Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2019-07-11 05:36:13) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 Supported species : Al Mn Pd random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.210718536376957 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.005192019281746e-01 3.005192019171929e-01 1.09816e-11 3.17034e-11 2 1.846851893610870e-01 1.846851893378175e-01 2.32695e-11 1.25732e-10 3 1.876814030411434e-01 1.876814030177696e-01 2.33739e-11 8.38155e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -3.917283807036113e-01 -3.917283806589238e-01 4.46875e-11 4.63272e-09 2 5.847959505733913e-01 5.847959505721833e-01 1.20803e-12 1.64499e-09 3 2.255015503814042e-01 2.255015500607301e-01 3.20674e-10 2.50699e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 -9.269899321893673e-03 -9.269899124793325e-03 1.97100e-10 2.60759e-10 2 1.911729829833462e-01 1.911729830851500e-01 1.01804e-10 5.40974e-10 3 5.715461704041782e-03 5.715461660090277e-03 4.39515e-11 7.78308e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 2.991577799621792e-01 2.991577803702458e-01 4.08067e-10 1.01701e-09 2 4.780637833493998e-02 4.780637821629887e-02 1.18641e-10 3.32493e-08 * 3 2.534469244676872e-01 2.534469243475057e-01 1.20182e-10 3.09790e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 4.452997096536319e-01 4.452997098487734e-01 1.95142e-10 3.12822e-09 2 -1.725955724974897e-01 -1.725955725217097e-01 2.42200e-11 6.92936e-09 * 3 2.636367580703267e-01 2.636367578227775e-01 2.47549e-10 1.90117e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -2.920119498005045e-01 -2.920119497577301e-01 4.27745e-11 2.71001e-10 2 1.772932143451900e-01 1.772932144170793e-01 7.18892e-11 1.04165e-09 3 2.589639705130143e-01 2.589639703273621e-01 1.85652e-10 5.74636e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.751815067125531e-01 1.751815069003936e-01 1.87840e-10 2.50864e-09 2 -9.301357509197392e-01 -9.301357508469470e-01 7.27922e-11 2.96449e-09 3 -1.211923505876442e+00 -1.211923505696184e+00 1.80259e-10 5.21136e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -9.275552868978488e-01 -9.275552869003317e-01 2.48290e-12 7.64643e-08 * 2 -3.802133668652656e-01 -3.802133669821848e-01 1.16919e-10 2.03776e-09 3 1.469148212202364e-01 1.469148212147859e-01 5.45045e-12 1.25133e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.582477183037212e-01 -1.582477181949606e-01 1.08761e-10 2.34285e-09 2 -9.480393263773760e-01 -9.480393263497586e-01 2.76174e-11 4.87614e-10 3 -7.589444493011870e-01 -7.589444493446028e-01 4.34158e-11 1.63525e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.361736096897827e-01 -1.361736098761665e-01 1.86384e-10 7.46370e-10 2 3.849686094111464e-01 3.849686092258421e-01 1.85304e-10 9.24157e-10 3 -3.600407069873175e-01 -3.600407070306973e-01 4.33799e-11 6.18804e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 6.977779687154466e-01 6.977779689966200e-01 2.81173e-10 5.75022e-10 2 -7.549723481246368e-01 -7.549723478492126e-01 2.75424e-10 1.39810e-09 3 -7.639973465718072e-02 -7.639973456359199e-02 9.35887e-11 3.22625e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -4.369545582194189e-02 -4.369545573370252e-02 8.82394e-11 1.59929e-09 2 8.922263644963774e-01 8.922263644871925e-01 9.18488e-12 1.91475e-10 3 3.997652196517650e-01 3.997652194232491e-01 2.28516e-10 1.19034e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -2.983819541519363e-01 -2.983819541854223e-01 3.34860e-11 9.30164e-10 2 -5.086774339371957e-01 -5.086774341077002e-01 1.70504e-10 2.11222e-09 3 -1.183056495828891e+00 -1.183056495851123e+00 2.22322e-11 1.68935e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -2.511944608201550e-01 -2.511944609781316e-01 1.57977e-10 1.97228e-09 2 -2.847804593603588e-01 -2.847804596398774e-01 2.79519e-10 2.27338e-10 3 2.951303474884386e-01 2.951303475185827e-01 3.01441e-11 6.78226e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.117693859529275e+00 1.117693859360742e+00 1.68533e-10 1.04023e-09 2 2.877063721962708e-01 2.877063721469781e-01 4.92927e-11 9.28117e-10 3 5.251462319091043e-01 5.251462318143424e-01 9.47619e-11 6.72281e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 3.748845328457352e-01 3.748845327351580e-01 1.10577e-10 2.50222e-10 2 7.171527871749700e-01 7.171527871754261e-01 4.56080e-13 1.24729e-09 3 6.153159893576683e-01 6.153159893269232e-01 3.07451e-11 9.97726e-08 * ----------------------------------------------------------------------------------------------------- 17 Al 1 2.042605165412648e-01 2.042605165592062e-01 1.79414e-11 1.24365e-10 2 2.367552857132696e-01 2.367552857393603e-01 2.60907e-11 4.10369e-10 3 -1.525798353532338e-01 -1.525798353592054e-01 5.97158e-12 1.17144e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.081421208063872e-01 2.081421210798026e-01 2.73415e-10 1.77727e-09 2 2.896492755426455e-01 2.896492755017938e-01 4.08517e-11 1.99879e-09 3 -1.319365678291723e-01 -1.319365677567535e-01 7.24188e-11 1.56104e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.208324821265737e-01 2.208324822381195e-01 1.11546e-10 3.62765e-09 2 2.182290052381936e-01 2.182290052640526e-01 2.58591e-11 2.94218e-10 3 -1.381573551636053e-01 -1.381573551957468e-01 3.21415e-11 4.42932e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 2.758044634708528e-01 2.758044632948512e-01 1.76002e-10 1.47392e-09 2 1.572995676776832e-01 1.572995675097753e-01 1.67908e-10 6.11712e-10 3 -2.739810207677498e-01 -2.739810207499312e-01 1.78186e-11 3.07118e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -7.376619039504895e-01 -7.376619038616035e-01 8.88860e-11 5.04858e-10 2 -3.805049231333838e-02 -3.805049242150650e-02 1.08168e-10 1.68458e-09 3 3.775664404648722e-01 3.775664404532730e-01 1.15992e-11 9.00335e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.516142097591861e-01 2.516142097284941e-01 3.06920e-11 1.11584e-10 2 1.233232029206040e+00 1.233232029370974e+00 1.64934e-10 8.96885e-10 3 9.727206767352580e-01 9.727206765134477e-01 2.21810e-10 3.81168e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.667906742418073e-01 -3.667906742157515e-01 2.60558e-11 4.72692e-10 2 2.652550717991469e-01 2.652550719609887e-01 1.61842e-10 1.34005e-09 3 -2.629082200443354e-01 -2.629082200346421e-01 9.69330e-12 1.43510e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.714463171749081e-02 -2.714463168043065e-02 3.70602e-11 1.39639e-09 2 9.877176478549679e-02 9.877176483655944e-02 5.10627e-11 2.10771e-09 3 -3.100045848762666e-01 -3.100045848702619e-01 6.00475e-12 1.64176e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -6.932401851512677e-01 -6.932401851128420e-01 3.84257e-11 2.88740e-10 2 -5.736822281443097e-01 -5.736822280087396e-01 1.35570e-10 4.63102e-10 3 1.021670258301667e+00 1.021670258255230e+00 4.64373e-11 3.62373e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 2.270067067081526e-02 2.270067053219040e-02 1.38625e-10 2.76227e-10 2 4.072246316716706e-01 4.072246317371148e-01 6.54442e-11 1.58128e-09 3 -2.788536249703794e-01 -2.788536250863313e-01 1.15952e-10 1.99417e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.480064182055068e-01 5.480064180476326e-01 1.57874e-10 1.05322e-09 2 -1.300946223726763e+00 -1.300946223681996e+00 4.47677e-11 8.24430e-10 3 6.815876626464785e-02 6.815877067765734e-02 4.41301e-09 8.12937e-09 * ----------------------------------------------------------------------------------------------------- 28 Al 1 -4.638319108688430e-01 -4.638319109286455e-01 5.98026e-11 2.15019e-09 2 3.823234996446080e-01 3.823234996121552e-01 3.24528e-11 6.82271e-10 3 -2.962102935314965e-01 -2.962102935577718e-01 2.62753e-11 6.46533e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.637741811385764e-01 -2.637741814935539e-01 3.54977e-10 3.10827e-09 2 -4.459588758149839e-01 -4.459588756791609e-01 1.35823e-10 3.04496e-10 3 1.383532885786855e-01 1.383532885843870e-01 5.70155e-12 4.01440e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -2.299934612280800e-01 -2.299934613084736e-01 8.03936e-11 1.56948e-09 2 9.786330850873992e-02 9.786330982807293e-02 1.31933e-09 1.90098e-09 3 -4.544661905125757e-01 -4.544661924342441e-01 1.92167e-09 5.01463e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -1.566287991089747e-02 -1.566287995657534e-02 4.56779e-11 2.00803e-09 2 -6.088420510066488e-01 -6.088420521053912e-01 1.09874e-09 5.07628e-09 3 2.376085427335467e-01 2.376085428255326e-01 9.19859e-11 3.80825e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.644831027912655e-01 1.644831028997733e-01 1.08508e-10 8.09355e-10 2 9.248284042389279e-02 9.248284045258455e-02 2.86918e-11 7.80643e-10 3 -1.038340651836753e-01 -1.038340651245878e-01 5.90875e-11 1.91194e-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 = 3, direction = 1: |F_model - F_numer| error = ----------------------- = 2.12624e-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 = Mn | a0 = 3.4745796203613293 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 3.620850598225888e+00 3.620850598269508e+00 4.36202e-11 1.50545e-09 2 4.241017888698142e+00 4.241017888543790e+00 1.54352e-10 1.79351e-09 3 5.647440939063058e+00 5.647440938870059e+00 1.92999e-10 4.22415e-07 * ----------------------------------------------------------------------------------------------------- 2 Mn 1 -2.340368278721743e+00 -2.340368278377822e+00 3.43921e-10 1.54542e-09 2 -3.622714541566983e+00 -3.622714541526217e+00 4.07656e-11 1.75031e-09 3 2.465260372504201e+00 2.465260372649258e+00 1.45057e-10 2.11638e-09 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -3.603802541282010e+00 -3.603802540564520e+00 7.17490e-10 2.58315e-09 2 2.556522858849498e+00 2.556522858762904e+00 8.65938e-11 1.18837e-09 3 -2.085813308158803e+00 -2.085813307713918e+00 4.44885e-10 3.30618e-09 ----------------------------------------------------------------------------------------------------- 4 Mn 1 4.278958795718420e+00 4.278958796381775e+00 6.63355e-10 2.93264e-09 2 -3.894050814977511e+00 -3.894050814471878e+00 5.05634e-10 5.80783e-08 * 3 -1.805518051409832e+00 -1.805518051408692e+00 1.13975e-12 1.19543e-10 ----------------------------------------------------------------------------------------------------- 5 Mn 1 1.904295802350859e+00 1.904295802392419e+00 4.15599e-11 1.84123e-09 2 6.126024754208590e+00 6.126024754339507e+00 1.30917e-10 6.23223e-09 3 4.719172125598929e+00 4.719172125767267e+00 1.68338e-10 2.47400e-09 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -4.989590502322607e+00 -4.989590502101709e+00 2.20898e-10 4.46476e-09 2 -2.126186222572587e+00 -2.126186223828376e+00 1.25579e-09 9.84194e-09 3 6.187263212678336e+00 6.187263212081395e+00 5.96941e-10 4.26799e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -5.887129751350219e+00 -5.887129751066211e+00 2.84008e-10 1.11789e-09 2 5.209194361461945e+00 5.209194361704135e+00 2.42190e-10 2.50945e-09 3 -1.628588141309845e+00 -1.628588141291580e+00 1.82652e-11 1.11404e-09 ----------------------------------------------------------------------------------------------------- 8 Mn 1 2.762971317943955e+00 2.762971322151266e+00 4.20731e-09 2.29842e-09 2 -2.233001388582476e+00 -2.233001387935007e+00 6.47470e-10 2.22447e-08 * 3 -2.816374388056497e+00 -2.816374387111295e+00 9.45203e-10 4.40452e-09 ----------------------------------------------------------------------------------------------------- 9 Mn 1 4.587571875407089e+00 4.587571875644664e+00 2.37575e-10 8.48895e-10 2 1.567267024922961e+00 1.567267025243525e+00 3.20564e-10 6.80953e-10 3 5.339653869096187e+00 5.339653869380181e+00 2.83994e-10 4.39857e-09 ----------------------------------------------------------------------------------------------------- 10 Mn 1 -1.715982547305717e+00 -1.715982547505344e+00 1.99628e-10 1.13100e-09 2 -2.387039673499708e+00 -2.387039673456488e+00 4.32205e-11 8.55796e-10 3 3.661340680596955e+00 3.661340680379588e+00 2.17367e-10 5.24991e-10 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -2.010946916463979e+00 -2.010946916040456e+00 4.23523e-10 2.25813e-09 2 4.717325297831411e-01 4.717325302452995e-01 4.62158e-10 9.39565e-09 3 -8.781689563401369e-01 -8.781689552330304e-01 1.10711e-09 7.41543e-09 ----------------------------------------------------------------------------------------------------- 12 Mn 1 5.369394844050008e+00 5.369394844080307e+00 3.02984e-11 2.94282e-09 2 -5.086304270144752e+00 -5.086304270288557e+00 1.43805e-10 1.16058e-09 3 -1.343478363039253e+00 -1.343478362745713e+00 2.93540e-10 1.32092e-09 ----------------------------------------------------------------------------------------------------- 13 Mn 1 3.423833748080678e+00 3.423833747354630e+00 7.26048e-10 9.65457e-10 2 2.145659712241067e+00 2.145659712242249e+00 1.18217e-12 1.47698e-09 3 2.344147604604442e+00 2.344147604560237e+00 4.42060e-11 3.54071e-10 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -2.634043366444307e+00 -2.634043366679167e+00 2.34860e-10 3.29065e-09 2 -2.045408727870736e+00 -2.045408728049374e+00 1.78638e-10 1.86734e-08 * 3 3.636533016729845e+00 3.636533016129995e+00 5.99850e-10 3.08248e-09 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -3.995022692440513e+00 -3.995022692026022e+00 4.14491e-10 1.12974e-09 2 9.025787426262577e-01 9.025787425868766e-01 3.93811e-11 3.82163e-10 3 -6.703290044603103e-01 -6.703290043446393e-01 1.15671e-10 4.09783e-10 ----------------------------------------------------------------------------------------------------- 16 Mn 1 8.234727174013229e-01 8.234727178914256e-01 4.90103e-10 2.14677e-07 * 2 -4.553374226692415e+00 -4.553374227017154e+00 3.24739e-10 1.06398e-09 3 -2.566840134724456e-01 -2.566840135499290e-01 7.74834e-11 1.31489e-08 ----------------------------------------------------------------------------------------------------- 17 Mn 1 4.652583833046635e+00 4.652583833115369e+00 6.87344e-11 3.84748e-09 2 5.909682299862617e+00 5.909682299990862e+00 1.28246e-10 2.72355e-09 3 -1.720069173662127e+00 -1.720069173381548e+00 2.80579e-10 8.00368e-09 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -2.583761611144021e+00 -2.583761611281660e+00 1.37639e-10 1.77312e-09 2 -2.608131868711236e+00 -2.608131867994630e+00 7.16607e-10 1.60987e-09 3 4.049783038988601e+00 4.049783039095246e+00 1.06644e-10 1.87538e-09 ----------------------------------------------------------------------------------------------------- 19 Mn 1 9.006773618824589e-01 9.006773576621967e-01 4.22026e-09 7.00372e-09 2 6.232333221835028e+00 6.232333221948232e+00 1.13204e-10 1.17628e-09 3 -4.989581667609681e+00 -4.989581667979436e+00 3.69755e-10 5.79459e-10 ----------------------------------------------------------------------------------------------------- 20 Mn 1 5.709473479093114e+00 5.709473478644433e+00 4.48680e-10 3.83785e-09 2 4.072992858253347e-01 4.072992860892825e-01 2.63948e-10 6.50947e-10 3 -5.238322114463429e+00 -5.238322114542674e+00 7.92451e-11 1.11168e-08 ----------------------------------------------------------------------------------------------------- 21 Mn 1 5.556699447552219e-01 5.556699448445765e-01 8.93546e-11 1.31421e-10 2 4.847864448397010e+00 4.847864447377543e+00 1.01947e-09 2.72318e-09 3 3.008877786382054e+00 3.008877786321386e+00 6.06679e-11 6.24154e-09 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -2.441634692763794e+00 -2.441634691834197e+00 9.29597e-10 2.76736e-09 2 -9.516561714122130e-01 -9.516561719304545e-01 5.18241e-10 1.25747e-09 3 1.766221490263726e+00 1.766221490321182e+00 5.74563e-11 2.64071e-09 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -4.781994087320633e+00 -4.781994087338530e+00 1.78977e-11 1.48396e-09 2 4.271923294512034e+00 4.271923294196861e+00 3.15174e-10 1.78825e-09 3 -3.488640110034879e+00 -3.488640109745981e+00 2.88898e-10 1.26250e-09 ----------------------------------------------------------------------------------------------------- 24 Mn 1 1.428288812120825e+00 1.428288812700642e+00 5.79816e-10 5.30311e-09 2 -2.961473829672654e+00 -2.961473829197641e+00 4.75012e-10 3.09926e-09 3 -6.049635217398470e+00 -6.049635217949453e+00 5.50982e-10 1.46782e-09 ----------------------------------------------------------------------------------------------------- 25 Mn 1 3.119489582533817e+00 3.119489581523675e+00 1.01014e-09 7.05938e-09 2 8.443562529791240e-01 8.443562537971169e-01 8.17993e-10 5.32641e-09 3 2.122140007878548e+00 2.122140008017189e+00 1.38642e-10 6.14866e-09 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -8.924737333364956e-01 -8.924737330195038e-01 3.16992e-10 4.10586e-09 2 -1.609876465048630e+00 -1.609876464764640e+00 2.83990e-10 1.68048e-09 3 9.001092544223002e-01 9.001092543896080e-01 3.26922e-11 4.01181e-09 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -1.751442042945012e+00 -1.751442042966289e+00 2.12768e-11 9.03300e-09 2 1.010862484264896e+00 1.010862484593981e+00 3.29085e-10 1.53713e-09 3 -2.087002903321955e+00 -2.087002902972091e+00 3.49863e-10 3.06386e-09 ----------------------------------------------------------------------------------------------------- 28 Mn 1 3.253329407216135e+00 3.253329407132692e+00 8.34435e-11 4.03917e-09 2 -4.923191053785816e+00 -4.923191053977526e+00 1.91710e-10 2.12504e-09 3 -4.283730013446895e+00 -4.283730013227311e+00 2.19584e-10 3.72539e-09 ----------------------------------------------------------------------------------------------------- 29 Mn 1 3.124617732833065e+00 3.124617732099830e+00 7.33235e-10 2.11322e-09 2 3.240314878490700e+00 3.240314878060970e+00 4.29730e-10 6.49495e-09 3 2.816989878211343e+00 2.816989877156539e+00 1.05480e-09 1.75084e-08 * ----------------------------------------------------------------------------------------------------- 30 Mn 1 -6.943867762817991e+00 -6.943867762748390e+00 6.96012e-11 2.37389e-09 2 -6.434856738178707e+00 -6.434856738070774e+00 1.07932e-10 1.15398e-09 3 1.943107255120638e+00 1.943107255274361e+00 1.53723e-10 1.81718e-09 ----------------------------------------------------------------------------------------------------- 31 Mn 1 -5.815502651482182e+00 -5.815502651395158e+00 8.70246e-11 7.18359e-11 2 1.145790831144134e+00 1.145790830935463e+00 2.08670e-10 1.50993e-09 3 -5.038268105160287e+00 -5.038268105171157e+00 1.08695e-11 1.98064e-09 ----------------------------------------------------------------------------------------------------- 32 Mn 1 2.872083325481730e+00 2.872083326019047e+00 5.37317e-10 9.47262e-10 2 -5.693158877386052e+00 -5.693158878930812e+00 1.54476e-09 1.21162e-08 3 -6.227837000794325e+00 -6.227837005897825e+00 5.10350e-09 1.19715e-08 ----------------------------------------------------------------------------------------------------- * 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 = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 4.68565e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pd | a0 = 3.921141242980959 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 9.015359729895638e-01 9.015359728500615e-01 1.39502e-10 1.00484e-09 2 -2.647062486229565e+00 -2.647062486417381e+00 1.87816e-10 1.30668e-09 3 -2.435130441155575e+00 -2.435130441150762e+00 4.81304e-12 9.82887e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -1.125675658380284e+00 -1.125675658429883e+00 4.95992e-11 5.63780e-10 2 3.400834057979928e-01 3.400834060051119e-01 2.07119e-10 1.66500e-09 3 2.121294250520073e+00 2.121294250516892e+00 3.18057e-12 1.95738e-09 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -2.594644754647352e+00 -2.594644754836081e+00 1.88729e-10 6.83373e-10 2 9.787063257318332e-01 9.787063253599377e-01 3.71896e-10 1.21308e-09 3 -4.596442874741214e+00 -4.596442875378477e+00 6.37263e-10 1.82056e-08 * ----------------------------------------------------------------------------------------------------- 4 Pd 1 1.636399853765460e+00 1.636399853357388e+00 4.08072e-10 4.94415e-09 2 2.548842138307691e+00 2.548842137934005e+00 3.73686e-10 8.36507e-10 3 3.151040935975739e+00 3.151040936291893e+00 3.16154e-10 1.69734e-09 ----------------------------------------------------------------------------------------------------- 5 Pd 1 1.403742569203871e+00 1.403742569091420e+00 1.12451e-10 4.27948e-09 2 8.187833689312561e-01 8.187833690270089e-01 9.57527e-11 7.53963e-10 3 2.177799484554372e+00 2.177799484660181e+00 1.05809e-10 3.46417e-09 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -2.401044626576323e+00 -2.401044626835988e+00 2.59665e-10 1.67008e-09 2 -4.965999360593926e-01 -4.965999359813953e-01 7.79972e-11 2.02494e-09 3 1.958442735994830e+00 1.958442736379483e+00 3.84653e-10 8.42191e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -5.838368415250820e-01 -5.838368415636517e-01 3.85697e-11 2.88337e-09 2 1.252621707523877e+00 1.252621707296992e+00 2.26885e-10 8.32018e-10 3 -1.531693484573354e+00 -1.531693484471559e+00 1.01795e-10 2.25097e-09 ----------------------------------------------------------------------------------------------------- 8 Pd 1 2.034838561793787e+00 2.034838562087361e+00 2.93574e-10 1.07235e-09 2 -3.198008493462713e+00 -3.198008493320530e+00 1.42183e-10 1.84366e-09 3 -2.263601914883132e+00 -2.263601914507403e+00 3.75729e-10 8.96269e-10 ----------------------------------------------------------------------------------------------------- 9 Pd 1 2.157863225696181e+00 2.157863225711084e+00 1.49036e-11 1.75086e-09 2 -5.783754406241185e+00 -5.783754406060468e+00 1.80717e-10 1.31731e-09 3 -6.637738296387084e+00 -6.637738296703873e+00 3.16788e-10 7.20709e-09 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -8.774881005942216e-01 -8.774881006501402e-01 5.59186e-11 3.22860e-09 2 -1.718568508810491e+00 -1.718568508741961e+00 6.85298e-11 1.33750e-09 3 1.390388530951168e+00 1.390388531385324e+00 4.34155e-10 3.05914e-09 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -4.798415931848075e+00 -4.798415928539927e+00 3.30815e-09 3.89017e-09 2 2.999932166562832e+00 2.999932167796986e+00 1.23415e-09 5.46897e-09 3 -3.792444203092797e+00 -3.792444203604099e+00 5.11301e-10 2.92812e-09 ----------------------------------------------------------------------------------------------------- 12 Pd 1 1.674209437859197e+00 1.674209435992406e+00 1.86679e-09 7.39921e-09 2 5.787268961685375e+00 5.787268962201146e+00 5.15771e-10 2.86570e-09 3 6.654644090763617e+00 6.654644091073084e+00 3.09466e-10 1.60370e-09 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -3.956436965640009e-01 -3.956436966823620e-01 1.18361e-10 1.02378e-09 2 -8.145249627440466e-01 -8.145249626866736e-01 5.73730e-11 2.37581e-10 3 1.264206727437723e+00 1.264206727075541e+00 3.62182e-10 1.75921e-09 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -1.422196469158281e-01 -1.422196473554641e-01 4.39636e-10 6.47396e-10 2 -6.647247659648767e-01 -6.647247659610495e-01 3.82727e-12 2.01816e-09 3 4.094505404474299e-01 4.094505403131493e-01 1.34281e-10 1.06512e-09 ----------------------------------------------------------------------------------------------------- 15 Pd 1 6.218759284617270e-01 6.218759284532995e-01 8.42748e-12 1.03390e-09 2 1.701709751240821e+00 1.701709751027615e+00 2.13205e-10 2.55041e-09 3 -1.820623585591101e+00 -1.820623585412481e+00 1.78620e-10 2.44138e-09 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -1.015658897817437e+00 -1.015658897673698e+00 1.43739e-10 4.94254e-08 * 2 -1.183887988660949e-01 -1.183887987160485e-01 1.50046e-10 2.90147e-09 3 1.330188644965192e+00 1.330188644800017e+00 1.65175e-10 2.83225e-09 ----------------------------------------------------------------------------------------------------- 17 Pd 1 4.479677466940297e-01 4.479677468003591e-01 1.06329e-10 2.73358e-09 2 1.145979601885272e+00 1.145979601660089e+00 2.25183e-10 1.10313e-09 3 8.308883330606628e-01 8.308883330503181e-01 1.03447e-11 8.58175e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.566424425002409e+00 -1.566424425244132e+00 2.41724e-10 2.15993e-09 2 1.796689174938825e+00 1.796689174673558e+00 2.65267e-10 1.21654e-08 * 3 5.185789688874421e-01 5.185789688160760e-01 7.13661e-11 2.66500e-09 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -1.718748633336102e-01 -1.718748611876707e-01 2.14594e-09 1.91426e-08 * 2 1.168922628330313e+00 1.168922629790536e+00 1.46022e-09 6.12988e-09 3 -1.419449030251336e+00 -1.419449030156625e+00 9.47109e-11 3.41025e-09 ----------------------------------------------------------------------------------------------------- 20 Pd 1 9.464083403502848e-01 9.464083380596812e-01 2.29060e-09 8.62995e-09 2 -8.050724627716379e-01 -8.050724614985757e-01 1.27306e-09 6.48996e-09 3 -9.227016616508231e-01 -9.227016615466234e-01 1.04200e-10 8.32858e-10 ----------------------------------------------------------------------------------------------------- 21 Pd 1 3.713471155358251e+00 3.713471155232147e+00 1.26104e-10 2.82239e-09 2 -2.404271797461152e-01 -2.404271797878716e-01 4.17564e-11 4.12923e-09 3 3.868647728712732e+00 3.868647728718857e+00 6.12532e-12 3.61869e-09 ----------------------------------------------------------------------------------------------------- 22 Pd 1 -7.247074319206956e-01 -7.247074320328115e-01 1.12116e-10 1.65798e-09 2 -1.227903949011104e+00 -1.227903949156379e+00 1.45275e-10 1.17161e-10 3 2.734133541858587e+00 2.734133542149071e+00 2.90485e-10 2.07204e-09 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -1.121361068383219e+00 -1.121361067790355e+00 5.92863e-10 1.06711e-09 2 1.286013743811108e+00 1.286013743870409e+00 5.93006e-11 1.60915e-09 3 -1.474481158633998e+00 -1.474481158402959e+00 2.31039e-10 1.71621e-09 ----------------------------------------------------------------------------------------------------- 24 Pd 1 4.031497141209414e-01 4.031497137716737e-01 3.49268e-10 3.84970e-09 2 -2.973314091341008e+00 -2.973314091205884e+00 1.35125e-10 1.05199e-09 3 -1.006661191304028e+00 -1.006661191478342e+00 1.74314e-10 3.57141e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 8.406698837026427e-01 8.406698837948580e-01 9.22152e-11 7.61047e-10 2 5.955974186215102e-01 5.955974183677675e-01 2.53743e-10 8.23341e-09 3 1.147266783740063e+00 1.147266782685662e+00 1.05440e-09 4.84115e-09 ----------------------------------------------------------------------------------------------------- 26 Pd 1 4.181754197105216e-01 4.181754200413036e-01 3.30782e-10 5.76534e-09 2 -2.799985147388566e+00 -2.799985147145923e+00 2.42643e-10 1.10534e-09 3 -7.039278925385913e-01 -7.039278931674641e-01 6.28873e-10 9.40490e-09 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -2.285774817286137e+00 -2.285774816973751e+00 3.12386e-10 1.08451e-09 2 9.719695402971140e-01 9.719695396797987e-01 6.17315e-10 9.79642e-10 3 -1.064617826181163e+00 -1.064617826221385e+00 4.02223e-11 5.31732e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 1.391490783431442e-01 1.391490784181111e-01 7.49669e-11 8.37564e-10 2 -9.521633088889953e-01 -9.521633088921443e-01 3.14904e-12 7.85958e-10 3 -6.906062624525441e-03 -6.906062639571206e-03 1.50458e-11 2.77396e-09 ----------------------------------------------------------------------------------------------------- 29 Pd 1 2.979295413750687e+00 2.979295413951254e+00 2.00567e-10 1.89317e-09 2 1.069144782476723e+00 1.069144782174896e+00 3.01827e-10 3.00673e-10 3 1.737927631972094e+00 1.737927631858164e+00 1.13930e-10 5.52260e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -5.559491350923087e-01 -5.559491343110537e-01 7.81255e-10 8.62436e-10 2 -1.736451220226640e+00 -1.736451220280759e+00 5.41194e-11 2.09398e-09 3 -1.995224326958747e-01 -1.995224326609019e-01 3.49729e-11 8.96260e-11 ----------------------------------------------------------------------------------------------------- 31 Pd 1 8.870623615177121e-01 8.870623610672059e-01 4.50506e-10 4.38297e-09 2 6.785041357970376e-01 6.785041357038177e-01 9.32199e-11 1.99940e-08 * 3 -1.673284882507650e+00 -1.673284882478181e+00 2.94684e-11 6.94737e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -8.450947674310166e-01 -8.450947681986896e-01 7.67673e-10 4.09990e-09 2 1.036180865812851e+00 1.036180866635843e+00 8.22992e-10 4.17786e-09 3 2.543280089705253e-01 2.543280088938473e-01 7.66779e-11 3.80394e-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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 3.09125e-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 Mn Pd | a0 = 3.7738490486635445 | (Configuration in file "config-AlMnPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 2.197724569443952e-01 2.197724568320981e-01 1.12297e-10 3.71249e-10 2 6.754856291676742e-01 6.754856292022342e-01 3.45600e-11 1.48566e-10 3 7.310236187286964e-01 7.310236189456197e-01 2.16923e-10 4.65470e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 1.323144361002433e+00 1.323144360391298e+00 6.11135e-10 3.87580e-09 2 -6.285794765847877e+00 -6.285794765942162e+00 9.42855e-11 8.02168e-10 3 -4.270480166212255e+00 -4.270480165850038e+00 3.62217e-10 3.88106e-09 ----------------------------------------------------------------------------------------------------- 3 Pd 1 1.233315988427506e+00 1.233315987753640e+00 6.73866e-10 1.16922e-09 2 -8.405819832085094e-01 -8.405819831743895e-01 3.41199e-11 6.35218e-09 3 -6.849970302006976e-01 -6.849970302189717e-01 1.82742e-11 3.05154e-09 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -1.712462993420071e+00 -1.712462993104624e+00 3.15446e-10 4.11661e-09 2 -1.428253111761800e+00 -1.428253107253746e+00 4.50805e-09 7.22082e-09 3 9.214745109190374e-01 9.214745108652150e-01 5.38224e-11 1.52662e-09 ----------------------------------------------------------------------------------------------------- 5 Mn 1 1.251678075912697e+00 1.251678075977382e+00 6.46851e-11 3.79693e-09 2 8.191861400449025e-01 8.191861398293431e-01 2.15559e-10 1.10989e-09 3 1.364808764898558e+00 1.364808765278581e+00 3.80023e-10 1.21042e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.157440344788233e-01 -8.157440343898472e-01 8.89760e-11 1.60889e-09 2 3.824999678473374e-01 3.824999675930008e-01 2.54337e-10 3.71169e-09 3 -1.450348374265025e+00 -1.450348373830894e+00 4.34131e-10 2.45275e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.865427133074389e+00 2.865427133113158e+00 3.87690e-11 2.66383e-10 2 -1.362775359430292e+00 -1.362775359613052e+00 1.82760e-10 1.30797e-09 3 1.232282238853104e-01 1.232282244666893e-01 5.81379e-10 4.68524e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -4.465646954521931e+00 -4.465646954659314e+00 1.37383e-10 1.55262e-09 2 3.096174090764512e+00 3.096174090578601e+00 1.85911e-10 1.56004e-09 3 -3.347073973258531e-01 -3.347073974366274e-01 1.10774e-10 8.34953e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -3.273241907887567e+00 -3.273241907994775e+00 1.07208e-10 2.72166e-09 2 -4.148750348087418e-01 -4.148750349024186e-01 9.36768e-11 1.17342e-09 3 -1.829626481581539e+00 -1.829626481705533e+00 1.23994e-10 5.22584e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 3.257472751091512e+00 3.257472751015009e+00 7.65024e-11 1.30108e-09 2 2.167114662036493e+00 2.167114661685477e+00 3.51016e-10 4.46607e-09 3 -1.718926223596380e+00 -1.718926223627179e+00 3.07991e-11 1.29374e-09 ----------------------------------------------------------------------------------------------------- 11 Pd 1 2.660612273645303e+00 2.660612273807654e+00 1.62351e-10 2.63496e-09 2 2.564905156759256e+00 2.564905155858617e+00 9.00639e-10 3.59513e-08 * 3 7.183751273781128e+00 7.183751274642271e+00 8.61143e-10 5.96786e-09 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -1.936137151733546e+00 -1.936137151683672e+00 4.98737e-11 4.06443e-09 2 1.127602667765406e+00 1.127602667804490e+00 3.90838e-11 1.97405e-09 3 2.663237166215220e+00 2.663237166240719e+00 2.54992e-11 4.88225e-10 ----------------------------------------------------------------------------------------------------- 13 Mn 1 3.041826882403535e+00 3.041826882046437e+00 3.57099e-10 2.86314e-09 2 1.334948290385582e+00 1.334948290393462e+00 7.88036e-12 9.57347e-10 3 -8.907459142768699e-01 -8.907459143794989e-01 1.02629e-10 5.12804e-09 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -1.360785184972776e+00 -1.360785185169303e+00 1.96528e-10 1.99857e-09 2 -1.961243099037783e+00 -1.961243098612422e+00 4.25362e-10 1.60661e-09 3 9.139421839537595e-01 9.139421840710361e-01 1.17277e-10 3.16033e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 -5.834802147195341e-02 -5.834802145544104e-02 1.65124e-11 1.34341e-09 2 1.284345030263014e+00 1.284345029827507e+00 4.35507e-10 3.36028e-08 * 3 7.252190607876633e-01 7.252190614123800e-01 6.24717e-10 1.73969e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 1.178881090838507e+00 1.178881090709295e+00 1.29212e-10 1.38732e-09 2 8.341220716583039e-01 8.341220716251784e-01 3.31255e-11 2.27437e-09 3 -2.929815624523078e+00 -2.929815624698105e+00 1.75027e-10 4.90060e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 9.193465565592881e-01 9.193465567160191e-01 1.56731e-10 7.47021e-10 2 4.860555036827499e+00 4.860555036820522e+00 6.97664e-12 3.94090e-10 3 2.826978667575477e+00 2.826978667783126e+00 2.07649e-10 7.65982e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -2.684558149489585e+00 -2.684558149464181e+00 2.54037e-11 2.84024e-09 2 6.867057212588087e-01 6.867057214009454e-01 1.42137e-10 4.50060e-09 3 -1.864805425095285e+00 -1.864805425348739e+00 2.53453e-10 2.61636e-09 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -8.707657554508134e-01 -8.707657556947462e-01 2.43933e-10 2.08873e-09 2 -1.067516408895727e+00 -1.067516409263350e+00 3.67623e-10 9.29359e-10 3 4.704617352248051e-02 4.704617249729447e-02 1.02519e-09 3.76081e-10 ----------------------------------------------------------------------------------------------------- 20 Mn 1 2.791897473765415e+00 2.791897473857141e+00 9.17262e-11 1.04508e-10 2 -7.635033256427806e-01 -7.635033253615915e-01 2.81189e-10 2.00432e-09 3 -6.309561952004618e+00 -6.309561952434280e+00 4.29663e-10 1.10597e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.721161657528413e-01 -9.721161653100031e-01 4.42838e-10 1.53188e-09 2 1.943542195535168e-01 1.943542189825259e-01 5.70991e-10 1.51615e-09 3 1.788622016900879e+00 1.788622016803786e+00 9.70928e-11 5.31377e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -1.703412212365429e+00 -1.703412212254304e+00 1.11125e-10 4.02766e-09 2 4.587120266567157e-03 4.587119840121916e-03 4.26445e-10 3.37275e-10 3 7.076268064462986e-01 7.076268063948123e-01 5.14863e-11 4.22490e-09 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -1.452501609231886e+00 -1.452501609197006e+00 3.48805e-11 1.33765e-10 2 4.589827884646439e-01 4.589827881661125e-01 2.98531e-10 4.31459e-09 3 -1.406857962603135e+00 -1.406857962520707e+00 8.24274e-11 4.09905e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 4.022154727737890e+00 4.022154728025998e+00 2.88108e-10 1.62067e-09 2 1.260556998234874e+00 1.260556998437635e+00 2.02761e-10 4.09168e-09 3 1.371328862315926e+00 1.371328862920613e+00 6.04687e-10 1.72688e-07 * ----------------------------------------------------------------------------------------------------- 25 Mn 1 -3.714568504327254e-01 -3.714568495386105e-01 8.94115e-10 2.64073e-09 2 6.288906931255684e-01 6.288906925875264e-01 5.38042e-10 1.10290e-08 3 4.389240641139117e+00 4.389240641314095e+00 1.74978e-10 4.47780e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -2.339247211398098e+00 -2.339247211328037e+00 7.00613e-11 2.45270e-09 2 -6.668667903093844e-01 -6.668667902601834e-01 4.92011e-11 2.00988e-09 3 1.320926399572758e+00 1.320926399737330e+00 1.64572e-10 1.10264e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 -6.866779007228850e-01 -6.866779003227614e-01 4.00124e-10 4.89683e-09 2 1.702774867530455e-01 1.702774868651425e-01 1.12097e-10 1.84947e-09 3 1.903180275684103e-01 1.903180276737146e-01 1.05304e-10 2.70557e-09 ----------------------------------------------------------------------------------------------------- 28 Mn 1 1.752982673004873e+00 1.752982672978547e+00 2.63258e-11 7.77167e-10 2 -2.219082933184676e+00 -2.219082932881153e+00 3.03523e-10 2.51596e-09 3 -2.589107651955775e+00 -2.589107652031008e+00 7.52332e-11 4.23962e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 8.296590638829147e-01 8.296590635706959e-01 3.12219e-10 5.56823e-10 2 -2.789465732079117e+00 -2.789465732134814e+00 5.56963e-11 1.61728e-09 3 1.725463637901689e+00 1.725463638215446e+00 3.13757e-10 1.74004e-09 ----------------------------------------------------------------------------------------------------- 30 Mn 1 -8.562784291334153e-01 -8.562784305095233e-01 1.37611e-09 3.73111e-09 2 -2.019745187930497e+00 -2.019745186982780e+00 9.47717e-10 5.18706e-09 3 8.364787095031138e-01 8.364787131534440e-01 3.65033e-09 8.28335e-09 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -1.318464394481575e+00 -1.318464394296367e+00 1.85208e-10 1.94012e-09 2 -1.869570370752295e-01 -1.869570366830407e-01 3.92189e-10 1.88459e-09 3 -2.496219643103068e+00 -2.496219643098397e+00 4.67093e-12 2.56896e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -4.703265813447380e-01 -4.703265761750849e-01 5.16965e-09 7.61591e-09 2 -5.446330019645874e-01 -5.446330035526489e-01 1.58806e-09 9.80904e-10 3 -1.054514898871945e+00 -1.054514898565731e+00 3.06213e-10 9.49951e-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 = 22, direction = 2: |F_model - F_numer| error = ----------------------- = 9.29658e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.29658e-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 9.29658e-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. === Verification check vc-forces-numerical-derivative end (2019-07-11 05:36:32) ===