!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mendelev_Srolovitz_AlFe__MO_577453891941_004 Supported species : Al Fe 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 = 4.03330135345 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 6.825614015434393e-01 6.825614021793245e-01 6.35885e-10 5.65129e-09 2 3.412490162776748e-01 3.412490169308208e-01 6.53146e-10 1.68542e-08 3 3.577378401768706e-01 3.577378395804724e-01 5.96398e-10 4.37705e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -5.230807039850842e-01 -5.230807004186327e-01 3.56645e-09 5.41205e-09 2 4.422264599416721e-01 4.422264607348508e-01 7.93179e-10 6.20674e-09 3 8.941169538606643e-01 8.941169537581243e-01 1.02540e-10 3.82045e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 5.940235223681734e-02 5.940235195602968e-02 2.80788e-10 6.31583e-09 2 5.090774520179874e-01 5.090774512738014e-01 7.44186e-10 4.50700e-09 3 -3.844547362349235e-01 -3.844547341609084e-01 2.07402e-09 1.18639e-08 ----------------------------------------------------------------------------------------------------- 4 Al 1 9.754624724221687e-01 9.754624714847249e-01 9.37444e-10 2.81341e-09 2 1.252127323183957e-01 1.252127326554843e-01 3.37089e-10 2.21895e-08 3 2.394691036868617e-01 2.394691030310736e-01 6.55788e-10 8.86381e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 1.198461809479481e-01 1.198461796748916e-01 1.27306e-09 8.07221e-09 2 3.201587361379795e-01 3.201587371122671e-01 9.74288e-10 4.19414e-09 3 4.224168548855815e-01 4.224168550756675e-01 1.90086e-10 2.75855e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.489620171109791e-01 -8.489620210396568e-01 3.92868e-09 9.77260e-09 2 3.060915073235735e-01 3.060915062691820e-01 1.05439e-09 4.53952e-09 3 8.623798010250024e-01 8.623798010018027e-01 2.31998e-11 1.88786e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 9.461881460139145e-01 9.461881460110191e-01 2.89546e-12 2.90681e-09 2 -1.471265483296539e+00 -1.471265483983004e+00 6.86465e-10 3.12822e-09 3 -2.225104438602265e+00 -2.225104438485940e+00 1.16325e-10 1.89745e-08 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.867021132657419e+00 -1.867021132311017e+00 3.46402e-10 2.98174e-09 2 -9.952629599471038e-01 -9.952629615920517e-01 1.64495e-09 1.75888e-08 3 -9.919674202625989e-01 -9.919674196383084e-01 6.24291e-10 1.02313e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 8.373514756341348e-02 8.373514524306280e-02 2.32035e-09 2.81316e-09 2 -5.700001614639706e-01 -5.700001626959500e-01 1.23198e-09 1.53661e-08 3 1.121543050412964e-01 1.121543050963370e-01 5.50407e-11 7.29073e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -3.240816697353587e-01 -3.240816694569360e-01 2.78423e-10 1.38776e-08 2 6.448085118500722e-02 6.448085000121263e-02 1.18379e-09 3.44316e-09 3 -1.046726132300404e-01 -1.046726106147416e-01 2.61530e-09 7.29939e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 -5.636679773485510e-01 -5.636679746723385e-01 2.67621e-09 8.91745e-09 2 -5.687231277968888e-01 -5.687231275704568e-01 2.26432e-10 6.25013e-09 3 1.088395059113958e+00 1.088395058795209e+00 3.18749e-10 1.69945e-08 ----------------------------------------------------------------------------------------------------- 12 Al 1 6.976682733532448e-01 6.976682720444425e-01 1.30880e-09 1.03878e-08 2 -2.523889471245903e-01 -2.523889486578190e-01 1.53323e-09 4.89619e-09 3 1.888826445256921e-01 1.888826441002762e-01 4.25416e-10 9.80418e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -3.644636231604108e-01 -3.644636202867658e-01 2.87364e-09 6.70313e-09 2 -8.152257310383740e-01 -8.152257314617954e-01 4.23421e-10 7.84498e-10 3 -1.657105721490833e+00 -1.657105722391184e+00 9.00351e-10 8.71852e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -6.056610235593257e-01 -6.056610235985671e-01 3.92414e-11 5.12222e-10 2 -5.352153125248388e-01 -5.352153127389323e-01 2.14094e-10 2.33929e-09 3 7.679482179767770e-01 7.679482180002505e-01 2.34734e-11 3.62625e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.053730959763793e+00 2.053730959735621e+00 2.81717e-11 7.53435e-10 2 7.696012885562480e-01 7.696012884753125e-01 8.09355e-11 1.09360e-08 3 1.288094950351720e-01 1.288094943705264e-01 6.64646e-10 5.56060e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 8.250207373337448e-01 8.250207373405385e-01 6.79368e-12 3.34363e-09 2 7.280998581548548e-01 7.280998610811799e-01 2.92633e-09 2.57829e-08 * 3 6.023904874542543e-01 6.023904874255425e-01 2.87118e-11 2.27386e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 5.041239410364889e-01 5.041239423922361e-01 1.35575e-09 3.44859e-09 2 6.524880005284663e-01 6.524880013471126e-01 8.18646e-10 9.09327e-09 3 -2.957458354343215e-01 -2.957458342226558e-01 1.21167e-09 5.91841e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 -7.973955666491024e-01 -7.973955671715467e-01 5.22444e-10 7.98285e-09 2 4.213570985339148e-01 4.213570991504855e-01 6.16571e-10 2.41098e-09 3 6.875510092854845e-01 6.875510080613634e-01 1.22412e-09 2.68050e-08 * ----------------------------------------------------------------------------------------------------- 19 Al 1 3.002210127475726e-01 3.002210131164820e-01 3.68909e-10 2.66189e-09 2 5.795032405785382e-01 5.795032403357977e-01 2.42740e-10 5.41060e-09 3 -5.165782128473198e-01 -5.165782122562198e-01 5.91100e-10 2.66707e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 7.694712580522455e-01 7.694712590375914e-01 9.85346e-10 3.29170e-09 2 3.339176379415275e-01 3.339176374593932e-01 4.82134e-10 1.31809e-09 3 -7.125043453326861e-01 -7.125043456764327e-01 3.43747e-10 2.84197e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.297117620595534e+00 -1.297117621160246e+00 5.64712e-10 4.24097e-09 2 2.216250601971183e-01 2.216250603787228e-01 1.81604e-10 1.81583e-09 3 1.293558600429048e+00 1.293558600421103e+00 7.94476e-12 5.06345e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.857124950000690e-01 1.857124952139392e-01 2.13870e-10 9.67716e-10 2 1.556406103793647e+00 1.556406102039315e+00 1.75433e-09 5.44081e-09 3 1.809231720591520e+00 1.809231721507112e+00 9.15592e-10 1.41862e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -7.032513338536376e-01 -7.032513341284368e-01 2.74799e-10 4.00444e-09 2 5.240248012016382e-01 5.240248009244965e-01 2.77142e-10 1.78438e-08 3 -5.200303338765130e-01 -5.200303326148865e-01 1.26163e-09 2.71203e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 3.495696895672096e-01 3.495696909070695e-01 1.33986e-09 5.95239e-09 2 4.896828721488398e-02 4.896828652136983e-02 6.93514e-10 2.60837e-09 3 -9.663936515809490e-01 -9.663936510698141e-01 5.11135e-10 5.22495e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 7.060788557837915e-01 7.060788551965315e-01 5.87260e-10 7.69125e-09 2 -3.499193207187140e-01 -3.499193211770253e-01 4.58311e-10 6.97103e-09 3 1.051461977103030e-01 1.051461982648137e-01 5.54511e-10 7.66329e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -7.926223123737350e-01 -7.926223130308551e-01 6.57120e-10 8.02041e-09 2 6.698835525494035e-02 6.698835280810200e-02 2.44684e-09 3.73170e-09 3 -7.235208766742677e-01 -7.235208759816081e-01 6.92660e-10 1.73592e-08 ----------------------------------------------------------------------------------------------------- 27 Al 1 8.691772233052248e-01 8.691772263497055e-01 3.04448e-09 2.11091e-09 2 -2.241929772241242e+00 -2.241929771771716e+00 4.69526e-10 2.97504e-09 3 -1.854617382521774e-01 -1.854617382143023e-01 3.78751e-11 3.62630e-08 * ----------------------------------------------------------------------------------------------------- 28 Al 1 -6.803935157268244e-01 -6.803935158237802e-01 9.69558e-11 1.14918e-09 2 7.704912420355622e-01 7.704912412142120e-01 8.21350e-10 1.32975e-08 3 -4.610685287245277e-01 -4.610685286994513e-01 2.50764e-11 2.36221e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -3.103719139127336e-01 -3.103719145622159e-01 6.49482e-10 2.80429e-09 2 -5.390919731646961e-01 -5.390919783705389e-01 5.20584e-09 9.19866e-09 3 8.319699338319244e-01 8.319699337118731e-01 1.20051e-10 8.08901e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -5.069110420788758e-01 -5.069110429543818e-01 8.75506e-10 2.43741e-09 2 7.167666083308097e-02 7.167665882718427e-02 2.00590e-09 3.22469e-09 3 2.821096219457328e-02 2.821096202281726e-02 1.71756e-10 4.55690e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -3.157475840806713e-01 -3.157475842379044e-01 1.57233e-10 4.17021e-09 2 -5.891032934968745e-01 -5.891032916777330e-01 1.81914e-09 6.45588e-09 3 -5.579837926993380e-01 -5.579837924712161e-01 2.28122e-10 2.52774e-08 * ----------------------------------------------------------------------------------------------------- 32 Al 1 3.727788901571548e-01 3.727788895137401e-01 6.43415e-10 1.86273e-09 2 7.448169278712219e-02 7.448169264346872e-02 1.43653e-10 3.88511e-09 3 -1.177769415822231e-01 -1.177769407796990e-01 8.02524e-10 4.65081e-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 = 26, direction = 2: |F_model - F_numer| error = --------------------------------- = 3.65263e-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 = Fe | a0 = 3.65840339661 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.158718457528150e+00 1.158718457506013e+00 2.21367e-11 1.32085e-09 2 6.707906428345300e-01 6.707906428540377e-01 1.95076e-11 5.31529e-09 3 7.415249003341511e-01 7.415249002722046e-01 6.19464e-11 8.27986e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.725995481625562e+00 -1.725995481292115e+00 3.33447e-10 2.95672e-09 2 -2.620398407682398e+00 -2.620398408195908e+00 5.13511e-10 4.85438e-09 3 -1.592115574779952e+00 -1.592115574844532e+00 6.45799e-11 2.41276e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 9.482669394942725e-01 9.482669394953519e-01 1.07936e-12 6.72209e-10 2 2.598000461960215e-01 2.598000470328458e-01 8.36824e-10 3.88343e-09 3 -1.455589526076204e+00 -1.455589525915843e+00 1.60361e-10 1.42555e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -4.431646315232931e-01 -4.431646320116797e-01 4.88387e-10 2.22782e-09 2 -6.199668372012420e-01 -6.199668367730143e-01 4.28228e-10 1.58404e-09 3 9.080174423791072e-01 9.080174421778305e-01 2.01277e-10 7.84873e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.763238629935563e-01 -1.763238630765825e-01 8.30262e-11 6.65197e-09 2 7.230354646682126e-01 7.230354646112542e-01 5.69583e-11 4.05717e-09 3 9.156693146851979e-01 9.156693144735736e-01 2.11624e-10 2.96928e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -8.041193638835520e-01 -8.041193644733451e-01 5.89793e-10 2.08209e-09 2 1.627487831612214e-01 1.627487831635800e-01 2.35859e-12 2.86834e-10 3 7.439647077462482e-01 7.439647075981177e-01 1.48131e-10 2.48165e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -4.472320492256220e-01 -4.472320495669952e-01 3.41373e-10 1.46481e-09 2 2.201860525445499e-02 2.201860517942385e-02 7.50311e-11 1.31471e-09 3 -1.276710777718716e+00 -1.276710778603471e+00 8.84755e-10 2.24309e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 3.568385626964763e+00 3.568385626518229e+00 4.46534e-10 3.32455e-09 2 -3.148768187457675e+00 -3.148768187123691e+00 3.33984e-10 1.91701e-07 * 3 1.093021975836372e+00 1.093021976071180e+00 2.34808e-10 6.46631e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 3.253839966030781e-01 3.253839968251255e-01 2.22047e-10 4.22697e-09 2 9.405107440026620e-01 9.405107433857227e-01 6.16939e-10 5.77296e-09 3 2.122522939590080e-01 2.122522957543788e-01 1.79537e-09 1.48896e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.683014450801361e-01 -1.683014454900083e-01 4.09872e-10 2.44578e-09 2 -6.744929204347136e-01 -6.744929205676080e-01 1.32894e-10 1.29031e-09 3 1.138816925731325e+00 1.138816925519669e+00 2.11656e-10 6.44434e-08 * ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.511303195979118e+00 -1.511303196043232e+00 6.41140e-11 6.04655e-09 2 4.044298437679727e+00 4.044298438157886e+00 4.78160e-10 8.56561e-09 3 -2.322863021938822e+00 -2.322863022225631e+00 2.86809e-10 2.50887e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 9.942728538261711e-01 9.942728538224402e-01 3.73090e-12 2.56104e-09 2 -3.951574983175136e-01 -3.951574991420340e-01 8.24520e-10 1.70649e-09 3 -5.368361291702508e-01 -5.368361290294090e-01 1.40842e-10 1.72351e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.706101168049510e+00 1.706101168073649e+00 2.41389e-11 2.30780e-09 2 2.279268349032753e+00 2.279268349264139e+00 2.31387e-10 3.19883e-09 3 -8.754405859392291e-01 -8.754405854526681e-01 4.86561e-10 1.12300e-08 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -5.243337435345529e-01 -5.243337433356224e-01 1.98930e-10 1.23241e-09 2 -3.417919755034589e-01 -3.417919754738838e-01 2.95751e-11 8.16997e-10 3 -7.855852352515007e-02 -7.855852372381948e-02 1.98669e-10 4.29362e-08 * ----------------------------------------------------------------------------------------------------- 15 Fe 1 5.157015185845775e-01 5.157015185452126e-01 3.93648e-11 2.53459e-09 2 -7.819785769119305e-01 -7.819785767525268e-01 1.59404e-10 1.01276e-09 3 4.502119597347174e-01 4.502119598663454e-01 1.31628e-10 1.36973e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -9.398257649146255e-02 -9.398257629089261e-02 2.00570e-10 2.58051e-09 2 1.199318773444981e+00 1.199318774491641e+00 1.04666e-09 2.11694e-09 3 -1.466568259161030e+00 -1.466568259975374e+00 8.14344e-10 1.88997e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -5.384651296795244e-01 -5.384651302484077e-01 5.68883e-10 2.49017e-09 2 7.512915618343299e-01 7.512915607527029e-01 1.08163e-09 7.98416e-10 3 1.213971679667254e+00 1.213971680445099e+00 7.77845e-10 4.92026e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.483679449778757e-01 3.483679447629476e-01 2.14928e-10 3.64710e-09 2 -2.485264812099952e+00 -2.485264811711831e+00 3.88121e-10 3.72029e-09 3 2.328718817022005e+00 2.328718816537171e+00 4.84835e-10 7.60781e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -7.751461172690810e-01 -7.751461168892723e-01 3.79809e-10 3.60379e-09 2 1.605501910451471e-01 1.605501905160148e-01 5.29132e-10 5.80485e-10 3 -6.708969706164101e-01 -6.708969703816532e-01 2.34757e-10 1.04516e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 2.646716597312745e-01 2.646716596113917e-01 1.19883e-10 1.82023e-10 2 -3.810901315979423e-01 -3.810901315834255e-01 1.45168e-11 2.49994e-09 3 -9.058399962143906e-01 -9.058399961155833e-01 9.88073e-11 8.92934e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -7.631243428874149e-02 -7.631243479322726e-02 5.04486e-10 4.56140e-10 2 -1.574165475444076e-01 -1.574165479487084e-01 4.04301e-10 2.25311e-09 3 1.657003466963248e-01 1.657003465443706e-01 1.51954e-10 1.16724e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -6.824971802366134e-01 -6.824971795285760e-01 7.08037e-10 3.30558e-09 2 5.198928651800218e-01 5.198928652600988e-01 8.00771e-11 1.40743e-09 3 6.132637413248549e-01 6.132637412434777e-01 8.13772e-11 4.35541e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -4.693704438728309e-01 -4.693704438298970e-01 4.29339e-11 1.28044e-09 2 3.890200478704250e-01 3.890200479269333e-01 5.65084e-11 1.70159e-08 * 3 -8.230028898735468e-01 -8.230028899584345e-01 8.48878e-11 7.22318e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 4.392923953092676e-01 4.392923957440837e-01 4.34816e-10 9.54897e-08 * 2 1.305841776051803e+00 1.305841775818546e+00 2.33257e-10 4.11035e-08 * 3 2.657845098279939e-02 2.657845230081812e-02 1.31802e-09 2.23838e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.273319218663845e+00 -1.273319220397070e+00 1.73322e-09 2.99022e-09 2 4.100727341085628e-01 4.100727349230143e-01 8.14452e-10 4.64706e-09 3 9.414292950121447e-01 9.414292942139812e-01 7.98163e-10 3.12679e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.653753995210988e+00 -1.653753996111722e+00 9.00734e-10 6.84960e-10 2 8.892974765923155e-01 8.892974766476630e-01 5.53475e-11 3.70499e-09 3 1.863350641103833e+00 1.863350639799202e+00 1.30463e-09 4.77417e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 8.257118839842501e-01 8.257118830998245e-01 8.84426e-10 3.53013e-09 2 1.156185700519097e+00 1.156185700408311e+00 1.10786e-10 1.67143e-09 3 -5.395874245564467e-01 -5.395874248272841e-01 2.70837e-10 4.54726e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.113659216763287e+00 1.113659217094710e+00 3.31423e-10 1.91862e-09 2 -1.148151681737047e+00 -1.148151681770870e+00 3.38232e-11 7.92203e-10 3 -1.104058205480010e+00 -1.104058205053018e+00 4.26992e-10 2.70734e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -7.855626019114980e-01 -7.855626013712544e-01 5.40244e-10 1.42895e-09 2 -1.833574753769483e+00 -1.833574755197159e+00 1.42768e-09 4.53017e-09 3 5.569864618308213e-01 5.569864622715972e-01 4.40776e-10 8.77129e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 2.465596639973033e-01 2.465596636257697e-01 3.71534e-10 8.06816e-09 2 7.504786287360241e-01 7.504786285905723e-01 1.45452e-10 1.94855e-09 3 -1.401792060037590e+00 -1.401792059834912e+00 2.02677e-10 7.09870e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 3.331671912144436e-01 3.331671914837635e-01 2.69320e-10 5.40838e-09 2 -1.228483013945600e+00 -1.228483014278268e+00 3.32668e-10 3.47450e-09 3 1.444587119352949e+00 1.444587119530134e+00 1.77184e-10 3.33656e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -6.390770455582454e-01 -6.390770449497648e-01 6.08481e-10 2.62230e-09 2 -8.178854840089242e-01 -8.178854839637154e-01 4.52088e-11 9.33838e-10 3 -3.082061283113673e-01 -3.082061287795731e-01 4.68206e-10 5.23652e-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 = 3: |F_model - F_numer| error = --------------------------------- = 4.95897e-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 Fe | a0 = 3.61632316034 | (Configuration in file "config-AlFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -1.054933007257291e+00 -1.054933008733926e+00 1.47663e-09 2.34139e-09 2 -6.664842543357952e-01 -6.664842542948500e-01 4.09451e-11 6.86006e-09 3 -1.059559635389047e+00 -1.059559636257448e+00 8.68401e-10 2.80014e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.449581484317230e-01 -2.449581503187540e-01 1.88703e-09 1.81046e-09 2 7.918080807859953e-01 7.918080789986450e-01 1.78735e-09 9.20927e-09 3 -6.488800620254987e-01 -6.488800621891077e-01 1.63609e-10 1.83906e-08 * ----------------------------------------------------------------------------------------------------- 3 Al 1 3.103076189716548e+00 3.103076191167882e+00 1.45133e-09 7.21921e-09 2 -2.694021676971472e+00 -2.694021677127834e+00 1.56362e-10 9.50863e-09 3 -3.322383451635514e+00 -3.322383450847747e+00 7.87767e-10 4.15948e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.878962110635939e-01 -1.878962110654051e-01 1.81113e-12 5.92652e-09 2 1.286667267429247e+00 1.286667268765747e+00 1.33650e-09 3.57756e-09 3 1.423906102885381e-01 1.423906102447307e-01 4.38074e-11 3.10401e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.445531616556706e-01 -1.445531596603966e-01 1.99527e-09 6.60791e-09 2 1.885413598209196e-01 1.885413595092960e-01 3.11624e-10 2.25471e-09 3 -1.896424947170214e-01 -1.896424949285759e-01 2.11555e-10 1.52892e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 2.455290651659376e-01 2.455290649935539e-01 1.72384e-10 2.04742e-09 2 1.625577262622723e-03 1.625578571916750e-03 1.30929e-09 2.72219e-09 3 -1.827104987886498e-01 -1.827104986050686e-01 1.83581e-10 4.37481e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 3.429896903740411e-01 3.429896914210844e-01 1.04704e-09 2.96865e-09 2 2.965242114587547e-01 2.965242103906535e-01 1.06810e-09 4.19381e-09 3 -3.167905313204539e-01 -3.167905301920549e-01 1.12840e-09 6.51751e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 1.426561970310269e+00 1.426561969325669e+00 9.84601e-10 4.36670e-09 2 1.794492752785332e-01 1.794492743993800e-01 8.79153e-10 2.39396e-08 * 3 1.281237291833456e+00 1.281237293942020e+00 2.10856e-09 3.59131e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -2.952772222567586e+00 -2.952772225077910e+00 2.51032e-09 1.12536e-08 2 -2.851667775729512e+00 -2.851667775291904e+00 4.37608e-10 3.70558e-09 3 -1.916376080840767e+00 -1.916376081615205e+00 7.74438e-10 1.85194e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 2.427148076446050e+00 2.427148076755480e+00 3.09430e-10 1.08606e-09 2 1.813345710602012e+00 1.813345710022719e+00 5.79292e-10 1.70640e-09 3 -5.359503978709552e-01 -5.359503980152253e-01 1.44270e-10 1.80225e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 4.183661604222596e+00 4.183661604356406e+00 1.33809e-10 6.65310e-09 2 -6.253963835482493e+00 -6.253963835207551e+00 2.74942e-10 1.64059e-09 3 -1.435596925065075e+00 -1.435596922080533e+00 2.98454e-09 6.30226e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -4.147208276491312e+00 -4.147208276362374e+00 1.28938e-10 2.56967e-09 2 3.976386876880167e+00 3.976386876935469e+00 5.53020e-11 3.06000e-09 3 -7.612150319961740e-01 -7.612150321077014e-01 1.11527e-10 1.49167e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.047630102310339e+00 -1.047630103187569e+00 8.77229e-10 2.77290e-09 2 -1.339036864411054e+00 -1.339036865746341e+00 1.33529e-09 6.37754e-09 3 -1.678264995938560e-01 -1.678265001466898e-01 5.52834e-10 4.59084e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.578047679730044e+00 1.578047679930246e+00 2.00202e-10 4.73975e-09 2 1.156997501005247e+00 1.156997500499128e+00 5.06119e-10 2.39367e-09 3 -1.667280704940362e+00 -1.667280704960745e+00 2.03830e-11 1.63360e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.585736202373897e+00 2.585736201072950e+00 1.30095e-09 3.61589e-09 2 -3.837588116166305e+00 -3.837588117495327e+00 1.32902e-09 2.93352e-09 3 1.315095967086490e+00 1.315095967039371e+00 4.71183e-11 2.36024e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 -4.473181384367499e+00 -4.473181385526135e+00 1.15864e-09 7.66301e-09 2 2.971524683480951e+00 2.971524683576090e+00 9.51390e-11 8.30865e-10 3 1.339654505154046e+00 1.339654502861876e+00 2.29217e-09 2.35121e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.937514950721057e+00 -2.937514950897457e+00 1.76400e-10 2.49580e-09 2 -1.400641151882387e+00 -1.400641152432807e+00 5.50420e-10 8.18018e-09 3 9.711406455479450e-01 9.711406457337179e-01 1.85773e-10 8.20581e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.212447452897056e+00 1.212447452293175e+00 6.03882e-10 7.54501e-09 2 4.331192528716101e+00 4.331192529989878e+00 1.27378e-09 5.39582e-09 3 2.680653326113973e+00 2.680653326099550e+00 1.44227e-11 1.08789e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.682009920632254e+00 2.682009921219966e+00 5.87713e-10 1.28151e-09 2 -1.805543555889106e+00 -1.805543556508689e+00 6.19584e-10 5.86897e-09 3 8.991600788886039e-01 8.991600789459165e-01 5.73126e-11 2.73702e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -2.029262067558379e+00 -2.029262068060520e+00 5.02142e-10 2.64295e-09 2 2.422656953283055e+00 2.422656952972930e+00 3.10125e-10 2.30890e-09 3 4.906364283933763e-01 4.906364282222678e-01 1.71109e-10 2.75872e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.141890316142931e-01 -9.141890314618770e-01 1.52416e-10 7.03471e-09 2 -1.477252557077800e+00 -1.477252557284454e+00 2.06654e-10 2.21585e-09 3 -1.152757742556582e+00 -1.152757741762202e+00 7.94379e-10 9.52296e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 4.620303421069096e-01 4.620303421704829e-01 6.35733e-11 8.06371e-09 2 -9.449797668502153e-01 -9.449797656534198e-01 1.19680e-09 1.54708e-09 3 -3.537814785470160e+00 -3.537814786056887e+00 5.86728e-10 4.17121e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.159673193716410e-01 -1.159673159554626e-01 3.41618e-09 2.30334e-09 2 1.929165425509025e-01 1.929165413744602e-01 1.17644e-09 9.02218e-09 3 -1.349069084066717e-01 -1.349069073907537e-01 1.01592e-09 1.98691e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 -1.683273258457304e+00 -1.683273259359827e+00 9.02523e-10 5.70244e-09 2 6.868059588257766e-01 6.868059628926877e-01 4.06691e-09 4.18300e-09 3 9.927081495538895e-01 9.927081481881737e-01 1.36572e-09 5.56893e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.750847936943857e+00 -1.750847937037557e+00 9.37002e-11 4.71720e-09 2 -4.990266381349617e-01 -4.990266379061318e-01 2.28830e-10 4.10912e-09 3 3.430943951079434e-01 3.430943972507451e-01 2.14280e-09 5.37749e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 2.174551648070514e+00 2.174551647620058e+00 4.50456e-10 8.30110e-09 2 3.171754674321748e+00 3.171754673697032e+00 6.24716e-10 1.18946e-08 3 2.368462496392923e+00 2.368462496637981e+00 2.45059e-10 3.85492e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 7.970754349676490e-01 7.970754348981803e-01 6.94687e-11 4.36927e-09 2 -4.520470635467039e+00 -4.520470634753111e+00 7.13928e-10 3.95864e-09 3 3.235492040214124e-01 3.235492034171289e-01 6.04283e-10 1.16712e-08 ----------------------------------------------------------------------------------------------------- 28 Al 1 -2.172833619403745e+00 -2.172833619723790e+00 3.20045e-10 3.24834e-10 2 2.012308443280923e+00 2.012308444265611e+00 9.84688e-10 2.85116e-09 3 6.531280951534999e-01 6.531280955835749e-01 4.30075e-10 4.58895e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 8.361530713737841e-01 8.361530709457058e-01 4.28078e-10 1.66914e-09 2 -1.315471536068447e+00 -1.315471535765951e+00 3.02496e-10 6.90946e-09 3 7.032713318515239e-01 7.032713315537557e-01 2.97768e-10 5.69879e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -4.568568983114651e-01 -4.568568975998634e-01 7.11602e-10 9.85159e-10 2 -7.867064826117156e-01 -7.867064824482014e-01 1.63514e-10 7.08190e-09 3 2.893381700849660e-01 2.893381697762619e-01 3.08704e-10 6.31336e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 1.760086590089254e-01 1.760086591505865e-01 1.41661e-10 3.92632e-09 2 2.880617009778562e+00 2.880617009656276e+00 1.22286e-10 4.59986e-09 3 1.661098835320974e+00 1.661098836065443e+00 7.44469e-10 2.90067e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 2.080850589130275e+00 2.080850588355463e+00 7.74812e-10 2.10914e-09 2 2.031732192316785e+00 2.031732192196579e+00 1.20206e-10 3.26591e-09 3 5.750722198232265e-01 5.750722217703776e-01 1.94715e-09 5.10563e-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 = 6, direction = 2: |F_model - F_numer| error = --------------------------------- = 8.05433e-07 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.05433e-07 Machine precision = 2.22045e-16 Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 8.05433e-07 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.