12 2.31221e-11 2 2.924647207415974e-01 2.924647207396843e-01 1.91308e-12 2.10776e-11 3 1.231141883265269e-01 1.231141883240851e-01 2.44177e-12 7.27799e-10 * ----------------------------------------------------------------------------------------------------- 3 H 1 -4.864504667759172e-02 -4.864504668674643e-02 9.15471e-12 2.09989e-11 2 8.680117738065675e-02 8.680117738370836e-02 3.05161e-12 5.92756e-10 * 3 -1.083344384937682e-01 -1.083344384828836e-01 1.08846e-11 1.64930e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 1.330895101565572e-01 1.330895101527066e-01 3.85059e-12 3.17866e-11 2 -1.770627743273521e-01 -1.770627743292753e-01 1.92318e-12 8.83927e-10 * 3 8.644547773613145e-02 8.644547773573828e-02 3.93172e-13 7.85527e-12 ----------------------------------------------------------------------------------------------------- 5 H 1 3.272322568124206e-02 3.272322567969553e-02 1.54653e-12 1.72500e-11 2 7.829757964077289e-02 7.829757965207555e-02 1.13027e-11 3.21862e-11 3 2.124387337140504e-01 2.124387337127384e-01 1.31203e-12 1.06504e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.520835120647366e-01 -1.520835120633879e-01 1.34873e-12 5.45308e-12 2 -2.052882406411032e-01 -2.052882406477467e-01 6.64349e-12 1.03945e-09 * 3 2.570464126189485e-01 2.570464126139376e-01 5.01094e-12 9.03186e-10 * ----------------------------------------------------------------------------------------------------- 7 H 1 -3.848593233368776e-01 -3.848593233378571e-01 9.79494e-13 2.37243e-10 * 2 5.525787686705357e-01 5.525787686722838e-01 1.74816e-12 4.21507e-12 3 -3.042905643604142e-01 -3.042905643610795e-01 6.65357e-13 8.55108e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 5.302166255555634e-01 5.302166255636209e-01 8.05755e-12 3.89128e-11 2 -4.041177715517612e-01 -4.041177715766602e-01 2.48990e-11 5.00658e-11 3 -9.999377871109469e-02 -9.999377871755039e-02 6.45570e-12 6.46828e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 3.574087127511029e-01 3.574087127512117e-01 1.08746e-13 9.59238e-12 2 -2.420154899982740e-01 -2.420154899978124e-01 4.61603e-13 1.08883e-11 3 -6.974700713332186e-03 -6.974700712792574e-03 5.39613e-13 1.33110e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 6.283355849293203e-02 6.283355849108282e-02 1.84920e-12 1.24847e-11 2 -5.310857424419556e-02 -5.310857424568299e-02 1.48743e-12 2.31070e-11 3 2.578825591891619e-01 2.578825591864526e-01 2.70928e-12 2.88117e-10 * ----------------------------------------------------------------------------------------------------- 11 H 1 -1.073067178847174e-01 -1.073067178918820e-01 7.16460e-12 2.05983e-11 2 -1.917961249321168e-01 -1.917961249327827e-01 6.65967e-13 5.44852e-11 3 5.166160497520472e-02 5.166160498086216e-02 5.65743e-12 2.56725e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 9.816918026823668e-02 9.816918026798313e-02 2.53547e-13 6.16143e-12 2 -4.517244374932076e-02 -4.517244374907332e-02 2.47434e-13 7.09294e-12 3 -6.695578692464543e-02 -6.695578692337771e-02 1.26772e-12 1.01840e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 3.363332958573225e-01 3.363332958552857e-01 2.03682e-12 1.02678e-11 2 2.567206279048333e-01 2.567206279060305e-01 1.19715e-12 7.73376e-12 3 1.707506492280209e-01 1.707506492290883e-01 1.06737e-12 4.69053e-10 * ----------------------------------------------------------------------------------------------------- 14 H 1 -4.814723623842672e-01 -4.814723623837112e-01 5.56000e-13 1.81766e-12 2 -3.525362959108695e-01 -3.525362959105494e-01 3.20188e-13 1.06645e-11 3 2.577830701638985e-01 2.577830701624814e-01 1.41714e-12 3.15381e-12 ----------------------------------------------------------------------------------------------------- 15 H 1 -1.456485765167383e-02 -1.456485765261265e-02 9.38820e-13 1.29685e-11 2 1.636585180706537e-01 1.636585180607982e-01 9.85545e-12 2.19298e-10 * 3 2.481117727486848e-02 2.481117726683914e-02 8.02934e-12 2.42887e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 1.271102027161788e-01 1.271102027158632e-01 3.15553e-13 1.93056e-11 2 -8.092149221241043e-03 -8.092149217254610e-03 3.98643e-12 2.96388e-11 3 -3.335429141066411e-01 -3.335429141076766e-01 1.03551e-12 4.88608e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 4.010704183077706e-02 4.010704183066208e-02 1.14984e-13 3.48341e-12 2 5.520068837810728e-01 5.520068837824524e-01 1.37967e-12 2.62961e-10 * 3 3.635402773834036e-01 3.635402773787123e-01 4.69130e-12 1.30570e-09 * ----------------------------------------------------------------------------------------------------- 18 H 1 -6.140897255532126e-02 -6.140897255643501e-02 1.11375e-12 3.22229e-11 2 3.019693740772170e-01 3.019693740785389e-01 1.32183e-12 1.45381e-11 3 -2.176582615398966e-01 -2.176582615401912e-01 2.94653e-13 5.40228e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -9.887747675824322e-02 -9.887747675400359e-02 4.23964e-12 1.86322e-11 2 2.224621971660369e-01 2.224621971692556e-01 3.21873e-12 1.18248e-11 3 -4.019430153981877e-02 -4.019430154109908e-02 1.28032e-12 3.57075e-12 ----------------------------------------------------------------------------------------------------- 20 H 1 2.079623292099370e-01 2.079623292064906e-01 3.44635e-12 1.77022e-11 2 -6.663194532888775e-01 -6.663194532878124e-01 1.06515e-12 2.71732e-11 3 -4.230063180653545e-01 -4.230063180628139e-01 2.54063e-12 3.04956e-12 ----------------------------------------------------------------------------------------------------- 21 H 1 2.056360203639866e-01 2.056360203654581e-01 1.47143e-12 4.02539e-12 2 9.830000578125171e-02 9.830000578146739e-02 2.15675e-13 3.04981e-12 3 3.045036822700284e-01 3.045036822726953e-01 2.66692e-12 2.59203e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 -2.310515719175519e-01 -2.310515719192784e-01 1.72654e-12 4.40475e-10 * 2 1.935300010208440e-01 1.935300010211276e-01 2.83551e-13 2.03590e-11 3 -5.071933043135398e-02 -5.071933043008499e-02 1.26899e-12 1.96866e-10 * ----------------------------------------------------------------------------------------------------- 23 H 1 -3.191668556452149e-01 -3.191668556439366e-01 1.27826e-12 3.23686e-13 2 1.808959791123149e-01 1.808959791138816e-01 1.56664e-12 2.43408e-11 3 -1.982243774931125e-01 -1.982243774930073e-01 1.05221e-13 3.85697e-12 ----------------------------------------------------------------------------------------------------- 24 H 1 1.135269906089812e-01 1.135269906071158e-01 1.86542e-12 9.15942e-11 2 -2.081010425686473e-01 -2.081010425707039e-01 2.05666e-12 7.32203e-12 3 -1.243546610400817e-01 -1.243546610388152e-01 1.26645e-12 2.65987e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 3.376934993291131e-01 3.376934993288940e-01 2.19103e-13 1.11745e-11 2 2.993876657129844e-01 2.993876657144471e-01 1.46272e-12 1.07125e-12 3 1.869928116693517e-01 1.869928116640118e-01 5.33992e-12 2.67350e-06 * ----------------------------------------------------------------------------------------------------- 26 H 1 -9.707577666745595e-02 -9.707577666786255e-02 4.06591e-13 1.94697e-11 2 -2.254437937695392e-01 -2.254437937685609e-01 9.78329e-13 9.71026e-12 3 1.525690600133693e-01 1.525690600130615e-01 3.07809e-13 8.24740e-12 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.186797774368180e-01 -2.186797774353070e-01 1.51093e-12 4.19491e-11 2 1.670694006741786e-01 1.670694006724431e-01 1.73542e-12 2.99505e-12 3 -1.812510784304068e-01 -1.812510784280331e-01 2.37374e-12 1.03031e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 1.135554537895443e-01 1.135554537896191e-01 7.47596e-14 7.25618e-12 2 -1.692408989757241e-01 -1.692408989760502e-01 3.26073e-13 5.35869e-12 3 -1.256764247612512e-01 -1.256764247620636e-01 8.12433e-13 1.42334e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 1.593053315487503e-01 1.593053315646659e-01 1.59156e-11 2.73391e-11 2 -2.190104723667714e-01 -2.190104723701166e-01 3.34521e-12 7.84988e-11 3 1.237296397929828e-01 1.237296397930135e-01 3.06283e-14 1.59381e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -1.004000938982530e-01 -1.004000938966477e-01 1.60535e-12 2.58385e-11 2 -1.860871785897598e-01 -1.860871786031888e-01 1.34290e-11 4.27651e-11 3 -1.929990200628900e-01 -1.929990200626485e-01 2.41501e-13 5.50028e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.119895408909074e-01 -1.119895408898677e-01 1.03972e-12 1.93680e-11 2 -8.153390520133817e-02 -8.153390520221065e-02 8.72483e-13 2.19076e-11 3 -7.050565476961770e-02 -7.050565476964378e-02 2.60764e-14 1.73385e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.246509425087173e-01 -1.246509425093882e-01 6.70880e-13 5.10803e-12 2 -5.794679161387318e-02 -5.794679161652038e-02 2.64720e-12 9.42855e-12 3 -1.012843378342611e-01 -1.012843378377770e-01 3.51587e-12 1.37580e-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 = 16, direction = 2: |F_model - F_numer| error = ----------------------- = 4.92630e-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 = V | a0 = 3.827533721923828 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 5.828573602513247e-01 5.828573602501974e-01 1.12732e-12 4.55734e-11 2 6.757570081075935e-01 6.757570081203988e-01 1.28053e-11 2.48464e-10 3 6.114248614564008e-01 6.114248614696242e-01 1.32233e-11 3.41350e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -4.922657400501794e-01 -4.922657400581050e-01 7.92555e-12 2.45537e-10 2 -1.427689146845830e-01 -1.427689146986092e-01 1.40262e-11 7.88385e-11 3 5.596350122634430e-01 5.596350122587929e-01 4.65017e-12 2.77204e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -5.335374707586441e-01 -5.335374707763513e-01 1.77072e-11 4.18539e-11 2 9.669689509828990e-01 9.669689509965180e-01 1.36190e-11 4.08216e-10 3 -3.878491564286711e-01 -3.878491564654977e-01 3.68267e-11 2.52174e-10 ----------------------------------------------------------------------------------------------------- 4 V 1 1.273284999843667e+00 1.273284999846050e+00 2.38298e-12 6.15339e-11 2 -2.128282046204104e-01 -2.128282046146202e-01 5.79015e-12 6.41244e-11 3 -1.852881549187343e-01 -1.852881548846589e-01 3.40754e-11 1.00578e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 -2.601319844171038e-02 -2.601319844880861e-02 7.09823e-12 7.23667e-11 2 5.806641104781298e-01 5.806641104795911e-01 1.46128e-12 1.02725e-10 3 6.718284943580235e-01 6.718284943539652e-01 4.05831e-12 8.54972e-12 ----------------------------------------------------------------------------------------------------- 6 V 1 -5.062861904170732e-01 -5.062861904099962e-01 7.07701e-12 8.68217e-11 2 -2.298819413682481e-01 -2.298819413784613e-01 1.02132e-11 2.18382e-10 3 6.857700934944564e-01 6.857700934973138e-01 2.85738e-12 1.45870e-10 ----------------------------------------------------------------------------------------------------- 7 V 1 -6.445166218984250e-01 -6.445166218999775e-01 1.55254e-12 1.08670e-10 2 6.271808511039612e-01 6.271808511190048e-01 1.50436e-11 5.78662e-11 3 -1.962819585913735e-01 -1.962819586043282e-01 1.29547e-11 4.45563e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 4.262657564383178e-01 4.262657564678636e-01 2.95459e-11 1.79815e-10 2 -5.511848244018470e-01 -5.511848244149776e-01 1.31306e-11 1.44885e-10 3 -7.453122710994264e-01 -7.453122711008953e-01 1.46883e-12 2.74104e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 6.022821374282507e-01 6.022821374175772e-01 1.06735e-11 1.44933e-10 2 -6.576772644978976e-03 -6.576772644246025e-03 7.32951e-13 4.74642e-11 3 7.955938117160368e-01 7.955938117306356e-01 1.45988e-11 1.24069e-10 ----------------------------------------------------------------------------------------------------- 10 V 1 -3.911588543235374e-02 -3.911588545419927e-02 2.18455e-11 8.95741e-11 2 -6.501178067189129e-01 -6.501178067137043e-01 5.20861e-12 7.54837e-11 3 6.498698360497780e-01 6.498698360561341e-01 6.35614e-12 6.85716e-11 ----------------------------------------------------------------------------------------------------- 11 V 1 -1.032000727366596e+00 -1.032000727373919e+00 7.32281e-12 2.32545e-10 2 -1.910931262199810e-01 -1.910931262089390e-01 1.10420e-11 6.87138e-10 3 -1.952465035875752e-01 -1.952465035599913e-01 2.75839e-11 1.16448e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 4.268334402396185e-01 4.268334402487283e-01 9.10982e-12 4.07872e-11 2 -5.685241509813120e-01 -5.685241509823573e-01 1.04527e-12 2.72329e-11 3 -4.163543865580445e-01 -4.163543865716938e-01 1.36493e-11 3.90198e-10 ----------------------------------------------------------------------------------------------------- 13 V 1 -1.115158318439712e-01 -1.115158319110031e-01 6.70318e-11 1.29339e-10 2 3.223486301361471e-01 3.223486301183748e-01 1.77723e-11 1.14574e-10 3 6.307546478521150e-02 6.307546481113729e-02 2.59258e-11 2.62505e-10 ----------------------------------------------------------------------------------------------------- 14 V 1 -6.161127972393083e-01 -6.161127972397825e-01 4.74176e-13 3.35408e-10 2 -5.027823925748842e-01 -5.027823925416167e-01 3.32675e-11 1.10560e-10 3 5.790984550031273e-01 5.790984550079206e-01 4.79328e-12 9.02090e-12 ----------------------------------------------------------------------------------------------------- 15 V 1 3.444856058294165e-01 3.444856058738651e-01 4.44486e-11 3.60840e-11 2 -8.343394077453231e-02 -8.343394079560279e-02 2.10705e-11 5.36346e-11 3 -7.043617465610561e-01 -7.043617465210772e-01 3.99789e-11 6.32028e-11 ----------------------------------------------------------------------------------------------------- 16 V 1 5.898742195122045e-01 5.898742195120140e-01 1.90514e-13 2.98754e-11 2 -2.886904240178756e-01 -2.886904240615311e-01 4.36555e-11 2.22658e-10 3 -4.630873858872272e-01 -4.630873858753521e-01 1.18751e-11 1.98272e-10 ----------------------------------------------------------------------------------------------------- 17 V 1 7.703718244547334e-01 7.703718244455761e-01 9.15734e-12 1.08719e-10 2 8.362094473755284e-01 8.362094473977979e-01 2.22695e-11 4.62680e-10 3 -3.824157571723004e-02 -3.824157571401615e-02 3.21389e-12 1.88995e-10 ----------------------------------------------------------------------------------------------------- 18 V 1 -4.969299097386941e-01 -4.969299097379404e-01 7.53675e-13 1.34265e-10 2 -5.186194383311574e-01 -5.186194383356171e-01 4.45965e-12 8.40396e-10 * 3 2.893134499909353e-01 2.893134499898514e-01 1.08391e-12 5.81790e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -1.842460173428602e-01 -1.842460173498129e-01 6.95266e-12 1.85693e-12 2 6.280022355046757e-01 6.280022355058014e-01 1.12566e-12 5.61508e-10 3 -6.583117198149477e-01 -6.583117197838063e-01 3.11414e-11 1.54013e-09 * ----------------------------------------------------------------------------------------------------- 20 V 1 7.315359029246203e-01 7.315359029239381e-01 6.82232e-13 3.38306e-10 2 -1.899796915449962e-01 -1.899796915565606e-01 1.15644e-11 3.95822e-11 3 -6.569871307260667e-01 -6.569871307274601e-01 1.39333e-12 1.42071e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 2.968416313092772e-01 2.968416313092932e-01 1.60427e-14 2.94343e-10 2 -1.603124819352316e-02 -1.603124818907439e-02 4.44878e-12 1.10691e-10 3 4.370550567994960e-01 4.370550567740953e-01 2.54007e-11 1.38645e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 6.077533656049136e-02 6.077533658983333e-02 2.93420e-11 1.25937e-10 2 -2.188273167883278e-01 -2.188273168148212e-01 2.64934e-11 6.49608e-11 3 -2.021687521391001e-01 -2.021687521717536e-01 3.26535e-11 2.00291e-10 ----------------------------------------------------------------------------------------------------- 23 V 1 -4.311972337602003e-01 -4.311972337657904e-01 5.59014e-12 5.82825e-11 2 2.442585999352048e-01 2.442585999368828e-01 1.67802e-12 1.82581e-10 3 -3.376403662059576e-01 -3.376403662118526e-01 5.89506e-12 1.10271e-10 ----------------------------------------------------------------------------------------------------- 24 V 1 -3.034545404941277e-01 -3.034545405140388e-01 1.99111e-11 1.57236e-10 2 -1.873480382629380e-01 -1.873480382309956e-01 3.19425e-11 2.01156e-10 3 -2.798077192641133e-01 -2.798077193060556e-01 4.19423e-11 1.21161e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 2.521042309997786e-01 2.521042310183899e-01 1.86113e-11 2.00325e-10 2 -1.312163544616329e-01 -1.312163544589537e-01 2.67916e-12 1.37579e-10 3 5.769870263622256e-02 5.769870267250075e-02 3.62782e-11 1.37411e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 2.476054618442293e-01 2.476054618232573e-01 2.09720e-11 1.01199e-10 2 5.600773369098355e-02 5.600773371898949e-02 2.80059e-11 1.07334e-10 3 3.737466168327773e-01 3.737466168265621e-01 6.21520e-12 5.94163e-10 ----------------------------------------------------------------------------------------------------- 27 V 1 -2.863114008904657e-02 -2.863114009775605e-02 8.70948e-12 3.76735e-10 2 -1.652610502159385e-01 -1.652610502274973e-01 1.15588e-11 3.54325e-10 3 -5.749757271684162e-01 -5.749757271803637e-01 1.19476e-11 1.89741e-10 ----------------------------------------------------------------------------------------------------- 28 V 1 2.170470902791831e-01 2.170470902832887e-01 4.10563e-12 2.71169e-11 2 -4.473583418913429e-01 -4.473583418962761e-01 4.93322e-12 3.98044e-10 3 -2.402904116063551e-01 -2.402904116635267e-01 5.71716e-11 7.31287e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 -8.436642051053886e-01 -8.436642050829884e-01 2.24002e-11 3.00316e-10 2 7.061343509118752e-01 7.061343508453102e-01 6.65650e-11 6.67064e-11 3 8.025949042520673e-01 8.025949042610018e-01 8.93452e-12 3.76423e-11 ----------------------------------------------------------------------------------------------------- 30 V 1 -4.610293726669819e-01 -4.610293726710824e-01 4.10050e-12 1.26711e-10 2 -1.895333028835443e-01 -1.895333029045889e-01 2.10447e-11 1.45565e-10 3 2.051695093506433e-01 2.051695093554857e-01 4.84235e-12 7.35320e-11 ----------------------------------------------------------------------------------------------------- 31 V 1 -1.298518739908118e-01 -1.298518739580296e-01 3.27822e-11 1.11901e-09 * 2 3.822933616324580e-01 3.822933616841880e-01 5.17301e-11 2.28918e-10 3 2.604105232674914e-02 2.604105231915105e-02 7.59809e-12 1.43307e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 5.820375872126210e-02 5.820375871472741e-02 6.53469e-12 6.14724e-11 2 -5.337679982784901e-01 -5.337679982845808e-01 6.09068e-12 2.27176e-10 3 -5.257103550410732e-01 -5.257103550801114e-01 3.90382e-11 1.13160e-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 = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 6.28752e-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 = Al H V | a0 = 3.7764870881836634 | (Configuration in file "config-AlHV.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 9.585421770002313e-01 9.585421770016268e-01 1.39555e-12 5.01240e-11 2 -2.747095346917849e-01 -2.747095347046261e-01 1.28411e-11 7.59597e-11 3 9.998235213026180e-01 9.998235212931927e-01 9.42524e-12 5.18277e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 5.531245072643002e-01 5.531245072803131e-01 1.60130e-11 3.85632e-10 2 -7.569845413153228e-02 -7.569845413777622e-02 6.24394e-12 1.48456e-11 3 9.900128385126163e-01 9.900128385244733e-01 1.18570e-11 2.67551e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -1.473246547072355e+00 -1.473246547062696e+00 9.65938e-12 2.97140e-10 2 1.274850570006637e+00 1.274850569987885e+00 1.87523e-11 1.16428e-09 * 3 -6.946293718658845e-01 -6.946293718805349e-01 1.46504e-11 4.35645e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 6.964013911503550e-01 6.964013911280501e-01 2.23049e-11 2.16173e-11 2 2.744873740919881e-02 2.744873741755129e-02 8.35248e-12 7.91858e-11 3 1.246902039119983e+00 1.246902039126663e+00 6.68066e-12 1.17542e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 -5.884018023301558e-01 -5.884018023567388e-01 2.65830e-11 7.86121e-11 2 -2.729437702873345e-01 -2.729437702759916e-01 1.13429e-11 1.89649e-10 3 -1.464389483963658e+00 -1.464389483964941e+00 1.28320e-12 2.88611e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 3.425881292215031e+00 3.425881292239337e+00 2.43059e-11 8.79230e-11 2 1.264671455481566e+00 1.264671455524113e+00 4.25473e-11 1.60690e-10 3 -4.698294753594417e+00 -4.698294753553694e+00 4.07230e-11 2.65667e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 5.046803387462518e+00 5.046803387460956e+00 1.56142e-12 5.87645e-11 2 -4.998213570095754e+00 -4.998213570074715e+00 2.10383e-11 5.92166e-11 3 -9.410936474895192e-01 -9.410936474692441e-01 2.02751e-11 2.75980e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 -6.356148425495213e+00 -6.356148425456362e+00 3.88516e-11 2.44428e-10 2 5.025546891775266e+00 5.025546891755922e+00 1.93445e-11 1.75515e-10 3 2.652772261660837e+00 2.652772261680059e+00 1.92215e-11 1.16263e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 3.890672966913635e-01 3.890672966793506e-01 1.20129e-11 2.76146e-09 * 2 -5.117491043684886e+00 -5.117491043691964e+00 7.07789e-12 3.17870e-11 3 -3.942620056145917e+00 -3.942620056142346e+00 3.57048e-12 8.69060e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.545703321770690e+00 -1.545703321773228e+00 2.53797e-12 7.23925e-11 2 -9.446821070474075e-01 -9.446821070417872e-01 5.62028e-12 5.91736e-11 3 1.049234582243925e+00 1.049234582254183e+00 1.02576e-11 9.48233e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 5.145976052407616e+00 5.145976052431347e+00 2.37312e-11 2.46605e-10 2 -1.147333427972308e+00 -1.147333427972339e+00 3.10862e-14 1.62028e-10 3 -3.990576359947207e+00 -3.990576359990191e+00 4.29847e-11 3.05543e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 -3.545476433631530e-02 -3.545476431025498e-02 2.60603e-11 4.30562e-11 2 5.694006024816277e+00 5.694006024797108e+00 1.91687e-11 6.52323e-11 3 3.441064364943855e+00 3.441064364959133e+00 1.52780e-11 1.56591e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 6.440930403015858e-01 6.440930403419499e-01 4.03642e-11 5.69092e-10 2 -1.057782917248803e+00 -1.057782917240376e+00 8.42704e-12 5.41172e-11 3 1.174880796208953e+00 1.174880796212394e+00 3.44125e-12 5.99329e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 9.980794974337069e-02 9.980794974172771e-02 1.64298e-12 1.23641e-10 2 -5.870121725661719e-01 -5.870121725601999e-01 5.97200e-12 3.12167e-11 3 5.944864223770219e-01 5.944864223798600e-01 2.83817e-12 3.56797e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 -1.171174260669769e+00 -1.171174260670352e+00 5.82645e-13 2.31269e-10 2 1.591631758154660e+00 1.591631758190784e+00 3.61238e-11 1.53372e-10 3 -3.374374164651254e-01 -3.374374165538956e-01 8.87702e-11 3.06980e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 3.730162893938203e-01 3.730162893971413e-01 3.32101e-12 3.90810e-11 2 -5.627540217210557e-01 -5.627540217162703e-01 4.78539e-12 8.36185e-10 3 1.033632434503048e+00 1.033632434522014e+00 1.89653e-11 1.22787e-10 ----------------------------------------------------------------------------------------------------- 17 V 1 -3.513036029690911e-02 -3.513036029128943e-02 5.61968e-12 9.73385e-11 2 3.404065663711845e-02 3.404065661721099e-02 1.99075e-11 1.07305e-10 3 1.726108496890908e-01 1.726108496799975e-01 9.09331e-12 5.05036e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -9.167171707223768e-01 -9.167171704945476e-01 2.27829e-10 5.24082e-10 2 2.501686097537807e+00 2.501686097557988e+00 2.01812e-11 4.96128e-10 3 1.729423776963701e+00 1.729423777039266e+00 7.55649e-11 3.77214e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -5.276016206247819e-01 -5.276016206371290e-01 1.23471e-11 3.56966e-11 2 1.073335736505578e+00 1.073335736498806e+00 6.77169e-12 5.34759e-11 3 -1.791491965402233e+00 -1.791491965410606e+00 8.37286e-12 2.01023e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 -8.558784162701043e-01 -8.558784162618905e-01 8.21376e-12 5.50932e-10 2 -1.292035683532752e+00 -1.292035683520351e+00 1.24019e-11 4.31379e-11 3 -4.404036736714788e-01 -4.404036735722813e-01 9.91975e-11 2.93956e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 -4.865009429665868e-01 -4.865009429292653e-01 3.73215e-11 3.02434e-10 2 -1.877767290005908e+00 -1.877767289983465e+00 2.24427e-11 1.14212e-10 3 2.034062702921310e+00 2.034062702979604e+00 5.82947e-11 3.29235e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 -1.255688508757625e+00 -1.255688508776814e+00 1.91895e-11 8.29063e-11 2 6.285878162293811e+00 6.285878162269331e+00 2.44800e-11 4.98562e-10 3 -2.666135812675968e+00 -2.666135812577525e+00 9.84430e-11 1.17461e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 2.700029195355541e-01 2.700029195233108e-01 1.22433e-11 1.17361e-10 2 -4.530247082420995e+00 -4.530247082377959e+00 4.30367e-11 5.28368e-10 3 4.772249969282205e+00 4.772249969237389e+00 4.48157e-11 2.01414e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 7.401123352960991e-01 7.401123353163832e-01 2.02841e-11 1.35285e-10 2 3.689908416091375e-01 3.689908416132157e-01 4.07818e-12 9.73138e-11 3 -8.069375855510736e-01 -8.069375855460873e-01 4.98634e-12 8.31967e-11 ----------------------------------------------------------------------------------------------------- 25 V 1 -2.979414158005484e+00 -2.979414157999200e+00 6.28386e-12 2.82439e-10 2 -3.549770937628876e-01 -3.549770937508084e-01 1.20792e-11 3.54831e-09 * 3 2.560626407732999e+00 2.560626407716067e+00 1.69327e-11 6.62488e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 1.076003341642006e+00 1.076003341670548e+00 2.85425e-11 1.94492e-10 2 2.259988504937902e-01 2.259988504797014e-01 1.40889e-11 4.19551e-09 * 3 8.555574350340138e-01 8.555574350417671e-01 7.75324e-12 1.37671e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.435141301266473e+00 1.435141301280657e+00 1.41840e-11 2.74121e-10 2 1.644779117470000e+00 1.644779117409788e+00 6.02118e-11 2.09674e-11 3 -3.623373076802761e-01 -3.623373076628720e-01 1.74041e-11 3.45150e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.523972410740920e-01 -1.523972410650612e-01 9.03080e-12 4.97696e-12 2 -4.118413719029110e-01 -4.118413718907233e-01 1.21877e-11 1.23895e-10 3 -1.123701875818521e-01 -1.123701875736599e-01 8.19225e-12 9.39770e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 5.981827048859905e-01 5.981827049307908e-01 4.48004e-11 2.48934e-10 2 -4.761424014531104e-01 -4.761424014741827e-01 2.10724e-11 3.96535e-10 3 -9.543657441276233e-02 -9.543657434647734e-02 6.62850e-11 1.68915e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -1.350036610098414e+00 -1.350036610098514e+00 9.96980e-14 4.79143e-11 2 -1.668168067519474e+00 -1.668168067477342e+00 4.21321e-11 5.09916e-09 * 3 -1.920771536610739e-01 -1.920771536512315e-01 9.84240e-12 4.78260e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -1.544847548362054e+00 -1.544847548365074e+00 3.01981e-12 1.61960e-09 * 2 -4.231606336162929e-01 -4.231606336206906e-01 4.39770e-12 9.98447e-11 3 -2.117736519352952e+00 -2.117736519299752e+00 5.32006e-11 2.21868e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.778142874033862e-01 -1.778142873456365e-01 5.77497e-11 1.45006e-10 2 -9.399042565294766e-01 -9.399042563764303e-01 1.53046e-10 2.31151e-10 3 -6.533725330347822e-01 -6.533725330358814e-01 1.09923e-12 3.18985e-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 = ----------------------- = 7.35030e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.96250e-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 3.96250e-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.