!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mishin_2004_NiAl__MO_101214310689_005 Supported species : Al Ni random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.05000019073 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.044837400265690e-01 3.044837400247758e-01 1.79318e-12 4.13695e-10 2 -3.307993242516582e-02 -3.307993245095223e-02 2.57864e-11 2.92110e-10 3 1.215434983570981e-01 1.215434983470804e-01 1.00177e-11 2.68693e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 4.736374089316271e-01 4.736374089159653e-01 1.56619e-11 1.95584e-10 2 9.278066328375658e-01 9.278066329272082e-01 8.96424e-11 3.25996e-10 3 1.059530816086511e+00 1.059530815822704e+00 2.63807e-10 1.19984e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 5.558785986937448e-01 5.558785987162113e-01 2.24665e-11 4.79086e-10 2 8.334618353459392e-01 8.334618353019789e-01 4.39603e-11 4.98576e-09 * 3 3.026269400178794e-01 3.026269400322163e-01 1.43369e-11 6.37467e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 9.912531948305136e-01 9.912531947731539e-01 5.73597e-11 2.58643e-10 2 6.302196628313849e-01 6.302196628453455e-01 1.39606e-11 2.34718e-09 * 3 8.662410385016882e-01 8.662410383893361e-01 1.12352e-10 1.82614e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 -1.065098145609292e-01 -1.065098147535559e-01 1.92627e-10 6.98950e-10 2 4.852332551541579e-01 4.852332551391281e-01 1.50298e-11 1.53115e-10 3 4.281664629370391e-01 4.281664628691533e-01 6.78858e-11 6.05765e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -7.140779426234571e-01 -7.140779426087565e-01 1.47007e-11 2.39920e-10 2 6.450791906037516e-01 6.450791905356749e-01 6.80768e-11 9.49126e-11 3 7.287621092135701e-01 7.287621091985584e-01 1.50117e-11 2.52175e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.358644561074864e-01 2.358644560755833e-01 3.19031e-11 1.16041e-09 2 -5.285569762292086e-01 -5.285569760879162e-01 1.41292e-10 4.88226e-10 3 -8.952351143944818e-01 -8.952351143831996e-01 1.12822e-11 1.00283e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.550962794015580e+00 -1.550962794135528e+00 1.19947e-10 5.34711e-10 2 -1.143173910057524e-01 -1.143173910244394e-01 1.86870e-11 2.87502e-09 * 3 7.256186474370686e-01 7.256186473739863e-01 6.30823e-11 8.74633e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 5.455563192449221e-01 5.455563193025392e-01 5.76171e-11 1.28631e-09 2 -7.150690918484595e-01 -7.150690920047067e-01 1.56247e-10 1.68524e-09 3 1.378663217039310e-01 1.378663216457548e-01 5.81762e-11 1.04095e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -6.639096150074044e-01 -6.639096152026959e-01 1.95291e-10 7.95906e-10 2 -3.592977233992010e-01 -3.592977234135963e-01 1.43953e-11 5.51377e-10 3 2.998309139954744e-01 2.998309139809824e-01 1.44920e-11 2.60351e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 4.961085101993667e-01 4.961085103408512e-01 1.41485e-10 6.36287e-10 2 -9.471771173179356e-01 -9.471771173065069e-01 1.14287e-11 5.82598e-10 3 2.348215560689874e-01 2.348215557718298e-01 2.97158e-10 3.90982e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 8.615624539457790e-01 8.615624539302548e-01 1.55242e-11 3.90984e-10 2 -2.391453245566817e-02 -2.391453268438811e-02 2.28720e-10 4.00776e-10 3 6.574357041807212e-01 6.574357041739919e-01 6.72928e-12 6.16090e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -8.520684261918972e-01 -8.520684261680269e-01 2.38702e-11 6.70558e-10 2 -1.495288707923426e+00 -1.495288708018353e+00 9.49276e-11 5.44612e-10 3 -8.804896008568093e-01 -8.804896008551066e-01 1.70264e-12 3.53752e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -2.509966489093195e-01 -2.509966489819726e-01 7.26531e-11 2.42595e-10 2 2.276754103348121e-01 2.276754103753721e-01 4.05600e-11 3.02500e-10 3 1.951328059193055e-01 1.951328059487189e-01 2.94134e-11 6.44323e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 8.417379401911572e-01 8.417379401733093e-01 1.78479e-11 4.66469e-10 2 -1.038419485156007e+00 -1.038419485119284e+00 3.67237e-11 9.48995e-10 3 7.464059715628626e-01 7.464059716318623e-01 6.89997e-11 1.98563e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 2.351641964285378e-01 2.351641964969995e-01 6.84617e-11 4.23076e-10 2 5.095364319327718e-01 5.095364319354636e-01 2.69185e-12 2.81064e-10 3 9.303197660853105e-01 9.303197661678118e-01 8.25012e-11 2.00593e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.452296579302841e-01 2.452296579970105e-01 6.67264e-11 1.53147e-09 2 4.950330521705072e-01 4.950330519958382e-01 1.74669e-10 5.74577e-10 3 -6.270907644594247e-01 -6.270907645599787e-01 1.00554e-10 5.66924e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 5.617230017630419e-01 5.617230017971194e-01 3.40775e-11 4.23324e-10 2 1.114032126441013e+00 1.114032126492887e+00 5.18738e-11 9.08489e-10 3 -5.755219287575689e-01 -5.755219286937019e-01 6.38670e-11 2.74884e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 6.392088916000378e-01 6.392088915626608e-01 3.73770e-11 5.33086e-10 2 2.983771921223178e-01 2.983771920876498e-01 3.46680e-11 6.84055e-10 3 -2.983032245698067e-01 -2.983032247265679e-01 1.56761e-10 9.49639e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 7.508156736425778e-01 7.508156735838997e-01 5.86782e-11 2.48860e-10 2 9.259416011152597e-01 9.259416008690041e-01 2.46256e-10 8.10225e-10 3 -7.017745412973270e-01 -7.017745412708639e-01 2.64631e-11 1.11908e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.418827605511112e+00 -1.418827605503040e+00 8.07110e-12 6.83569e-10 2 6.437982321313529e-01 6.437982321590379e-01 2.76850e-11 6.52214e-10 3 2.926289393189530e-01 2.926289395612580e-01 2.42305e-10 6.09694e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 -5.977880980185910e-01 -5.977880981728804e-01 1.54289e-10 3.92397e-10 2 1.620471673534045e+00 1.620471673535341e+00 1.29541e-12 5.84549e-10 3 4.498083532725106e-01 4.498083533448229e-01 7.23123e-11 3.56469e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -5.895171212669923e-01 -5.895171214504580e-01 1.83466e-10 1.11950e-09 2 4.527057163036954e-01 4.527057162814614e-01 2.22339e-11 7.88273e-10 3 -2.964787888853477e-01 -2.964787889447988e-01 5.94512e-11 2.90429e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.085992704014248e-03 7.085992791321780e-03 8.73075e-11 1.90488e-10 2 5.042789136073069e-01 5.042789136797755e-01 7.24686e-11 7.96683e-10 3 -1.242555379832007e+00 -1.242555379812014e+00 1.99933e-11 1.91562e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.057021260703569e-01 -2.057021260439374e-01 2.64195e-11 5.73043e-10 2 -1.419891629383216e+00 -1.419891629512399e+00 1.29183e-10 3.06786e-09 * 3 -5.515867013280489e-01 -5.515867013484993e-01 2.04504e-11 3.56463e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.557404998755916e-01 -1.557404997528168e-01 1.22775e-10 3.80056e-10 2 6.848164788594239e-01 6.848164788697899e-01 1.03660e-11 7.23080e-10 3 -1.117440952930609e+00 -1.117440953207536e+00 2.76927e-10 4.20871e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.117804616409010e+00 1.117804616431260e+00 2.22498e-11 4.12257e-10 2 -2.099907485547654e+00 -2.099907485501348e+00 4.63061e-11 1.85478e-10 3 1.141921242103280e-01 1.141921241023270e-01 1.08001e-10 5.89156e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -2.406229517293959e-01 -2.406229516819052e-01 4.74907e-11 3.08535e-10 2 4.514511779329451e-01 4.514511781053170e-01 1.72372e-10 1.60154e-09 3 -2.757809685209371e-01 -2.757809685086110e-01 1.23261e-11 1.96934e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -5.098614484195573e-01 -5.098614484719349e-01 5.23777e-11 2.96842e-09 * 2 -1.368900182585174e+00 -1.368900182515745e+00 6.94289e-11 3.99108e-10 3 2.039823359542832e-01 2.039823359835724e-01 2.92892e-11 1.92086e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.730046059184912e-01 -7.730046059254327e-01 6.94156e-12 4.03156e-10 2 1.013142311038533e-01 1.013142312088082e-01 1.04955e-10 3.20041e-09 * 3 -3.318963743437227e-01 -3.318963744018341e-01 5.81115e-11 4.04826e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -4.219091571780514e-01 -4.219091571683803e-01 9.67110e-12 2.81137e-09 * 2 -1.001651993066644e+00 -1.001651993062638e+00 4.00524e-12 8.42140e-10 3 -1.760018988587999e-01 -1.760018987885237e-01 7.02763e-11 6.11689e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.883842026480574e-01 1.883842028766785e-01 2.28621e-10 2.72274e-10 2 -4.057605660185915e-01 -4.057605657623358e-01 2.56256e-10 3.90021e-10 3 -5.247580657886309e-01 -5.247580657615621e-01 2.70688e-11 4.87903e-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 = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 1.23211e-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 = Ni | a0 = 3.52000045776 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.270897480373951e+00 -1.270897480349051e+00 2.48999e-11 2.69831e-10 2 -9.023985943704688e-01 -9.023985941746502e-01 1.95819e-10 8.16227e-10 3 2.765547725575534e-02 2.765547728322327e-02 2.74679e-11 7.41734e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 1.792385552969121e+00 1.792385553284588e+00 3.15466e-10 3.72158e-09 2 2.832096976800356e+00 2.832096976651428e+00 1.48928e-10 2.33137e-10 3 -1.282651028985023e+00 -1.282651028950954e+00 3.40692e-11 4.25664e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 9.575113941387370e-02 9.575113933571831e-02 7.81554e-11 2.82551e-09 2 -1.377930681074122e+00 -1.377930681082776e+00 8.65441e-12 2.48328e-10 3 1.291822309321704e+00 1.291822309204326e+00 1.17378e-10 4.27401e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.596112714130554e+00 -1.596112714014167e+00 1.16387e-10 5.01091e-10 2 -1.374522999751275e+00 -1.374522999777987e+00 2.67115e-11 9.82914e-10 3 1.159355377149765e+00 1.159355377001457e+00 1.48308e-10 2.73862e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.251201664620746e+00 -1.251201664793654e+00 1.72909e-10 3.40469e-09 2 -7.946475765715111e-01 -7.946475765439015e-01 2.76096e-11 1.21275e-09 3 -1.157825105870515e+00 -1.157825105941353e+00 7.08378e-11 3.98384e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.601736933284253e+00 1.601736933395018e+00 1.10766e-10 1.00671e-09 2 1.093882264495136e+00 1.093882264417040e+00 7.80955e-11 2.40186e-09 3 -4.614331527928571e-01 -4.614331528191171e-01 2.62600e-11 2.44526e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 8.214909203083515e-02 8.214909200647794e-02 2.43572e-11 1.02834e-09 2 1.872325323842233e-01 1.872325325757119e-01 1.91489e-10 8.98212e-10 3 1.663677361883865e+00 1.663677361887482e+00 3.61666e-12 2.08565e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -5.597311809489751e-01 -5.597311809992370e-01 5.02619e-11 5.68533e-10 2 1.132219590993979e+00 1.132219590940425e+00 5.35541e-11 3.73204e-10 3 2.835608578750653e+00 2.835608578773025e+00 2.23723e-11 7.10120e-09 * ----------------------------------------------------------------------------------------------------- 9 Ni 1 6.515083900987220e-01 6.515083901448107e-01 4.60887e-11 6.58694e-10 2 1.303105206008979e+00 1.303105206053108e+00 4.41294e-11 2.14574e-10 3 -1.331100969161014e-01 -1.331100969947867e-01 7.86853e-11 2.50675e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -6.075953540177073e-01 -6.075953539566562e-01 6.10511e-11 9.00722e-09 * 2 -1.631138877694852e-01 -1.631138878704352e-01 1.00950e-10 1.54295e-10 3 1.241248590653317e+00 1.241248590653714e+00 3.97460e-13 4.64952e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.434606018981264e+00 1.434606019069570e+00 8.83060e-11 3.45315e-10 2 2.143856739325143e+00 2.143856739366357e+00 4.12137e-11 1.69570e-09 3 -1.356016974034929e+00 -1.356016973662773e+00 3.72157e-10 1.92907e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.505146110903269e+00 1.505146110980312e+00 7.70435e-11 3.20984e-10 2 -1.600129350625041e+00 -1.600129350736665e+00 1.11624e-10 2.22863e-08 * 3 7.421904974321419e-01 7.421904974351317e-01 2.98972e-12 8.96438e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -5.493927969174879e-01 -5.493927970767214e-01 1.59234e-10 9.03210e-10 2 -5.853083322451645e-01 -5.853083323136241e-01 6.84596e-11 9.55186e-10 3 6.301475264818243e-01 6.301475264724758e-01 9.34841e-12 7.89740e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -6.210942351292862e-01 -6.210942350584406e-01 7.08456e-11 2.81906e-10 2 9.805787793413873e-01 9.805787793984234e-01 5.70362e-11 9.10805e-10 3 -6.184895731382918e-01 -6.184895731708389e-01 3.25471e-11 8.41664e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -7.048398302309907e-01 -7.048398302375611e-01 6.57041e-12 3.36118e-09 2 -1.853224282365039e+00 -1.853224282449104e+00 8.40652e-11 8.76541e-10 3 1.547890348900528e+00 1.547890348891115e+00 9.41269e-12 2.92830e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -7.191611774703969e-01 -7.191611774249548e-01 4.54421e-11 1.88189e-09 2 -8.867558212403285e-01 -8.867558211811372e-01 5.91913e-11 1.67585e-09 3 -3.693222845012339e-01 -3.693222846717832e-01 1.70549e-10 7.38328e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -9.091624906097695e-01 -9.091624907335868e-01 1.23817e-10 1.99235e-09 2 -1.430516932541466e+00 -1.430516932430622e+00 1.10844e-10 4.53437e-10 3 -6.882141697632107e-01 -6.882141697938272e-01 3.06165e-11 9.67778e-09 * ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.873771419568333e+00 1.873771419739398e+00 1.71065e-10 6.28072e-10 2 1.943607627824062e+00 1.943607627651323e+00 1.72740e-10 1.27348e-09 3 1.697890895741633e+00 1.697890895544635e+00 1.96998e-10 9.12254e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -6.733356083886142e-01 -6.733356084075237e-01 1.89095e-11 7.20799e-10 2 9.560662488016237e-01 9.560662488066760e-01 5.05229e-12 1.45223e-10 3 3.667306735659234e-01 3.667306735479721e-01 1.79514e-11 5.16724e-11 ----------------------------------------------------------------------------------------------------- 20 Ni 1 5.548983700898119e-01 5.548983700867406e-01 3.07132e-12 4.43111e-09 2 2.607239461947253e-01 2.607239459235314e-01 2.71194e-10 1.31064e-09 3 -2.973196467858163e-01 -2.973196468129486e-01 2.71324e-11 4.06927e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.817767674494109e+00 1.817767674539380e+00 4.52709e-11 3.23954e-10 2 7.558677686931362e-02 7.558677693055252e-02 6.12389e-11 4.49119e-10 3 -1.448308023123878e+00 -1.448308022571534e+00 5.52343e-10 1.02161e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -3.276330020336074e-03 -3.276329979230432e-03 4.11056e-11 7.55795e-10 2 -1.061875374107966e+00 -1.061875374064112e+00 4.38538e-11 4.73402e-09 3 -2.652671489782357e+00 -2.652671489855774e+00 7.34173e-11 4.49930e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -5.159785677428961e-01 -5.159785678059273e-01 6.30312e-11 2.90223e-10 2 2.104792788458027e-01 2.104792788558673e-01 1.00646e-11 4.26820e-10 3 -2.380940545633612e-01 -2.380940546518492e-01 8.84880e-11 1.48387e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.852059417401769e+00 -1.852059416924115e+00 4.77653e-10 8.77912e-10 2 -9.892380107659887e-01 -9.892380105807579e-01 1.85231e-10 1.20538e-09 3 1.207301741235514e+00 1.207301741390907e+00 1.55393e-10 6.92555e-09 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.811818238039245e-01 -4.811818239226717e-01 1.18747e-10 4.74497e-09 2 -1.253933947248029e+00 -1.253933947412601e+00 1.64572e-10 5.98432e-10 3 -1.872646419749701e+00 -1.872646419726318e+00 2.33822e-11 7.65403e-09 * ----------------------------------------------------------------------------------------------------- 26 Ni 1 -3.657942087322053e-02 -3.657942074444252e-02 1.28778e-10 2.10425e-10 2 6.865162872986995e-01 6.865162873636504e-01 6.49509e-11 2.50966e-09 3 -1.697148588614660e+00 -1.697148588576333e+00 3.83265e-11 8.35600e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.650876524551772e+00 1.650876524839403e+00 2.87630e-10 1.32617e-09 2 -1.735751982947989e-01 -1.735751981939979e-01 1.00801e-10 5.17760e-09 3 7.580466944212149e-01 7.580466943611904e-01 6.00244e-11 4.66986e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 3.179558850706417e-02 3.179558854871067e-02 4.16465e-11 1.99047e-10 2 3.804788972694609e-01 3.804788972934399e-01 2.39790e-11 8.56432e-10 3 3.701196055792543e-01 3.701196055887113e-01 9.45694e-12 2.34363e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.534722367255139e+00 -2.534722367540319e+00 2.85180e-10 1.33815e-09 2 -2.374605779686309e+00 -2.374605779836000e+00 1.49691e-10 2.30232e-09 3 -4.310199068909129e+00 -4.310199068951034e+00 4.19051e-11 8.50267e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.561939519757084e+00 1.561939519645972e+00 1.11112e-10 2.62123e-09 2 1.320284224443361e+00 1.320284224212909e+00 2.30452e-10 6.34660e-09 3 -1.375678289527010e+00 -1.375678289413075e+00 1.13935e-10 1.39921e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.603732279600046e+00 1.603732279668054e+00 6.80087e-11 2.21696e-09 2 -1.430993070121195e-01 -1.430993070708399e-01 5.87204e-11 7.34503e-10 3 2.119545709888942e+00 2.119545709772669e+00 1.16273e-10 4.41326e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.371742154313796e+00 -1.371742154163930e+00 1.49866e-10 5.79132e-10 2 1.458160698772861e+00 1.458160698765011e+00 7.85039e-12 1.12378e-09 3 2.299896578796040e+00 2.299896578784606e+00 1.14344e-11 1.02641e-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 = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 1.25462e-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. MIXED STRUCTURE -- Species = Al Ni | a0 = 3.48792839176 | (Configuration in file "config-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 7.382478025238945e-02 7.382478040835483e-02 1.55965e-10 1.17523e-09 2 -7.439199701350290e-01 -7.439199705762699e-01 4.41241e-10 3.99259e-09 3 -3.280622425845690e-01 -3.280622426489743e-01 6.44053e-11 8.29721e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 5.625365544966357e+00 5.625365544964454e+00 1.90248e-12 7.68056e-10 2 -7.446423394081925e-01 -7.446423398230118e-01 4.14819e-10 1.25386e-08 * 3 -1.578005812146727e+00 -1.578005812217417e+00 7.06901e-11 4.72335e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -3.047939241727449e+00 -3.047939241548542e+00 1.78907e-10 1.88329e-09 2 -1.914341108157753e-01 -1.914341112449919e-01 4.29217e-10 4.15507e-09 3 -2.095924774518262e-01 -2.095924773679689e-01 8.38573e-11 7.72283e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 -3.281915499080106e+00 -3.281915499212368e+00 1.32262e-10 5.44533e-10 2 1.917093832158757e-01 1.917093832695252e-01 5.36494e-11 3.53639e-09 3 2.466216524735751e+00 2.466216524666779e+00 6.89724e-11 9.37620e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 -1.102630351593158e+00 -1.102630351478690e+00 1.14468e-10 8.88604e-09 * 2 3.417618244099456e-01 3.417618246065678e-01 1.96622e-10 6.64830e-10 3 -4.844357943262049e-01 -4.844357942836544e-01 4.25505e-11 4.17784e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.136070852508514e+00 1.136070852659114e+00 1.50600e-10 8.44398e-10 2 1.945211672336465e+00 1.945211672444429e+00 1.07965e-10 2.36786e-09 3 -1.166717522417334e+00 -1.166717522436192e+00 1.88578e-11 1.67562e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.162667405841916e+00 1.162667405868295e+00 2.63787e-11 1.77940e-10 2 -2.545891848309122e+00 -2.545891848063708e+00 2.45414e-10 5.27101e-10 3 1.349891965221800e+00 1.349891965067531e+00 1.54270e-10 1.46037e-08 * ----------------------------------------------------------------------------------------------------- 8 Ni 1 -7.174719171115374e+00 -7.174719170987417e+00 1.27957e-10 2.09781e-10 2 1.968374541460300e+00 1.968374541466744e+00 6.44396e-12 1.57118e-10 3 -5.803862634234337e+00 -5.803862634248615e+00 1.42784e-11 3.03348e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.515652171170676e+00 -1.515652171153298e+00 1.73783e-11 3.55977e-09 2 1.142270200036708e+00 1.142270199786524e+00 2.50184e-10 6.65097e-10 3 -1.255503771728667e+00 -1.255503771776831e+00 4.81639e-11 8.47720e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.304460193929754e+00 -1.304460194084704e+00 1.54950e-10 9.17618e-10 2 6.221820856898709e-01 6.221820857151548e-01 2.52839e-11 1.36501e-09 3 -2.874988133467375e+00 -2.874988133540767e+00 7.33915e-11 1.80833e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 4.285049556964582e+00 4.285049556986372e+00 2.17897e-11 8.08046e-10 2 -1.442305597592228e+00 -1.442305597775309e+00 1.83081e-10 3.20428e-09 3 -2.983157681392727e+00 -2.983157681460578e+00 6.78506e-11 7.11499e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.750614241867473e+00 -1.750614241850121e+00 1.73515e-11 5.35742e-10 2 1.540609969973747e+00 1.540609970232682e+00 2.58935e-10 4.53967e-10 3 4.606310675605315e-01 4.606310675396046e-01 2.09268e-11 5.45551e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.146294826425095e+00 -1.146294826389065e+00 3.60301e-11 5.31893e-10 2 -2.285891986667986e+00 -2.285891986859366e+00 1.91380e-10 1.89553e-09 3 -1.650827050423197e+00 -1.650827050526017e+00 1.02820e-10 9.30831e-09 * ----------------------------------------------------------------------------------------------------- 14 Al 1 -7.961322474223209e-02 -7.961322479162333e-02 4.93912e-11 8.63746e-11 2 -5.407459586063914e-01 -5.407459585021154e-01 1.04276e-10 3.11149e-10 3 7.671643031005664e-01 7.671643027915981e-01 3.08968e-10 5.47040e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.008818164706585e+00 1.008818164848238e+00 1.41654e-10 6.22838e-09 2 1.898038619019882e+00 1.898038618604852e+00 4.15030e-10 1.77283e-09 3 -1.011049766560544e+00 -1.011049766712278e+00 1.51734e-10 6.72635e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 2.129921216133166e+00 2.129921215866300e+00 2.66866e-10 1.12153e-09 2 1.358116569240127e+00 1.358116569206109e+00 3.40188e-11 1.17973e-09 3 4.302581687631295e+00 4.302581687577920e+00 5.33751e-11 2.59406e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 -9.131412714719855e-02 -9.131412697824644e-02 1.68952e-10 3.76954e-09 2 -2.244336248406434e+00 -2.244336248624090e+00 2.17657e-10 1.15465e-10 3 -3.635629669848776e+00 -3.635629669718830e+00 1.29946e-10 4.33114e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.919441155035521e+00 1.919441154763563e+00 2.71959e-10 1.84003e-10 2 -2.858485258068113e+00 -2.858485258011660e+00 5.64522e-11 1.03476e-08 * 3 1.793048839094857e+00 1.793048839280100e+00 1.85243e-10 2.47656e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.650362636606183e+00 2.650362636286580e+00 3.19603e-10 4.87610e-10 2 -1.140059905072002e+00 -1.140059905295531e+00 2.23529e-10 3.79841e-09 3 1.732094822648127e+00 1.732094822871269e+00 2.23142e-10 1.46328e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.048940978592311e+00 -1.048940978358052e+00 2.34259e-10 2.25501e-09 2 4.236133680639037e+00 4.236133680785581e+00 1.46543e-10 6.38591e-09 3 1.345245970324711e+00 1.345245970385765e+00 6.10541e-11 6.79996e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.683265125799310e+00 1.683265125771799e+00 2.75107e-11 4.13548e-09 2 -8.235211198019612e-01 -8.235211199144750e-01 1.12514e-10 4.09218e-10 3 2.641437849319996e+00 2.641437849785892e+00 4.65896e-10 1.22801e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 5.864911227185071e+00 5.864911226751471e+00 4.33600e-10 2.04182e-09 2 -7.614341543394544e-01 -7.614341542770606e-01 6.23938e-11 1.45233e-09 3 6.238233338738820e+00 6.238233338445044e+00 2.93777e-10 2.65444e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -2.655135586503750e-01 -2.655135587052663e-01 5.48913e-11 6.19233e-10 2 -1.483727174716284e-01 -1.483727176810796e-01 2.09451e-10 6.47110e-10 3 -1.005884098215005e+00 -1.005884098027724e+00 1.87282e-10 2.87966e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.590204865907734e+00 -2.590204865978460e+00 7.07252e-11 7.91188e-10 2 -9.299939201083597e-01 -9.299939200832547e-01 2.51050e-11 9.92742e-10 3 8.932285215328747e-02 8.932285231574723e-02 1.62460e-10 6.19978e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -5.795482998207079e+00 -5.795482998333974e+00 1.26895e-10 4.12314e-10 2 -1.450650523548938e+00 -1.450650523780232e+00 2.31294e-10 8.12722e-10 3 1.806671134887229e+00 1.806671134915487e+00 2.82574e-11 6.02185e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.793005553927122e+00 2.793005553951404e+00 2.42824e-11 1.68235e-09 2 2.658704246577831e+00 2.658704246437581e+00 1.40250e-10 5.64307e-09 3 -1.157286989163496e+00 -1.157286989878015e+00 7.14519e-10 1.21359e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.863585496150538e+00 1.863585496187237e+00 3.66991e-11 1.58198e-09 2 -2.838845910539279e+00 -2.838845910475618e+00 6.36615e-11 1.24027e-09 3 2.584950728130387e+00 2.584950728003306e+00 1.27081e-10 8.20964e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.106441716173135e+00 -2.106441716235406e+00 6.22715e-11 8.27994e-10 2 1.826899645644648e+00 1.826899645569127e+00 7.55205e-11 7.32186e-10 3 8.053881147234260e-01 8.053881147990160e-01 7.55900e-11 6.37209e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 8.133211414279448e-01 8.133211417230194e-01 2.95075e-10 4.43947e-09 2 2.903120797761020e+00 2.903120797556071e+00 2.04949e-10 9.38367e-10 3 -1.049067725233450e+00 -1.049067724782919e+00 4.50531e-10 6.21570e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.308933302778753e+00 -1.308933302871562e+00 9.28084e-11 8.01055e-10 2 -1.098295941680056e+00 -1.098295941455201e+00 2.24855e-10 2.91055e-10 3 7.770518603855248e-03 7.770518275924668e-03 3.27931e-10 1.17437e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 5.306634757739492e-01 5.306634754955478e-01 2.78401e-10 4.06643e-10 2 1.422640413721303e+00 1.422640413398222e+00 3.23081e-10 2.40930e-10 3 -8.741142157799013e-01 -8.741142159700148e-01 1.90113e-10 5.71823e-11 ----------------------------------------------------------------------------------------------------- 32 Ni 1 7.039713582875184e-02 7.039713584356119e-02 1.48093e-11 3.48747e-10 2 -1.266946139155809e+00 -1.266946139286760e+00 1.30951e-10 1.29813e-09 3 -1.322464131900501e+00 -1.322464131960052e+00 5.95508e-11 1.63497e-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 = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 4.22019e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.22019e-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 4.22019e-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.