!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 Supported species : Cu Zr 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 = Cu | a0 = 3.638568878173828 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 1.998719920197883e-01 1.998719921632657e-01 1.43477e-10 2.12715e-10 2 -2.748644722478682e-02 -2.748644741206013e-02 1.87273e-10 3.24793e-09 * 3 -3.096895280370903e-01 -3.096895280716335e-01 3.45432e-11 6.96286e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.276971093304343e-01 -4.276971094504712e-01 1.20037e-10 5.07610e-10 2 9.657871646113914e-01 9.657871644919688e-01 1.19423e-10 5.23622e-10 3 8.559319307102691e-01 8.559319307208108e-01 1.05417e-11 1.12014e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.910598135679453e-01 2.910598135262910e-01 4.16543e-11 3.76083e-10 2 6.656844883930335e-01 6.656844883566417e-01 3.63918e-11 4.24624e-10 3 9.161629044803558e-01 9.161629045249647e-01 4.46090e-11 1.80472e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 8.311184297968639e-01 8.311184298158715e-01 1.90076e-11 3.02694e-10 2 4.689830023518077e-01 4.689830022657519e-01 8.60558e-11 2.83250e-10 3 7.625012946287795e-01 7.625012945859238e-01 4.28557e-11 4.95517e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 5.018191458784734e-01 5.018191458683585e-01 1.01149e-11 8.33769e-11 2 1.067547942785649e-01 1.067547941705106e-01 1.08054e-10 4.92686e-10 3 3.173033247262721e-01 3.173033247151713e-01 1.11008e-11 3.96483e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -8.245691269863133e-01 -8.245691269570481e-01 2.92653e-11 2.05352e-10 2 5.650449569251038e-01 5.650449567764817e-01 1.48622e-10 1.99701e-10 3 7.704070880098067e-01 7.704070879927772e-01 1.70295e-11 1.84278e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 3.826357010708646e-01 3.826357010901848e-01 1.93202e-11 2.32181e-10 2 -1.553068566744092e+00 -1.553068566643782e+00 1.00311e-10 1.63491e-10 3 -1.802811138877369e+00 -1.802811138911811e+00 3.44422e-11 1.41940e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.609061544300099e+00 -1.609061544201140e+00 9.89595e-11 1.03031e-10 2 -1.178134141964410e+00 -1.178134142031865e+00 6.74547e-11 8.17732e-10 3 -7.663961400801644e-01 -7.663961401114376e-01 3.12732e-11 1.22738e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 1.433651031138521e-01 1.433651031416892e-01 2.78371e-11 9.67204e-11 2 -1.799954810114038e+00 -1.799954810071643e+00 4.23945e-11 3.32602e-10 3 -1.767627080897052e+00 -1.767627080765506e+00 1.31546e-10 3.01225e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -3.847570498620155e-01 -3.847570498447739e-01 1.72415e-11 2.44940e-10 2 2.413376645070330e-01 2.413376644387265e-01 6.83065e-11 1.15923e-10 3 -5.093995521473436e-01 -5.093995521902951e-01 4.29515e-11 2.12625e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.533484331298516e-01 -1.533484331785993e-01 4.87478e-11 8.56481e-10 2 -1.170695477175447e+00 -1.170695477230416e+00 5.49691e-11 4.81686e-10 3 8.121504309006620e-01 8.121504310497034e-01 1.49041e-10 2.60523e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 1.181232650185213e-01 1.181232651178039e-01 9.92826e-11 3.73609e-11 2 1.325038980535527e+00 1.325038980561193e+00 2.56666e-11 3.01035e-10 3 1.811323170955073e+00 1.811323170697254e+00 2.57819e-10 2.97557e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -6.682896114433481e-01 -6.682896114601229e-01 1.67748e-11 8.85188e-10 2 -1.305285099499792e+00 -1.305285099412912e+00 8.68794e-11 7.03930e-11 3 -1.476260769936297e+00 -1.476260770032239e+00 9.59417e-11 4.66358e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -2.303428047681541e-01 -2.303428048059112e-01 3.77570e-11 4.52192e-10 2 2.970736121299198e-01 2.970736121238379e-01 6.08191e-12 2.12141e-10 3 2.221255113243137e-01 2.221255113565756e-01 3.22619e-11 3.98710e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.631543128155226e+00 1.631543128094371e+00 6.08549e-11 8.93209e-10 2 -6.834129292269837e-01 -6.834129292097663e-01 1.72174e-11 1.41976e-09 3 7.405408319036887e-01 7.405408320699370e-01 1.66248e-10 1.03342e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 9.637864891468996e-01 9.637864894349771e-01 2.88078e-10 1.69586e-10 2 1.235385836432047e+00 1.235385836542135e+00 1.10088e-10 3.48074e-10 3 8.215175727537689e-01 8.215175728009216e-01 4.71527e-11 2.12438e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -8.006784425041268e-01 -8.006784424936142e-01 1.05126e-11 2.16296e-09 2 -1.595952413098302e-01 -1.595952413074655e-01 2.36475e-12 8.75080e-11 3 -1.077296502486573e+00 -1.077296502502273e+00 1.57001e-11 1.41726e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.276461480459163e+00 1.276461480550661e+00 9.14979e-11 2.36284e-10 2 1.665095842816830e+00 1.665095842717094e+00 9.97360e-11 3.11436e-10 3 -9.022114729131889e-01 -9.022114732377958e-01 3.24607e-10 1.23043e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 9.529300381832688e-01 9.529300381365103e-01 4.67585e-11 9.45525e-11 2 -7.902188619724536e-01 -7.902188617690946e-01 2.03359e-10 2.66277e-09 * 3 8.231564281044056e-01 8.231564280938005e-01 1.06051e-11 3.41439e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 2.441689687620053e-01 2.441689687534684e-01 8.53689e-12 3.27901e-10 2 8.955473214477571e-01 8.955473213893489e-01 5.84082e-11 7.75559e-11 3 -1.599575659752075e-01 -1.599575660480810e-01 7.28734e-11 3.57449e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.215550536230623e+00 -1.215550536219608e+00 1.10152e-11 2.33072e-10 2 3.341224535074865e-01 3.341224534555771e-01 5.19094e-11 1.62233e-10 3 2.347496960662100e-01 2.347496958047271e-01 2.61483e-10 5.42463e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 3.261823591363595e-01 3.261823589986906e-01 1.37669e-10 5.62670e-10 2 2.281395555185505e+00 2.281395555196634e+00 1.11293e-11 1.92922e-10 3 1.806552415063623e+00 1.806552415041848e+00 2.17755e-11 5.92441e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -4.559324241058478e-01 -4.559324239751378e-01 1.30710e-10 1.09390e-09 2 4.465481983350079e-01 4.465481985175796e-01 1.82572e-10 2.68874e-10 3 -2.958225466753707e-01 -2.958225467151404e-01 3.97697e-11 1.97294e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.440920448239470e-01 1.440920447059841e-01 1.17963e-10 1.74945e-09 2 4.306607477186081e-01 4.306607479111292e-01 1.92521e-10 3.76302e-10 3 -1.127944415333030e+00 -1.127944415419235e+00 8.62044e-11 6.91780e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -5.116747706811857e-01 -5.116747706901020e-01 8.91631e-12 4.22219e-11 2 -1.056824678186552e+00 -1.056824678239052e+00 5.25002e-11 8.13334e-10 3 -9.652294603005268e-01 -9.652294602701211e-01 3.04057e-11 7.62747e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -9.985451514607858e-01 -9.985451514001293e-01 6.06565e-11 1.89680e-10 2 6.077946750836716e-01 6.077946751600396e-01 7.63680e-11 9.00538e-10 3 -1.226947811180796e+00 -1.226947811256511e+00 7.57150e-11 1.26213e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.239314070244245e+00 1.239314070377390e+00 1.33145e-10 8.16880e-10 2 -2.476143158288207e+00 -2.476143158248828e+00 3.93792e-11 1.15103e-10 3 4.691725929130290e-01 4.691725927970711e-01 1.15958e-10 7.34176e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -7.029406215670116e-01 -7.029406214636167e-01 1.03395e-10 7.50450e-10 2 1.126737038448701e+00 1.126737038490341e+00 4.16405e-11 1.23622e-09 3 9.745964956955058e-02 9.745964961632651e-02 4.67759e-11 5.81657e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -9.318419723365287e-01 -9.318419723321060e-01 4.42268e-12 5.19712e-10 2 -1.276394820440836e+00 -1.276394820463628e+00 2.27915e-11 4.21350e-10 3 2.450131176418532e-01 2.450131176566671e-01 1.48140e-11 2.90253e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -5.363607622827632e-01 -5.363607621681286e-01 1.14635e-10 8.13802e-10 2 4.766737218971960e-01 4.766737219890830e-01 9.18871e-11 1.58451e-10 3 -6.553530279481069e-01 -6.553530279435437e-01 4.56324e-12 2.83754e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 5.340920727300068e-01 5.340920726950340e-01 3.49728e-11 3.46861e-09 * 2 -1.468385565658598e+00 -1.468385565493360e+00 1.65238e-10 4.17885e-10 3 5.754573837257513e-01 5.754573838614784e-01 1.35727e-10 3.28901e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 6.710262588816587e-01 6.710262589530792e-01 7.14205e-11 1.31326e-09 2 8.099337432008360e-01 8.099337432440266e-01 4.31906e-11 7.99131e-10 3 7.614216693107042e-01 7.614216692636339e-01 4.70703e-11 9.93827e-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 = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 1.11388e-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 = Zr | a0 = 4.544523906707764 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 5.050900289219377e-01 5.050900288927151e-01 2.92225e-11 8.26467e-11 2 7.629679820779810e-02 7.629679808000556e-02 1.27793e-10 3.62820e-10 3 8.262853573497757e-02 8.262853559290560e-02 1.42072e-10 6.32985e-11 ----------------------------------------------------------------------------------------------------- 2 Zr 1 5.895088302206122e-01 5.895088304177231e-01 1.97111e-10 7.37882e-10 2 -3.365536279757567e-01 -3.365536280081527e-01 3.23960e-11 1.52991e-10 3 -7.322758153018424e-01 -7.322758153624037e-01 6.05613e-11 3.30835e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 7.860248029222384e-01 7.860248029378903e-01 1.56519e-11 6.06247e-11 2 -1.756530162112390e-01 -1.756530164759946e-01 2.64756e-10 5.32677e-10 3 1.631162544200661e-01 1.631162542756327e-01 1.44433e-10 1.69514e-09 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -2.910184072052017e-01 -2.910184072311280e-01 2.59263e-11 7.90564e-10 2 9.832074936325670e-01 9.832074933611084e-01 2.71459e-10 5.21744e-10 3 2.912185633329595e-01 2.912185633293383e-01 3.62116e-12 1.09316e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -1.236522500014330e-01 -1.236522500523495e-01 5.09165e-11 6.36585e-10 2 1.280451429837840e+00 1.280451429973842e+00 1.36001e-10 1.20325e-10 3 8.554697763710095e-01 8.554697763912225e-01 2.02129e-11 2.80681e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -1.951432812593870e-01 -1.951432813296975e-01 7.03105e-11 4.69510e-10 2 -5.081476168669254e-01 -5.081476167286998e-01 1.38226e-10 9.16362e-10 3 1.817063109479432e-01 1.817063109310258e-01 1.69174e-11 8.19101e-10 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -1.875670008050114e-01 -1.875670008328373e-01 2.78259e-11 2.97791e-10 2 4.601673032242528e-01 4.601673032835125e-01 5.92597e-11 4.11860e-10 3 2.064340560847026e-01 2.064340562102787e-01 1.25576e-10 2.49715e-09 ----------------------------------------------------------------------------------------------------- 8 Zr 1 -8.239157950562902e-01 -8.239157950805900e-01 2.42998e-11 1.99987e-09 2 3.586447859954140e-02 3.586447829722907e-02 3.02312e-10 7.22780e-10 3 6.846962227669882e-01 6.846962228599196e-01 9.29314e-11 2.81535e-10 ----------------------------------------------------------------------------------------------------- 9 Zr 1 6.828301746209281e-01 6.828301747288601e-01 1.07932e-10 2.09710e-10 2 -5.530167209697653e-01 -5.530167211293538e-01 1.59589e-10 3.50622e-10 3 9.618501242489873e-01 9.618501242245916e-01 2.43957e-11 1.94646e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -1.479403860766048e+00 -1.479403860681552e+00 8.44953e-11 4.66702e-10 2 5.220841042537363e-01 5.220841043014635e-01 4.77272e-11 3.45301e-10 3 -3.662893689590869e-01 -3.662893688955476e-01 6.35393e-11 5.81096e-10 ----------------------------------------------------------------------------------------------------- 11 Zr 1 5.547651712172647e-01 5.547651712215876e-01 4.32299e-12 1.04319e-09 2 1.503360165818275e-01 1.503360166489313e-01 6.71038e-11 1.88074e-10 3 2.576862052001205e-01 2.576862051872595e-01 1.28609e-11 4.66108e-10 ----------------------------------------------------------------------------------------------------- 12 Zr 1 6.839840113110006e-01 6.839840113229160e-01 1.19154e-11 3.18510e-10 2 -2.726955032899506e-01 -2.726955032137272e-01 7.62235e-11 1.18331e-10 3 -2.316766419619203e-01 -2.316766419654478e-01 3.52754e-12 8.09119e-11 ----------------------------------------------------------------------------------------------------- 13 Zr 1 3.549700703267969e-01 3.549700703087522e-01 1.80447e-11 1.41705e-09 2 -1.484282092218404e+00 -1.484282092087375e+00 1.31029e-10 1.31066e-09 3 -1.006710700035981e+00 -1.006710699495991e+00 5.39990e-10 9.88144e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -1.507027456962609e-01 -1.507027457007042e-01 4.44331e-12 3.06504e-09 * 2 -6.768880391300054e-01 -6.768880391199199e-01 1.00855e-11 1.58699e-10 3 7.113393047399027e-01 7.113393047681502e-01 2.82475e-11 8.58492e-11 ----------------------------------------------------------------------------------------------------- 15 Zr 1 -1.634741758784494e-01 -1.634741754794576e-01 3.98992e-10 6.81250e-10 2 4.159817664584075e-01 4.159817663279586e-01 1.30449e-10 3.44964e-10 3 -5.132732392168557e-01 -5.132732390928907e-01 1.23965e-10 1.04952e-09 ----------------------------------------------------------------------------------------------------- 16 Zr 1 3.492429142873396e-01 3.492429143503017e-01 6.29621e-11 4.00117e-10 2 8.332881820717417e-01 8.332881817095273e-01 3.62214e-10 1.44938e-09 3 1.973077861773081e+00 1.973077862022879e+00 2.49798e-10 1.07545e-09 ----------------------------------------------------------------------------------------------------- 17 Zr 1 5.707775466648233e-01 5.707775466419751e-01 2.28482e-11 5.76450e-10 2 2.815024710930107e-01 2.815024710577460e-01 3.52647e-11 3.08736e-10 3 5.350481132312185e-01 5.350481133165957e-01 8.53773e-11 1.00022e-09 ----------------------------------------------------------------------------------------------------- 18 Zr 1 5.105516298080082e-01 5.105516297179378e-01 9.00704e-11 2.32968e-09 2 5.955621957981095e-01 5.955621956828213e-01 1.15288e-10 1.01824e-10 3 6.671783569641607e-01 6.671783568847997e-01 7.93611e-11 4.16306e-10 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -8.268699839501058e-02 -8.268699825991765e-02 1.35093e-10 9.65318e-10 2 1.118528626227573e+00 1.118528626687394e+00 4.59820e-10 3.63905e-09 * 3 -1.158184731568411e+00 -1.158184731566123e+00 2.28817e-12 2.16053e-10 ----------------------------------------------------------------------------------------------------- 20 Zr 1 5.354786035729666e-01 5.354786033465355e-01 2.26431e-10 3.93643e-10 2 -6.634967253082186e-01 -6.634967254398155e-01 1.31597e-10 1.24611e-09 3 -6.556605710202061e-01 -6.556605710177601e-01 2.44604e-12 2.73749e-10 ----------------------------------------------------------------------------------------------------- 21 Zr 1 -6.887884475766742e-01 -6.887884478013923e-01 2.24718e-10 1.25401e-10 2 7.595319306753986e-02 7.595319275736574e-02 3.10174e-10 5.83413e-10 3 -6.766341831688988e-01 -6.766341831479366e-01 2.09622e-11 1.84371e-10 ----------------------------------------------------------------------------------------------------- 22 Zr 1 -2.667276432242516e-02 -2.667276424590047e-02 7.65247e-11 5.60073e-10 2 -7.504812282551666e-01 -7.504812281874338e-01 6.77328e-11 6.17290e-10 3 -5.648573262292095e-01 -5.648573263140830e-01 8.48736e-11 3.03074e-09 * ----------------------------------------------------------------------------------------------------- 23 Zr 1 -2.526279999216779e-01 -2.526279999066680e-01 1.50099e-11 2.54069e-09 2 5.162475560026625e-01 5.162475560069699e-01 4.30744e-12 4.79221e-10 3 -3.339466774842642e-01 -3.339466776134600e-01 1.29196e-10 3.28938e-10 ----------------------------------------------------------------------------------------------------- 24 Zr 1 -9.750826866278535e-01 -9.750826867790490e-01 1.51196e-10 7.27109e-10 2 5.166819052891664e-01 5.166819051789219e-01 1.10244e-10 1.63025e-10 3 2.968500434119768e-01 2.968500433374165e-01 7.45604e-11 1.32643e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -1.195255584641607e+00 -1.195255584514804e+00 1.26803e-10 2.04327e-10 2 -5.208630082083908e-01 -5.208630080623290e-01 1.46062e-10 3.33842e-10 3 9.986812568596781e-01 9.986812569544703e-01 9.47922e-11 6.91727e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 1.185507617945397e+00 1.185507618064262e+00 1.18865e-10 2.82925e-09 * 2 7.505323302214559e-01 7.505323300527885e-01 1.68667e-10 7.56608e-10 3 -8.770967808595834e-01 -8.770967807173057e-01 1.42278e-10 7.90724e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 1.122754917844996e+00 1.122754917756537e+00 8.84595e-11 2.74811e-11 2 -5.135865522186014e-01 -5.135865525256235e-01 3.07022e-10 1.67337e-10 3 -4.233466899902955e-01 -4.233466899206735e-01 6.96220e-11 1.18680e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 4.650355394061612e-02 4.650355406658097e-02 1.25965e-10 5.03675e-10 2 -6.523738534150891e-01 -6.523738534525976e-01 3.75084e-11 1.41929e-10 3 -3.473326457054424e-01 -3.473326458403153e-01 1.34873e-10 2.23111e-10 ----------------------------------------------------------------------------------------------------- 29 Zr 1 -8.458793988577555e-01 -8.458793991772821e-01 3.19527e-10 6.84017e-10 2 -7.245170848811258e-01 -7.245170849459405e-01 6.48147e-11 6.74038e-10 3 -4.233953651547880e-01 -4.233953653576900e-01 2.02902e-10 1.20176e-09 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -4.846231975454162e-01 -4.846231975423862e-01 3.02997e-12 6.48486e-10 2 -5.665050129845860e-01 -5.665050129486355e-01 3.59505e-11 4.57418e-09 * 3 2.877830745086271e-01 2.877830742830376e-01 2.25589e-10 6.16661e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -3.672772211284568e-01 -3.672772209896472e-01 1.38810e-10 2.87120e-09 * 2 3.499802513997231e-01 3.499802513955558e-01 4.16728e-12 1.91856e-10 3 -2.967592322645274e-01 -2.967592323190282e-01 5.45008e-11 1.49580e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -1.442180579199672e-01 -1.442180579110837e-01 8.88345e-12 5.15929e-10 2 -5.636060200337291e-01 -5.636060199644308e-01 6.92982e-11 2.01373e-10 3 -5.473240916750866e-01 -5.473240913516478e-01 3.23439e-10 5.06406e-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 = 8, direction = 2: |F_model - F_numer| error = ----------------------- = 8.42930e-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 = Cu Zr | a0 = 4.185808632679699 | (Configuration in file "config-CuZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 7.308169827970885e-01 7.308169828109844e-01 1.38959e-11 3.49380e-10 2 7.102085781007568e-01 7.102085782038651e-01 1.03108e-10 4.44532e-10 3 8.676614442481996e-01 8.676614442514083e-01 3.20877e-12 4.05735e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 4.216444826318128e-01 4.216444826567906e-01 2.49778e-11 1.03338e-10 2 4.385161633007026e-01 4.385161632990001e-01 1.70247e-12 3.33741e-10 3 1.015387157163284e+00 1.015387157237057e+00 7.37732e-11 9.94604e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -3.938698931983098e-01 -3.938698931802177e-01 1.80921e-11 3.89234e-10 2 3.488230162547290e-01 3.488230162389584e-01 1.57706e-11 1.03509e-09 3 1.564064741768224e-01 1.564064741015237e-01 7.52987e-11 4.50853e-10 ----------------------------------------------------------------------------------------------------- 4 Zr 1 3.264843140742443e-01 3.264843139837071e-01 9.05372e-11 3.67885e-10 2 2.675409374010476e-01 2.675409374822663e-01 8.12187e-11 1.10081e-09 3 -2.323641602134858e-01 -2.323641602893197e-01 7.58339e-11 9.01180e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.448881550725452e-01 -1.448881550440863e-01 2.84588e-11 4.56373e-11 2 6.576293343249052e-01 6.576293342755937e-01 4.93116e-11 4.53729e-10 3 2.967484820556019e-01 2.967484819384110e-01 1.17191e-10 2.25004e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -2.033383388384652e-01 -2.033383388412886e-01 2.82346e-12 3.81808e-10 2 -5.311257692936698e-01 -5.311257691854354e-01 1.08234e-10 1.19508e-09 3 9.223503573555547e-01 9.223503573414515e-01 1.41032e-11 1.47252e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -7.159018937736819e-01 -7.159018937677901e-01 5.89173e-12 3.70950e-09 * 2 9.740691629572845e-01 9.740691629927938e-01 3.55093e-11 5.69964e-10 3 2.317182338137991e-01 2.317182338143756e-01 5.76539e-13 1.59285e-09 ----------------------------------------------------------------------------------------------------- 8 Zr 1 4.438795384418344e-01 4.438795381556325e-01 2.86202e-10 3.68976e-10 2 6.308710764487840e-02 6.308710769133839e-02 4.64600e-11 1.66795e-10 3 1.278103695697768e-01 1.278103696449673e-01 7.51905e-11 3.02313e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 1.134923244603859e+00 1.134923244609679e+00 5.82023e-12 4.04761e-11 2 5.210601402298715e-02 5.210601406235885e-02 3.93717e-11 2.30743e-10 3 1.035429310193790e+00 1.035429310186358e+00 7.43205e-12 3.81268e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -7.824187966906584e-01 -7.824187965838316e-01 1.06827e-10 3.46652e-10 2 -4.236623547644498e-01 -4.236623547903960e-01 2.59462e-11 3.16325e-10 3 6.113623849362352e-01 6.113623847963360e-01 1.39899e-10 1.27270e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 8.174193213992905e-01 8.174193212261507e-01 1.73140e-10 4.27249e-10 2 3.847248904257188e-01 3.847248904323088e-01 6.59001e-12 1.52335e-09 3 -1.704632988348035e-01 -1.704632989620391e-01 1.27236e-10 2.70731e-10 ----------------------------------------------------------------------------------------------------- 12 Zr 1 7.677001089215479e-01 7.677001088592897e-01 6.22582e-11 5.16928e-10 2 -7.461452245864348e-01 -7.461452246045436e-01 1.81087e-11 1.10714e-10 3 2.926237863421635e-01 2.926237861093837e-01 2.32780e-10 1.62235e-09 ----------------------------------------------------------------------------------------------------- 13 Zr 1 1.770769898170055e-01 1.770769896955653e-01 1.21440e-10 2.62532e-10 2 -6.994806622733726e-02 -6.994806619930453e-02 2.80327e-11 9.32558e-10 3 4.325396347972162e-01 4.325396345150350e-01 2.82181e-10 2.04053e-09 * ----------------------------------------------------------------------------------------------------- 14 Cu 1 -1.067670980947182e+00 -1.067670981026005e+00 7.88227e-11 1.69929e-10 2 -1.074118721612275e+00 -1.074118721524106e+00 8.81692e-11 4.57939e-10 3 5.952216434863656e-01 5.952216434981703e-01 1.18047e-11 9.80602e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -1.010418074166751e+00 -1.010418074244975e+00 7.82241e-11 8.75411e-11 2 1.098142873579521e-01 1.098142874815550e-01 1.23603e-10 2.81353e-10 3 -1.169741740252888e-01 -1.169741739499637e-01 7.53251e-11 2.33046e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -4.357126860732302e-02 -4.357126865021985e-02 4.28968e-11 2.83217e-10 2 -5.972323500234267e-01 -5.972323501574215e-01 1.33995e-10 6.40942e-10 3 7.314631444491322e-01 7.314631441414384e-01 3.07694e-10 1.83589e-09 ----------------------------------------------------------------------------------------------------- 17 Zr 1 -2.144290792423211e-01 -2.144290792684785e-01 2.61574e-11 7.06757e-11 2 -4.644523470840884e-01 -4.644523470756941e-01 8.39434e-12 2.15208e-10 3 -1.485316807844983e+00 -1.485316807914710e+00 6.97276e-11 4.85667e-10 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -7.789309410803348e-03 -7.789309302189767e-03 1.08614e-10 2.06767e-09 * 2 9.900590521211926e-01 9.900590523110216e-01 1.89829e-10 7.05088e-10 3 -1.716954685675529e+00 -1.716954685592454e+00 8.30751e-11 1.58463e-09 ----------------------------------------------------------------------------------------------------- 19 Zr 1 1.245114416972988e+00 1.245114416913818e+00 5.91700e-11 1.43069e-10 2 -7.385405975586802e-01 -7.385405976680324e-01 1.09352e-10 2.30537e-10 3 1.088662932196308e+00 1.088662932217636e+00 2.13287e-11 4.45623e-10 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -8.656128955156246e-01 -8.656128952814522e-01 2.34172e-10 2.40966e-10 2 1.178294476039521e+00 1.178294476114404e+00 7.48830e-11 5.68042e-09 * 3 3.891638922127193e-01 3.891638922300625e-01 1.73432e-11 3.20808e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 5.051314334511180e-01 5.051314334442034e-01 6.91458e-12 8.81438e-10 2 6.711742756764164e-01 6.711742757121276e-01 3.57112e-11 2.36562e-10 3 -3.086895986368995e-01 -3.086895986186773e-01 1.82223e-11 1.07672e-10 ----------------------------------------------------------------------------------------------------- 22 Zr 1 -4.189861348727842e-01 -4.189861349106201e-01 3.78359e-11 5.18631e-10 2 5.739382505991011e-01 5.739382507416587e-01 1.42558e-10 1.69509e-09 3 -1.360406516401552e+00 -1.360406516141868e+00 2.59684e-10 5.40169e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -6.148933322160476e-01 -6.148933321859827e-01 3.00648e-11 2.84195e-10 2 -3.280042100982502e-01 -3.280042103708829e-01 2.72633e-10 1.58519e-10 3 -3.327330878382921e-01 -3.327330878201616e-01 1.81305e-11 1.54088e-10 ----------------------------------------------------------------------------------------------------- 24 Zr 1 -1.972642429416866e+00 -1.972642429326146e+00 9.07197e-11 6.86823e-10 2 -3.932960239947840e-01 -3.932960239507147e-01 4.40693e-11 2.44402e-09 * 3 2.695117423365159e-01 2.695117423649651e-01 2.84492e-11 6.45963e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 6.107791333271453e-01 6.107791333788771e-01 5.17318e-11 3.13621e-11 2 -6.902544097130744e-02 -6.902544090897984e-02 6.23276e-11 2.87193e-10 3 -1.069667281475031e-01 -1.069667280426999e-01 1.04803e-10 2.22251e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -3.009315450036042e-01 -3.009315449559780e-01 4.76262e-11 2.59475e-10 2 -8.809380663044383e-01 -8.809380663995215e-01 9.50833e-11 9.52645e-11 3 -3.163767783647743e-01 -3.163767783791988e-01 1.44245e-11 1.88251e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 5.240690009282616e-01 5.240690009721427e-01 4.38811e-11 4.48244e-10 2 9.861977574896555e-01 9.861977574360943e-01 5.35613e-11 6.20852e-10 3 -2.438162562389508e-01 -2.438162560914252e-01 1.47526e-10 3.33097e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 1.228383308544785e+00 1.228383308624373e+00 7.95886e-11 4.49937e-10 2 -1.386374874642426e+00 -1.386374874582174e+00 6.02529e-11 1.99692e-10 3 -1.143930919166137e+00 -1.143930919145673e+00 2.04639e-11 5.22070e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 3.919166869463858e-01 3.919166869695185e-01 2.31328e-11 2.24729e-10 2 5.284017697277015e-01 5.284017696792964e-01 4.84051e-11 1.20341e-09 3 3.880960471143136e-02 3.880960462937724e-02 8.20541e-11 5.61108e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -8.303856079001743e-01 -8.303856079267031e-01 2.65288e-11 1.91863e-10 2 -9.294633144193442e-01 -9.294633144178862e-01 1.45794e-12 1.85010e-10 3 1.307166539485738e-01 1.307166538097325e-01 1.38841e-10 3.61904e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 5.953804077210257e-01 5.953804077070389e-01 1.39868e-11 3.99537e-10 2 1.362350653355005e+00 1.362350653310032e+00 4.49731e-11 5.79464e-10 3 -6.444600623023565e-01 -6.444600622981266e-01 4.22995e-12 2.05136e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -3.329716357052492e-01 -3.329716355328917e-01 1.72358e-10 1.09979e-09 2 -1.664608365218643e+00 -1.664608365196570e+00 2.20735e-11 3.92292e-10 3 -1.054134174302932e+00 -1.054134174012864e+00 2.90067e-10 1.94557e-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 = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 2.11427e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.42930e-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 8.42930e-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.