!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LiuAdams_1998_AlMg__MO_019873715786_000 Supported species : Al Mg 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 = 4.03203821182251 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.745492965883844e-01 1.745492965923722e-01 3.98778e-12 1.88741e-08 * 2 -5.737835870407913e-02 -5.737835865879313e-02 4.52860e-11 3.57680e-10 3 -3.454238241669167e-01 -3.454238243164753e-01 1.49559e-10 2.71852e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -3.667022987726086e-01 -3.667022988011881e-01 2.85795e-11 1.13744e-07 * 2 9.000702681727994e-01 9.000702682447398e-01 7.19403e-11 1.05369e-09 3 5.351015000612513e-01 5.351015000524548e-01 8.79652e-12 1.01209e-08 * ----------------------------------------------------------------------------------------------------- 3 Al 1 3.212331600540371e-01 3.212331601199737e-01 6.59366e-11 2.29742e-09 2 2.575760900805804e-01 2.575760901368331e-01 5.62527e-11 2.33522e-09 3 6.663859768675920e-01 6.663859769338211e-01 6.62290e-11 2.19588e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 5.711930411444979e-01 5.711930413150978e-01 1.70600e-10 1.55500e-10 2 3.176049921630687e-01 3.176049925450283e-01 3.81960e-10 2.00445e-09 3 7.084580694061111e-01 7.084580693790109e-01 2.71002e-11 1.91501e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 5.076152238646133e-01 5.076152237843968e-01 8.02165e-11 1.99932e-10 2 8.268987694240512e-02 8.268987692437532e-02 1.80298e-11 1.24367e-10 3 2.634604766403665e-01 2.634604766736419e-01 3.32754e-11 3.08154e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -6.621526681378703e-01 -6.621526681990980e-01 6.12277e-11 2.03624e-09 2 5.088182076835625e-01 5.088182077180479e-01 3.44854e-11 1.30335e-09 3 5.690512564792147e-01 5.690512564653982e-01 1.38165e-11 1.11873e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 3.019009259296156e-01 3.019009259685804e-01 3.89647e-11 1.14955e-09 2 -1.793227219888163e+00 -1.793227219866527e+00 2.16354e-11 1.84955e-10 3 -2.167477304017980e+00 -2.167477304092481e+00 7.45004e-11 7.74325e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.130883193527505e+00 -1.130883193506032e+00 2.14730e-11 2.33100e-08 * 2 -7.416010415885811e-01 -7.416010415361173e-01 5.24638e-11 6.70535e-10 3 -7.615399350139784e-01 -7.615399349556967e-01 5.82817e-11 6.22005e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -2.555835384608220e-01 -2.555835385017818e-01 4.09598e-11 1.67362e-10 2 -1.280959115449769e+00 -1.280959115418056e+00 3.17131e-11 4.11789e-10 3 -1.039667378815132e+00 -1.039667378822183e+00 7.05103e-12 1.20526e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -6.773034898865111e-01 -6.773034898642606e-01 2.22505e-11 3.24515e-10 2 9.631738539818061e-01 9.631738539761201e-01 5.68601e-12 9.33376e-11 3 -1.226824709594317e+00 -1.226824709566578e+00 2.77383e-11 6.55536e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 9.481906517647497e-01 9.481906518197166e-01 5.49669e-11 7.87429e-10 2 -1.335537740002252e+00 -1.335537741011784e+00 1.00953e-09 1.48930e-09 3 8.647202920731774e-01 8.647202924765629e-01 4.03386e-10 2.53307e-08 * ----------------------------------------------------------------------------------------------------- 12 Al 1 3.318848001259527e-01 3.318848000658678e-01 6.00849e-11 8.82356e-10 2 1.145581353996024e+00 1.145581353995645e+00 3.79918e-13 1.83896e-10 3 6.747653187744121e-01 6.747653187762851e-01 1.87295e-12 1.78479e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.140934169059168e+00 -1.140934169017632e+00 4.15359e-11 1.13016e-10 2 -1.993337492046895e+00 -1.993337492038875e+00 8.02047e-12 6.54022e-10 3 -2.127350448344581e+00 -2.127350448364766e+00 2.01856e-11 2.16430e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 1.978926861027011e-01 1.978926861184122e-01 1.57111e-11 7.61810e-10 2 7.511961969752672e-01 7.511961969739840e-01 1.28320e-12 6.48853e-10 3 -1.867316856579342e-01 -1.867316860110289e-01 3.53095e-10 1.31130e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.137010867328393e+00 2.137010867587235e+00 2.58843e-10 2.02654e-09 2 -9.582490485231800e-01 -9.582490485169803e-01 6.19971e-12 1.90299e-09 3 1.336014867797291e+00 1.336014867856400e+00 5.91087e-11 1.00246e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 6.859482557561407e-01 6.859482558361815e-01 8.00408e-11 5.41395e-10 2 1.475601224593937e+00 1.475601224591726e+00 2.21090e-12 1.60440e-10 3 1.232084834291419e+00 1.232084834466327e+00 1.74908e-10 6.51751e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 5.349913436978762e-01 5.349913436934322e-01 4.44400e-12 4.03855e-11 2 4.605679021867277e-01 4.605679021502881e-01 3.64396e-11 2.44653e-10 3 -4.873604890331575e-01 -4.873604889758874e-01 5.72701e-11 7.02255e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -6.410464437272373e-01 -6.410464436437817e-01 8.34556e-11 3.00276e-09 2 4.336179962186567e-01 4.336179962897326e-01 7.10759e-11 4.42314e-09 3 7.631694883950253e-01 7.631694882550049e-01 1.40020e-10 3.34866e-08 * ----------------------------------------------------------------------------------------------------- 19 Al 1 3.225830008808744e-01 3.225830008938114e-01 1.29370e-11 3.58513e-10 2 2.958321868953717e-01 2.958321868778783e-01 1.74934e-11 6.48941e-11 3 -6.177641730145272e-01 -6.177641730153467e-01 8.19456e-13 1.36984e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 6.002428557623807e-01 6.002428556356478e-01 1.26733e-10 5.28417e-09 2 7.049374112207487e-01 7.049374112459912e-01 2.52425e-11 2.34580e-08 * 3 -5.362869675130235e-01 -5.362869672625965e-01 2.50427e-10 7.15258e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.208017165764168e+00 -1.208017165718400e+00 4.57676e-11 1.34196e-08 * 2 6.872341484535799e-02 6.872341484262377e-02 2.73422e-12 3.92194e-09 3 5.449711736755094e-01 5.449711736276254e-01 4.78840e-11 3.48207e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.960385782946923e-01 2.960385779776261e-01 3.17066e-10 8.44162e-10 2 2.332210426747660e+00 2.332210426742456e+00 5.20384e-12 1.76239e-10 3 1.941136123265023e+00 1.941136123319758e+00 5.47351e-11 2.24258e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -4.197224490390833e-01 -4.197224490361395e-01 2.94376e-12 4.67439e-10 2 4.766351669579701e-01 4.766351669477821e-01 1.01881e-11 4.97798e-11 3 -3.714831910430837e-01 -3.714831910482728e-01 5.18913e-12 4.04655e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.120683430812800e-01 1.120683427031430e-01 3.78137e-10 1.22292e-09 2 3.942063706471656e-01 3.942063711018141e-01 4.54648e-10 1.81895e-09 3 -6.861847957776839e-01 -6.861847957091111e-01 6.85728e-11 1.51820e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -4.117963065043223e-01 -4.117963065128862e-01 8.56387e-12 1.54457e-10 2 -8.612321907897119e-01 -8.612321908018514e-01 1.21395e-11 6.13699e-09 3 1.430969248292249e+00 1.430969248236490e+00 5.57594e-11 3.09115e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.079499746386297e+00 -1.079499745872639e+00 5.13657e-10 8.20260e-10 2 5.329775151084903e-01 5.329775151019783e-01 6.51201e-12 3.66339e-10 3 -1.215600074877355e+00 -1.215600074851843e+00 2.55114e-11 1.72860e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.043606742515985e+00 1.043606742162741e+00 3.53244e-10 6.08028e-10 2 -2.856270150601555e+00 -2.856270150690110e+00 8.85554e-11 2.17121e-09 3 -2.170293996788816e-01 -2.170293996934521e-01 1.45705e-11 3.27763e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.053299311928521e+00 -1.053299312131668e+00 2.03147e-10 3.74350e-10 2 1.015963190901060e+00 1.015963190895936e+00 5.12390e-12 1.34107e-10 3 -4.695534095904392e-01 -4.695534094516241e-01 1.38815e-10 9.12912e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -5.531537557694988e-01 -5.531537556752782e-01 9.42205e-11 2.55539e-10 2 -1.000683958437626e+00 -1.000683958377425e+00 6.02012e-11 7.48565e-10 3 6.406712949908122e-01 6.406712949911897e-01 3.77476e-13 1.33847e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -3.459446957820420e-01 -3.459446957714243e-01 1.06177e-11 2.69142e-10 2 3.619690946827732e-01 3.619690946710735e-01 1.16997e-11 2.46689e-10 3 -2.469965278174094e-01 -2.469965278732927e-01 5.58833e-11 5.79046e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 1.285788152685719e-01 1.285788152773589e-01 8.78697e-12 7.03471e-08 * 2 -1.219922929924196e+00 -1.219922929922697e+00 1.49969e-12 1.96301e-10 3 -1.486873816914743e-02 -1.486873802440498e-02 1.44742e-10 1.45170e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 7.305106445849083e-01 7.305106445506584e-01 3.42499e-11 1.34124e-10 2 6.184465049545774e-01 6.184465049701030e-01 1.55256e-11 1.95008e-09 3 5.471831311160928e-01 5.471831311393985e-01 2.33057e-11 1.33345e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 31, direction = 3: |F_model - F_numer| error = ----------------------- = 9.73468e-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 = Mg | a0 = 4.505757141113282 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -2.637776135658260e-01 -2.637776134989792e-01 6.68468e-11 9.47482e-11 2 -1.830895091721493e-01 -1.830895091740987e-01 1.94944e-12 6.74178e-10 3 -1.117024131780083e-01 -1.117024132416728e-01 6.36644e-11 1.42310e-10 ----------------------------------------------------------------------------------------------------- 2 Mg 1 7.103331252508116e-01 7.103331252653355e-01 1.45239e-11 1.78188e-10 2 6.247726297230367e-01 6.247726297247977e-01 1.76104e-12 3.75457e-11 3 -5.625196207804574e-01 -5.625196207685225e-01 1.19349e-11 6.25472e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 7.172023545344559e-01 7.172023545069951e-01 2.74608e-11 1.69719e-10 2 -6.096836930699515e-01 -6.096836930607344e-01 9.21707e-12 1.41635e-10 3 7.172150653147230e-01 7.172150653113435e-01 3.37952e-12 8.85053e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -5.398916150231241e-01 -5.398916150438697e-01 2.07456e-11 6.85879e-09 * 2 7.285168570122975e-01 7.285168570357836e-01 2.34861e-11 3.43832e-11 3 7.538268943955853e-01 7.538268943896193e-01 5.96601e-12 5.14046e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -2.957102573501615e-01 -2.957102573345307e-01 1.56308e-11 1.43885e-08 * 2 2.992551917720961e-01 2.992551917668652e-01 5.23098e-12 7.75313e-11 3 2.440348046799170e-01 2.440348046768771e-01 3.03990e-12 5.46796e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -3.165397051857852e-01 -3.165397051941414e-01 8.35620e-12 1.53155e-10 2 1.415119565725171e-01 1.415119565902541e-01 1.77371e-11 6.90887e-10 3 2.722106963925831e-01 2.722106966080903e-01 2.15507e-10 8.50903e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 -3.034947179718228e-01 -3.034947179524974e-01 1.93253e-11 5.49090e-10 2 4.112839184014635e-01 4.112839184011831e-01 2.80387e-13 1.79161e-09 * 3 2.183848400043639e-01 2.183848399944389e-01 9.92495e-12 2.56562e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 2.634861724683841e-01 2.634861724817114e-01 1.33272e-11 8.03667e-11 2 -4.075597078335083e-01 -4.075597078585756e-01 2.50673e-11 4.26256e-11 3 1.275888764254931e-01 1.275888764133797e-01 1.21133e-11 3.29957e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 3.217673776844180e-01 3.217673776877020e-01 3.28393e-12 1.91490e-11 2 -1.268266585420726e-02 -1.268266585829745e-02 4.09018e-12 5.15391e-11 3 2.542351384801209e-01 2.542351384924763e-01 1.23553e-11 1.46472e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -2.815771589663619e-01 -2.815771589680955e-01 1.73367e-12 3.73067e-11 2 1.896868530112443e-01 1.896868530130818e-01 1.83756e-12 1.76654e-11 3 1.351079733225126e-01 1.351079733272134e-01 4.70080e-12 2.98139e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -8.709808498692173e-01 -8.709808498707506e-01 1.53333e-12 6.67844e-11 2 -8.421426107781097e-01 -8.421426107789921e-01 8.82405e-13 2.54516e-11 3 6.151499095717061e-01 6.151499095691602e-01 2.54596e-12 8.16598e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 3.789047968104295e-03 3.789047965106565e-03 2.99773e-12 1.71633e-10 2 -7.903188121281698e-02 -7.903188120165025e-02 1.11667e-11 5.08459e-12 3 -3.072741254145022e-01 -3.072741254047703e-01 9.73188e-12 1.07966e-10 ----------------------------------------------------------------------------------------------------- 13 Mg 1 6.332761052540440e-01 6.332761052501202e-01 3.92375e-12 3.23684e-10 2 -6.780628806489396e-01 -6.780628807318905e-01 8.29509e-11 1.27888e-09 * 3 -4.516993641161491e-01 -4.516993641149938e-01 1.15530e-12 7.43736e-10 ----------------------------------------------------------------------------------------------------- 14 Mg 1 4.337426899391555e-03 4.337426917531533e-03 1.81400e-11 2.67556e-11 2 -9.060675874922436e-02 -9.060675874802611e-02 1.19825e-12 3.81498e-11 3 2.840188287346006e-01 2.840188287383857e-01 3.78508e-12 9.89903e-12 ----------------------------------------------------------------------------------------------------- 15 Mg 1 -6.657968824101984e-02 -6.657968822501367e-02 1.60062e-11 8.63930e-09 * 2 2.397508695009890e-01 2.397508696022116e-01 1.01223e-10 6.00527e-10 3 -3.448533136299913e-01 -3.448533136728811e-01 4.28899e-11 1.56766e-09 * ----------------------------------------------------------------------------------------------------- 16 Mg 1 5.005528358582795e-01 5.005528358955736e-01 3.72942e-11 8.07233e-11 2 3.194232454824800e-01 3.194232454842417e-01 1.76165e-12 1.67033e-11 3 -1.367531088323974e-01 -1.367531088462204e-01 1.38229e-11 2.03317e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 3.315342247697765e-01 3.315342247673697e-01 2.40680e-12 3.14704e-11 2 3.089470386464024e-01 3.089470386599284e-01 1.35260e-11 1.36944e-10 3 -2.182238203891188e-01 -2.182238203849007e-01 4.21818e-12 1.88068e-10 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -1.066326155050266e+00 -1.066326155114928e+00 6.46621e-11 4.93682e-10 2 1.726171656598126e-01 1.726171656547401e-01 5.07253e-12 6.09321e-10 3 -1.292631046831234e+00 -1.292631046778911e+00 5.23226e-11 4.59900e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 8.622166027022728e-02 8.622166026618018e-02 4.04710e-12 4.01535e-11 2 3.114802655896051e-01 3.114802655947838e-01 5.17864e-12 2.09752e-10 3 -1.735081349704861e-01 -1.735081349748449e-01 4.35879e-12 6.10180e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 7.397964497364290e-02 7.397964496949658e-02 4.14632e-12 3.08705e-10 2 -5.046616722945243e-01 -5.046616722963692e-01 1.84486e-12 8.69118e-11 3 2.695327904480603e-01 2.695327904119117e-01 3.61486e-11 2.18239e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.065628114179692e-01 -1.065628114195708e-01 1.60158e-12 9.64535e-11 2 -1.670866137255424e-01 -1.670866138104894e-01 8.49469e-11 1.10944e-09 3 -6.023128169235552e-01 -6.023128168422589e-01 8.12963e-11 2.13188e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.713102251975636e-01 2.713102252234968e-01 2.59332e-11 1.21549e-10 2 -2.675082316812751e-01 -2.675082316857579e-01 4.48275e-12 9.51556e-12 3 -8.646050753973072e-01 -8.646050753679205e-01 2.93867e-11 2.31836e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 1.254011446604915e-02 1.254011446598656e-02 6.25888e-14 5.04552e-11 2 -3.017831651997217e-01 -3.017831652021427e-01 2.42101e-12 1.27087e-11 3 3.738962279562736e-01 3.738962279673734e-01 1.10998e-11 7.16249e-12 ----------------------------------------------------------------------------------------------------- 24 Mg 1 6.099245927245391e-01 6.099245927234789e-01 1.06026e-12 2.66432e-09 * 2 -3.511661071310443e-01 -3.511661071295326e-01 1.51168e-12 5.05929e-09 * 3 1.165373933736946e+00 1.165373933744313e+00 7.36722e-12 1.83236e-10 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -5.621569090752229e-01 -5.621569090795829e-01 4.36007e-12 2.17906e-10 2 -9.289431003321444e-01 -9.289431003302765e-01 1.86795e-12 5.83662e-11 3 -1.281106233700657e+00 -1.281106233699809e+00 8.47544e-13 5.94395e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 8.302201774345069e-01 8.302201774483244e-01 1.38175e-11 1.88678e-10 2 5.600166580809942e-01 5.600166580868301e-01 5.83589e-12 2.61068e-11 3 1.686154297111661e-01 1.686154297079497e-01 3.21643e-12 1.02567e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 3.983682308316581e-01 3.983682308105992e-01 2.10588e-11 1.51853e-10 2 -2.346480975659577e-01 -2.346480975936297e-01 2.76720e-11 3.94485e-09 * 3 3.218410269764618e-01 3.218410270256040e-01 4.91421e-11 1.51553e-10 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -2.461050278591304e-01 -2.461050278644416e-01 5.31111e-12 3.07164e-11 2 6.920314339389154e-01 6.920314339379136e-01 1.00187e-12 3.13555e-11 3 6.228037809453365e-01 6.228037809385613e-01 6.77525e-12 1.28648e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -7.484924647494593e-01 -7.484924647353618e-01 1.40975e-11 9.12104e-11 2 5.155228868010463e-01 5.155228867984151e-01 2.63123e-12 1.28457e-10 3 -1.666631424912992e-01 -1.666631424984072e-01 7.10806e-12 3.83048e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -2.578560749679153e-01 -2.578560749668500e-01 1.06531e-12 1.64208e-11 2 -3.110109805290059e-01 -3.110109805435992e-01 1.45933e-11 5.57411e-11 3 6.341344703394526e-02 6.341344703166647e-02 2.27879e-12 8.07805e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 3.955846615883060e-01 3.955846615711619e-01 1.71441e-11 3.19445e-10 2 1.532372459326439e-01 1.532372459383643e-01 5.72037e-12 1.58671e-10 3 2.904096417784777e-01 2.904096417371757e-01 4.13020e-11 1.10063e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -2.383769288808767e-01 -2.383769288809417e-01 6.50036e-14 1.86144e-10 2 3.016134596525789e-01 3.016134596481790e-01 4.39987e-12 3.33238e-11 3 -3.838070892531101e-01 -3.838070892542008e-01 1.09063e-12 1.55788e-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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 4.18220e-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. MIXED STRUCTURE -- Species = Al Mg | a0 = 4.291481093588738 | (Configuration in file "config-AlMg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 2.665310323710681e-01 2.665310323881006e-01 1.70324e-11 1.21426e-10 2 2.583794816192818e-01 2.583794816122510e-01 7.03082e-12 4.37466e-10 3 2.157374994350732e-01 2.157374994299851e-01 5.08812e-12 8.81289e-08 * ----------------------------------------------------------------------------------------------------- 2 Mg 1 2.586492698525088e-01 2.586492698213656e-01 3.11432e-11 8.47549e-11 2 -5.879987996416884e-01 -5.879987996379628e-01 3.72569e-12 3.09428e-10 3 -1.162027088522770e+00 -1.162027088525916e+00 3.14571e-12 2.24470e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.202352753596462e-01 2.202352753796475e-01 2.00013e-11 9.12463e-11 2 -3.966569479920837e-01 -3.966569479878344e-01 4.24932e-12 7.47181e-11 3 4.307402693457932e-01 4.307402693428652e-01 2.92799e-12 1.85168e-10 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -7.547549879834266e-01 -7.547549879761343e-01 7.29228e-12 2.89988e-10 2 -4.465410686840479e-01 -4.465410686875558e-01 3.50792e-12 2.05730e-10 3 -5.922885633250564e-02 -5.922885633351462e-02 1.00898e-12 4.38019e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 1.463952860830535e-01 1.463952860831263e-01 7.27751e-14 1.10563e-10 2 3.736451335978635e-01 3.736451335597753e-01 3.80882e-11 8.88119e-08 * 3 7.424960485863971e-01 7.424960485971188e-01 1.07218e-11 9.94083e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.171051756736195e-01 -3.171051756930781e-01 1.94587e-11 5.67003e-10 2 -7.966579786990591e-01 -7.966579787199548e-01 2.08957e-11 7.83715e-11 3 2.098946477259450e-01 2.098946477767966e-01 5.08516e-11 5.56462e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 -4.074816795635374e-01 -4.074816795641765e-01 6.39155e-13 3.22903e-11 2 8.437792481905677e-01 8.437792482250199e-01 3.44522e-11 2.53117e-10 3 -2.601797383439626e-01 -2.601797383299866e-01 1.39760e-11 1.86690e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 7.691477497892746e-01 7.691477498212621e-01 3.19875e-11 8.42688e-10 2 -8.295243260406061e-01 -8.295243261065784e-01 6.59723e-11 5.29702e-10 3 -2.181399101437821e-01 -2.181399100565091e-01 8.72731e-11 1.22760e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -4.579651791342276e-01 -4.579651791555149e-01 2.12872e-11 1.88241e-09 2 1.745485258767951e-01 1.745485258752921e-01 1.50294e-12 1.80905e-10 3 -9.111199170423240e-02 -9.111199174508552e-02 4.08531e-11 1.10880e-09 ----------------------------------------------------------------------------------------------------- 10 Mg 1 3.899355899710971e-01 3.899355899140087e-01 5.70884e-11 6.51767e-10 2 -2.380657506394460e-01 -2.380657506429629e-01 3.51694e-12 2.47918e-10 3 2.148612274264489e-01 2.148612274266325e-01 1.83659e-13 6.15567e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 4.862755348246189e-01 4.862755347976785e-01 2.69403e-11 1.25117e-10 2 1.566789798007143e+00 1.566789797903717e+00 1.03425e-10 5.14031e-10 3 8.629287805522657e-01 8.629287805674472e-01 1.51814e-11 1.60542e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 1.897135552612105e-01 1.897135552331016e-01 2.81089e-11 3.68079e-10 2 -4.520262577285749e-01 -4.520262576658055e-01 6.27694e-11 8.95892e-11 3 4.256446290177889e-01 4.256446290305252e-01 1.27363e-11 3.50567e-10 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -1.322892453903133e+00 -1.322892453796727e+00 1.06407e-10 2.89227e-10 2 -9.416698207667656e-01 -9.416698209174560e-01 1.50690e-10 3.77294e-10 3 -2.658624014476558e-01 -2.658624014626452e-01 1.49895e-11 1.19864e-09 ----------------------------------------------------------------------------------------------------- 14 Mg 1 6.492834715043951e-01 6.492834714889244e-01 1.54707e-11 1.58063e-10 2 4.884087285007085e-01 4.884087285009102e-01 2.01728e-13 1.88087e-07 * 3 1.541608311454378e-01 1.541608311559428e-01 1.05050e-11 1.94666e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 5.087067498710295e-02 5.087067497899397e-02 8.10897e-12 2.66564e-10 2 3.820005539175740e-01 3.820005538735984e-01 4.39755e-11 6.45992e-10 3 9.755754566447450e-01 9.755754566243070e-01 2.04380e-11 1.55386e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -3.303280359420571e-01 -3.303280359187877e-01 2.32694e-11 4.72055e-10 2 -1.230050728168886e-01 -1.230050729329615e-01 1.16073e-10 1.02117e-08 * 3 7.998463823654363e-01 7.998463824204198e-01 5.49836e-11 8.59642e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 5.605869926139798e-01 5.605869926098057e-01 4.17411e-12 1.93958e-09 2 7.047324379330020e-01 7.047324379188408e-01 1.41612e-11 1.06050e-09 3 2.919329274461564e-02 2.919329273902561e-02 5.59003e-12 2.33774e-08 * ----------------------------------------------------------------------------------------------------- 18 Al 1 3.166860773510704e-01 3.166860768748663e-01 4.76204e-10 2.22798e-09 2 -7.455348363538991e-01 -7.455348361539951e-01 1.99904e-10 1.55276e-10 3 -6.089277575133865e-01 -6.089277575145009e-01 1.11444e-12 2.33418e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 7.120407811689000e-01 7.120407811032824e-01 6.56176e-11 4.75856e-10 2 -6.894776771949233e-01 -6.894776767956995e-01 3.99224e-10 5.98619e-10 3 -1.291999089051220e-01 -1.291999089944317e-01 8.93097e-11 8.09768e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -7.172756169475663e-01 -7.172756169420774e-01 5.48883e-12 7.58686e-11 2 7.396904880653774e-01 7.396904880584704e-01 6.90703e-12 2.56669e-10 3 -3.874040690257439e-01 -3.874040690007955e-01 2.49484e-11 1.09198e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -3.290462846511200e-01 -3.290462846597891e-01 8.66907e-12 9.27832e-10 2 5.390953530278575e-03 5.390953522435365e-03 7.84321e-12 7.04078e-11 3 -6.310944730975486e-02 -6.310944730786426e-02 1.89060e-12 7.73949e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 -6.706054381164728e-01 -6.706054381369504e-01 2.04776e-11 9.93211e-10 2 2.839282587675820e-01 2.839282587664807e-01 1.10134e-12 1.09946e-10 3 -2.375732913709360e-01 -2.375732913589933e-01 1.19426e-11 1.01089e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.436658600997025e-01 -3.436658600971234e-01 2.57905e-12 3.61176e-11 2 5.091077730318823e-01 5.091077730382463e-01 6.36402e-12 1.55187e-11 3 -3.101678555343555e-01 -3.101678555349422e-01 5.86753e-13 8.19444e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 5.271855546933421e-01 5.271855546948835e-01 1.54143e-12 2.99825e-09 * 2 2.543867122168612e-01 2.543867121731185e-01 4.37427e-11 2.37743e-10 3 -4.741758450122813e-01 -4.741758449826962e-01 2.95851e-11 2.65274e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.471428806417033e-01 -1.471428806384127e-01 3.29059e-12 2.51068e-09 2 3.030578156997493e-01 3.030578157351531e-01 3.54038e-11 2.02978e-09 3 -2.648784061837497e-01 -2.648784061014427e-01 8.23071e-11 5.45736e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 6.305458007551851e-01 6.305458007593276e-01 4.14258e-12 3.39683e-10 2 -4.976890211344758e-01 -4.976890211608824e-01 2.64065e-11 1.12842e-10 3 -6.011311593268611e-01 -6.011311593234423e-01 3.41882e-12 8.27439e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -5.819719541266983e-01 -5.819719540708262e-01 5.58721e-11 2.19810e-10 2 -1.015050735150233e+00 -1.015050735174735e+00 2.45020e-11 1.59005e-10 3 3.751682944621137e-01 3.751682944489178e-01 1.31959e-11 1.12513e-09 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -3.643364795143694e-01 -3.643364795115009e-01 2.86843e-12 4.66497e-11 2 2.711565977782308e-01 2.711565977800757e-01 1.84497e-12 3.00371e-11 3 2.036441266638159e-01 2.036441266841423e-01 2.03264e-11 3.17970e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 6.691657710800520e-01 6.691657712161955e-01 1.36143e-10 4.55400e-09 * 2 7.010382214607513e-01 7.010382200911454e-01 1.36961e-09 4.35989e-09 * 3 4.524814034628550e-01 4.524814034939825e-01 3.11275e-11 8.32380e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -4.680265401518685e-01 -4.680265401486625e-01 3.20599e-12 1.87054e-10 2 -3.294091419579481e-01 -3.294091419552450e-01 2.70306e-12 6.91220e-11 3 -2.890094832330469e-01 -2.890094832537008e-01 2.06539e-11 1.70163e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -3.586505441768477e-01 -3.586505442751913e-01 9.83437e-11 3.58454e-10 2 -3.654670060989135e-01 -3.654670061237192e-01 2.48057e-11 3.31975e-10 3 -2.726517180093782e-01 -2.726517180246811e-01 1.53029e-11 7.09046e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 7.280006929598445e-01 7.280006930593907e-01 9.95463e-11 4.15815e-10 2 5.947337127059058e-01 5.947337125278165e-01 1.78089e-10 3.35393e-10 3 -3.975939616592057e-01 -3.975939616785257e-01 1.93200e-11 1.03126e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 1.50371e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.73468e-09 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 9.73468e-09 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.