!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_001 Supported species : Pb Sn 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 = Pb | a0 = 4.949747085571289 | (Configuration in file "config-Pb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pb 1 4.602316254208632e-01 4.602316254248290e-01 3.96588e-12 1.90703e-10 2 3.618154041311368e-01 3.618154041295084e-01 1.62848e-12 1.27981e-11 3 3.775904936982899e-01 3.775904936945100e-01 3.77987e-12 9.98613e-11 ----------------------------------------------------------------------------------------------------- 2 Pb 1 -2.740464440508031e-01 -2.740464440433957e-01 7.40735e-12 7.04995e-10 2 -4.888246915131703e-02 -4.888246915317422e-02 1.85719e-12 9.84109e-10 * 3 5.223234171358754e-01 5.223234171342163e-01 1.65912e-12 4.00487e-11 ----------------------------------------------------------------------------------------------------- 3 Pb 1 -9.477974480816012e-02 -9.477974479071098e-02 1.74491e-11 7.04585e-11 2 3.681492110109056e-01 3.681492110010178e-01 9.88781e-12 3.83511e-10 3 -3.165628488477725e-01 -3.165628488372149e-01 1.05576e-11 2.16178e-10 ----------------------------------------------------------------------------------------------------- 4 Pb 1 4.601084457958677e-01 4.601084457851258e-01 1.07419e-11 4.09770e-10 2 -2.304321447482730e-01 -2.304321447490375e-01 7.64500e-13 6.56904e-10 3 -1.366135967957384e-01 -1.366135967857634e-01 9.97499e-12 6.94189e-12 ----------------------------------------------------------------------------------------------------- 5 Pb 1 1.549621185777236e-01 1.549621185430270e-01 3.46966e-11 7.88306e-11 2 4.507042046159194e-01 4.507042046216760e-01 5.75662e-12 1.25799e-10 3 3.799612878965351e-01 3.799612878881279e-01 8.40722e-12 1.15361e-10 ----------------------------------------------------------------------------------------------------- 6 Pb 1 -5.077020442516311e-01 -5.077020442694971e-01 1.78659e-11 9.36611e-11 2 -5.686426901251346e-02 -5.686426901717792e-02 4.66446e-12 4.36877e-11 3 5.312107598278898e-01 5.312107598437470e-01 1.58572e-11 3.15333e-11 ----------------------------------------------------------------------------------------------------- 7 Pb 1 -8.888543577876699e-02 -8.888543577810262e-02 6.64371e-13 3.92676e-10 2 -2.697903414919522e-01 -2.697903414925958e-01 6.43541e-13 2.94355e-11 3 -7.593835711818486e-01 -7.593835711814795e-01 3.69149e-13 6.75000e-11 ----------------------------------------------------------------------------------------------------- 8 Pb 1 -2.732621332527221e-01 -2.732621332142592e-01 3.84630e-11 2.89249e-11 2 -4.574420034590609e-01 -4.574420034240260e-01 3.50350e-11 1.30872e-10 3 -3.163753337349341e-01 -3.163753337543774e-01 1.94433e-11 8.14932e-11 ----------------------------------------------------------------------------------------------------- 9 Pb 1 3.507187902241277e-01 3.507187902183966e-01 5.73108e-12 1.98543e-11 2 1.039296314071167e-01 1.039296314289668e-01 2.18501e-11 4.76738e-11 3 4.880160895694116e-01 4.880160895744797e-01 5.06806e-12 1.57273e-10 ----------------------------------------------------------------------------------------------------- 10 Pb 1 -4.093382044736135e-01 -4.093382044798271e-01 6.21364e-12 8.74967e-11 2 -3.142741699620740e-01 -3.142741699552289e-01 6.84508e-12 1.94142e-09 * 3 1.665247245846661e-01 1.665247245704769e-01 1.41892e-11 1.08281e-10 ----------------------------------------------------------------------------------------------------- 11 Pb 1 -3.998982835539542e-01 -3.998982835632114e-01 9.25721e-12 1.58205e-11 2 -4.066329917208637e-02 -4.066329918130863e-02 9.22225e-12 7.58683e-11 3 -1.175725370061150e-01 -1.175725370083219e-01 2.20689e-12 1.66333e-10 ----------------------------------------------------------------------------------------------------- 12 Pb 1 4.887920643794504e-01 4.887920643776528e-01 1.79767e-12 1.15446e-10 2 -5.013503545476096e-01 -5.013503545490562e-01 1.44662e-12 4.99277e-11 3 -1.060379586977234e-01 -1.060379586890164e-01 8.70701e-12 8.59412e-11 ----------------------------------------------------------------------------------------------------- 13 Pb 1 -1.018474291127923e-01 -1.018474291308522e-01 1.80598e-11 4.92652e-10 2 -2.206831251848849e-01 -2.206831251690749e-01 1.58100e-11 1.04921e-09 * 3 -5.148949563449048e-01 -5.148949563584625e-01 1.35577e-11 1.27606e-10 ----------------------------------------------------------------------------------------------------- 14 Pb 1 -3.316476302525996e-01 -3.316476302569635e-01 4.36390e-12 1.18472e-09 * 2 -2.800158278457215e-01 -2.800158278609115e-01 1.51900e-11 5.04085e-11 3 2.793766438332847e-01 2.793766438337804e-01 4.95715e-13 4.90264e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 4.411754792288415e-01 4.411754792284764e-01 3.65041e-13 4.96159e-10 2 9.351510977554268e-02 9.351510974000626e-02 3.55364e-11 7.25646e-11 3 1.883774563139531e-01 1.883774563397149e-01 2.57618e-11 1.50847e-10 ----------------------------------------------------------------------------------------------------- 16 Pb 1 3.467292388974409e-01 3.467292388858520e-01 1.15889e-11 7.84292e-11 2 3.451065701113218e-01 3.451065701508331e-01 3.95112e-11 6.99766e-11 3 2.254747831615024e-01 2.254747831611311e-01 3.71314e-13 2.09825e-09 * ----------------------------------------------------------------------------------------------------- 17 Pb 1 3.401081756421679e-01 3.401081756146614e-01 2.75066e-11 2.46447e-11 2 3.542358139804258e-01 3.542358139676744e-01 1.27514e-11 6.71368e-10 3 1.125224058290247e-01 1.125224058455164e-01 1.64917e-11 1.24103e-10 ----------------------------------------------------------------------------------------------------- 18 Pb 1 -1.987196103730652e-02 -1.987196102729387e-02 1.00127e-11 1.34559e-10 2 3.023393378099079e-01 3.023393378370910e-01 2.71831e-11 1.29485e-10 3 9.706998253126714e-02 9.706998253827902e-02 7.01188e-12 2.00976e-10 ----------------------------------------------------------------------------------------------------- 19 Pb 1 -1.018492795325927e-01 -1.018492794930232e-01 3.95695e-11 1.31857e-09 * 2 3.868991930996234e-01 3.868991930983202e-01 1.30318e-12 2.12561e-10 3 -1.973628776240755e-01 -1.973628776335476e-01 9.47217e-12 1.02728e-09 * ----------------------------------------------------------------------------------------------------- 20 Pb 1 4.606070838354197e-01 4.606070838408104e-01 5.39074e-12 2.18403e-10 2 -1.073438453240030e-01 -1.073438453206983e-01 3.30472e-12 5.79963e-10 3 -5.423947876606807e-01 -5.423947877028862e-01 4.22055e-11 1.01912e-10 ----------------------------------------------------------------------------------------------------- 21 Pb 1 -1.171980689535645e-01 -1.171980689565287e-01 2.96428e-12 4.42162e-11 2 3.166736236314692e-01 3.166736236123541e-01 1.91151e-11 8.20575e-11 3 3.455424756580441e-01 3.455424756638035e-01 5.75939e-12 1.23686e-10 ----------------------------------------------------------------------------------------------------- 22 Pb 1 -1.626221912842719e-01 -1.626221912992211e-01 1.49492e-11 1.80272e-12 2 4.004745584727599e-01 4.004745584722486e-01 5.11369e-13 1.57466e-10 3 7.320104953648913e-01 7.320104953715868e-01 6.69553e-12 2.45023e-10 ----------------------------------------------------------------------------------------------------- 23 Pb 1 -4.803663846372750e-01 -4.803663846650045e-01 2.77295e-11 9.65957e-11 2 3.823255140757987e-01 3.823255140875514e-01 1.17527e-11 1.15642e-11 3 -4.675398103742283e-01 -4.675398103722218e-01 2.00645e-12 2.06558e-11 ----------------------------------------------------------------------------------------------------- 24 Pb 1 1.886156454261648e-01 1.886156454128573e-01 1.33075e-11 1.69307e-10 2 -1.530118052833161e-01 -1.530118052864679e-01 3.15176e-12 3.94154e-11 3 -5.359792418101966e-01 -5.359792418087383e-01 1.45828e-12 6.45767e-11 ----------------------------------------------------------------------------------------------------- 25 Pb 1 2.038389560949780e-01 2.038389560894500e-01 5.52799e-12 1.72287e-10 2 1.246718872671164e-01 1.246718872601483e-01 6.96804e-12 5.11841e-10 3 2.014396653600195e-01 2.014396653698280e-01 9.80857e-12 2.56513e-10 ----------------------------------------------------------------------------------------------------- 26 Pb 1 -5.137390477732532e-01 -5.137390477580185e-01 1.52347e-11 5.23935e-10 2 1.180359656353876e-01 1.180359656373992e-01 2.01163e-12 5.36170e-11 3 -5.249458634624548e-01 -5.249458634558650e-01 6.58973e-12 2.80814e-10 ----------------------------------------------------------------------------------------------------- 27 Pb 1 -2.916035649208222e-02 -2.916035651380813e-02 2.17259e-11 2.45658e-09 * 2 -6.226666078263666e-01 -6.226666078199483e-01 6.41831e-12 1.25926e-10 3 4.249947948981795e-02 4.249947946648847e-02 2.33295e-11 1.30064e-09 * ----------------------------------------------------------------------------------------------------- 28 Pb 1 1.598696747921574e-01 1.598696747959031e-01 3.74564e-12 1.80795e-11 2 -8.887125129755467e-02 -8.887125130262113e-02 5.06646e-12 2.16168e-11 3 -2.930335695526943e-01 -2.930335695529493e-01 2.55074e-13 6.89740e-11 ----------------------------------------------------------------------------------------------------- 29 Pb 1 2.583823467332488e-01 2.583823467178489e-01 1.53998e-11 1.58397e-10 2 -1.649173060292722e-01 -1.649173060169310e-01 1.23412e-11 7.46296e-10 3 3.886128218656288e-01 3.886128218805240e-01 1.48952e-11 8.46130e-11 ----------------------------------------------------------------------------------------------------- 30 Pb 1 -4.840807201360007e-01 -4.840807201387206e-01 2.71982e-12 6.72286e-10 2 -4.695044828149125e-01 -4.695044828144830e-01 4.29490e-13 8.84318e-11 3 1.536248753753730e-01 1.536248753760868e-01 7.13846e-13 8.61010e-11 ----------------------------------------------------------------------------------------------------- 31 Pb 1 -4.186118334468764e-01 -4.186118334492591e-01 2.38271e-12 8.94654e-11 2 8.344784093957598e-02 8.344784095058609e-02 1.10101e-11 5.51012e-11 3 -3.710691521961268e-01 -3.710691522203788e-01 2.42520e-11 2.90749e-10 ----------------------------------------------------------------------------------------------------- 32 Pb 1 4.947675477798145e-01 4.947675478000397e-01 2.02252e-11 1.11620e-10 2 -1.656105628130899e-01 -1.656105628061103e-01 6.97969e-12 3.03031e-11 3 -3.241175220598060e-02 -3.241175221734906e-02 1.13685e-11 6.31706e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 5.03858e-10 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 = Sn | a0 = 4.860006332397461 | (Configuration in file "config-Sn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sn 1 -5.667461454361441e-01 -5.667461454290267e-01 7.11742e-12 7.15655e-11 2 -8.900037474671481e-01 -8.900037474636336e-01 3.51441e-12 5.39004e-10 3 -2.632512357746598e-01 -2.632512357765277e-01 1.86795e-12 6.54002e-11 ----------------------------------------------------------------------------------------------------- 2 Sn 1 3.691738071081669e+00 3.691738071073491e+00 8.17835e-12 1.69492e-10 2 -9.422384309898667e-02 -9.422384311057290e-02 1.15862e-11 1.28579e-10 3 -4.445373387220047e+00 -4.445373387229876e+00 9.82858e-12 2.19083e-10 ----------------------------------------------------------------------------------------------------- 3 Sn 1 -3.183120014488524e+00 -3.183120014495673e+00 7.14850e-12 1.63730e-10 2 -4.512661837347298e+00 -4.512661837408850e+00 6.15525e-11 8.12150e-11 3 2.332795717539925e-01 2.332795717462295e-01 7.76304e-12 2.38554e-10 ----------------------------------------------------------------------------------------------------- 4 Sn 1 -4.812221151567534e+00 -4.812221151572121e+00 4.58744e-12 1.08253e-10 2 -1.598122877776014e+00 -1.598122877777027e+00 1.01252e-12 2.37071e-09 * 3 3.389868778136765e+00 3.389868778138146e+00 1.38156e-12 8.68456e-11 ----------------------------------------------------------------------------------------------------- 5 Sn 1 -1.037830443565524e+00 -1.037830443539846e+00 2.56783e-11 6.70120e-11 2 -3.864389889661176e+00 -3.864389889656358e+00 4.81837e-12 6.76692e-10 3 -5.224004192337404e+00 -5.224004192187155e+00 1.50249e-10 1.65150e-10 ----------------------------------------------------------------------------------------------------- 6 Sn 1 3.258195252168842e+00 3.258195252225520e+00 5.66782e-11 7.42602e-11 2 1.200427086113213e+00 1.200427086116783e+00 3.56937e-12 1.27524e-10 3 -2.612812834492604e+00 -2.612812834490887e+00 1.71640e-12 6.06692e-11 ----------------------------------------------------------------------------------------------------- 7 Sn 1 3.905617716287554e+00 3.905617716293744e+00 6.18972e-12 5.74969e-10 2 -3.208598180750911e+00 -3.208598180735697e+00 1.52136e-11 8.93334e-11 3 8.514000087858034e-01 8.514000087879741e-01 2.17071e-12 1.45525e-10 ----------------------------------------------------------------------------------------------------- 8 Sn 1 -1.660629219150782e+00 -1.660629219147622e+00 3.15992e-12 4.20091e-11 2 6.703408765215191e+00 6.703408765372108e+00 1.56917e-10 2.56254e-10 3 1.401896574680308e+00 1.401896574688440e+00 8.13150e-12 1.02539e-10 ----------------------------------------------------------------------------------------------------- 9 Sn 1 -2.786881589818493e+00 -2.786881589813295e+00 5.19806e-12 1.13152e-10 2 1.444228075083400e+00 1.444228075069698e+00 1.37026e-11 4.44198e-11 3 -3.184133111198797e+00 -3.184133111214413e+00 1.56160e-11 4.41082e-10 ----------------------------------------------------------------------------------------------------- 10 Sn 1 8.954249833588240e-01 8.954249833628363e-01 4.01223e-12 6.57117e-10 2 1.784813142050997e+00 1.784813142048727e+00 2.27018e-12 1.20515e-10 3 -2.020888203763336e+00 -2.020888203762586e+00 7.50511e-13 7.23199e-11 ----------------------------------------------------------------------------------------------------- 11 Sn 1 2.322949920956654e+00 2.322949920919790e+00 3.68638e-11 1.06060e-10 2 -1.054417302744102e+00 -1.054417302739187e+00 4.91562e-12 5.21738e-10 3 1.580792216417316e+00 1.580792216422649e+00 5.33262e-12 4.70246e-11 ----------------------------------------------------------------------------------------------------- 12 Sn 1 -1.923205187451016e+00 -1.923205187437155e+00 1.38614e-11 3.47281e-10 2 1.515264853948466e+00 1.515264853949661e+00 1.19527e-12 1.95710e-11 3 1.301341569722728e+00 1.301341569719494e+00 3.23452e-12 5.10478e-11 ----------------------------------------------------------------------------------------------------- 13 Sn 1 -1.626747717789566e+00 -1.626747717788908e+00 6.58140e-13 1.24385e-10 2 -8.205775667192694e-01 -8.205775667175141e-01 1.75526e-12 6.54415e-11 3 -2.007970957241440e+00 -2.007970957295380e+00 5.39400e-11 8.87119e-10 * ----------------------------------------------------------------------------------------------------- 14 Sn 1 1.117984059300470e+00 1.117984059286764e+00 1.37059e-11 1.76930e-09 * 2 1.560326574422891e+00 1.560326574418614e+00 4.27680e-12 4.01996e-11 3 -7.375420936867984e-01 -7.375420936854510e-01 1.34737e-12 6.11285e-11 ----------------------------------------------------------------------------------------------------- 15 Sn 1 3.342794793496342e+00 3.342794793474722e+00 2.16205e-11 1.54845e-10 2 -8.244032546158371e-01 -8.244032546157971e-01 3.99680e-14 5.79262e-10 3 -1.075115517371979e+00 -1.075115517373797e+00 1.81744e-12 2.27744e-11 ----------------------------------------------------------------------------------------------------- 16 Sn 1 -6.256435229507886e-01 -6.256435229517464e-01 9.57789e-13 7.11086e-11 2 3.054438455486029e+00 3.054438455488875e+00 2.84572e-12 6.80709e-11 3 -1.739945901208689e-01 -1.739945901142929e-01 6.57607e-12 2.94220e-10 ----------------------------------------------------------------------------------------------------- 17 Sn 1 -2.216875293181659e+00 -2.216875293162415e+00 1.92446e-11 3.21096e-10 2 -4.277031102844375e+00 -4.277031102822244e+00 2.21307e-11 2.90124e-09 * 3 -2.554760376424956e+00 -2.554760376411183e+00 1.37730e-11 2.43006e-10 ----------------------------------------------------------------------------------------------------- 18 Sn 1 4.556697085483553e+00 4.556697085486610e+00 3.05622e-12 6.34479e-11 2 6.904100341388514e-01 6.904100341254590e-01 1.33924e-11 6.86091e-11 3 -8.527885958515131e-01 -8.527885958482683e-01 3.24485e-12 4.07735e-10 ----------------------------------------------------------------------------------------------------- 19 Sn 1 1.679079904073108e+00 1.679079904033543e+00 3.95646e-11 1.19504e-10 2 -8.646696763297720e-01 -8.646696763295776e-01 1.94400e-13 7.43059e-11 3 8.719828327844770e-01 8.719828327856544e-01 1.17739e-12 9.36898e-11 ----------------------------------------------------------------------------------------------------- 20 Sn 1 -2.797857768363523e+00 -2.797857768297583e+00 6.59397e-11 1.03940e-10 2 1.728754485857000e+00 1.728754485846135e+00 1.08646e-11 4.12121e-11 3 4.826920687936988e+00 4.826920687936260e+00 7.27418e-13 2.51270e-09 * ----------------------------------------------------------------------------------------------------- 21 Sn 1 -5.256702384335402e-01 -5.256702384386580e-01 5.11780e-12 9.55851e-11 2 -2.591325525698188e+00 -2.591325525692521e+00 5.66658e-12 5.20979e-10 3 4.052337361562603e+00 4.052337361581952e+00 1.93490e-11 7.75211e-11 ----------------------------------------------------------------------------------------------------- 22 Sn 1 3.646017760776688e+00 3.646017760775969e+00 7.19425e-13 1.42411e-10 2 -2.181407466256887e-01 -2.181407466257170e-01 2.83662e-14 5.21903e-11 3 9.127219458649743e-01 9.127219458661271e-01 1.15274e-12 4.72428e-11 ----------------------------------------------------------------------------------------------------- 23 Sn 1 -7.276262180004971e-01 -7.276262180018860e-01 1.38889e-12 1.12976e-10 2 6.457815553934617e-01 6.457815553933723e-01 8.93730e-14 1.73990e-11 3 -6.487625801953167e-01 -6.487625801985637e-01 3.24696e-12 9.65057e-10 * ----------------------------------------------------------------------------------------------------- 24 Sn 1 -1.659773718974834e+00 -1.659773718974957e+00 1.23013e-13 1.38201e-10 2 -9.110105491211348e-01 -9.110105491253374e-01 4.20264e-12 1.58904e-09 * 3 8.149375163429576e-01 8.149375163358115e-01 7.14617e-12 3.83529e-11 ----------------------------------------------------------------------------------------------------- 25 Sn 1 -3.573726018087816e+00 -3.573726018102636e+00 1.48197e-11 1.07644e-09 * 2 1.566367565117902e+00 1.566367565115479e+00 2.42295e-12 1.40306e-11 3 -2.159078350583767e+00 -2.159078350592072e+00 8.30580e-12 1.18409e-10 ----------------------------------------------------------------------------------------------------- 26 Sn 1 1.475456086959177e+00 1.475456086973028e+00 1.38511e-11 1.47534e-10 2 1.621476833277439e+00 1.621476833289935e+00 1.24960e-11 6.99079e-11 3 -9.046849923046246e-01 -9.046849923373828e-01 3.27581e-11 1.80846e-10 ----------------------------------------------------------------------------------------------------- 27 Sn 1 3.356433706987922e+00 3.356433706974756e+00 1.31664e-11 6.14073e-11 2 -8.960731668256152e-01 -8.960731667859518e-01 3.96634e-11 2.22909e-10 3 3.113726234829725e+00 3.113726234829078e+00 6.47038e-13 4.17259e-10 ----------------------------------------------------------------------------------------------------- 28 Sn 1 -1.570158604218848e+00 -1.570158604192999e+00 2.58491e-11 1.57884e-10 2 1.283205565810589e+00 1.283205565832791e+00 2.22016e-11 4.19029e-11 3 1.009279833513349e+00 1.009279833573172e+00 5.98237e-11 2.07301e-11 ----------------------------------------------------------------------------------------------------- 29 Sn 1 -5.763135762512304e+00 -5.763135762510899e+00 1.40510e-12 1.34150e-10 2 -2.585283082236556e+00 -2.585283082264643e+00 2.80869e-11 1.07235e-10 3 1.443312291156585e+00 1.443312291116281e+00 4.03049e-11 3.68073e-10 ----------------------------------------------------------------------------------------------------- 30 Sn 1 3.701548544194532e+00 3.701548544203869e+00 9.33742e-12 9.00142e-11 2 3.534179541502983e+00 3.534179541495051e+00 7.93143e-12 2.67066e-11 3 -1.218726050744226e+00 -1.218726050761064e+00 1.68376e-11 4.02305e-11 ----------------------------------------------------------------------------------------------------- 31 Sn 1 2.065963252728007e+00 2.065963252716293e+00 1.17133e-11 4.71676e-11 2 -7.904594566220713e-01 -7.904594566199906e-01 2.08067e-12 6.40698e-10 3 2.493916531811402e+00 2.493916531808988e+00 2.41451e-12 2.93339e-11 ----------------------------------------------------------------------------------------------------- 32 Sn 1 -1.958052523861949e+00 -1.958052523865574e+00 3.62510e-12 8.10729e-11 2 1.668309273065732e+00 1.668309273067515e+00 1.78368e-12 9.15290e-12 3 1.786173114012366e+00 1.786173114011915e+00 4.50973e-13 3.97786e-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 = 2, direction = 2: |F_model - F_numer| error = ----------------------- = 1.22965e-10 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 = Pb Sn | a0 = 4.857075753126991 | (Configuration in file "config-PbSn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sn 1 3.525251355115919e-01 3.525251355147585e-01 3.16658e-12 2.23891e-11 2 4.130671545673042e-01 4.130671545621153e-01 5.18885e-12 2.92446e-11 3 4.167432838484082e-01 4.167432838491011e-01 6.92946e-13 8.84370e-12 ----------------------------------------------------------------------------------------------------- 2 Sn 1 -5.127566588119837e-01 -5.127566588164547e-01 4.47098e-12 1.07201e-10 2 -1.530910309147014e+00 -1.530910309161949e+00 1.49356e-11 9.62874e-11 3 -6.173131919894338e-01 -6.173131919914953e-01 2.06146e-12 1.92975e-11 ----------------------------------------------------------------------------------------------------- 3 Sn 1 -8.596596798370083e-01 -8.596596798422353e-01 5.22704e-12 8.35152e-11 2 -5.375014749682745e-01 -5.375014749708084e-01 2.53386e-12 6.96250e-11 3 -8.765651909246598e-01 -8.765651908980679e-01 2.65918e-11 4.46524e-11 ----------------------------------------------------------------------------------------------------- 4 Pb 1 -3.737390163017813e-02 -3.737390162230079e-02 7.87734e-12 1.09385e-10 2 -4.381654778275231e-01 -4.381654778244385e-01 3.08459e-12 2.38964e-12 3 -3.211803878233747e-01 -3.211803878202566e-01 3.11812e-12 1.56271e-10 ----------------------------------------------------------------------------------------------------- 5 Pb 1 -3.750748867977563e-01 -3.750748867973306e-01 4.25660e-13 1.47771e-10 2 -3.910150725518118e-01 -3.910150725571970e-01 5.38525e-12 1.38721e-10 3 6.686779355682061e-03 6.686779359567144e-03 3.88508e-12 1.57962e-12 ----------------------------------------------------------------------------------------------------- 6 Sn 1 9.183478208430834e-01 9.183478208203187e-01 2.27647e-11 1.76936e-09 * 2 -2.650114968556464e-02 -2.650114968690622e-02 1.34158e-12 3.48755e-10 3 -7.163300581504382e-01 -7.163300581461682e-01 4.26992e-12 7.02369e-11 ----------------------------------------------------------------------------------------------------- 7 Pb 1 -5.551307688832358e-02 -5.551307688561786e-02 2.70572e-12 1.26151e-11 2 5.968400108089249e-02 5.968400107321269e-02 7.67980e-12 1.52990e-11 3 2.843326302684454e-01 2.843326302735676e-01 5.12224e-12 2.37832e-11 ----------------------------------------------------------------------------------------------------- 8 Sn 1 1.029085203421473e+00 1.029085203428365e+00 6.89160e-12 9.69596e-11 2 1.882415040113933e-01 1.882415040092683e-01 2.12508e-12 6.67542e-11 3 9.666702182496396e-01 9.666702183095053e-01 5.98657e-11 7.59832e-11 ----------------------------------------------------------------------------------------------------- 9 Sn 1 -1.681149709584552e+00 -1.681149709584973e+00 4.20997e-13 1.04785e-09 * 2 -3.984229747930111e-01 -3.984229747994941e-01 6.48293e-12 5.10277e-11 3 -8.684313984262171e-01 -8.684313984294593e-01 3.24218e-12 5.55097e-11 ----------------------------------------------------------------------------------------------------- 10 Sn 1 6.133675706527890e-01 6.133675706476887e-01 5.10036e-12 6.34758e-10 * 2 1.616474560202838e+00 1.616474560205705e+00 2.86704e-12 3.12961e-11 3 -1.159621028180609e+00 -1.159621028177236e+00 3.37330e-12 3.94911e-11 ----------------------------------------------------------------------------------------------------- 11 Pb 1 -9.673845740742681e-01 -9.673845740583500e-01 1.59182e-11 1.03448e-10 2 -2.106777226663197e-02 -2.106777226687141e-02 2.39433e-13 1.53890e-10 3 -6.442564264960507e-01 -6.442564264827825e-01 1.32683e-11 2.12185e-10 ----------------------------------------------------------------------------------------------------- 12 Sn 1 -7.729077248676764e-01 -7.729077248647713e-01 2.90512e-12 3.09827e-11 2 8.369306856301869e-01 8.369306856294686e-01 7.18314e-13 3.75204e-11 3 8.107976400024284e-01 8.107976399940028e-01 8.42559e-12 3.83162e-10 ----------------------------------------------------------------------------------------------------- 13 Sn 1 1.405986972988994e+00 1.405986972971845e+00 1.71494e-11 3.41922e-10 2 1.211041276072345e+00 1.211041276071770e+00 5.75318e-13 5.61839e-11 3 -1.794651500264128e-01 -1.794651500178752e-01 8.53764e-12 1.26927e-10 ----------------------------------------------------------------------------------------------------- 14 Sn 1 -4.958850972717972e-01 -4.958850972740026e-01 2.20535e-12 1.34108e-10 2 -5.487674493550836e-01 -5.487674493451065e-01 9.97713e-12 1.80898e-11 3 5.026333645649061e-01 5.026333645602575e-01 4.64861e-12 1.04066e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 -2.773007635847350e-01 -2.773007635859034e-01 1.16834e-12 4.74071e-12 2 2.074604525712407e-01 2.074604526083590e-01 3.71183e-11 4.17970e-11 3 -1.294072709074786e-01 -1.294072709113243e-01 3.84565e-12 3.89164e-10 ----------------------------------------------------------------------------------------------------- 16 Pb 1 5.657543903487188e-01 5.657543903447049e-01 4.01390e-12 4.75905e-11 2 2.832463648583740e-01 2.832463648582113e-01 1.62703e-13 5.74377e-11 3 -1.991096154560949e-02 -1.991096154131243e-02 4.29706e-12 1.30539e-09 * ----------------------------------------------------------------------------------------------------- 17 Sn 1 -6.745163606807607e-01 -6.745163606752261e-01 5.53457e-12 5.48134e-11 2 -1.050793524938131e+00 -1.050793524940782e+00 2.65055e-12 6.12359e-11 3 -2.903580653606589e-01 -2.903580653417410e-01 1.89179e-11 6.89080e-11 ----------------------------------------------------------------------------------------------------- 18 Pb 1 -9.747631514274746e-01 -9.747631514346357e-01 7.16105e-12 3.90740e-09 * 2 -1.208651891511890e+00 -1.208651891524576e+00 1.26861e-11 1.55824e-11 3 5.939648492477494e-01 5.939648492422130e-01 5.53635e-12 4.08958e-10 ----------------------------------------------------------------------------------------------------- 19 Pb 1 -2.231875802520861e-01 -2.231875802763467e-01 2.42606e-11 5.07860e-11 2 -2.287694427284546e-01 -2.287694427221299e-01 6.32475e-12 7.38384e-11 3 3.696990799413956e-01 3.696990799439701e-01 2.57450e-12 1.39991e-10 ----------------------------------------------------------------------------------------------------- 20 Sn 1 -3.391879017139522e-01 -3.391879017256025e-01 1.16503e-11 1.81754e-10 2 2.955513840412738e-01 2.955513840424005e-01 1.12671e-12 1.16263e-10 3 8.929208446456569e-01 8.929208446411425e-01 4.51439e-12 1.50096e-09 * ----------------------------------------------------------------------------------------------------- 21 Pb 1 1.023877945454100e+00 1.023877945461616e+00 7.51665e-12 5.84031e-11 2 -3.796846479503532e-01 -3.796846479531467e-01 2.79349e-12 5.04534e-11 3 4.666275539612101e-01 4.666275539674741e-01 6.26399e-12 1.30991e-10 ----------------------------------------------------------------------------------------------------- 22 Pb 1 3.959262469559398e-01 3.959262469597133e-01 3.77354e-12 1.34408e-10 2 -8.794958750328880e-01 -8.794958750306765e-01 2.21145e-12 1.49548e-10 3 -1.057435896049685e+00 -1.057435896048844e+00 8.41105e-13 3.34053e-11 ----------------------------------------------------------------------------------------------------- 23 Sn 1 -3.698031880024424e-01 -3.698031880022912e-01 1.51268e-13 9.02099e-10 * 2 4.111980220170311e-01 4.111980220152597e-01 1.77142e-12 4.74831e-10 3 -3.770675145588489e-03 -3.770675141398526e-03 4.18996e-12 1.84212e-10 ----------------------------------------------------------------------------------------------------- 24 Sn 1 -8.603804478420114e-01 -8.603804478311906e-01 1.08208e-11 1.07065e-09 * 2 -6.358378428399282e-01 -6.358378428577693e-01 1.78412e-11 3.66855e-10 3 -6.896035074139694e-01 -6.896035074157358e-01 1.76648e-12 1.15947e-10 ----------------------------------------------------------------------------------------------------- 25 Pb 1 5.335799850169448e-02 5.335799852867719e-02 2.69827e-11 7.49864e-11 2 3.443716991039514e-01 3.443716990967208e-01 7.23061e-12 3.01375e-11 3 2.110340933700626e-01 2.110340933686263e-01 1.43630e-12 7.25371e-10 * ----------------------------------------------------------------------------------------------------- 26 Sn 1 -2.630245341416659e-01 -2.630245341432001e-01 1.53416e-12 2.32701e-10 2 -2.040708421115860e-01 -2.040708421318388e-01 2.02527e-11 1.52263e-10 3 5.901792910211143e-01 5.901792910307047e-01 9.59033e-12 2.62091e-11 ----------------------------------------------------------------------------------------------------- 27 Pb 1 1.929522363761924e-01 1.929522363733982e-01 2.79421e-12 2.12984e-10 2 4.985022075896051e-01 4.985022075906648e-01 1.05971e-12 3.93494e-10 3 7.333440553300302e-02 7.333440552729160e-02 5.71142e-12 1.02092e-10 ----------------------------------------------------------------------------------------------------- 28 Pb 1 4.878879637197555e-01 4.878879637118606e-01 7.89491e-12 1.03070e-10 2 -1.484870047862508e-01 -1.484870047946743e-01 8.42348e-12 7.36998e-11 3 -2.513504583346848e-01 -2.513504583351472e-01 4.62408e-13 2.92032e-10 ----------------------------------------------------------------------------------------------------- 29 Pb 1 1.701177392053932e+00 1.701177392043405e+00 1.05274e-11 4.74209e-09 * 2 5.010153698515787e-01 5.010153697955950e-01 5.59837e-11 6.44380e-11 3 7.200230974760333e-01 7.200230974672782e-01 8.75511e-12 1.17188e-09 * ----------------------------------------------------------------------------------------------------- 30 Pb 1 3.980114369584238e-01 3.980114369383269e-01 2.00969e-11 2.81727e-10 2 6.257628235198895e-01 6.257628235144754e-01 5.41411e-12 3.97966e-11 3 -4.039363901311493e-01 -4.039363901586043e-01 2.74550e-11 1.09098e-10 ----------------------------------------------------------------------------------------------------- 31 Sn 1 1.287146077378670e+00 1.287146077386382e+00 7.71228e-12 7.39009e-11 2 7.090197706347228e-01 7.090197706295033e-01 5.21949e-12 4.59941e-11 3 1.437524983152240e+00 1.437524983179143e+00 2.69031e-11 2.37308e-11 ----------------------------------------------------------------------------------------------------- 32 Pb 1 -6.855351537566857e-01 -6.855351537505063e-01 6.17939e-12 9.85908e-11 2 4.265754767417687e-01 4.265754767453205e-01 3.55177e-12 5.24260e-11 3 -1.142360577319544e-01 -1.142360577050228e-01 2.69315e-11 1.17743e-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 = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 1.11120e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.11120e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.11120e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.