!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WilsonMendelev_2015_NiZr__MO_306032198193_000 Supported species : Ni 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 = Ni | a0 = 3.51812076569 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.207008692797821e-01 2.207008692979814e-01 1.81994e-11 8.61986e-10 2 -1.333127188058252e-01 -1.333127186981762e-01 1.07649e-10 2.91895e-10 3 -5.160623153460415e-01 -5.160623154000659e-01 5.40243e-11 1.43425e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -5.729138777344379e-01 -5.729138778332677e-01 9.88298e-11 1.24347e-09 2 1.227331092022116e+00 1.227331091998669e+00 2.34464e-11 8.62687e-10 3 8.668566400698882e-01 8.668566402275331e-01 1.57645e-10 6.13068e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 6.895504182567496e-01 6.895504182382642e-01 1.84853e-11 3.28337e-10 2 9.584369055257260e-01 9.584369055036028e-01 2.21232e-11 3.51571e-10 3 1.366574046919471e+00 1.366574046931855e+00 1.23845e-11 1.26473e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 8.598981676658278e-01 8.598981676192419e-01 4.65860e-11 5.76969e-10 2 2.692102841507228e-01 2.692102842440781e-01 9.33553e-11 6.83413e-10 3 1.174608915969106e+00 1.174608915953545e+00 1.55613e-11 1.33774e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 5.419920368092772e-01 5.419920365814355e-01 2.27842e-10 2.36420e-10 2 3.842273164064949e-02 3.842273190463754e-02 2.63988e-10 1.24859e-09 3 -6.860579378151604e-02 -6.860579336301460e-02 4.18501e-10 6.01913e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.116635616280618e+00 -1.116635616184955e+00 9.56630e-11 4.77235e-10 2 8.399391965382214e-01 8.399391963975793e-01 1.40642e-10 6.82386e-10 3 1.053641818371272e+00 1.053641818588902e+00 2.17630e-10 7.44021e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.508369826753791e+00 1.508369826633158e+00 1.20633e-10 2.17703e-09 2 -2.739109895081788e+00 -2.739109894763474e+00 3.18313e-10 6.81398e-09 * 3 -3.363717628366830e+00 -3.363717628421280e+00 5.44493e-11 2.65812e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.738756902289852e+00 -2.738756902560193e+00 2.70341e-10 4.60694e-09 * 2 -6.339600096993888e-01 -6.339600095556014e-01 1.43787e-10 1.92894e-09 3 -8.559637746398971e-01 -8.559637745929072e-01 4.69900e-11 2.98937e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.021280621017152e-01 -2.021280619710705e-01 1.30645e-10 1.29112e-09 2 -2.954488543162847e+00 -2.954488543610363e+00 4.47516e-10 5.89451e-09 * 3 -3.353864869916463e+00 -3.353864870184207e+00 2.67744e-10 3.40578e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -7.955372737879554e-01 -7.955372738118460e-01 2.38907e-11 9.90902e-10 2 3.182078354256745e-01 3.182078353705426e-01 5.51319e-11 6.52375e-10 3 -9.797205804468051e-01 -9.797205804641551e-01 1.73500e-11 4.84145e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.208516325498105e+00 2.208516325803914e+00 3.05810e-10 5.59838e-10 2 -1.536014402978871e+00 -1.536014402855358e+00 1.23513e-10 9.26536e-10 3 1.153741625702033e+00 1.153741625827053e+00 1.25020e-10 9.97360e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -5.222787718564412e-02 -5.222787713609037e-02 4.95537e-11 2.77258e-09 2 3.347095209380629e+00 3.347095208999621e+00 3.81008e-10 4.69344e-10 3 2.778699721445676e+00 2.778699721439871e+00 5.80513e-12 8.32041e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.950142814760491e+00 -1.950142814718848e+00 4.16431e-11 3.02373e-09 2 -2.175239103982889e+00 -2.175239104063753e+00 8.08633e-11 9.06260e-10 3 -3.107303070187974e+00 -3.107303070191462e+00 3.48832e-12 3.96299e-09 * ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.178007267604444e-02 -1.178007276017790e-02 8.41335e-11 7.23301e-10 2 7.557979120029132e-01 7.557979120423648e-01 3.94516e-11 1.47797e-09 3 -9.439853169030973e-02 -9.439853196041972e-02 2.70110e-10 5.98002e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.267721499665546e+00 3.267721499630995e+00 3.45515e-11 1.49446e-09 2 -8.564913031040791e-01 -8.564913029750728e-01 1.29006e-10 6.36440e-10 3 2.204584569820489e+00 2.204584569914934e+00 9.44453e-11 2.97790e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 9.562982122022761e-01 9.562982121532317e-01 4.90443e-11 3.14069e-09 2 1.695049298800102e+00 1.695049298797671e+00 2.43072e-12 8.77013e-10 3 1.421521828177281e+00 1.421521828044813e+00 1.32467e-10 6.87797e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -7.517833819210430e-01 -7.517833819509327e-01 2.98898e-11 1.60396e-10 2 2.899856251053965e-01 2.899856248407773e-01 2.64619e-10 6.62535e-10 3 -1.245917413726056e+00 -1.245917413685552e+00 4.05040e-11 1.67532e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -5.555886950459526e-03 -5.555886853411569e-03 9.70480e-11 3.66927e-10 2 1.983954461846480e+00 1.983954461645943e+00 2.00537e-10 7.02970e-10 3 -2.694649818398900e+00 -2.694649818244193e+00 1.54706e-10 1.51577e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 8.531332792211198e-01 8.531332793274394e-01 1.06320e-10 5.91569e-10 2 -1.096596102569789e+00 -1.096596102653137e+00 8.33476e-11 1.07691e-09 3 1.019379695630772e+00 1.019379695603701e+00 2.70710e-11 1.56899e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 5.570035549425938e-01 5.570035549377713e-01 4.82248e-12 9.65699e-10 2 1.017354179307295e+00 1.017354179314574e+00 7.27951e-12 2.23262e-10 3 -3.315033660357080e-01 -3.315033661518760e-01 1.16168e-10 1.13835e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.669478216121208e+00 -2.669478216014712e+00 1.06496e-10 2.57701e-10 2 -1.689276752077377e-01 -1.689276752622355e-01 5.44978e-11 5.24681e-10 3 1.545024925102120e+00 1.545024924787147e+00 3.14973e-10 3.11676e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 8.314673228253600e-01 8.314673229909768e-01 1.65617e-10 7.46573e-09 * 2 3.187907246831401e+00 3.187907246990694e+00 1.59293e-10 9.63483e-10 3 2.019800753325459e+00 2.019800753394890e+00 6.94302e-11 1.19104e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -5.262109759632725e-01 -5.262109760544759e-01 9.12034e-11 1.53604e-09 2 4.723060270273726e-01 4.723060269084942e-01 1.18878e-10 7.18619e-10 3 3.505367285159529e-02 3.505367297678767e-02 1.25192e-10 4.91257e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.513561776843000e+00 1.513561776648523e+00 1.94477e-10 5.66768e-10 2 7.391343653539775e-01 7.391343653448185e-01 9.15901e-12 1.60833e-10 3 -1.836857838357785e-01 -1.836857837427208e-01 9.30577e-11 1.70179e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.714493150409246e-01 -4.714493148940575e-01 1.46867e-10 6.50637e-10 2 -1.533926577954618e+00 -1.533926578096367e+00 1.41749e-10 1.91175e-09 3 7.350835932801957e-01 7.350835933655101e-01 8.53144e-11 4.98825e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -7.180742964195712e-01 -7.180742964649284e-01 4.53572e-11 1.05592e-09 2 6.240051690224709e-01 6.240051690290150e-01 6.54410e-12 6.51919e-10 3 -1.099301552070495e+00 -1.099301552069018e+00 1.47682e-12 1.81357e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.797289061346258e+00 1.797289061604518e+00 2.58260e-10 9.69685e-10 2 -3.919847983776246e+00 -3.919847983959630e+00 1.83384e-10 4.39722e-10 3 5.579197732867701e-02 5.579197728379053e-02 4.48865e-11 3.05253e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.068078309067326e+00 -2.068078309188847e+00 1.21521e-10 7.12308e-09 * 2 2.157244708818326e+00 2.157244708990695e+00 1.72369e-10 8.13273e-10 3 -2.444566794463528e-01 -2.444566793531855e-01 9.31673e-11 5.98958e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.602561711034586e+00 -1.602561711197896e+00 1.63310e-10 3.09236e-09 2 -1.249858412811768e+00 -1.249858412641080e+00 1.70688e-10 1.64344e-10 3 6.860404825402793e-01 6.860404824707422e-01 6.95370e-11 1.18807e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -9.591326965436189e-01 -9.591326966496839e-01 1.06065e-10 8.48753e-10 2 4.061414744503918e-01 4.061414744315617e-01 1.88302e-11 9.06901e-10 3 -1.026512779896450e+00 -1.026512779869466e+00 2.69840e-11 9.79707e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 6.637004373052111e-01 6.637004373733282e-01 6.81171e-11 5.06474e-10 2 -1.985297820091919e+00 -1.985297820020270e+00 7.16494e-11 7.89240e-10 3 9.408141698994208e-01 9.408141699260115e-01 2.65907e-11 1.89485e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 7.432444972638690e-01 7.432444973471847e-01 8.33157e-11 1.74443e-10 2 6.555468259778984e-01 6.555468259979543e-01 2.00560e-11 9.76398e-10 3 1.084455213518443e-01 1.084455213866861e-01 3.48419e-11 1.99534e-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 dicontinuities. Maximum error obtained for particle = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 1.74676e-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 = Zr | a0 = 4.54452438354 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 1.172579266015780e+00 1.172579265635181e+00 3.80599e-10 5.07677e-10 2 1.026196688588871e+00 1.026196688569998e+00 1.88729e-11 6.78303e-10 3 1.049421147493281e+00 1.049421147456564e+00 3.67162e-11 9.35749e-11 ----------------------------------------------------------------------------------------------------- 2 Zr 1 2.779483896456117e-01 2.779483894678300e-01 1.77782e-10 9.34889e-11 2 2.238180453778120e-02 2.238180455889197e-02 2.11108e-11 1.45377e-10 3 1.011500014746684e+00 1.011500014789898e+00 4.32141e-11 2.82964e-09 * ----------------------------------------------------------------------------------------------------- 3 Zr 1 -1.069775503502981e+00 -1.069775503342836e+00 1.60145e-10 2.30530e-10 2 7.392053951911778e-01 7.392053951154139e-01 7.57638e-11 1.42352e-10 3 -2.986104121299273e-01 -2.986104119834187e-01 1.46509e-10 1.10172e-09 ----------------------------------------------------------------------------------------------------- 4 Zr 1 3.508502267858797e-01 3.508502267304262e-01 5.54536e-11 5.01494e-10 2 4.934505824264350e-01 4.934505823888021e-01 3.76330e-11 3.14630e-10 3 -6.905905840351506e-01 -6.905905842536361e-01 2.18485e-10 4.82471e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -3.180540227534799e-01 -3.180540226615605e-01 9.19195e-11 7.14873e-10 2 -2.042769429187511e-01 -2.042769429756637e-01 5.69125e-11 5.23158e-10 3 -7.309589039412060e-01 -7.309589039408623e-01 3.43725e-13 6.95137e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 1.457688213978583e-01 1.457688214258280e-01 2.79697e-11 4.87143e-10 2 5.075068927874810e-01 5.075068926584778e-01 1.29003e-10 8.62842e-09 * 3 -4.900305228709252e-01 -4.900305229133337e-01 4.24084e-11 5.27455e-10 ----------------------------------------------------------------------------------------------------- 7 Zr 1 6.730038729580955e-01 6.730038729469398e-01 1.11557e-11 6.77588e-11 2 -7.402167535403793e-01 -7.402167535372952e-01 3.08409e-12 1.79775e-10 3 9.801283228539552e-01 9.801283228046567e-01 4.92986e-11 3.96797e-10 ----------------------------------------------------------------------------------------------------- 8 Zr 1 -1.846504947219903e+00 -1.846504946778650e+00 4.41253e-10 1.51243e-09 2 8.462091203494115e-01 8.462091204595782e-01 1.10167e-10 1.79092e-09 3 9.783468733564007e-01 9.783468734129629e-01 5.65622e-11 7.32050e-10 ----------------------------------------------------------------------------------------------------- 9 Zr 1 9.492011675740285e-01 9.492011674312747e-01 1.42754e-10 1.90837e-09 2 1.460114805240486e-01 1.460114801210707e-01 4.02978e-10 8.18571e-10 3 1.449760817731672e+00 1.449760817398582e+00 3.33090e-10 5.43402e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -1.384780891846485e-01 -1.384780893733806e-01 1.88732e-10 3.13927e-10 2 -8.608941949165988e-01 -8.608941950028448e-01 8.62460e-11 7.97142e-09 * 3 2.924406966218683e-01 2.924406965700036e-01 5.18647e-11 2.20675e-10 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -1.193446282487219e+00 -1.193446282666055e+00 1.78836e-10 6.81452e-10 2 1.089306162061272e+00 1.089306162211354e+00 1.50082e-10 9.84206e-10 3 -8.614813070049423e-01 -8.614813072145577e-01 2.09615e-10 2.36368e-09 * ----------------------------------------------------------------------------------------------------- 12 Zr 1 1.272182358381593e+00 1.272182358383197e+00 1.60427e-12 6.47032e-10 2 -1.269716358263472e+00 -1.269716358110730e+00 1.52742e-10 2.61871e-10 3 1.736554171660379e-01 1.736554170758132e-01 9.02248e-11 1.63821e-09 ----------------------------------------------------------------------------------------------------- 13 Zr 1 -1.833378205650510e+00 -1.833378205767017e+00 1.16507e-10 2.05615e-10 2 -6.297804649887883e-01 -6.297804650726154e-01 8.38272e-11 7.97550e-10 3 -9.448714390682768e-01 -9.448714390224470e-01 4.58298e-11 2.08051e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 5.208872578806947e-01 5.208872580425120e-01 1.61817e-10 4.08731e-10 2 5.450612395799231e-01 5.450612395928477e-01 1.29246e-11 4.81427e-10 3 -2.642161418136187e-01 -2.642161417495721e-01 6.40467e-11 3.41965e-10 ----------------------------------------------------------------------------------------------------- 15 Zr 1 8.168576810624244e-01 8.168576809786787e-01 8.37457e-11 7.86218e-10 2 -2.798018325858724e-01 -2.798018327839468e-01 1.98074e-10 7.20009e-10 3 9.558807094521045e-01 9.558807096423357e-01 1.90231e-10 2.72332e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -6.036877819386380e-01 -6.036877819192936e-01 1.93444e-11 2.59291e-10 2 -2.323410520116287e-01 -2.323410522182227e-01 2.06594e-10 2.26006e-10 3 1.122251665127568e+00 1.122251665259697e+00 1.32129e-10 3.08862e-10 ----------------------------------------------------------------------------------------------------- 17 Zr 1 5.321453903338994e-01 5.321453901864579e-01 1.47442e-10 4.94491e-10 2 -4.584581785471645e-01 -4.584581785186923e-01 2.84722e-11 9.80891e-10 3 -7.533624129836118e-01 -7.533624132305005e-01 2.46889e-10 1.14702e-09 ----------------------------------------------------------------------------------------------------- 18 Zr 1 6.754140587119215e-02 6.754140578269602e-02 8.84961e-11 1.17048e-09 2 -1.877498120854366e+00 -1.877498121093992e+00 2.39626e-10 3.85483e-10 3 1.076667633707614e-01 1.076667633222159e-01 4.85455e-11 1.18125e-09 ----------------------------------------------------------------------------------------------------- 19 Zr 1 5.776592988167779e-01 5.776592987925968e-01 2.41811e-11 1.40574e-09 2 2.649753295016056e-01 2.649753295793904e-01 7.77847e-11 1.16362e-10 3 -7.176646013478898e-01 -7.176646014377803e-01 8.98905e-11 4.19506e-10 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -2.608611092925102e-01 -2.608611092313167e-01 6.11934e-11 1.07537e-10 2 9.895493062208865e-01 9.895493064462919e-01 2.25405e-10 8.68942e-10 3 4.341395082541161e-01 4.341395083450375e-01 9.09214e-11 2.24786e-10 ----------------------------------------------------------------------------------------------------- 21 Zr 1 -5.792509835926453e-01 -5.792509838999179e-01 3.07273e-10 6.01696e-10 2 -5.126659362011928e-02 -5.126659372846368e-02 1.08344e-10 2.79374e-10 3 -4.225662097570088e-01 -4.225662095473806e-01 2.09628e-10 6.03494e-10 ----------------------------------------------------------------------------------------------------- 22 Zr 1 8.610123315471721e-02 8.610123318051049e-02 2.57933e-11 2.76437e-10 2 -3.738939014238867e-01 -3.738939014677751e-01 4.38884e-11 2.12636e-09 3 5.149193126549590e-01 5.149193126842259e-01 2.92668e-11 1.17517e-09 ----------------------------------------------------------------------------------------------------- 23 Zr 1 2.138563074573565e-01 2.138563074784844e-01 2.11279e-11 4.95999e-10 2 4.330227854504782e-01 4.330227854271632e-01 2.33150e-11 2.94468e-10 3 -1.082088292717503e-01 -1.082088292594763e-01 1.22740e-11 1.16322e-09 ----------------------------------------------------------------------------------------------------- 24 Zr 1 -5.506437246012029e-01 -5.506437245841849e-01 1.70181e-11 5.88909e-10 2 7.307365135765345e-01 7.307365134528108e-01 1.23724e-10 3.01540e-10 3 -7.744088039398074e-02 -7.744088039600672e-02 2.02598e-12 7.77720e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -7.369030708850626e-01 -7.369030708173592e-01 6.77034e-11 3.13131e-10 2 -5.104502159956338e-01 -5.104502160225359e-01 2.69021e-11 1.24270e-09 3 -9.669575644621023e-01 -9.669575644819983e-01 1.98960e-11 1.64389e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 1.470510548246527e-01 1.470510549418041e-01 1.17151e-10 3.40143e-11 2 -7.659769428001861e-02 -7.659769422703874e-02 5.29799e-11 5.30828e-10 3 -6.085962687452515e-01 -6.085962686576410e-01 8.76105e-11 6.85167e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 6.880186876942973e-01 6.880186875299769e-01 1.64320e-10 5.26359e-10 2 5.144222027883975e-01 5.144222028125301e-01 2.41327e-11 1.60988e-10 3 1.073364276249520e+00 1.073364275996247e+00 2.53273e-10 2.67298e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 1.008276103963690e+00 1.008276103842680e+00 1.21010e-10 2.56784e-10 2 -6.058696706345061e-01 -6.058696706831924e-01 4.86863e-11 4.43616e-10 3 -7.562555980102141e-01 -7.562555979322770e-01 7.79371e-11 2.91777e-10 ----------------------------------------------------------------------------------------------------- 29 Zr 1 1.311401762553918e+00 1.311401762524508e+00 2.94107e-11 7.24894e-10 2 1.201271573428141e+00 1.201271573422367e+00 5.77360e-12 3.46845e-10 3 -1.635050376443682e-01 -1.635050376363497e-01 8.01847e-12 6.76239e-10 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -9.241282471522878e-01 -9.241282470776973e-01 7.45906e-11 5.14842e-10 2 -4.586347142579364e-01 -4.586347142974143e-01 3.94779e-11 2.03141e-10 3 7.258227774186892e-01 7.258227777833990e-01 3.64710e-10 6.77466e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -8.635691616247828e-01 -8.635691616801127e-01 5.53299e-11 2.71783e-09 * 2 3.534683857664807e-01 3.534683858329581e-01 6.64775e-11 3.28193e-10 3 -9.451039185610716e-01 -9.451039184751835e-01 8.58881e-11 9.24874e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 1.073508435134052e-01 1.073508435117401e-01 1.66511e-12 6.62409e-10 2 -1.273078773939803e+00 -1.273078773810411e+00 1.29392e-10 4.01045e-10 3 -1.068877670456321e+00 -1.068877670401633e+00 5.46887e-11 2.83799e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 2.75991e-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 = Ni Zr | a0 = 4.01935289411 | (Configuration in file "config-NiZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 7.712261548238452e-01 7.712261546159823e-01 2.07863e-10 5.85920e-10 2 8.096824236232480e-01 8.096824234752221e-01 1.48026e-10 4.81155e-10 3 4.476293684625005e-01 4.476293685748410e-01 1.12341e-10 1.01275e-09 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -1.286443975622020e+00 -1.286443975588876e+00 3.31444e-11 5.63424e-10 2 1.499414817985197e-01 1.499414817024924e-01 9.60273e-11 2.75394e-09 3 -2.377936612980462e+00 -2.377936612880842e+00 9.96203e-11 3.42084e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -1.858715268915266e+00 -1.858715269001449e+00 8.61831e-11 9.16798e-11 2 -2.172792579832675e+00 -2.172792579765055e+00 6.76201e-11 4.75759e-10 3 -1.216590652565362e+00 -1.216590652687172e+00 1.21810e-10 1.46887e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 5.074070875322670e-01 5.074070873820726e-01 1.50194e-10 2.30588e-09 2 3.572944667620793e-01 3.572944668273116e-01 6.52323e-11 2.18083e-10 3 2.822798178174207e-01 2.822798176110488e-01 2.06372e-10 7.15178e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 4.872101562867423e-02 4.872101561392542e-02 1.47488e-11 2.90923e-09 2 4.419201417335789e-01 4.419201416972728e-01 3.63060e-11 1.87199e-10 3 8.386338438080335e-01 8.386338439339223e-01 1.25889e-10 8.79925e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 8.854570120772856e-02 8.854570126952029e-02 6.17917e-11 2.71188e-09 2 -9.462206728525056e-01 -9.462206728557765e-01 3.27094e-12 2.94897e-10 3 -1.823475470011469e+00 -1.823475470024069e+00 1.25993e-11 8.81883e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -6.843585450229203e-01 -6.843585452488987e-01 2.25978e-10 1.55524e-09 2 4.847506880742152e-01 4.847506879266966e-01 1.47519e-10 6.99478e-10 3 3.039670953491099e-01 3.039670952429598e-01 1.06150e-10 2.65216e-10 ----------------------------------------------------------------------------------------------------- 8 Zr 1 8.217808667114584e-01 8.217808668415297e-01 1.30071e-10 1.31968e-09 2 -7.540145595434300e-01 -7.540145596056886e-01 6.22586e-11 7.18015e-10 3 3.648951982573873e-01 3.648951981398340e-01 1.17553e-10 2.88233e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.240815618251550e+00 1.240815618153162e+00 9.83875e-11 5.73281e-10 2 -1.208205453099097e-01 -1.208205452956786e-01 1.42312e-11 1.15027e-09 3 1.227128752470328e+00 1.227128752399653e+00 7.06750e-11 2.87872e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -5.966268990284261e-01 -5.966268991026537e-01 7.42275e-11 7.81638e-10 2 -5.722694270600348e-01 -5.722694271547477e-01 9.47129e-11 4.41598e-10 3 -2.581352291238486e-02 -2.581352290262362e-02 9.76124e-12 2.26003e-10 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -2.221275840495822e+00 -2.221275840474815e+00 2.10072e-11 2.58325e-10 2 1.089174558433154e+00 1.089174558462518e+00 2.93636e-11 6.86265e-10 3 -6.682328491417003e-01 -6.682328490406456e-01 1.01055e-10 1.42449e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.270969236902756e+00 1.270969236921038e+00 1.82823e-11 2.74373e-10 2 -1.084804460355701e+00 -1.084804460431708e+00 7.60079e-11 2.28704e-10 3 3.643898897120060e-01 3.643898898055996e-01 9.35936e-11 8.78955e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.702027403568190e-01 -2.702027404458438e-01 8.90248e-11 5.87290e-10 2 3.565653916086469e-01 3.565653916252010e-01 1.65541e-11 8.24575e-10 3 -4.150969833183081e-01 -4.150969834213780e-01 1.03070e-10 1.01514e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -6.098117229571510e-01 -6.098117229705117e-01 1.33606e-11 1.91684e-10 2 -8.458840243156897e-01 -8.458840244523729e-01 1.36683e-10 1.99647e-09 3 1.060942318994837e+00 1.060942319167545e+00 1.72708e-10 1.35945e-09 ----------------------------------------------------------------------------------------------------- 15 Zr 1 6.154453259125484e-01 6.154453260263684e-01 1.13820e-10 8.24549e-10 2 1.907219191060124e+00 1.907219191132026e+00 7.19027e-11 6.95957e-10 3 1.140580776945543e+00 1.140580777061411e+00 1.15868e-10 1.11843e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.239342176744980e+00 1.239342177030116e+00 2.85136e-10 8.21399e-10 2 -3.626973762341801e-01 -3.626973762392989e-01 5.11879e-12 1.11166e-09 3 2.401002629952304e-01 2.401002628491279e-01 1.46102e-10 4.53614e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.493392136063941e-01 -2.493392134881427e-01 1.18251e-10 5.64897e-10 2 2.038671036082128e-01 2.038671036345705e-01 2.63576e-11 1.82811e-10 3 -1.109614044664429e+00 -1.109614044697143e+00 3.27141e-11 4.98644e-10 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -1.105357684040938e+00 -1.105357684101224e+00 6.02853e-11 1.80704e-10 2 9.925031212393145e-01 9.925031213073341e-01 6.80196e-11 9.01490e-11 3 1.145008148577465e+00 1.145008148356313e+00 2.21152e-10 7.88192e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 5.990429149955607e-01 5.990429149555405e-01 4.00202e-11 1.48809e-09 2 4.043892649178208e-01 4.043892647360748e-01 1.81746e-10 5.64543e-10 3 4.787819098369651e-01 4.787819097875590e-01 4.94061e-11 4.49672e-09 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 5.298606091548450e-01 5.298606092359287e-01 8.10837e-11 4.51757e-10 2 2.404575094896269e-01 2.404575094623855e-01 2.72413e-11 3.12398e-10 3 -1.000309058880146e-01 -1.000309058457709e-01 4.22436e-11 1.20915e-10 ----------------------------------------------------------------------------------------------------- 21 Zr 1 1.706713318182448e+00 1.706713318310107e+00 1.27659e-10 7.96860e-10 2 -9.733552506150571e-01 -9.733552506529197e-01 3.78626e-11 1.42951e-10 3 1.573122048422726e+00 1.573122048352998e+00 6.97278e-11 2.49142e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.185471679690360e-01 4.185471680299831e-01 6.09471e-11 2.49419e-09 2 -1.282696975284584e-02 -1.282696975915837e-02 6.31253e-12 3.53116e-10 3 9.177882643821006e-01 9.177882643629998e-01 1.91008e-11 4.94029e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -9.280126980249672e-01 -9.280126980691845e-01 4.42173e-11 5.67363e-10 2 1.523999407527026e+00 1.523999407509793e+00 1.72329e-11 7.26854e-10 3 -6.872958763537681e-01 -6.872958762884391e-01 6.53290e-11 1.17189e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 4.475433961122210e-01 4.475433962078401e-01 9.56190e-11 1.33670e-08 * 2 -5.974557808344666e-01 -5.974557807178366e-01 1.16630e-10 1.42166e-09 3 -5.337640679692878e-01 -5.337640679100953e-01 5.91924e-11 2.68165e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -5.305690991197363e-01 -5.305690991258235e-01 6.08724e-12 9.45684e-09 * 2 -5.911229545446317e-01 -5.911229547294048e-01 1.84773e-10 1.10611e-09 3 -1.370319448096311e+00 -1.370319448063186e+00 3.31251e-11 2.85218e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 -8.367789047591052e-01 -8.367789049735168e-01 2.14412e-10 1.04060e-09 2 1.732960717619526e+00 1.732960717550733e+00 6.87930e-11 3.41727e-10 3 -1.245860912877724e+00 -1.245860912937157e+00 5.94325e-11 1.77071e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.437897897881988e-01 1.437897897314234e-01 5.67754e-11 7.45464e-09 * 2 -4.298930788542979e-01 -4.298930786689336e-01 1.85364e-10 1.16732e-09 3 2.454930864645738e-01 2.454930865148619e-01 5.02882e-11 7.39319e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 -1.456300361186378e-01 -1.456300361054043e-01 1.32335e-11 6.35539e-10 2 4.850736433565149e-01 4.850736435702292e-01 2.13714e-10 3.43485e-11 3 9.286265953294416e-01 9.286265958120051e-01 4.82564e-10 1.14542e-09 ----------------------------------------------------------------------------------------------------- 29 Zr 1 3.535365334437161e-01 3.535365333870303e-01 5.66857e-11 4.83121e-11 2 -1.833157195652853e+00 -1.833157194857917e+00 7.94936e-10 1.08238e-09 3 -9.783378278569190e-01 -9.783378281893877e-01 3.32469e-10 9.73447e-10 ----------------------------------------------------------------------------------------------------- 30 Zr 1 5.682913100973614e-01 5.682913101083530e-01 1.09915e-11 6.53160e-10 2 6.946489082043256e-01 6.946489082090501e-01 4.72455e-12 6.51294e-10 3 -1.243471382801604e+00 -1.243471383121207e+00 3.19602e-10 6.78111e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 9.516377680850865e-01 9.516377682223599e-01 1.37273e-10 5.44228e-10 2 -1.616933477221639e+00 -1.616933477189012e+00 3.26261e-11 1.36606e-10 3 -1.059026007955891e-01 -1.059026008884007e-01 9.28116e-11 9.17742e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -1.000093363476078e+00 -1.000093363831276e+00 3.55198e-10 5.14907e-10 2 1.039800333923980e+00 1.039800333791763e+00 1.32217e-10 4.66906e-10 3 2.342375780407667e+00 2.342375780517532e+00 1.09866e-10 7.59592e-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 dicontinuities. Maximum error obtained for particle = 31, direction = 3: |F_model - F_numer| error = ----------------------- = 8.76386e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.74676e-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 1.74676e-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.