!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_NiAl__MO_101214310689_004 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 3.044837400720383e-01 4.54693e-11 2.87331e-10 2 -3.307993242516586e-02 -3.307993240005111e-02 2.51148e-11 1.37335e-10 3 1.215434983570979e-01 1.215434984243274e-01 6.72296e-11 1.01547e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 4.736374089316269e-01 4.736374088966517e-01 3.49752e-11 2.83311e-10 2 9.278066328375657e-01 9.278066324185967e-01 4.18969e-10 9.79482e-10 3 1.059530816086512e+00 1.059530816073328e+00 1.31835e-11 4.31952e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 5.558785986937447e-01 5.558785988988738e-01 2.05129e-10 1.16573e-09 2 8.334618353459394e-01 8.334618353165845e-01 2.93550e-11 3.41083e-09 3 3.026269400178795e-01 3.026269399756450e-01 4.22345e-11 2.33791e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 9.912531948305137e-01 9.912531946965577e-01 1.33956e-10 5.12596e-10 2 6.302196628313848e-01 6.302196629166661e-01 8.52813e-11 2.34704e-09 3 8.662410385016883e-01 8.662410384803785e-01 2.13098e-11 2.12648e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 -1.065098145609292e-01 -1.065098147436234e-01 1.82694e-10 1.96378e-09 2 4.852332551541578e-01 4.852332552579503e-01 1.03792e-10 1.10985e-09 3 4.281664629370390e-01 4.281664629950260e-01 5.79869e-11 5.45699e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -7.140779426234576e-01 -7.140779426916433e-01 6.81857e-11 6.34708e-10 2 6.450791906037517e-01 6.450791905665545e-01 3.71972e-11 5.92763e-10 3 7.287621092135699e-01 7.287621092164891e-01 2.91922e-12 1.79607e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.358644561074864e-01 2.358644561490232e-01 4.15368e-11 7.76795e-10 2 -5.285569762292087e-01 -5.285569763503463e-01 1.21138e-10 1.56097e-09 3 -8.952351143944820e-01 -8.952351145100992e-01 1.15617e-10 1.12008e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.550962794015580e+00 -1.550962793905411e+00 1.10169e-10 1.37281e-09 2 -1.143173910057526e-01 -1.143173911335783e-01 1.27826e-10 8.22762e-10 3 7.256186474370686e-01 7.256186474458997e-01 8.83105e-12 4.65573e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 5.455563192449219e-01 5.455563191472745e-01 9.76473e-11 4.84745e-10 2 -7.150690918484591e-01 -7.150690918953428e-01 4.68837e-11 8.16675e-10 3 1.378663217039310e-01 1.378663216727807e-01 3.11503e-11 2.82906e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -6.639096150074044e-01 -6.639096151926105e-01 1.85206e-10 2.23468e-09 2 -3.592977233992010e-01 -3.592977234501483e-01 5.09473e-11 6.74400e-09 * 3 2.998309139954744e-01 2.998309140017497e-01 6.27526e-12 9.38127e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 4.961085101993666e-01 4.961085101637419e-01 3.56247e-11 4.19341e-10 2 -9.471771173179359e-01 -9.471771171073049e-01 2.10631e-10 8.78786e-10 3 2.348215560689875e-01 2.348215561744199e-01 1.05432e-10 7.16711e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 8.615624539457788e-01 8.615624537282680e-01 2.17511e-10 1.22538e-09 2 -2.391453245566815e-02 -2.391453245961550e-02 3.94735e-12 3.71947e-10 3 6.574357041807212e-01 6.574357041955379e-01 1.48167e-11 9.04930e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -8.520684261918973e-01 -8.520684261203324e-01 7.15649e-11 1.21151e-09 2 -1.495288707923426e+00 -1.495288707811103e+00 1.12323e-10 2.19731e-09 3 -8.804896008568088e-01 -8.804896006499879e-01 2.06821e-10 1.51046e-08 * ----------------------------------------------------------------------------------------------------- 14 Al 1 -2.509966489093193e-01 -2.509966485649273e-01 3.44392e-10 1.06498e-09 2 2.276754103348120e-01 2.276754105049884e-01 1.70176e-10 8.34229e-10 3 1.951328059193055e-01 1.951328058173495e-01 1.01956e-10 7.45757e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 8.417379401911570e-01 8.417379400511675e-01 1.39989e-10 3.56169e-10 2 -1.038419485156007e+00 -1.038419484907679e+00 2.48328e-10 9.78120e-10 3 7.464059715628624e-01 7.464059715997799e-01 3.69176e-11 7.64378e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 2.351641964285378e-01 2.351641965516092e-01 1.23071e-10 7.84853e-10 2 5.095364319327718e-01 5.095364319682791e-01 3.55074e-11 6.05495e-10 3 9.303197660853108e-01 9.303197660811403e-01 4.17044e-12 9.64351e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.452296579302840e-01 2.452296579311808e-01 8.96783e-13 1.67219e-09 2 4.950330521705072e-01 4.950330521408965e-01 2.96108e-11 5.04215e-10 3 -6.270907644594250e-01 -6.270907641971212e-01 2.62304e-10 8.96077e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 5.617230017630419e-01 5.617230016797362e-01 8.33057e-11 1.83615e-09 2 1.114032126441013e+00 1.114032126321552e+00 1.19462e-10 1.87995e-09 3 -5.755219287575685e-01 -5.755219287157224e-01 4.18461e-11 1.23101e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 6.392088916000379e-01 6.392088916386246e-01 3.85867e-11 4.76617e-10 2 2.983771921223177e-01 2.983771921212560e-01 1.06171e-12 2.40324e-10 3 -2.983032245698067e-01 -2.983032247750442e-01 2.05237e-10 5.83680e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 7.508156736425777e-01 7.508156737636553e-01 1.21078e-10 3.02348e-10 2 9.259416011152595e-01 9.259416006740266e-01 4.41233e-10 1.69828e-09 3 -7.017745412973272e-01 -7.017745410500271e-01 2.47300e-10 1.29261e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.418827605511112e+00 -1.418827605373720e+00 1.37392e-10 4.29667e-10 2 6.437982321313529e-01 6.437982321930890e-01 6.17361e-11 5.68426e-10 3 2.926289393189530e-01 2.926289390776035e-01 2.41350e-10 4.67704e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 -5.977880980185910e-01 -5.977880981415646e-01 1.22974e-10 6.44356e-10 2 1.620471673534045e+00 1.620471673421698e+00 1.12347e-10 6.32241e-11 3 4.498083532725106e-01 4.498083531595740e-01 1.12937e-10 7.25565e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -5.895171212669923e-01 -5.895171214128497e-01 1.45857e-10 1.29478e-09 2 4.527057163036953e-01 4.527057162251045e-01 7.85907e-11 1.83973e-10 3 -2.964787888853477e-01 -2.964787889644064e-01 7.90586e-11 7.69048e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.085992704014187e-03 7.085992781440161e-03 7.74260e-11 1.37937e-09 2 5.042789136073069e-01 5.042789136406849e-01 3.33780e-11 3.31763e-09 3 -1.242555379832007e+00 -1.242555380022125e+00 1.90117e-10 9.31871e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.057021260703570e-01 -2.057021259628261e-01 1.07531e-10 2.53450e-09 2 -1.419891629383216e+00 -1.419891629451899e+00 6.86828e-11 2.26279e-09 3 -5.515867013280489e-01 -5.515867013501012e-01 2.20524e-11 4.73870e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.557404998755916e-01 -1.557404999550393e-01 7.94477e-11 1.42125e-09 2 6.848164788594241e-01 6.848164792343774e-01 3.74953e-10 1.73590e-10 3 -1.117440952930610e+00 -1.117440952709396e+00 2.21214e-10 6.49936e-09 * ----------------------------------------------------------------------------------------------------- 27 Al 1 1.117804616409010e+00 1.117804616406415e+00 2.59570e-12 2.57493e-09 2 -2.099907485547655e+00 -2.099907485418529e+00 1.29126e-10 7.64537e-10 3 1.141921242103281e-01 1.141921244920106e-01 2.81682e-10 1.16098e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -2.406229517293959e-01 -2.406229515817949e-01 1.47601e-10 9.65187e-11 2 4.514511779329451e-01 4.514511779130793e-01 1.98659e-11 6.54550e-10 3 -2.757809685209371e-01 -2.757809685625527e-01 4.16156e-11 7.23732e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -5.098614484195573e-01 -5.098614484330104e-01 1.34531e-11 4.18494e-10 2 -1.368900182585174e+00 -1.368900182750642e+00 1.65468e-10 1.50652e-09 3 2.039823359542833e-01 2.039823360378945e-01 8.36112e-11 5.15459e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.730046059184912e-01 -7.730046060892102e-01 1.70719e-10 1.03955e-09 2 1.013142311038533e-01 1.013142310982121e-01 5.64121e-12 7.42795e-09 * 3 -3.318963743437227e-01 -3.318963743472484e-01 3.52568e-12 1.24155e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -4.219091571780514e-01 -4.219091571328620e-01 4.51895e-11 3.09107e-10 2 -1.001651993066644e+00 -1.001651993163475e+00 9.68317e-11 8.19215e-10 3 -1.760018988587999e-01 -1.760018987520601e-01 1.06740e-10 1.09905e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.883842026480576e-01 1.883842026940051e-01 4.59476e-11 8.54496e-10 2 -4.057605660185916e-01 -4.057605659776855e-01 4.09062e-11 1.26173e-09 3 -5.247580657886308e-01 -5.247580657073181e-01 8.13127e-11 2.91454e-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 = --------------------------------- = 1.09266e-08 max{(|F_model|+|F_numer|)/2, 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 -1.270897480310612e+00 6.33391e-11 5.08496e-10 2 -9.023985943704689e-01 -9.023985939558328e-01 4.14636e-10 1.32446e-08 * 3 2.765547725575534e-02 2.765547714282482e-02 1.12931e-10 3.00006e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 1.792385552969121e+00 1.792385553118106e+00 1.48985e-10 1.93594e-09 2 2.832096976800356e+00 2.832096976513216e+00 2.87140e-10 1.44614e-09 3 -1.282651028985023e+00 -1.282651029129829e+00 1.44806e-10 3.06362e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 9.575113941387360e-02 9.575113955852582e-02 1.44652e-10 1.04537e-09 2 -1.377930681074122e+00 -1.377930681045728e+00 2.83940e-11 1.91702e-09 3 1.291822309321703e+00 1.291822309485213e+00 1.63509e-10 4.17075e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.596112714130554e+00 -1.596112714205637e+00 7.50831e-11 9.35848e-10 2 -1.374522999751275e+00 -1.374522999927539e+00 1.76265e-10 3.43898e-09 3 1.159355377149765e+00 1.159355377111615e+00 3.81501e-11 9.11504e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.251201664620746e+00 -1.251201664558191e+00 6.25546e-11 1.15292e-09 2 -7.946475765715112e-01 -7.946475765117349e-01 5.97763e-11 4.36841e-10 3 -1.157825105870515e+00 -1.157825105851452e+00 1.90628e-11 1.38618e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.601736933284253e+00 1.601736933609259e+00 3.25006e-10 5.84155e-10 2 1.093882264495136e+00 1.093882264504252e+00 9.11582e-12 8.53079e-10 3 -4.614331527928570e-01 -4.614331526140424e-01 1.78815e-10 1.88989e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 8.214909203083517e-02 8.214909197999418e-02 5.08410e-11 3.81195e-10 2 1.872325323842234e-01 1.872325318285896e-01 5.55634e-10 1.45237e-09 3 1.663677361883866e+00 1.663677361806797e+00 7.70681e-11 1.72936e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -5.597311809489753e-01 -5.597311808940925e-01 5.48829e-11 1.19552e-09 2 1.132219590993979e+00 1.132219591115870e+00 1.21891e-10 5.28355e-10 3 2.835608578750654e+00 2.835608579077360e+00 3.26706e-10 1.29941e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 6.515083900987221e-01 6.515083899672169e-01 1.31505e-10 3.76830e-09 2 1.303105206008979e+00 1.303105205816107e+00 1.92872e-10 1.91555e-09 3 -1.331100969161017e-01 -1.331100972715857e-01 3.55484e-10 2.97797e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -6.075953540177068e-01 -6.075953542998265e-01 2.82120e-10 6.83694e-10 2 -1.631138877694852e-01 -1.631138878146047e-01 4.51196e-11 1.70333e-08 * 3 1.241248590653317e+00 1.241248590716570e+00 6.32536e-11 2.65383e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.434606018981264e+00 1.434606019137652e+00 1.56389e-10 9.08573e-10 2 2.143856739325144e+00 2.143856738712889e+00 6.12256e-10 7.32660e-09 * 3 -1.356016974034929e+00 -1.356016973871154e+00 1.63776e-10 1.83415e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.505146110903268e+00 1.505146111035799e+00 1.32530e-10 5.44305e-09 2 -1.600129350625041e+00 -1.600129350602451e+00 2.25899e-11 3.69961e-10 3 7.421904974321419e-01 7.421904973405486e-01 9.15933e-11 2.84867e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -5.493927969174880e-01 -5.493927966220400e-01 2.95448e-10 5.14817e-10 2 -5.853083322451644e-01 -5.853083322535999e-01 8.43547e-12 9.02646e-10 3 6.301475264818241e-01 6.301475264264638e-01 5.53604e-11 1.49034e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -6.210942351292862e-01 -6.210942350056824e-01 1.23604e-10 1.23864e-09 2 9.805787793413873e-01 9.805787794607874e-01 1.19400e-10 4.49533e-10 3 -6.184895731382917e-01 -6.184895731702083e-01 3.19166e-11 9.73588e-09 * ----------------------------------------------------------------------------------------------------- 15 Ni 1 -7.048398302309908e-01 -7.048398298304657e-01 4.00525e-10 7.04793e-10 2 -1.853224282365039e+00 -1.853224282488574e+00 1.23535e-10 6.18862e-09 * 3 1.547890348900528e+00 1.547890348754955e+00 1.45573e-10 7.73730e-11 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -7.191611774703968e-01 -7.191611779361352e-01 4.65738e-10 1.33207e-09 2 -8.867558212403285e-01 -8.867558209282237e-01 3.12105e-10 1.49970e-09 3 -3.693222845012339e-01 -3.693222845419720e-01 4.07381e-11 6.33445e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -9.091624906097696e-01 -9.091624912351463e-01 6.25377e-10 1.90400e-09 2 -1.430516932541466e+00 -1.430516932535117e+00 6.34937e-12 1.91534e-09 3 -6.882141697632103e-01 -6.882141699803729e-01 2.17163e-10 9.88698e-09 * ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.873771419568333e+00 1.873771419624053e+00 5.57197e-11 5.47642e-10 2 1.943607627824062e+00 1.943607627545677e+00 2.78385e-10 1.08914e-10 3 1.697890895741633e+00 1.697890895499802e+00 2.41831e-10 1.35715e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -6.733356083886142e-01 -6.733356086396969e-01 2.51083e-10 2.27668e-10 2 9.560662488016237e-01 9.560662487237083e-01 7.79155e-11 2.94658e-09 3 3.667306735659235e-01 3.667306734090527e-01 1.56871e-10 6.84637e-09 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 5.548983700898115e-01 5.548983700858090e-01 4.00247e-12 8.96599e-10 2 2.607239461947252e-01 2.607239456404951e-01 5.54230e-10 4.15917e-10 3 -2.973196467858163e-01 -2.973196469190200e-01 1.33204e-10 2.08441e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.817767674494110e+00 1.817767674453891e+00 4.02187e-11 1.04849e-09 2 7.558677686931362e-02 7.558677683616233e-02 3.31513e-11 4.22139e-09 3 -1.448308023123878e+00 -1.448308023019751e+00 1.04127e-10 1.88930e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -3.276330020336062e-03 -3.276330104051700e-03 8.37156e-11 7.84025e-10 2 -1.061875374107966e+00 -1.061875373996609e+00 1.11358e-10 4.80501e-09 3 -2.652671489782357e+00 -2.652671489384025e+00 3.98332e-10 1.20325e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -5.159785677428962e-01 -5.159785677365664e-01 6.32983e-12 5.31584e-10 2 2.104792788458027e-01 2.104792788129983e-01 3.28044e-11 4.19917e-10 3 -2.380940545633612e-01 -2.380940549033015e-01 3.39940e-10 1.82269e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.852059417401769e+00 -1.852059417547955e+00 1.46187e-10 5.93868e-09 2 -9.892380107659888e-01 -9.892380108094974e-01 4.35085e-11 5.18231e-09 3 1.207301741235514e+00 1.207301741488893e+00 2.53380e-10 6.99256e-09 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.811818238039244e-01 -4.811818237651111e-01 3.88133e-11 3.08069e-11 2 -1.253933947248029e+00 -1.253933946737465e+00 5.10564e-10 2.37750e-09 3 -1.872646419749701e+00 -1.872646419908809e+00 1.59109e-10 4.84778e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -3.657942087322061e-02 -3.657942090798107e-02 3.47605e-11 2.93411e-09 2 6.865162872986997e-01 6.865162871717664e-01 1.26933e-10 1.73256e-09 3 -1.697148588614660e+00 -1.697148588414403e+00 2.00256e-10 1.21030e-08 * ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.650876524551772e+00 1.650876524845078e+00 2.93305e-10 1.07164e-09 2 -1.735751982947991e-01 -1.735751972690889e-01 1.02571e-09 7.62852e-10 3 7.580466944212150e-01 7.580466944896238e-01 6.84088e-11 8.09597e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 3.179558850706422e-02 3.179558850760651e-02 5.42281e-13 6.20613e-10 2 3.804788972694609e-01 3.804788972440879e-01 2.53730e-11 1.02057e-09 3 3.701196055792542e-01 3.701196053405907e-01 2.38664e-10 8.51823e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.534722367255139e+00 -2.534722367341556e+00 8.64171e-11 6.05743e-10 2 -2.374605779686309e+00 -2.374605779086492e+00 5.99818e-10 7.97479e-10 3 -4.310199068909128e+00 -4.310199069032138e+00 1.23010e-10 1.37002e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.561939519757085e+00 1.561939519559232e+00 1.97852e-10 6.64561e-10 2 1.320284224443361e+00 1.320284224593288e+00 1.49926e-10 6.72132e-09 * 3 -1.375678289527010e+00 -1.375678289392314e+00 1.34696e-10 1.75631e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.603732279600045e+00 1.603732280091946e+00 4.91901e-10 4.97008e-09 2 -1.430993070121196e-01 -1.430993069995843e-01 1.25354e-11 3.20164e-09 3 2.119545709888942e+00 2.119545709851052e+00 3.78901e-11 3.71379e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.371742154313796e+00 -1.371742154372765e+00 5.89695e-11 4.84986e-10 2 1.458160698772862e+00 1.458160699082393e+00 3.09531e-10 1.07948e-09 3 2.299896578796040e+00 2.299896578730572e+00 6.54676e-11 9.57341e-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 = 22, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.55516e-08 max{(|F_model|+|F_numer|)/2, 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 -8.333876414084612e-02 8.209918736272749e-02 1.65438e-01 1.60389e-08 2 -8.659007621356041e-01 -7.384049562586463e-01 1.27496e-01 2.00431e-09 3 -3.003457756409545e-01 -3.572638549014834e-01 5.69181e-02 1.05439e-08 ----------------------------------------------------------------------------------------------------- 2 Ni 1 5.709682638147571e+00 5.657292535418090e+00 5.23901e-02 1.01632e-08 2 -5.315839405436434e-01 -7.391343366596426e-01 2.07550e-01 2.73801e-09 3 -1.496206855627465e+00 -1.629718507347265e+00 1.33512e-01 4.75728e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -2.313131380729214e+00 -2.558334748794089e+00 2.45203e-01 9.80437e-10 2 -6.669366766591103e-02 -1.149988553097989e-01 4.83052e-02 3.13006e-09 3 -2.514030178454834e-01 -3.835237781579433e-01 1.32121e-01 1.14195e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 -3.331913637133090e+00 -3.292355947305230e+00 3.95577e-02 9.96970e-09 2 2.180218503575626e-01 2.016747763363810e-01 1.63471e-02 3.14665e-09 3 2.380111283702121e+00 2.435166752153219e+00 5.50555e-02 2.63646e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 -1.518710039161970e+00 -1.615837230729866e+00 9.71272e-02 5.50914e-09 2 2.349535438414662e-01 3.455641832656513e-01 1.10611e-01 3.66673e-09 3 -3.061904788583449e-01 -8.045148993282571e-02 2.25739e-01 1.74208e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 8.444580663325769e-01 8.388829735171890e-01 5.57509e-03 2.04507e-09 2 1.994263695903701e+00 2.031648072081320e+00 3.73844e-02 6.72256e-10 3 -7.365613951323478e-01 -5.953531124616460e-01 1.41208e-01 7.67378e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 7.713075019229765e-01 7.300137999254057e-01 4.12937e-02 5.17302e-10 2 -1.534920111253804e+00 -1.545123081120833e+00 1.02030e-02 1.07715e-08 3 1.883865306010123e+00 1.717680942317792e+00 1.66184e-01 1.07173e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -7.099860753917509e+00 -6.842494636117030e+00 2.57366e-01 9.22017e-09 2 9.321116154838612e-01 8.289651910110801e-01 1.03146e-01 1.09806e-08 3 -6.112687712997528e+00 -6.433912546968500e+00 3.21225e-01 7.93865e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.450554584213263e+00 -1.498275037316314e+00 4.77205e-02 3.50367e-09 2 1.061005286883757e+00 1.133020564449772e+00 7.20153e-02 2.83352e-09 3 -1.148728209659667e+00 -1.245982038976666e+00 9.72538e-02 7.98670e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.155749003708266e+00 -1.296053342028284e+00 1.40304e-01 1.46872e-09 2 5.652359868809392e-01 6.071941359332943e-01 4.19581e-02 6.47349e-09 3 -2.751992759703675e+00 -2.876671168091242e+00 1.24678e-01 2.55159e-08 ----------------------------------------------------------------------------------------------------- 11 Al 1 3.842081302375866e+00 3.988866594091667e+00 1.46785e-01 2.05096e-08 2 -1.406102744545301e+00 -1.382644605255161e+00 2.34581e-02 1.29882e-08 3 -3.382601942239445e+00 -3.212261030821401e+00 1.70341e-01 1.39422e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.718541364232883e+00 -1.748151549203294e+00 2.96102e-02 1.19652e-10 2 1.564898884400733e+00 1.540472176277365e+00 2.44267e-02 4.21362e-10 3 3.602764457291271e-01 4.674476721813233e-01 1.07171e-01 9.54758e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.246679713636876e+00 -1.216128447694286e+00 3.05513e-02 1.54640e-09 2 -1.997395519800919e+00 -2.061188525625666e+00 6.37930e-02 1.13992e-08 3 -1.739148904049219e+00 -1.668360124102145e+00 7.07888e-02 2.96910e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -1.934539660121634e-01 -8.576558140429071e-02 1.07688e-01 5.33026e-09 2 -5.557025927511586e-01 -5.472098307021064e-01 8.49276e-03 1.30273e-09 3 7.165247561420161e-01 7.371517320328228e-01 2.06270e-02 1.06242e-08 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.256345623615397e+00 1.288317854792735e+00 3.19722e-02 1.47060e-09 2 1.841888328360595e+00 1.989905304930234e+00 1.48017e-01 9.67738e-10 3 -9.724709040985436e-01 -1.244317907272098e+00 2.71847e-01 6.34989e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 2.136406011312147e+00 2.140810249482701e+00 4.40424e-03 6.88777e-09 2 1.454693955938196e+00 1.392724872403326e+00 6.19691e-02 6.93671e-10 3 4.123009039187566e+00 4.227286101148198e+00 1.04277e-01 4.98189e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.429979342744228e-02 1.630517935941135e-01 1.38752e-01 6.50815e-09 2 -2.263620280157478e+00 -2.185164763430387e+00 7.84555e-02 1.14748e-09 3 -3.531717452640339e+00 -3.528452784873340e+00 3.26467e-03 7.50799e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 2.059088067944960e+00 1.902455102194092e+00 1.56633e-01 8.13227e-09 2 -3.162342116200481e+00 -3.401859466954834e+00 2.39517e-01 1.51948e-08 3 1.851114975466359e+00 2.230884799827626e+00 3.79770e-01 1.26953e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.835296301696021e+00 2.883879335379032e+00 4.85830e-02 2.25713e-08 2 -8.781190281138628e-01 -8.457688473755250e-01 3.23502e-02 8.18894e-09 3 1.114090247377471e+00 9.623576190021151e-01 1.51733e-01 1.15657e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.019461805428558e+00 -1.048760681396830e+00 2.92989e-02 4.85966e-09 2 4.342096932495171e+00 4.234754173635030e+00 1.07343e-01 1.44454e-09 3 1.248315022630996e+00 1.232494043228426e+00 1.58210e-02 4.74758e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.180529301313739e+00 1.214900012144240e+00 3.43707e-02 2.41135e-08 2 -6.489767724218879e-01 -6.375709594995826e-01 1.14058e-02 1.55510e-08 3 2.231463592388378e+00 2.584906577415647e+00 3.53443e-01 1.04407e-08 ----------------------------------------------------------------------------------------------------- 22 Al 1 6.292108882615371e+00 6.199586535771193e+00 9.25223e-02 2.44699e-08 2 -1.478228481869541e+00 -1.455822157367321e+00 2.24063e-02 2.90997e-09 3 6.066105590074368e+00 6.058156569125847e+00 7.94902e-03 1.17581e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -2.730072280561117e-01 -2.372100415858051e-01 3.57972e-02 5.66541e-09 2 -2.990308509842898e-02 -1.584602484011105e-01 1.28557e-01 1.62566e-08 3 -8.997456446584866e-01 -8.503670466706362e-01 4.93786e-02 1.31786e-08 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.523844532605402e+00 -2.590358514183567e+00 6.65140e-02 1.69541e-09 2 -5.817170191892724e-01 -5.871409194587172e-01 5.42390e-03 4.77059e-09 3 -1.229114460932754e-01 -2.907540039910262e-01 1.67843e-01 3.94876e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -5.694099402000021e+00 -5.790120659402058e+00 9.60213e-02 1.18653e-08 2 -1.453726965366640e+00 -1.284688091229479e+00 1.69039e-01 2.30359e-09 3 2.037127666902911e+00 2.015823468755249e+00 2.13042e-02 5.62183e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.863210613506847e+00 2.791462061644460e+00 7.17486e-02 4.39650e-09 2 2.503608328515475e+00 2.591552878325874e+00 8.79445e-02 1.89378e-08 3 -1.036412511892810e+00 -1.159408332776451e+00 1.22996e-01 8.35196e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.312528932160363e+00 1.436079590679040e+00 1.23551e-01 3.17321e-10 2 -2.053639035142253e+00 -2.197152781758042e+00 1.43514e-01 2.90362e-09 3 2.496483955459693e+00 2.425867887201542e+00 7.06161e-02 5.79432e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -1.280967821855737e+00 -1.336303943247069e+00 5.53361e-02 1.39751e-08 2 9.643021509700416e-01 1.023508889082847e+00 5.92067e-02 1.75561e-08 3 5.852671070141962e-01 5.304401985655008e-01 5.48269e-02 9.27453e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 6.284212629729379e-01 6.652773045444779e-01 3.68560e-02 2.24503e-09 2 2.891673457550840e+00 2.947818618391117e+00 5.61452e-02 7.31886e-10 3 4.069357814933339e-02 2.518141241109115e-01 2.11121e-01 4.51874e-08 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.301622493362017e+00 -1.321943608871485e+00 2.03211e-02 1.65503e-08 2 -1.128632935648024e+00 -1.138947429124306e+00 1.03145e-02 4.91212e-09 3 -4.459617873589983e-02 -4.235003530453568e-02 2.24614e-03 3.90402e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 4.674251195525619e-01 4.433741191723334e-01 2.40510e-02 4.79318e-09 2 1.389154735472652e+00 1.442656956020206e+00 5.35022e-02 1.24176e-08 3 -9.881596064270468e-01 -9.239711647624941e-01 6.41884e-02 6.44131e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.825292870285083e-02 5.174492151069968e-02 6.99979e-02 1.24923e-09 2 -1.320703695150782e+00 -1.290180937101807e+00 3.05228e-02 8.84943e-10 3 -1.312567769934127e+00 -1.354359558975819e+00 4.17918e-02 6.27478e-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 = 1, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 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. 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.