!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_PascuetFernandez_2015_AlU__MO_596300673917_000 Supported species : Al U 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 = 4.049999237060547 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -9.907023776621029e-01 -9.907023776750286e-01 1.29257e-11 6.39253e-11 2 -8.409387718028974e-01 -8.409387718393772e-01 3.64797e-11 2.53808e-10 3 -1.435365330142184e+00 -1.435365330154901e+00 1.27174e-11 1.34662e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.221143069176302e+00 -1.221143069186870e+00 1.05687e-11 1.19552e-10 2 3.821404235437274e+00 3.821404235463917e+00 2.66431e-11 1.59134e-10 3 -9.558593816407128e-01 -9.558593817030591e-01 6.23462e-11 1.49797e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.498530970717289e-01 1.498530970309764e-01 4.07525e-11 7.99064e-11 2 -1.357901430989085e+00 -1.357901431051050e+00 6.19649e-11 2.38660e-10 3 2.582424621296949e+00 2.582424621267815e+00 2.91340e-11 1.68940e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -4.754679322004439e-01 -4.754679321609244e-01 3.95196e-11 3.46887e-10 2 1.489038913172844e+00 1.489038913195812e+00 2.29676e-11 2.46786e-10 3 1.125285605998019e+00 1.125285605993807e+00 4.21196e-12 2.07316e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.201478749240094e+00 3.201478749260568e+00 2.04734e-11 9.41704e-11 2 -2.212164378503039e+00 -2.212164378484615e+00 1.84239e-11 1.99977e-08 * 3 -5.801033624842051e-01 -5.801033624835662e-01 6.38933e-13 1.40683e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.103523247550024e-01 1.103523247915876e-01 3.65851e-11 5.41109e-11 2 -4.390031731965266e-02 -4.390031732900145e-02 9.34879e-12 1.27397e-10 3 -3.580153520969656e-01 -3.580153521146752e-01 1.77096e-11 1.93070e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.697822577644552e-01 2.697822577860370e-01 2.15818e-11 8.38039e-11 2 -3.230926755845427e+00 -3.230926755793259e+00 5.21676e-11 1.63305e-10 3 -4.748494181417845e+00 -4.748494181403244e+00 1.46008e-11 7.23410e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -3.390650544964187e+00 -3.390650544968078e+00 3.89067e-12 9.31006e-09 * 2 -5.643793507499451e+00 -5.643793507499336e+00 1.14575e-13 5.98361e-09 * 3 1.942058753721934e-01 1.942058752996686e-01 7.25247e-11 6.54350e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 -8.393398595883274e-01 -8.393398595788989e-01 9.42846e-12 5.46710e-11 2 -1.748072264172208e+00 -1.748072264191004e+00 1.87965e-11 5.45415e-11 3 -1.638080985029261e+00 -1.638080985003246e+00 2.60147e-11 1.46430e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -6.592567638722658e-01 -6.592567638571635e-01 1.51024e-11 2.48967e-10 2 2.120544636996617e+00 2.120544637024184e+00 2.75664e-11 6.40266e-11 3 -2.879011678918757e+00 -2.879011678920194e+00 1.43752e-12 4.58815e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -1.578015960964693e+00 -1.578015960969239e+00 4.54636e-12 1.96345e-10 2 -3.241260982723305e+00 -3.241260982692479e+00 3.08256e-11 2.14256e-10 3 6.920637443563294e-01 6.920637443465512e-01 9.77829e-12 1.75300e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.174791175781877e+00 -1.174791175786350e+00 4.47331e-12 8.92351e-11 2 2.008170271085409e+00 2.008170271085923e+00 5.14255e-13 3.48215e-11 3 6.890932008913029e-01 6.890932008923049e-01 1.00198e-12 1.52848e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -2.029874034077080e+00 -2.029874034060470e+00 1.66098e-11 2.28346e-10 2 -1.990299223175704e+00 -1.990299223178865e+00 3.16103e-12 6.50973e-11 3 -7.641146381259921e+00 -7.641146381290636e+00 3.07150e-11 1.64830e-08 * ----------------------------------------------------------------------------------------------------- 14 Al 1 7.973876042228087e-01 7.973876042316655e-01 8.85680e-12 2.88585e-10 2 1.297813118171845e+00 1.297813118172368e+00 5.23359e-13 3.85352e-09 * 3 -4.277082729525571e-01 -4.277082729228430e-01 2.97141e-11 2.79052e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 7.618716388963192e+00 7.618716388932076e+00 3.11164e-11 5.84634e-10 2 3.132846067817554e-02 3.132846067990703e-02 1.73149e-12 2.51768e-10 3 1.843239909177075e+00 1.843239909219711e+00 4.26359e-11 5.43346e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 1.094440434639768e+00 1.094440434635330e+00 4.43845e-12 1.55997e-10 2 5.582948064181990e+00 5.582948064118978e+00 6.30127e-11 2.63253e-10 3 3.230793284196351e+00 3.230793284262552e+00 6.62008e-11 1.22117e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -1.171624320944878e+00 -1.171624320942972e+00 1.90603e-12 5.95460e-10 2 -9.494887440194968e-01 -9.494887440189325e-01 5.64326e-13 4.09150e-10 3 -1.415369245630789e+00 -1.415369245656485e+00 2.56963e-11 8.03697e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.186148859107068e+00 1.186148859071269e+00 3.57989e-11 9.48039e-11 2 1.861723003088879e+00 1.861723003104096e+00 1.52165e-11 1.49776e-10 3 -1.193525730883608e+00 -1.193525730901841e+00 1.82334e-11 2.24100e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.544947516865703e+00 1.544947516863499e+00 2.20401e-12 2.00529e-10 2 -1.358641049582036e+00 -1.358641049623426e+00 4.13896e-11 1.25588e-10 3 1.102123524735734e+00 1.102123524724616e+00 1.11176e-11 1.33700e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -5.867311694976116e-01 -5.867311695090643e-01 1.14527e-11 2.97397e-11 2 1.614906155503895e+00 1.614906155502343e+00 1.55165e-12 8.50280e-11 3 7.887411293839557e-01 7.887411293600401e-01 2.39155e-11 9.56241e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -3.637591733299306e+00 -3.637591733267822e+00 3.14846e-11 3.27550e-09 * 2 -1.486449114824196e+00 -1.486449114818160e+00 6.03584e-12 5.90568e-11 3 2.911119953123979e-03 2.911119969579333e-03 1.64554e-11 8.54458e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.253711477366034e+00 2.253711477396890e+00 3.08553e-11 1.30017e-10 2 4.730583187554611e+00 4.730583187550994e+00 3.61755e-12 7.35998e-11 3 2.556013546290245e+00 2.556013546305429e+00 1.51839e-11 4.82866e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 1.482099319139561e+00 1.482099319141898e+00 2.33680e-12 9.99403e-11 2 -6.192421459916011e-01 -6.192421459798942e-01 1.17069e-11 4.03056e-10 3 1.949996946976342e+00 1.949996946919711e+00 5.66307e-11 6.66595e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -8.133422030164980e-01 -8.133422030120431e-01 4.45488e-12 2.52944e-10 2 1.313948768452375e+00 1.313948768456394e+00 4.01834e-12 1.90632e-10 3 4.664570614663796e-01 4.664570614616865e-01 4.69313e-12 1.52485e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.297445489859248e+00 -2.297445489901861e+00 4.26126e-11 6.05347e-11 2 -2.412920352838165e+00 -2.412920352834021e+00 4.14380e-12 1.81179e-10 3 6.390098198664345e-01 6.390098198686355e-01 2.20102e-12 7.37406e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 7.605920095156730e-01 7.605920094747812e-01 4.08917e-11 3.56575e-10 2 3.108731310461178e+00 3.108731310339567e+00 1.21612e-10 1.32363e-10 3 -2.243417999333674e+00 -2.243417999371964e+00 3.82903e-11 2.63897e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.888369934325033e+00 1.888369934318747e+00 6.28608e-12 1.03912e-08 * 2 -5.740247522305918e+00 -5.740247522273229e+00 3.26885e-11 4.33602e-10 3 1.865679952599050e+00 1.865679952625022e+00 2.59723e-11 1.41473e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -3.442149357402468e+00 -3.442149357414380e+00 1.19122e-11 3.77869e-09 * 2 2.789957844113002e+00 2.789957844062721e+00 5.02802e-11 1.72444e-10 3 6.522578793715906e-01 6.522578793729539e-01 1.36324e-12 8.43534e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.606679422161988e+00 -1.606679422197644e+00 3.56564e-11 7.86011e-11 2 -1.110542271416170e+00 -1.110542271344266e+00 7.19038e-11 6.91233e-10 3 2.739904610795231e+00 2.739904610788232e+00 6.99929e-12 1.36850e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 8.915087796279143e-01 8.915087796033258e-01 2.45886e-11 1.92241e-10 2 1.840314136416285e+00 1.840314136416998e+00 7.13207e-13 9.15705e-10 3 5.521610206447921e-02 5.521610207428423e-02 9.80502e-12 8.97708e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 1.703142158009909e+00 1.703142158108320e+00 9.84106e-11 6.77743e-10 2 -1.464578186731424e+00 -1.464578186678118e+00 5.33054e-11 7.84062e-09 * 3 1.133322799471045e+00 1.133322799474713e+00 3.66795e-12 1.51932e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 9.622745038553306e-01 9.622745037550665e-01 1.00264e-10 4.81298e-10 2 1.839954914425397e+00 1.839954914406038e+00 1.93585e-11 5.19477e-10 3 1.207357167528644e+00 1.207357167554217e+00 2.55729e-11 1.62365e-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 = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 5.65259e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = U | a0 = 4.480948448181152 | (Configuration in file "config-U.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 7.737746191187485e-01 7.737746191238430e-01 5.09459e-12 2.73548e-10 2 3.727679374910808e-01 3.727679374881418e-01 2.93904e-12 3.39583e-09 * 3 7.160420228892025e-01 7.160420228727009e-01 1.65016e-11 1.69261e-10 ----------------------------------------------------------------------------------------------------- 2 U 1 8.389910070075873e-01 8.389910069801969e-01 2.73904e-11 3.15296e-10 2 6.704251221050173e-01 6.704251221571856e-01 5.21684e-11 2.36414e-10 3 -2.195230551449944e+00 -2.195230551439902e+00 1.00413e-11 5.69806e-11 ----------------------------------------------------------------------------------------------------- 3 U 1 4.627182815401161e-01 4.627182815231378e-01 1.69783e-11 5.82185e-10 2 -2.020041776289583e+00 -2.020041776283675e+00 5.90816e-12 1.75729e-10 3 6.666366317362857e-01 6.666366316712858e-01 6.49999e-11 1.19153e-10 ----------------------------------------------------------------------------------------------------- 4 U 1 -2.238770410564227e+00 -2.238770410597505e+00 3.32783e-11 8.34424e-09 * 2 5.275011988776952e-01 5.275011989170441e-01 3.93489e-11 3.93622e-11 3 9.572740013379060e-01 9.572740013570592e-01 1.91532e-11 2.44086e-11 ----------------------------------------------------------------------------------------------------- 5 U 1 -5.195246256381643e-01 -5.195246256276522e-01 1.05120e-11 1.06578e-10 2 -1.878417099012833e-01 -1.878417099071153e-01 5.83197e-12 4.27037e-10 3 -3.607968573639641e-01 -3.607968573582051e-01 5.75895e-12 3.54031e-10 ----------------------------------------------------------------------------------------------------- 6 U 1 1.558874992374254e-01 1.558874992594544e-01 2.20290e-11 1.15860e-09 2 7.939337212192800e-01 7.939337212175660e-01 1.71396e-12 1.44844e-10 3 5.239145832362151e-02 5.239145830691924e-02 1.67023e-11 3.41484e-11 ----------------------------------------------------------------------------------------------------- 7 U 1 6.607335983974245e-01 6.607335984024469e-01 5.02243e-12 1.83884e-10 2 -4.421398475486887e-01 -4.421398475208349e-01 2.78538e-11 1.85920e-10 3 -5.671043598304586e-02 -5.671043593349476e-02 4.95511e-11 1.15238e-09 ----------------------------------------------------------------------------------------------------- 8 U 1 2.079041759221000e-01 2.079041758620729e-01 6.00271e-11 1.29768e-10 2 8.258734267723852e-01 8.258734267953006e-01 2.29154e-11 1.55319e-10 3 -5.854234955295091e-01 -5.854234955357962e-01 6.28708e-12 2.52274e-10 ----------------------------------------------------------------------------------------------------- 9 U 1 -1.214570981383097e+00 -1.214570981396836e+00 1.37386e-11 8.42644e-11 2 -2.953800088209398e+00 -2.953800088167778e+00 4.16200e-11 2.35935e-10 3 -3.116526762839611e+00 -3.116526762851860e+00 1.22489e-11 2.71916e-10 ----------------------------------------------------------------------------------------------------- 10 U 1 1.590509084668822e+00 1.590509084681171e+00 1.23486e-11 2.37493e-09 * 2 3.351163188841262e-01 3.351163188483193e-01 3.58069e-11 1.39104e-10 3 -3.550245355167265e-01 -3.550245354903952e-01 2.63313e-11 1.23767e-09 ----------------------------------------------------------------------------------------------------- 11 U 1 1.602539880819272e+00 1.602539880743339e+00 7.59328e-11 1.82935e-10 2 3.501075403664365e-01 3.501075403368310e-01 2.96055e-11 2.44987e-10 3 -7.663494853941663e-01 -7.663494853990457e-01 4.87943e-12 1.45194e-10 ----------------------------------------------------------------------------------------------------- 12 U 1 -1.297642862722837e+00 -1.297642862781094e+00 5.82565e-11 7.88971e-11 2 3.186829899623187e+00 3.186829899556595e+00 6.65916e-11 1.55608e-10 3 3.076792161497620e+00 3.076792161529274e+00 3.16538e-11 3.13678e-10 ----------------------------------------------------------------------------------------------------- 13 U 1 4.106986706141080e-01 4.106986706704773e-01 5.63694e-11 4.51638e-10 2 -1.586258855195664e-02 -1.586258851494630e-02 3.70103e-11 9.94490e-11 3 4.799960866433168e-01 4.799960866482705e-01 4.95370e-12 1.79467e-10 ----------------------------------------------------------------------------------------------------- 14 U 1 -1.010541991862153e+00 -1.010541991852506e+00 9.64673e-12 2.46962e-10 2 -8.403585170329965e-01 -8.403585170091676e-01 2.38288e-11 2.79014e-10 3 6.361252374865420e-01 6.361252374533982e-01 3.31438e-11 1.47721e-10 ----------------------------------------------------------------------------------------------------- 15 U 1 -4.660315264500849e-01 -4.660315264102760e-01 3.98090e-11 9.55277e-10 2 -3.771996499439862e-01 -3.771996498528112e-01 9.11751e-11 5.13089e-10 3 2.412706348909314e-01 2.412706348865452e-01 4.38621e-12 3.28571e-10 ----------------------------------------------------------------------------------------------------- 16 U 1 -1.189440846179019e+00 -1.189440846225555e+00 4.65363e-11 2.99360e-10 2 -2.391512255996998e-01 -2.391512255970611e-01 2.63867e-12 5.87652e-10 3 -9.495345203912389e-01 -9.495345203875861e-01 3.65274e-12 2.29843e-10 ----------------------------------------------------------------------------------------------------- 17 U 1 -2.428509424043121e-01 -2.428509424070548e-01 2.74264e-12 7.19318e-10 2 -6.064796304370708e-01 -6.064796304037481e-01 3.33227e-11 1.28068e-10 3 -7.933713768147470e-01 -7.933713768170221e-01 2.27507e-12 1.16783e-10 ----------------------------------------------------------------------------------------------------- 18 U 1 -2.659311601460485e-02 -2.659311592528289e-02 8.93220e-11 3.16453e-10 2 -3.156098857145594e+00 -3.156098857140589e+00 5.00444e-12 5.04799e-10 3 -6.610402239476654e-01 -6.610402240183152e-01 7.06498e-11 3.87155e-10 ----------------------------------------------------------------------------------------------------- 19 U 1 1.048751620669504e+00 1.048751620676040e+00 6.53677e-12 3.16382e-09 * 2 -4.653938499112331e-01 -4.653938499273370e-01 1.61039e-11 1.52543e-10 3 4.015020333359582e-01 4.015020333491788e-01 1.32206e-11 7.97842e-10 ----------------------------------------------------------------------------------------------------- 20 U 1 -1.493451864813960e+00 -1.493451864901335e+00 8.73752e-11 1.97766e-10 2 -4.701532736305075e-01 -4.701532736006147e-01 2.98928e-11 2.61834e-10 3 1.297382150989317e+00 1.297382151063801e+00 7.44844e-11 1.40820e-10 ----------------------------------------------------------------------------------------------------- 21 U 1 -2.710173287869043e+00 -2.710173287992760e+00 1.23717e-10 2.87489e-10 2 -1.962618431113766e+00 -1.962618431088451e+00 2.53144e-11 3.91315e-10 3 -8.323469468758561e-01 -8.323469467267450e-01 1.49111e-10 1.59955e-10 ----------------------------------------------------------------------------------------------------- 22 U 1 2.566899443853143e+00 2.566899443885520e+00 3.23777e-11 1.38617e-10 2 2.788518467213275e+00 2.788518467223382e+00 1.01075e-11 9.30664e-11 3 -2.998110349882632e+00 -2.998110349916329e+00 3.36970e-11 6.40837e-09 * ----------------------------------------------------------------------------------------------------- 23 U 1 1.192641322385877e+00 1.192641322387526e+00 1.64846e-12 6.05665e-10 2 -1.957752652158518e+00 -1.957752652178322e+00 1.98042e-11 1.55959e-10 3 2.651174720191110e+00 2.651174720173131e+00 1.79794e-11 4.14141e-10 ----------------------------------------------------------------------------------------------------- 24 U 1 -1.803868006598960e+00 -1.803868006627818e+00 2.88582e-11 3.04414e-10 2 1.062171445863486e+00 1.062171445865083e+00 1.59694e-12 4.82278e-10 3 2.403032122854710e+00 2.403032122868998e+00 1.42886e-11 1.20399e-10 ----------------------------------------------------------------------------------------------------- 25 U 1 -2.461261032560001e+00 -2.461261032567048e+00 7.04725e-12 4.48871e-10 2 1.122114229994163e+00 1.122114229991290e+00 2.87326e-12 4.21046e-10 3 -9.786973414640520e-01 -9.786973414583310e-01 5.72098e-12 1.48623e-10 ----------------------------------------------------------------------------------------------------- 26 U 1 8.114536521499870e-01 8.114536521652048e-01 1.52178e-11 8.07062e-10 2 1.246079398062773e+00 1.246079398049672e+00 1.31002e-11 3.09719e-10 3 4.315307345973393e-01 4.315307346293613e-01 3.20220e-11 1.05649e-10 ----------------------------------------------------------------------------------------------------- 27 U 1 1.405606459564522e+00 1.405606459546785e+00 1.77367e-11 3.84204e-09 * 2 1.747509834450720e+00 1.747509834484096e+00 3.33760e-11 2.20616e-10 3 2.246379040680647e+00 2.246379040736646e+00 5.59988e-11 5.82691e-09 * ----------------------------------------------------------------------------------------------------- 28 U 1 6.589435245857217e-01 6.589435245870332e-01 1.31151e-12 1.98374e-11 2 -7.684076992427515e-01 -7.684076992616994e-01 1.89478e-11 4.21112e-10 3 -7.071261277786145e-01 -7.071261278054960e-01 2.68815e-11 5.09889e-10 ----------------------------------------------------------------------------------------------------- 29 U 1 2.532536662948278e+00 2.532536662967013e+00 1.87352e-11 2.82946e-10 2 2.323204549180489e+00 2.323204549131164e+00 4.93250e-11 2.95240e-10 3 -4.362530456207387e-01 -4.362530455212135e-01 9.95252e-11 1.97665e-10 ----------------------------------------------------------------------------------------------------- 30 U 1 5.334397293958693e-01 5.334397293877203e-01 8.14893e-12 2.84002e-10 2 -3.184418936586522e-01 -3.184418937139423e-01 5.52901e-11 3.20445e-10 3 5.787933252554741e-01 5.787933253217662e-01 6.62921e-11 3.66133e-10 ----------------------------------------------------------------------------------------------------- 31 U 1 -5.352155342196508e-01 -5.352155342409372e-01 2.12863e-11 1.62119e-10 2 3.086584235474890e-01 3.086584235421141e-01 5.37487e-12 5.48244e-10 3 -4.837493008206175e-01 -4.837493008186481e-01 1.96931e-12 5.72371e-10 ----------------------------------------------------------------------------------------------------- 32 U 1 -2.440922035983932e-01 -2.440922034492015e-01 1.49192e-10 1.74585e-10 2 -8.790698232759178e-01 -8.790698232740616e-01 1.85618e-12 1.81666e-10 3 -5.600310050368543e-01 -5.600310052594839e-01 2.22630e-10 8.09418e-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 = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 3.35884e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al U | a0 = 4.4369704805720165 | (Configuration in file "config-AlU.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 9.566506297207310e-01 9.566506296858113e-01 3.49197e-11 5.74517e-10 2 9.320217335252402e-01 9.320217334806383e-01 4.46019e-11 3.15298e-11 3 7.815178900001822e-01 7.815178899864651e-01 1.37171e-11 5.14746e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 1.179982514946010e+00 1.179982514988795e+00 4.27849e-11 1.46835e-10 2 1.264433934525425e-03 1.264433946130362e-03 1.16049e-11 1.11414e-10 3 -6.220104623465740e-01 -6.220104623299668e-01 1.66072e-11 3.38182e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.645671856059460e+00 1.645671856099630e+00 4.01696e-11 7.83740e-11 2 -9.906856164597184e-01 -9.906856164507106e-01 9.00779e-12 7.19659e-11 3 -4.894232059218850e-01 -4.894232059116898e-01 1.01953e-11 3.66490e-10 ----------------------------------------------------------------------------------------------------- 4 U 1 -3.248784904087489e+00 -3.248784904061318e+00 2.61706e-11 1.38832e-10 2 -3.486186441500553e-01 -3.486186441602995e-01 1.02442e-11 2.78590e-10 3 -9.684028346356894e-01 -9.684028346370299e-01 1.34048e-12 1.85271e-10 ----------------------------------------------------------------------------------------------------- 5 U 1 -1.702699046665406e+00 -1.702699046657924e+00 7.48157e-12 3.88555e-10 2 -1.701215829540718e-01 -1.701215829588093e-01 4.73752e-12 6.22283e-12 3 5.756709749777390e-01 5.756709749796394e-01 1.90037e-12 1.12294e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.755079370293853e+00 1.755079370276537e+00 1.73153e-11 6.37981e-11 2 8.342708276726536e-01 8.342708276878177e-01 1.51641e-11 1.68950e-09 * 3 -1.855512345086578e+00 -1.855512345093154e+00 6.57630e-12 4.48410e-11 ----------------------------------------------------------------------------------------------------- 7 U 1 -6.432159581351988e-01 -6.432159581540067e-01 1.88078e-11 4.93220e-09 * 2 2.779408525634766e-01 2.779408525805491e-01 1.70725e-11 1.85194e-11 3 9.530795913761827e-01 9.530795913652306e-01 1.09521e-11 7.95897e-11 ----------------------------------------------------------------------------------------------------- 8 U 1 -4.888982777017950e+00 -4.888982777078639e+00 6.06892e-11 1.24953e-10 2 -1.224630032422531e+00 -1.224630032432788e+00 1.02569e-11 8.70273e-11 3 5.031602927336553e-01 5.031602927432445e-01 9.58922e-12 9.06820e-11 ----------------------------------------------------------------------------------------------------- 9 U 1 9.469930559352446e-01 9.469930559348698e-01 3.74811e-13 1.30995e-11 2 -7.461137784118439e-01 -7.461137784115964e-01 2.47469e-13 1.44579e-10 3 4.371326573167471e-01 4.371326573028712e-01 1.38760e-11 1.34343e-10 ----------------------------------------------------------------------------------------------------- 10 U 1 -1.596904975802658e+00 -1.596904975798774e+00 3.88356e-12 2.63426e-10 2 1.929686510971048e+00 1.929686511007404e+00 3.63558e-11 6.82325e-11 3 -1.696481743443887e+00 -1.696481743410382e+00 3.35054e-11 1.10013e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.358730217970807e+00 1.358730217987447e+00 1.66394e-11 1.85306e-10 2 -2.416677276121038e+00 -2.416677276131441e+00 1.04032e-11 8.16320e-11 3 4.240796312026405e-01 4.240796311870069e-01 1.56336e-11 4.91347e-09 * ----------------------------------------------------------------------------------------------------- 12 U 1 -1.657671455696589e+00 -1.657671455717183e+00 2.05940e-11 8.06060e-11 2 1.245085227106329e+00 1.245085227132712e+00 2.63829e-11 2.59331e-10 3 -2.025852038958617e-01 -2.025852038544580e-01 4.14037e-11 2.11321e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 5.288941912474764e-01 5.288941912333014e-01 1.41750e-11 3.12965e-11 2 -2.090706614955216e+00 -2.090706614935227e+00 1.99898e-11 1.41299e-10 3 -1.238936417328333e+00 -1.238936417323506e+00 4.82658e-12 4.55416e-09 * ----------------------------------------------------------------------------------------------------- 14 Al 1 2.978136255527239e-01 2.978136255471689e-01 5.55506e-12 3.62813e-11 2 -5.012526389788333e-02 -5.012526389980387e-02 1.92055e-12 6.66571e-11 3 2.302005083775095e-01 2.302005083810533e-01 3.54380e-12 8.40988e-11 ----------------------------------------------------------------------------------------------------- 15 U 1 2.893629897978167e+00 2.893629897952305e+00 2.58624e-11 4.57051e-10 2 1.379224108290350e+00 1.379224108315033e+00 2.46829e-11 2.06383e-10 3 -2.667028714623362e+00 -2.667028714557687e+00 6.56746e-11 4.07640e-09 * ----------------------------------------------------------------------------------------------------- 16 U 1 1.544832486330139e+00 1.544832486343927e+00 1.37881e-11 4.67011e-11 2 1.719992867525200e+00 1.719992867525233e+00 3.26406e-14 5.10308e-10 3 2.328797801241318e+00 2.328797801229190e+00 1.21276e-11 7.42388e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.366113045042101e-01 2.366113045032635e-01 9.46576e-13 2.67997e-12 2 2.224850768686606e-01 2.224850768595422e-01 9.11837e-12 7.49452e-11 3 -1.099560355972956e-02 -1.099560357511820e-02 1.53886e-11 1.80338e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.000005825675686e+00 2.000005825702852e+00 2.71654e-11 4.32139e-11 2 -9.198807548392000e-01 -9.198807548251784e-01 1.40216e-11 5.82994e-11 3 -1.240660267698808e+00 -1.240660267701533e+00 2.72493e-12 1.79765e-10 ----------------------------------------------------------------------------------------------------- 19 U 1 1.440840832597092e+00 1.440840832597189e+00 9.68114e-14 4.53469e-10 2 3.782973048618128e-01 3.782973048509943e-01 1.08186e-11 8.29742e-12 3 -5.826116065253344e-01 -5.826116065075577e-01 1.77767e-11 4.83689e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 -1.859255193397104e+00 -1.859255193380315e+00 1.67883e-11 9.36635e-11 2 -5.968952492247296e-01 -5.968952492176265e-01 7.10310e-12 1.95758e-10 3 5.863531943393409e-01 5.863531943408129e-01 1.47204e-12 9.40656e-09 * ----------------------------------------------------------------------------------------------------- 21 Al 1 -5.419008008240037e-01 -5.419008008339167e-01 9.91296e-12 4.04283e-10 2 -2.117405021892889e-01 -2.117405022207169e-01 3.14281e-11 2.59134e-10 3 -5.723232524969304e-02 -5.723232530133557e-02 5.16425e-11 1.77369e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.444027713611692e+00 1.444027713577705e+00 3.39870e-11 3.61904e-10 2 -1.968460547598116e+00 -1.968460547510446e+00 8.76708e-11 1.61061e-10 3 2.539687256401678e+00 2.539687256359401e+00 4.22768e-11 8.06013e-09 * ----------------------------------------------------------------------------------------------------- 23 Al 1 -4.584195254774201e-01 -4.584195254760885e-01 1.33160e-12 4.67192e-11 2 1.013039108928158e+00 1.013039108924197e+00 3.96172e-12 3.50332e-10 3 -6.727381158505475e-01 -6.727381158536159e-01 3.06832e-12 1.58622e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -1.691345827006947e-01 -1.691345827492831e-01 4.85884e-11 4.78156e-10 2 -1.969365638827462e-01 -1.969365639295396e-01 4.67934e-11 8.58475e-11 3 2.038819586262911e-01 2.038819585163180e-01 1.09973e-10 4.08502e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.282616795505964e+00 -1.282616795506915e+00 9.50351e-13 6.50591e-10 2 3.214938417990807e-01 3.214938417921043e-01 6.97642e-12 7.39279e-09 * 3 4.375706038716054e-01 4.375706038711136e-01 4.91773e-13 4.47712e-10 ----------------------------------------------------------------------------------------------------- 26 U 1 7.851170979606863e-01 7.851170979379684e-01 2.27179e-11 2.08475e-10 2 1.536480543533050e+00 1.536480543499452e+00 3.35976e-11 7.08837e-09 * 3 -1.385378821446657e+00 -1.385378821470085e+00 2.34286e-11 1.58248e-10 ----------------------------------------------------------------------------------------------------- 27 U 1 2.776263280619978e+00 2.776263280565648e+00 5.43303e-11 5.84058e-10 2 4.526386775559798e-01 4.526386775617789e-01 5.79914e-12 3.98475e-10 3 2.804360193872601e+00 2.804360193863365e+00 9.23617e-12 3.87876e-10 ----------------------------------------------------------------------------------------------------- 28 U 1 -1.076383705649524e-01 -1.076383705681009e-01 3.14855e-12 2.39993e-10 2 -9.135386804843169e-01 -9.135386804742460e-01 1.00708e-11 1.34468e-10 3 -6.552143064171640e-01 -6.552143064188247e-01 1.66067e-12 2.78484e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -4.756557650609365e+00 -4.756557650699121e+00 8.97558e-11 4.32648e-10 2 -7.506159056110190e-02 -7.506159055122591e-02 9.87599e-12 4.28047e-10 3 1.884426008105772e+00 1.884426008076030e+00 2.97420e-11 3.47211e-10 ----------------------------------------------------------------------------------------------------- 30 U 1 6.625554776864965e-01 6.625554776691526e-01 1.73439e-11 3.11992e-10 2 1.634566277451567e+00 1.634566277436228e+00 1.53393e-11 1.79728e-10 3 -5.258797678263458e-01 -5.258797678464497e-01 2.01039e-11 4.25342e-09 * ----------------------------------------------------------------------------------------------------- 31 U 1 -7.741888223416695e-01 -7.741888223537063e-01 1.20368e-11 2.69256e-10 2 -6.119971270420175e-01 -6.119971270338518e-01 8.16569e-12 2.04677e-11 3 -2.417477789137959e-01 -2.417477789258933e-01 1.20974e-11 2.62430e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.234271480136011e+00 1.234271480132034e+00 3.97704e-12 1.17735e-10 2 -3.462975673932556e-01 -3.462975673902892e-01 2.96640e-12 3.44268e-10 3 4.229209583269808e-01 4.229209583261832e-01 7.97584e-13 1.85534e-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 = ----------------------- = 9.17797e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.17797e-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: B Comment: The letter grade B was assigned because the normalized error in the computation was 9.17797e-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.