!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 Supported species : Cu Pb 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 = 3.61503410339 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 5.073054851679207e-01 5.073054851166998e-01 5.12209e-11 1.39160e-09 2 9.010571978995174e-02 9.010571973193605e-02 5.80157e-11 6.22994e-10 3 -9.940822076616901e-02 -9.940822093913124e-02 1.72962e-10 1.79400e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.441923447764999e-01 -4.441923445726105e-01 2.03889e-10 3.47892e-09 2 5.945747907365270e-01 5.945747908991108e-01 1.62584e-10 1.47588e-09 3 7.894730627693313e-01 7.894730626864035e-01 8.29278e-11 2.14070e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.290464740896153e-01 2.290464738917386e-01 1.97877e-10 1.17684e-09 2 6.178778758602476e-01 6.178778760152019e-01 1.54954e-10 1.28760e-09 3 4.592643810397904e-01 4.592643810500840e-01 1.02935e-11 2.42947e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.460742152749391e-01 6.460742152043892e-01 7.05499e-11 8.12313e-09 * 2 4.495015881009836e-01 4.495015880788156e-01 2.21680e-11 7.49942e-11 3 5.178506572728816e-01 5.178506572770801e-01 4.19853e-12 2.32474e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 2.783273415490392e-01 2.783273415437965e-01 5.24275e-12 2.14001e-10 2 3.406599279105123e-01 3.406599279120948e-01 1.58257e-12 4.35937e-10 3 1.109079173394155e-02 1.109079176615340e-02 3.22119e-11 1.13650e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -9.986871897267795e-01 -9.986871897618971e-01 3.51176e-11 1.90067e-10 2 3.755324566993155e-01 3.755324569891064e-01 2.89791e-10 1.32136e-07 * 3 9.266860695929525e-01 9.266860696194501e-01 2.64976e-11 5.43660e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.577413945172311e+00 1.577413945145244e+00 2.70663e-11 1.21360e-09 2 -2.615102772832034e+00 -2.615102772847522e+00 1.54881e-11 5.80088e-10 3 -3.216993557171247e+00 -3.216993557119531e+00 5.17160e-11 2.09781e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.280434827593903e+00 -2.280434827852337e+00 2.58434e-10 2.81415e-09 2 -5.230364152324259e-01 -5.230364157021877e-01 4.69762e-10 3.79606e-10 3 -8.482829935126469e-01 -8.482829936195518e-01 1.06905e-10 1.73033e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 8.388580364737915e-02 8.388580332476896e-02 3.22610e-10 1.17964e-08 * 2 -2.130172633184352e+00 -2.130172632868626e+00 3.15725e-10 9.80128e-09 * 3 -1.788036151236478e+00 -1.788036151034395e+00 2.02083e-10 1.26271e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.122029059482626e+00 -1.122029059827392e+00 3.44766e-10 7.08105e-09 2 1.201817157007006e+00 1.201817156996193e+00 1.08129e-11 9.83785e-09 * 3 -1.596260156212649e+00 -1.596260156482293e+00 2.69644e-10 9.38509e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -7.092924930775713e-01 -7.092924930118810e-01 6.56902e-11 2.64306e-09 2 -1.894043059256324e+00 -1.894043059047566e+00 2.08758e-10 2.24621e-09 3 1.506778456042993e+00 1.506778456252096e+00 2.09103e-10 1.48468e-08 * ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.856094053351758e-01 2.856094053477041e-01 1.25283e-11 4.77270e-09 2 1.726923991054498e+00 1.726923991362392e+00 3.07895e-10 1.81086e-09 3 1.915119918868168e+00 1.915119918791750e+00 7.64180e-11 2.19240e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -9.608347486874359e-01 -9.608347486231299e-01 6.43060e-11 7.61828e-10 2 -2.235992765282578e+00 -2.235992765483488e+00 2.00910e-10 5.31440e-10 3 -3.300247391474133e+00 -3.300247391662353e+00 1.88221e-10 2.40206e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.406984787896285e-01 1.406984783985398e-01 3.91089e-10 1.28866e-09 2 6.703610803686891e-01 6.703610804471257e-01 7.84366e-11 5.49822e-10 3 -6.334119759575302e-02 -6.334119758267442e-02 1.30786e-11 3.22540e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.998991423877062e+00 2.998991424399886e+00 5.22824e-10 1.25172e-09 2 -1.126069229376178e+00 -1.126069229324783e+00 5.13949e-11 1.53157e-10 3 9.609484252139288e-01 9.609484248696328e-01 3.44296e-10 8.29346e-08 * ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.080682026350357e+00 1.080682026335418e+00 1.49383e-11 3.54235e-10 2 2.291713505464150e+00 2.291713505657863e+00 1.93713e-10 5.76387e-10 3 1.461493529438305e+00 1.461493529429996e+00 8.30913e-12 6.22416e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.183215724913377e+00 -1.183215724288663e+00 6.24714e-10 2.71530e-09 2 -6.626420465331097e-01 -6.626420464682451e-01 6.48646e-11 5.23268e-10 3 -7.255702705928065e-01 -7.255702706662676e-01 7.34610e-11 2.33251e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.720399295917239e+00 1.720399296161172e+00 2.43933e-10 1.71964e-09 2 1.464240153941645e+00 1.464240153829396e+00 1.12248e-10 7.81733e-10 3 -1.546510790178903e-02 -1.546510766697766e-02 2.34811e-10 1.32193e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 8.305936394187006e-01 8.305936392611879e-01 1.57513e-10 1.50021e-09 2 4.483311734393863e-01 4.483311733707061e-01 6.86802e-11 6.09620e-10 3 1.643349389027776e-01 1.643349388605249e-01 4.22527e-11 6.27861e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.686149498914701e-01 6.686149498324675e-01 5.90026e-11 2.19921e-10 2 5.127220397949204e-01 5.127220397952789e-01 3.58491e-13 2.34908e-10 3 -5.306225791809560e-01 -5.306225793190451e-01 1.38089e-10 3.10938e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.456368792441721e+00 -2.456368792265212e+00 1.76508e-10 6.94820e-10 2 -3.794661664704637e-01 -3.794661662300218e-01 2.40442e-10 1.56351e-09 3 1.939593415519672e+00 1.939593415583116e+00 6.34435e-11 4.63613e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.121110815592060e+00 1.121110815730174e+00 1.38114e-10 1.47343e-09 2 2.620174288091826e+00 2.620174288262285e+00 1.70458e-10 1.19375e-09 3 2.116129691236817e+00 2.116129691200894e+00 3.59228e-11 1.04630e-08 * ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.878930319638297e-01 -6.878930320947484e-01 1.30919e-10 7.25726e-11 2 6.689379501019175e-01 6.689379501181708e-01 1.62533e-11 1.69726e-10 3 -5.273321072195457e-01 -5.273321072163304e-01 3.21532e-12 4.98673e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 9.317512546898214e-02 9.317512557935884e-02 1.10377e-10 3.57836e-10 2 3.558912723427621e-01 3.558912730909375e-01 7.48175e-10 9.28109e-10 3 -9.602076901357529e-01 -9.602076901854895e-01 4.97365e-11 4.26268e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -6.943820438362414e-01 -6.943820450619141e-01 1.22567e-09 3.45864e-09 2 -8.456417115494215e-01 -8.456417114795364e-01 6.98851e-11 1.26647e-10 3 -5.236364209247575e-01 -5.236364203610452e-01 5.63712e-10 1.10240e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.139458730230744e+00 -1.139458730407577e+00 1.76834e-10 3.29365e-09 2 1.220824219244075e+00 1.220824219683390e+00 4.39314e-10 2.18627e-09 3 -1.639248385479445e+00 -1.639248385509053e+00 2.96081e-11 1.91082e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.571320489955549e+00 1.571320490112222e+00 1.56673e-10 3.62836e-10 2 -3.593787242925930e+00 -3.593787242850848e+00 7.50826e-11 1.80594e-09 3 9.623161882703121e-01 9.623161882592773e-01 1.10347e-11 2.48505e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.335952728351386e+00 -1.335952728321585e+00 2.98008e-11 7.33935e-10 2 1.443659415151491e+00 1.443659415245588e+00 9.40970e-11 5.76172e-10 3 -1.381180794768359e-01 -1.381180794408676e-01 3.59683e-11 3.14506e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -5.765578483232264e-01 -5.765578480699433e-01 2.53283e-10 5.34680e-09 2 -1.415896277441423e+00 -1.415896277540105e+00 9.86826e-11 5.00463e-10 3 1.361700388254395e+00 1.361700388321211e+00 6.68159e-11 7.97947e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.303879678442511e-01 -1.303879676196258e-01 2.24625e-10 3.89051e-09 2 9.388064183305903e-01 9.388064183463354e-01 1.57451e-11 7.43500e-09 3 2.590691023005656e-01 2.590691023000140e-01 5.51614e-13 3.21798e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -6.304112698124695e-01 -6.304112697578900e-01 5.45796e-11 8.53746e-10 2 -9.375681423138464e-01 -9.375681422899048e-01 2.39416e-11 3.49217e-10 3 -1.783289950085162e-01 -1.783289951205208e-01 1.12005e-10 1.18040e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.516849885564635e+00 1.516849885510543e+00 5.40921e-11 1.76532e-09 2 3.267634389675919e-01 3.267634389642529e-01 3.33900e-12 2.49152e-10 3 7.992502874326491e-01 7.992502875202481e-01 8.75989e-11 6.07712e-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 dicontinuities. Maximum error obtained for particle = 18, direction = 3: |F_model - F_numer| error = ----------------------- = 1.51833e-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 = Pb | a0 = 4.91013050079 | (Configuration in file "config-Pb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pb 1 2.660950600404267e-01 2.660950600277634e-01 1.26633e-11 8.50776e-11 2 2.097432597073185e-01 2.097432596995647e-01 7.75380e-12 1.10744e-11 3 2.453024103149396e-01 2.453024103270063e-01 1.20667e-11 1.47981e-10 ----------------------------------------------------------------------------------------------------- 2 Pb 1 1.914961602082729e-01 1.914961602038124e-01 4.46052e-12 2.12733e-10 2 2.815564608736523e-01 2.815564608424360e-01 3.12163e-11 3.93154e-10 3 4.364043359431612e-01 4.364043359375799e-01 5.58137e-12 3.90415e-12 ----------------------------------------------------------------------------------------------------- 3 Pb 1 2.324814710702997e-01 2.324814710584280e-01 1.18716e-11 8.59356e-11 2 4.989183780641397e-01 4.989183780602994e-01 3.84037e-12 6.27166e-11 3 1.515269727519017e-01 1.515269727866703e-01 3.47686e-11 6.58949e-11 ----------------------------------------------------------------------------------------------------- 4 Pb 1 4.373042910379468e-01 4.373042910423693e-01 4.42252e-12 2.12239e-11 2 2.125362232144965e-01 2.125362232170528e-01 2.55632e-12 6.55050e-10 3 2.776686915932924e-01 2.776686915567724e-01 3.65200e-11 7.17941e-10 ----------------------------------------------------------------------------------------------------- 5 Pb 1 -2.699865944729997e-01 -2.699865944284049e-01 4.45948e-11 1.47703e-10 2 3.129730609861625e-01 3.129730609774017e-01 8.76071e-12 3.46154e-11 3 4.624596340057592e-01 4.624596340353732e-01 2.96140e-11 1.14189e-09 ----------------------------------------------------------------------------------------------------- 6 Pb 1 -4.159702888510695e-01 -4.159702888508058e-01 2.63678e-13 9.58504e-11 2 1.869104265429100e-01 1.869104265537330e-01 1.08229e-11 4.19227e-11 3 3.532931666412151e-01 3.532931666404038e-01 8.11295e-13 3.09978e-11 ----------------------------------------------------------------------------------------------------- 7 Pb 1 -3.650321752677773e-01 -3.650321752619983e-01 5.77899e-12 7.65166e-11 2 3.438362156639051e-01 3.438362156567032e-01 7.20185e-12 1.45186e-10 3 1.553293419232233e-01 1.553293419167944e-01 6.42897e-12 1.35574e-09 * ----------------------------------------------------------------------------------------------------- 8 Pb 1 -2.082231486497836e-01 -2.082231486599211e-01 1.01375e-11 1.49548e-10 2 4.553453868630832e-01 4.553453868509632e-01 1.21201e-11 8.45252e-11 3 -5.963506868015981e-01 -5.963506868035537e-01 1.95566e-12 7.82236e-11 ----------------------------------------------------------------------------------------------------- 9 Pb 1 4.310535726696458e-01 4.310535726771278e-01 7.48202e-12 5.78021e-12 2 -2.716257244543925e-01 -2.716257244150930e-01 3.92996e-11 3.95609e-10 3 4.044623164197085e-01 4.044623163848272e-01 3.48813e-11 3.60106e-10 ----------------------------------------------------------------------------------------------------- 10 Pb 1 3.238384564091417e-01 3.238384564042323e-01 4.90941e-12 3.53048e-10 2 -3.925188445641676e-01 -3.925188445539136e-01 1.02540e-11 3.20952e-11 3 2.810754730534349e-01 2.810754730453420e-01 8.09292e-12 1.49251e-10 ----------------------------------------------------------------------------------------------------- 11 Pb 1 2.479681470770715e-01 2.479681472797104e-01 2.02639e-10 1.49180e-09 * 2 -1.187649650434783e-01 -1.187649652850695e-01 2.41591e-10 1.54809e-09 * 3 1.558883396981074e-01 1.558883398402557e-01 1.42148e-10 1.26023e-09 ----------------------------------------------------------------------------------------------------- 12 Pb 1 3.274552332436730e-01 3.274552332616755e-01 1.80025e-11 2.26998e-10 2 -4.037890298473717e-01 -4.037890298491418e-01 1.77008e-12 9.37552e-11 3 3.015213176049814e-01 3.015213175926260e-01 1.23553e-11 5.12230e-11 ----------------------------------------------------------------------------------------------------- 13 Pb 1 -3.408577619593322e-01 -3.408577619899135e-01 3.05813e-11 2.47337e-10 2 -1.014422967637528e-01 -1.014422967226421e-01 4.11108e-11 2.40551e-10 3 1.336907372247998e-01 1.336907372197711e-01 5.02873e-12 2.37499e-09 * ----------------------------------------------------------------------------------------------------- 14 Pb 1 -3.000934913823766e-01 -3.000934913973525e-01 1.49759e-11 8.56239e-11 2 -3.538313020485679e-01 -3.538313020603644e-01 1.17966e-11 6.52540e-11 3 2.768502729002458e-01 2.768502729132167e-01 1.29709e-11 9.98255e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 -6.025658811541142e-02 -6.025658809692054e-02 1.84909e-11 8.81267e-11 2 -1.141877411894202e-01 -1.141877411308983e-01 5.85219e-11 4.70253e-10 3 2.890696205852991e-01 2.890696205977321e-01 1.24330e-11 9.97202e-10 ----------------------------------------------------------------------------------------------------- 16 Pb 1 -3.809909250848061e-01 -3.809909250431331e-01 4.16729e-11 1.11239e-08 * 2 -2.878909473729644e-01 -2.878909473033712e-01 6.95932e-11 2.25962e-10 3 1.994873927863923e-01 1.994873927783204e-01 8.07182e-12 8.77974e-11 ----------------------------------------------------------------------------------------------------- 17 Pb 1 4.267672415756908e-01 4.267672415951349e-01 1.94441e-11 1.13375e-10 2 4.337553192575917e-01 4.337553192502462e-01 7.34551e-12 8.48487e-11 3 -1.997096643295886e-01 -1.997096643278617e-01 1.72698e-12 2.41215e-11 ----------------------------------------------------------------------------------------------------- 18 Pb 1 2.116845943137978e-01 2.116845942515738e-01 6.22240e-11 2.25083e-10 2 6.972845831666669e-02 6.972845836532621e-02 4.86595e-11 4.95160e-10 3 -1.965730296188379e-01 -1.965730296080984e-01 1.07395e-11 3.00851e-10 ----------------------------------------------------------------------------------------------------- 19 Pb 1 -3.656572655148709e-01 -3.656572655169366e-01 2.06563e-12 2.61383e-10 2 -2.880878495353983e-03 -2.880878516032058e-03 2.06781e-11 1.13423e-09 3 -3.700245292823366e-01 -3.700245292911291e-01 8.79247e-12 1.35797e-10 ----------------------------------------------------------------------------------------------------- 20 Pb 1 4.322707192455412e-01 4.322707193462457e-01 1.00705e-10 1.91816e-10 2 1.796436190293118e-01 1.796436190244615e-01 4.85020e-12 1.15133e-10 3 -3.720230950251247e-01 -3.720230950270936e-01 1.96893e-12 1.97947e-11 ----------------------------------------------------------------------------------------------------- 21 Pb 1 -4.712801057105337e-01 -4.712801056642640e-01 4.62697e-11 1.82724e-10 2 -4.822779845251019e-01 -4.822779845521381e-01 2.70362e-11 8.17400e-09 * 3 3.057411304360721e-01 3.057411304524359e-01 1.63639e-11 3.84177e-08 * ----------------------------------------------------------------------------------------------------- 22 Pb 1 1.001062742347110e-01 1.001062742150139e-01 1.96970e-11 8.44115e-11 2 2.888084712610877e-01 2.888084713338170e-01 7.27294e-11 3.78471e-10 3 -2.354110316537177e-01 -2.354110317375064e-01 8.37886e-11 3.28384e-10 ----------------------------------------------------------------------------------------------------- 23 Pb 1 -2.877621038709265e-01 -2.877621038019299e-01 6.89966e-11 2.53497e-10 2 3.900517684234361e-01 3.900517684594083e-01 3.59722e-11 3.42825e-09 * 3 -3.622761012940770e-01 -3.622761013210434e-01 2.69664e-11 1.86287e-10 ----------------------------------------------------------------------------------------------------- 24 Pb 1 2.074687274817228e-01 2.074687273537759e-01 1.27947e-10 4.65450e-10 2 6.612083303157141e-01 6.612083303285432e-01 1.28291e-11 9.23024e-11 3 -3.373569594437817e-01 -3.373569594413030e-01 2.47879e-12 3.98926e-11 ----------------------------------------------------------------------------------------------------- 25 Pb 1 4.436127172135796e-01 4.436127172384083e-01 2.48286e-11 2.97057e-09 * 2 -1.787987517432910e-01 -1.787987517453666e-01 2.07562e-12 8.54095e-11 3 -9.327616303487138e-02 -9.327616309663607e-02 6.17647e-11 1.56077e-10 ----------------------------------------------------------------------------------------------------- 26 Pb 1 -6.356137012596835e-02 -6.356137012680400e-02 8.35651e-13 7.00586e-11 2 -5.080159426118743e-01 -5.080159426853744e-01 7.35001e-11 1.12328e-09 3 -6.421146638607909e-01 -6.421146639789778e-01 1.18187e-10 1.27532e-09 ----------------------------------------------------------------------------------------------------- 27 Pb 1 -2.503208517564438e-01 -2.503208517558954e-01 5.48395e-13 2.97165e-11 2 -4.539614234783662e-01 -4.539614234319940e-01 4.63722e-11 3.85052e-11 3 -4.646409949336825e-01 -4.646409949307447e-01 2.93782e-12 1.03529e-10 ----------------------------------------------------------------------------------------------------- 28 Pb 1 1.294298595859162e-01 1.294298595955626e-01 9.64637e-12 9.01712e-12 2 -3.711562001803009e-01 -3.711562001850416e-01 4.74071e-12 6.83807e-11 3 -2.244286349311471e-01 -2.244286349338405e-01 2.69335e-12 3.29115e-12 ----------------------------------------------------------------------------------------------------- 29 Pb 1 -3.212666236519029e-01 -3.212666236504007e-01 1.50219e-12 2.44339e-10 2 2.301210849483970e-01 2.301210849914278e-01 4.30308e-11 5.69213e-10 3 1.530014148080578e-01 1.530014147815348e-01 2.65230e-11 1.25222e-09 ----------------------------------------------------------------------------------------------------- 30 Pb 1 -4.801210321666521e-01 -4.801210321620024e-01 4.64978e-12 2.63862e-11 2 -3.975145749611423e-01 -3.975145749412541e-01 1.98883e-11 9.47940e-11 3 -1.590886544248055e-01 -1.590886544375538e-01 1.27483e-11 3.62218e-11 ----------------------------------------------------------------------------------------------------- 31 Pb 1 -3.915855646425109e-01 -3.915855646124288e-01 3.00820e-11 4.00638e-10 2 -2.060497898723247e-01 -2.060497898375624e-01 3.47623e-11 2.62686e-10 3 -2.484658839936069e-01 -2.484658839887363e-01 4.87066e-12 8.91863e-11 ----------------------------------------------------------------------------------------------------- 32 Pb 1 5.639333658159283e-01 5.639333658256019e-01 9.67360e-12 7.60647e-12 2 -1.104300663160016e-01 -1.104300664268458e-01 1.10844e-10 3.84057e-10 3 -8.103247606262512e-02 -8.103247606094582e-02 1.67930e-12 9.14627e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 2: |F_model - F_numer| error = ----------------------- = 7.17770e-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 Pb | a0 = 4.15668442344 | (Configuration in file "config-CuPb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 5.072352295575019e-01 5.072352295590309e-01 1.52900e-12 7.31006e-11 2 5.349176005510691e-01 5.349176004873508e-01 6.37183e-11 5.54659e-10 3 4.374093409637712e-01 4.374093409076389e-01 5.61323e-11 1.80472e-10 ----------------------------------------------------------------------------------------------------- 2 Pb 1 -5.302498643332274e-01 -5.302498638039115e-01 5.29316e-10 8.06561e-10 2 -7.227986963127235e-01 -7.227986963920973e-01 7.93737e-11 3.47500e-09 3 -3.216300314460021e+00 -3.216300314332807e+00 1.27214e-10 9.83594e-10 ----------------------------------------------------------------------------------------------------- 3 Pb 1 -1.217693454221132e+00 -1.217693454211387e+00 9.74465e-12 2.16970e-10 2 -1.146905838472338e+00 -1.146905838600274e+00 1.27936e-10 3.42736e-09 3 1.275214722739073e+00 1.275214722843522e+00 1.04449e-10 2.95743e-10 ----------------------------------------------------------------------------------------------------- 4 Pb 1 -2.827985027859006e+00 -2.827985028741411e+00 8.82404e-10 2.50594e-09 2 -2.927829873746514e+00 -2.927829873776780e+00 3.02660e-11 2.39672e-10 3 -6.880835729415229e-01 -6.880835727126006e-01 2.28922e-10 1.30774e-09 ----------------------------------------------------------------------------------------------------- 5 Pb 1 1.387917284141846e+00 1.387917284199938e+00 5.80918e-11 3.99798e-11 2 -8.850611176112479e-01 -8.850611176157009e-01 4.45299e-12 1.02193e-10 3 -1.022326640249063e+00 -1.022326640250289e+00 1.22657e-12 2.33663e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 3.759965434827308e-01 3.759965434579388e-01 2.47921e-11 3.34562e-09 2 -5.196621661853576e-02 -5.196621672354400e-02 1.05008e-10 3.01727e-10 3 -7.196427060849425e-02 -7.196427094241459e-02 3.33920e-10 1.25573e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 6.206355129138521e-01 6.206355126870312e-01 2.26821e-10 9.40268e-09 * 2 -6.224851059265646e-01 -6.224851058942826e-01 3.22820e-11 4.54402e-09 3 5.723740029472191e-02 5.723740020737870e-02 8.73432e-11 3.24201e-09 ----------------------------------------------------------------------------------------------------- 8 Pb 1 2.554887340677988e+00 2.554887340790181e+00 1.12193e-10 2.18340e-10 2 -3.975119655669718e+00 -3.975119655717441e+00 4.77227e-11 9.77213e-10 3 -7.175786640586156e-01 -7.175786640203539e-01 3.82617e-11 9.61525e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -7.652045257148846e-01 -7.652045262382053e-01 5.23321e-10 1.64899e-09 2 4.865852130701494e-02 4.865852130093328e-02 6.08166e-12 3.63819e-11 3 -5.898065563809132e-01 -5.898065566906260e-01 3.09713e-10 1.54191e-09 ----------------------------------------------------------------------------------------------------- 10 Pb 1 -7.697841019995689e-01 -7.697841019903731e-01 9.19587e-12 6.35031e-08 * 2 1.500231922638797e+00 1.500231922716177e+00 7.73799e-11 1.47771e-10 3 -1.444948308833791e+00 -1.444948308824870e+00 8.92086e-12 1.25683e-10 ----------------------------------------------------------------------------------------------------- 11 Pb 1 -8.778165385117908e-01 -8.778165385165317e-01 4.74099e-12 9.70108e-09 * 2 3.116112024022577e+00 3.116112023978924e+00 4.36531e-11 7.72107e-08 * 3 -1.172306727402372e+00 -1.172306727773758e+00 3.71386e-10 1.02791e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -1.010164198603557e+00 -1.010164198601169e+00 2.38787e-12 4.41370e-10 2 8.045533602977435e-01 8.045533603179966e-01 2.02531e-11 8.26477e-10 3 -2.513423957580553e-01 -2.513423957685653e-01 1.05100e-11 9.31816e-11 ----------------------------------------------------------------------------------------------------- 13 Pb 1 1.530385889233850e+00 1.530385889317830e+00 8.39808e-11 2.30164e-10 2 1.519165851201718e+00 1.519165851183502e+00 1.82152e-11 2.24120e-08 * 3 -2.509562832379717e+00 -2.509562832378102e+00 1.61515e-12 1.45779e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -6.781119604488325e-01 -6.781119606256117e-01 1.76779e-10 2.92743e-10 2 -8.450213298638058e-01 -8.450213298917644e-01 2.79585e-11 4.01244e-10 3 8.668083923319536e-01 8.668083923365916e-01 4.63796e-12 1.13329e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 5.590122800503443e-01 5.590122803450464e-01 2.94702e-10 4.81333e-10 2 9.003023400189158e-01 9.003023400281863e-01 9.27047e-12 4.16887e-10 3 -4.432575185739772e-01 -4.432575185352468e-01 3.87304e-11 3.28275e-10 ----------------------------------------------------------------------------------------------------- 16 Pb 1 1.027279230106476e+00 1.027279230105782e+00 6.93667e-13 1.77405e-10 2 1.884983994169426e+00 1.884983994186897e+00 1.74707e-11 2.02429e-10 3 -8.140953537336468e-01 -8.140953537061978e-01 2.74490e-11 4.21466e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 6.222587595325492e-01 6.222587595090872e-01 2.34620e-11 4.96693e-10 2 7.191804435940647e-01 7.191804435771942e-01 1.68705e-11 4.21678e-10 3 7.652608910144930e-02 7.652608910377319e-02 2.32389e-12 4.80152e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.518208822434489e+00 -1.518208818671962e+00 3.76253e-09 7.73961e-09 * 2 -1.537946704855129e+00 -1.537946708858865e+00 4.00374e-09 1.13678e-08 * 3 1.216818577616742e+00 1.216818576907987e+00 7.08755e-10 1.03370e-08 * ----------------------------------------------------------------------------------------------------- 19 Pb 1 -1.793042070560019e+00 -1.793042070695716e+00 1.35697e-10 6.49458e-10 2 -9.433037252464561e-01 -9.433037253855222e-01 1.39066e-10 1.97357e-08 * 3 8.398808584097212e-01 8.398808582143675e-01 1.95354e-10 3.91821e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 7.148329020702627e-01 7.148329021848853e-01 1.14623e-10 1.06420e-09 2 6.630498920788572e-02 6.630498921680197e-02 8.91626e-12 1.22873e-10 3 -8.060098874123365e-01 -8.060098874398228e-01 2.74863e-11 1.47240e-09 ----------------------------------------------------------------------------------------------------- 21 Pb 1 9.100941780475029e-01 9.100941780440743e-01 3.42859e-12 1.06834e-10 2 -1.000870014362563e+00 -1.000870014292334e+00 7.02294e-11 3.72432e-10 3 3.503675862150171e-01 3.503675862451786e-01 3.01615e-11 3.33817e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.090505650053889e+00 1.090505650065495e+00 1.16063e-11 8.80040e-11 2 -1.028011573639537e+00 -1.028011573504618e+00 1.34919e-10 1.42379e-09 3 5.719801135846243e-01 5.719801138959640e-01 3.11340e-10 4.85310e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.013670199360690e-01 -6.013670200013583e-01 6.52893e-11 8.91535e-09 * 2 6.300512899175650e-01 6.300512899620196e-01 4.44547e-11 1.46783e-09 3 -6.955691188633898e-01 -6.955691188570310e-01 6.35880e-12 1.68824e-10 ----------------------------------------------------------------------------------------------------- 24 Pb 1 7.760463519043689e-01 7.760463518587933e-01 4.55755e-11 4.50065e-10 2 -1.611983664391591e+00 -1.611983664425137e+00 3.35458e-11 6.58439e-10 3 2.279209970111875e+00 2.279209970136603e+00 2.47278e-11 4.22056e-10 ----------------------------------------------------------------------------------------------------- 25 Pb 1 -1.727697864622409e+00 -1.727697864719949e+00 9.75398e-11 9.08341e-10 2 8.469889466837119e-01 8.469889466625181e-01 2.11938e-11 3.57829e-10 3 1.917022884187659e+00 1.917022884500877e+00 3.13219e-10 9.31045e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -6.230366827447708e-01 -6.230366827542356e-01 9.46487e-12 1.33206e-10 2 1.868430485889394e+00 1.868430485843400e+00 4.59948e-11 2.03638e-10 3 1.528951930611560e+00 1.528951930613416e+00 1.85651e-12 1.07191e-10 ----------------------------------------------------------------------------------------------------- 27 Pb 1 6.700814326258233e-01 6.700814326531231e-01 2.72998e-11 1.68150e-10 2 -8.222947496389104e-01 -8.222947496869395e-01 4.80291e-11 6.94205e-10 3 1.026680399916764e+00 1.026680399927961e+00 1.11979e-11 3.90208e-10 ----------------------------------------------------------------------------------------------------- 28 Pb 1 -1.191395427078845e+00 -1.191395427031058e+00 4.77864e-11 1.77666e-08 * 2 1.171469416697366e+00 1.171469416766086e+00 6.87206e-11 4.21602e-10 3 3.791824760180278e-01 3.791824759644308e-01 5.35970e-11 5.76660e-10 ----------------------------------------------------------------------------------------------------- 29 Pb 1 1.302109684356956e+00 1.302109679403481e+00 4.95347e-09 6.30492e-09 * 2 2.644762025750493e+00 2.644762027166985e+00 1.41649e-09 9.92667e-09 * 3 -5.340978336602997e-02 -5.340978343019784e-02 6.41679e-11 3.87155e-08 * ----------------------------------------------------------------------------------------------------- 30 Cu 1 -4.929759096461386e-01 -4.929759097242797e-01 7.81411e-11 2.01093e-10 2 -6.202194017620869e-01 -6.202194017523771e-01 9.70979e-12 1.10654e-09 3 -1.360800664884601e-01 -1.360800664498884e-01 3.85717e-11 9.03821e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.980311673861158e+00 1.980311673815493e+00 4.56646e-11 1.42566e-09 2 3.324781766748023e-01 3.324781766595180e-01 1.52843e-11 1.71953e-09 3 1.872944527116753e+00 1.872944527039936e+00 7.68166e-11 1.85070e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -4.856473902360214e-03 -4.856474272496404e-03 3.70136e-10 4.98769e-09 2 1.532262794951740e-01 1.532262792970585e-01 1.98116e-10 1.73359e-09 3 -6.359325770930309e-02 -6.359325743453677e-02 2.74766e-10 3.37912e-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 dicontinuities. Maximum error obtained for particle = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 7.62150e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.62150e-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 7.62150e-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.