!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 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 6.825614015434394e-01 6.825614009029033e-01 6.40536e-10 6.87681e-09 2 3.412490162776748e-01 3.412490179027961e-01 1.62512e-09 4.25489e-09 3 3.577378401768707e-01 3.577378423762266e-01 2.19936e-09 5.95411e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -5.230807039850841e-01 -5.230807061665220e-01 2.18144e-09 4.84874e-09 2 4.422264599416722e-01 4.422264609974467e-01 1.05577e-09 1.13364e-08 3 8.941169538606643e-01 8.941169533930885e-01 4.67576e-10 4.25264e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 5.940235223681734e-02 5.940235200034648e-02 2.36471e-10 1.11687e-10 2 5.090774520179875e-01 5.090774520493021e-01 3.13146e-11 5.82576e-10 3 -3.844547362349240e-01 -3.844547353344127e-01 9.00511e-10 1.10498e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 9.754624724221689e-01 9.754624722217438e-01 2.00425e-10 5.06171e-09 2 1.252127323183958e-01 1.252127311902039e-01 1.12819e-09 2.58917e-09 3 2.394691036868617e-01 2.394691034483726e-01 2.38489e-10 5.68179e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 1.198461809479480e-01 1.198461806508272e-01 2.97121e-10 2.09311e-09 2 3.201587361379796e-01 3.201587388883460e-01 2.75037e-09 4.10903e-09 3 4.224168548855816e-01 4.224168549284859e-01 4.29043e-11 3.71079e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.489620171109793e-01 -8.489620174965031e-01 3.85524e-10 4.15784e-09 2 3.060915073235734e-01 3.060915084521543e-01 1.12858e-09 2.01700e-08 * 3 8.623798010250024e-01 8.623798009222267e-01 1.02776e-10 1.16571e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 9.461881460139149e-01 9.461881465852641e-01 5.71349e-10 3.07862e-09 2 -1.471265483296539e+00 -1.471265483226272e+00 7.02665e-11 2.32729e-09 3 -2.225104438602265e+00 -2.225104438622752e+00 2.04867e-11 3.85191e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.867021132657418e+00 -1.867021133138894e+00 4.81476e-10 2.54925e-09 2 -9.952629599471039e-01 -9.952629605663574e-01 6.19254e-10 2.65905e-09 3 -9.919674202625989e-01 -9.919674192152833e-01 1.04732e-09 3.94533e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 8.373514756341345e-02 8.373514798258819e-02 4.19175e-10 6.77921e-09 2 -5.700001614639703e-01 -5.700001611493006e-01 3.14670e-10 4.38684e-09 3 1.121543050412964e-01 1.121543046305907e-01 4.10706e-10 2.91247e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -3.240816697353588e-01 -3.240816680704593e-01 1.66490e-09 2.25269e-09 2 6.448085118500727e-02 6.448085053056678e-02 6.54440e-10 1.17378e-08 3 -1.046726132300404e-01 -1.046726125274961e-01 7.02544e-10 4.14358e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -5.636679773485507e-01 -5.636679749894226e-01 2.35913e-09 1.01687e-08 2 -5.687231277968889e-01 -5.687231261158263e-01 1.68106e-09 2.63076e-09 3 1.088395059113958e+00 1.088395063221362e+00 4.10740e-09 6.49199e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 6.976682733532446e-01 6.976682751423305e-01 1.78909e-09 5.76228e-09 2 -2.523889471245903e-01 -2.523889473052975e-01 1.80707e-10 4.59393e-10 3 1.888826445256921e-01 1.888826451279857e-01 6.02294e-10 4.82100e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -3.644636231604111e-01 -3.644636212884966e-01 1.87191e-09 8.39914e-09 2 -8.152257310383740e-01 -8.152257310293400e-01 9.03400e-12 2.22369e-09 3 -1.657105721490833e+00 -1.657105722935505e+00 1.44467e-09 2.40439e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -6.056610235593258e-01 -6.056610234993518e-01 5.99740e-11 4.18006e-09 2 -5.352153125248390e-01 -5.352153129607505e-01 4.35912e-10 2.81137e-09 3 7.679482179767770e-01 7.679482184919135e-01 5.15136e-10 2.20105e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.053730959763794e+00 2.053730959421706e+00 3.42088e-10 3.54429e-09 2 7.696012885562478e-01 7.696012891340230e-01 5.77775e-10 2.35613e-09 3 1.288094950351723e-01 1.288094953611751e-01 3.26003e-10 1.81524e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 8.250207373337454e-01 8.250207379231956e-01 5.89450e-10 2.91958e-09 2 7.280998581548550e-01 7.280998568437441e-01 1.31111e-09 2.90492e-09 3 6.023904874542542e-01 6.023904887208055e-01 1.26655e-09 4.17865e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 5.041239410364892e-01 5.041239410465111e-01 1.00220e-11 7.94191e-10 2 6.524880005284666e-01 6.524880008370603e-01 3.08594e-10 1.30655e-09 3 -2.957458354343216e-01 -2.957458345914030e-01 8.42919e-10 6.23164e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 -7.973955666491025e-01 -7.973955669928205e-01 3.43718e-10 1.99374e-09 2 4.213570985339147e-01 4.213570982890366e-01 2.44878e-10 6.49562e-10 3 6.875510092854847e-01 6.875510083231996e-01 9.62285e-10 1.54413e-08 * ----------------------------------------------------------------------------------------------------- 19 Al 1 3.002210127475727e-01 3.002210126864938e-01 6.10789e-11 2.30930e-09 2 5.795032405785379e-01 5.795032411127936e-01 5.34256e-10 5.59817e-09 3 -5.165782128473196e-01 -5.165782134017824e-01 5.54463e-10 4.88740e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 7.694712580522455e-01 7.694712582827742e-01 2.30529e-10 5.18576e-09 2 3.339176379415275e-01 3.339176375972164e-01 3.44311e-10 4.81845e-09 3 -7.125043453326859e-01 -7.125043454165325e-01 8.38466e-11 3.37298e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.297117620595534e+00 -1.297117619944938e+00 6.50596e-10 1.15551e-08 2 2.216250601971183e-01 2.216250600127709e-01 1.84347e-10 2.17387e-09 3 1.293558600429048e+00 1.293558600231372e+00 1.97676e-10 5.86157e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.857124950000692e-01 1.857124953527472e-01 3.52678e-10 2.87484e-09 2 1.556406103793647e+00 1.556406104515887e+00 7.22240e-10 4.69412e-09 3 1.809231720591520e+00 1.809231721066469e+00 4.74949e-10 1.83504e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -7.032513338536378e-01 -7.032513351468559e-01 1.29322e-09 1.36043e-09 2 5.240248012016382e-01 5.240248005233328e-01 6.78305e-10 3.40293e-09 3 -5.200303338765128e-01 -5.200303343453668e-01 4.68854e-10 2.96750e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 3.495696895672097e-01 3.495696896696298e-01 1.02420e-10 4.38806e-09 2 4.896828721488419e-02 4.896828727259564e-02 5.77114e-11 6.03665e-10 3 -9.663936515809491e-01 -9.663936523799564e-01 7.99007e-10 8.48209e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 7.060788557837914e-01 7.060788555872926e-01 1.96499e-10 4.96739e-09 2 -3.499193207187143e-01 -3.499193203055430e-01 4.13171e-10 3.13984e-09 3 1.051461977103030e-01 1.051461982815759e-01 5.71273e-10 4.85493e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -7.926223123737351e-01 -7.926223117600308e-01 6.13704e-10 1.81252e-09 2 6.698835525494042e-02 6.698835748279958e-02 2.22786e-09 7.29628e-09 3 -7.235208766742678e-01 -7.235208738758306e-01 2.79844e-09 6.69351e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 8.691772233052248e-01 8.691772237910401e-01 4.85815e-10 4.53541e-09 2 -2.241929772241242e+00 -2.241929772848482e+00 6.07240e-10 1.24165e-09 3 -1.854617382521774e-01 -1.854617371715217e-01 1.08066e-09 3.00027e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -6.803935157268242e-01 -6.803935151840388e-01 5.42785e-10 3.96877e-09 2 7.704912420355619e-01 7.704912423711127e-01 3.35551e-10 3.53166e-09 3 -4.610685287245277e-01 -4.610685287399057e-01 1.53780e-11 1.01021e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -3.103719139127338e-01 -3.103719146894562e-01 7.76722e-10 1.40281e-08 * 2 -5.390919731646961e-01 -5.390919716172625e-01 1.54743e-09 8.78451e-09 3 8.319699338319245e-01 8.319699337809928e-01 5.09317e-11 2.75806e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -5.069110420788758e-01 -5.069110425556238e-01 4.76748e-10 2.20426e-09 2 7.167666083308104e-02 7.167666196563457e-02 1.13255e-09 2.66611e-09 3 2.821096219457336e-02 2.821096376666367e-02 1.57209e-09 4.68959e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -3.157475840806713e-01 -3.157475842343045e-01 1.53633e-10 4.81338e-09 2 -5.891032934968747e-01 -5.891032942615786e-01 7.64704e-10 2.33911e-09 3 -5.579837926993380e-01 -5.579837934788617e-01 7.79524e-10 1.14549e-08 ----------------------------------------------------------------------------------------------------- 32 Al 1 3.727788901571549e-01 3.727788902952254e-01 1.38070e-10 9.39535e-09 2 7.448169278712224e-02 7.448169255376434e-02 2.33358e-10 1.91501e-09 3 -1.177769415822231e-01 -1.177769423097548e-01 7.27532e-10 4.83857e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 5.57262e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = 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 1.158718457579822e+00 5.16722e-11 3.94365e-11 2 6.707906428345294e-01 6.707906428827252e-01 4.81958e-11 7.91409e-10 3 7.415249003341510e-01 7.415249004664153e-01 1.32264e-10 1.74457e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.725995481625562e+00 -1.725995480564810e+00 1.06075e-09 6.37096e-10 2 -2.620398407682397e+00 -2.620398407200058e+00 4.82339e-10 5.50063e-09 3 -1.592115574779951e+00 -1.592115575023276e+00 2.43325e-10 3.39357e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 9.482669394942727e-01 9.482669395034677e-01 9.19509e-12 1.63496e-10 2 2.598000461960214e-01 2.598000462030756e-01 7.05414e-12 1.03613e-09 3 -1.455589526076204e+00 -1.455589525907699e+00 1.68505e-10 3.81786e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -4.431646315232932e-01 -4.431646313115034e-01 2.11790e-10 1.54132e-09 2 -6.199668372012423e-01 -6.199668372622840e-01 6.10416e-11 2.82441e-09 3 9.080174423791071e-01 9.080174420694928e-01 3.09614e-10 7.67689e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.763238629935565e-01 -1.763238627608844e-01 2.32672e-10 1.56273e-09 2 7.230354646682127e-01 7.230354644231178e-01 2.45095e-10 1.91887e-09 3 9.156693146851976e-01 9.156693144284097e-01 2.56788e-10 5.57481e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -8.041193638835522e-01 -8.041193638290722e-01 5.44800e-11 8.75198e-10 2 1.627487831612215e-01 1.627487829730494e-01 1.88172e-10 5.49623e-10 3 7.439647077462482e-01 7.439647077565028e-01 1.02546e-11 1.05498e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -4.472320492256224e-01 -4.472320494122884e-01 1.86666e-10 1.38272e-09 2 2.201860525445502e-02 2.201860504035379e-02 2.14101e-10 2.89882e-09 3 -1.276710777718716e+00 -1.276710777795444e+00 7.67282e-11 1.32329e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 3.568385626964761e+00 3.568385627046938e+00 8.21769e-11 4.27210e-09 2 -3.148768187457675e+00 -3.148768187580839e+00 1.23165e-10 5.01051e-10 3 1.093021975836372e+00 1.093021975869347e+00 3.29745e-11 1.79089e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 3.253839966030783e-01 3.253839964773000e-01 1.25778e-10 1.76537e-09 2 9.405107440026620e-01 9.405107435058611e-01 4.96801e-10 2.49260e-09 3 2.122522939590079e-01 2.122522936995306e-01 2.59477e-10 9.50498e-09 * ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.683014450801360e-01 -1.683014454866613e-01 4.06525e-10 1.15144e-09 2 -6.744929204347139e-01 -6.744929202793301e-01 1.55384e-10 1.71430e-09 3 1.138816925731325e+00 1.138816925588783e+00 1.42542e-10 3.45638e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.511303195979118e+00 -1.511303195891964e+00 8.71538e-11 1.20519e-09 2 4.044298437679725e+00 4.044298437679907e+00 1.82077e-13 6.53780e-09 3 -2.322863021938823e+00 -2.322863021645931e+00 2.92892e-10 2.46722e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 9.942728538261709e-01 9.942728540368205e-01 2.10650e-10 1.59254e-08 * 2 -3.951574983175139e-01 -3.951574982915334e-01 2.59805e-11 1.29579e-09 3 -5.368361291702506e-01 -5.368361292332832e-01 6.30326e-11 2.51949e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.706101168049509e+00 1.706101168464765e+00 4.15256e-10 1.57919e-09 2 2.279268349032753e+00 2.279268349367453e+00 3.34700e-10 4.38341e-09 3 -8.754405859392295e-01 -8.754405859558130e-01 1.65835e-11 2.56107e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -5.243337435345531e-01 -5.243337435103567e-01 2.41964e-11 6.79015e-10 2 -3.417919755034587e-01 -3.417919752616908e-01 2.41768e-10 9.75955e-10 3 -7.855852352515008e-02 -7.855852370959997e-02 1.84450e-10 4.76158e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 5.157015185845774e-01 5.157015187232338e-01 1.38656e-10 1.67743e-09 2 -7.819785769119301e-01 -7.819785770096649e-01 9.77348e-11 3.67796e-09 3 4.502119597347173e-01 4.502119598715976e-01 1.36880e-10 2.34732e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -9.398257649146273e-02 -9.398257654058693e-02 4.91242e-11 6.64017e-10 2 1.199318773444981e+00 1.199318773384318e+00 6.06626e-11 2.02642e-09 3 -1.466568259161030e+00 -1.466568258949491e+00 2.11539e-10 1.08443e-08 * ----------------------------------------------------------------------------------------------------- 17 Fe 1 -5.384651296795248e-01 -5.384651297057708e-01 2.62460e-11 9.95665e-10 2 7.512915618343301e-01 7.512915618612961e-01 2.69660e-11 1.65718e-09 3 1.213971679667254e+00 1.213971680133434e+00 4.66180e-10 5.82701e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.483679449778756e-01 3.483679451325154e-01 1.54640e-10 3.79339e-09 2 -2.485264812099951e+00 -2.485264812147260e+00 4.73084e-11 3.95535e-09 3 2.328718817022006e+00 2.328718816605305e+00 4.16700e-10 1.52154e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -7.751461172690807e-01 -7.751461171843957e-01 8.46849e-11 1.59390e-09 2 1.605501910451473e-01 1.605501914138799e-01 3.68733e-10 8.74441e-10 3 -6.708969706164102e-01 -6.708969701151623e-01 5.01248e-10 2.41133e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 2.646716597312747e-01 2.646716594574614e-01 2.73813e-10 8.84094e-11 2 -3.810901315979422e-01 -3.810901316279154e-01 2.99732e-11 8.08499e-10 3 -9.058399962143907e-01 -9.058399962313620e-01 1.69713e-11 4.73216e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -7.631243428874140e-02 -7.631243407049072e-02 2.18251e-10 9.36716e-10 2 -1.574165475444076e-01 -1.574165468073045e-01 7.37103e-10 6.47009e-10 3 1.657003466963247e-01 1.657003460964727e-01 5.99852e-10 6.27786e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -6.824971802366134e-01 -6.824971799851265e-01 2.51487e-10 1.62118e-09 2 5.198928651800216e-01 5.198928650767127e-01 1.03309e-10 5.62857e-10 3 6.132637413248551e-01 6.132637410058108e-01 3.19044e-10 3.14137e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -4.693704438728308e-01 -4.693704439444623e-01 7.16315e-11 2.13212e-10 2 3.890200478704251e-01 3.890200479693267e-01 9.89016e-11 2.95408e-10 3 -8.230028898735465e-01 -8.230028901546769e-01 2.81130e-10 2.27298e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 4.392923953092676e-01 4.392923953327617e-01 2.34941e-11 1.26934e-09 2 1.305841776051803e+00 1.305841776703396e+00 6.51593e-10 2.54842e-09 3 2.657845098279953e-02 2.657845187467879e-02 8.91879e-10 2.66110e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.273319218663845e+00 -1.273319218850235e+00 1.86390e-10 1.56343e-09 2 4.100727341085632e-01 4.100727350562041e-01 9.47641e-10 4.44918e-10 3 9.414292950121442e-01 9.414292943147150e-01 6.97429e-10 1.96299e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.653753995210988e+00 -1.653753995840178e+00 6.29190e-10 1.15159e-09 2 8.892974765923153e-01 8.892974762863934e-01 3.05922e-10 2.57577e-09 3 1.863350641103833e+00 1.863350641361875e+00 2.58041e-10 2.46819e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 8.257118839842499e-01 8.257118843167187e-01 3.32469e-10 1.29547e-09 2 1.156185700519097e+00 1.156185700199465e+00 3.19632e-10 3.33190e-09 3 -5.395874245564467e-01 -5.395874246667681e-01 1.10321e-10 1.27906e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.113659216763287e+00 1.113659217024753e+00 2.61466e-10 4.52161e-09 2 -1.148151681737047e+00 -1.148151682106475e+00 3.69428e-10 4.04377e-09 3 -1.104058205480010e+00 -1.104058205957383e+00 4.77373e-10 1.86207e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -7.855626019114983e-01 -7.855626020071553e-01 9.56570e-11 3.05862e-09 2 -1.833574753769484e+00 -1.833574753961287e+00 1.91803e-10 2.83220e-09 3 5.569864618308208e-01 5.569864619477199e-01 1.16899e-10 6.88730e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 2.465596639973034e-01 2.465596640531809e-01 5.58775e-11 1.78270e-09 2 7.504786287360242e-01 7.504786289690419e-01 2.33018e-10 1.27114e-10 3 -1.401792060037590e+00 -1.401792060025710e+00 1.18794e-11 1.15114e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 3.331671912144436e-01 3.331671911244700e-01 8.99736e-11 1.30916e-09 2 -1.228483013945600e+00 -1.228483013704873e+00 2.40727e-10 5.89524e-10 3 1.444587119352949e+00 1.444587119561694e+00 2.08745e-10 2.83940e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -6.390770455582452e-01 -6.390770457422972e-01 1.84052e-10 2.80837e-09 2 -8.178854840089246e-01 -8.178854842917808e-01 2.82856e-10 1.67460e-09 3 -3.082061283113672e-01 -3.082061281295030e-01 1.81864e-10 3.01219e-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 = ----------------------- = 3.35565e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al 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 -1.054933007468313e+00 2.11023e-10 2.70126e-09 2 -6.664842543357954e-01 -6.664842547439938e-01 4.08198e-10 9.42627e-09 3 -1.059559635389046e+00 -1.059559635746883e+00 3.57837e-10 9.32207e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.449581484317229e-01 -2.449581480909108e-01 3.40812e-10 2.88159e-09 2 7.918080807859956e-01 7.918080805258569e-01 2.60139e-10 6.01456e-09 3 -6.488800620254989e-01 -6.488800624527351e-01 4.27236e-10 2.11233e-08 * ----------------------------------------------------------------------------------------------------- 3 Al 1 3.103076189716548e+00 3.103076189098022e+00 6.18526e-10 7.29821e-09 2 -2.694021676971472e+00 -2.694021676818326e+00 1.53146e-10 4.46136e-09 3 -3.322383451635515e+00 -3.322383452028033e+00 3.92518e-10 9.48627e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.878962110635941e-01 -1.878962117565788e-01 6.92985e-10 6.85573e-08 * 2 1.286667267429247e+00 1.286667267627765e+00 1.98517e-10 3.86904e-09 3 1.423906102885381e-01 1.423906101641775e-01 1.24361e-10 2.63436e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.445531616556705e-01 -1.445531617495551e-01 9.38846e-11 5.68098e-09 2 1.885413598209196e-01 1.885413602131499e-01 3.92230e-10 1.68416e-09 3 -1.896424947170216e-01 -1.896424943330039e-01 3.84018e-10 1.35293e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 2.455290651659378e-01 2.455290649601706e-01 2.05767e-10 3.10056e-09 2 1.625577262622780e-03 1.625577450512498e-03 1.87890e-10 8.14386e-09 3 -1.827104987886496e-01 -1.827104995708806e-01 7.82231e-10 1.14674e-08 ----------------------------------------------------------------------------------------------------- 7 Al 1 3.429896903740411e-01 3.429896915823206e-01 1.20828e-09 4.14036e-09 2 2.965242114587545e-01 2.965242120225611e-01 5.63807e-10 6.43558e-09 3 -3.167905313204540e-01 -3.167905309106442e-01 4.09810e-10 4.61854e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 1.426561970310269e+00 1.426561967888825e+00 2.42144e-09 4.48602e-09 2 1.794492752785333e-01 1.794492759563019e-01 6.77769e-10 4.58890e-09 3 1.281237291833457e+00 1.281237292193232e+00 3.59775e-10 6.17508e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -2.952772222567586e+00 -2.952772222826767e+00 2.59181e-10 6.56068e-09 2 -2.851667775729513e+00 -2.851667776092761e+00 3.63248e-10 1.43779e-09 3 -1.916376080840767e+00 -1.916376079996703e+00 8.44063e-10 7.29143e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 2.427148076446050e+00 2.427148076717922e+00 2.71872e-10 1.11846e-07 * 2 1.813345710602012e+00 1.813345710051547e+00 5.50465e-10 8.61122e-09 3 -5.359503978709551e-01 -5.359503978986092e-01 2.76541e-11 2.88928e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 4.183661604222596e+00 4.183661604538600e+00 3.16004e-10 2.81612e-09 2 -6.253963835482490e+00 -6.253963836012375e+00 5.29885e-10 2.48474e-09 3 -1.435596925065075e+00 -1.435596925000139e+00 6.49358e-11 7.68972e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -4.147208276491311e+00 -4.147208276436638e+00 5.46727e-11 1.17339e-09 2 3.976386876880165e+00 3.976386876692904e+00 1.87260e-10 4.28389e-09 3 -7.612150319961735e-01 -7.612150321659239e-01 1.69750e-10 5.82278e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.047630102310340e+00 -1.047630102647102e+00 3.36762e-10 1.49045e-09 2 -1.339036864411053e+00 -1.339036863503929e+00 9.07125e-10 6.12825e-10 3 -1.678264995938559e-01 -1.678264989619124e-01 6.31943e-10 4.63578e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.578047679730044e+00 1.578047679876447e+00 1.46403e-10 1.08794e-09 2 1.156997501005247e+00 1.156997500904201e+00 1.01047e-10 2.56146e-09 3 -1.667280704940362e+00 -1.667280705313472e+00 3.73110e-10 6.67748e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.585736202373897e+00 2.585736202434975e+00 6.10787e-11 6.39517e-10 2 -3.837588116166304e+00 -3.837588116432870e+00 2.66566e-10 4.48413e-10 3 1.315095967086490e+00 1.315095967137377e+00 5.08871e-11 6.90800e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -4.473181384367496e+00 -4.473181384829424e+00 4.61927e-10 5.70868e-09 2 2.971524683480952e+00 2.971524683668693e+00 1.87741e-10 6.34023e-09 3 1.339654505154046e+00 1.339654505259758e+00 1.05712e-10 7.22831e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.937514950721057e+00 -2.937514950823969e+00 1.02912e-10 2.88293e-10 2 -1.400641151882388e+00 -1.400641152083764e+00 2.01376e-10 2.91446e-09 3 9.711406455479452e-01 9.711406453853756e-01 1.62570e-10 3.83828e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.212447452897056e+00 1.212447452298429e+00 5.98627e-10 7.56425e-09 2 4.331192528716099e+00 4.331192529339844e+00 6.23745e-10 3.71932e-09 3 2.680653326113972e+00 2.680653326405652e+00 2.91680e-10 6.79502e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.682009920632254e+00 2.682009920412935e+00 2.19320e-10 2.29812e-09 2 -1.805543555889106e+00 -1.805543556013018e+00 1.23912e-10 9.21001e-10 3 8.991600788886042e-01 8.991600787158602e-01 1.72744e-10 9.78433e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -2.029262067558377e+00 -2.029262066767084e+00 7.91294e-10 5.06784e-09 2 2.422656953283055e+00 2.422656953509766e+00 2.26711e-10 3.73554e-08 * 3 4.906364283933759e-01 4.906364285982575e-01 2.04882e-10 2.88128e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.141890316142929e-01 -9.141890331701463e-01 1.55585e-09 1.48572e-09 2 -1.477252557077799e+00 -1.477252557683745e+00 6.05945e-10 8.20470e-09 3 -1.152757742556582e+00 -1.152757738724643e+00 3.83194e-09 1.26781e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 4.620303421069095e-01 4.620303421261174e-01 1.92079e-11 2.93714e-09 2 -9.449797668502155e-01 -9.449797657244527e-01 1.12576e-09 1.98169e-09 3 -3.537814785470159e+00 -3.537814785496560e+00 2.64007e-11 3.88072e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.159673193716411e-01 -1.159673176931350e-01 1.67851e-09 1.44241e-08 2 1.929165425509025e-01 1.929165411367564e-01 1.41415e-09 3.88981e-09 3 -1.349069084066717e-01 -1.349069079681171e-01 4.38555e-10 3.05320e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 -1.683273258457304e+00 -1.683273263262696e+00 4.80539e-09 3.03044e-09 2 6.868059588257766e-01 6.868059649809937e-01 6.15522e-09 7.90483e-09 3 9.927081495538891e-01 9.927081492266898e-01 3.27199e-10 3.47028e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.750847936943856e+00 -1.750847937154947e+00 2.11091e-10 3.13206e-09 2 -4.990266381349620e-01 -4.990266373328903e-01 8.02072e-10 1.46927e-09 3 3.430943951079438e-01 3.430943953997667e-01 2.91823e-10 4.14038e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 2.174551648070514e+00 2.174551648451253e+00 3.80739e-10 6.70434e-09 2 3.171754674321749e+00 3.171754674427563e+00 1.05814e-10 5.19478e-09 3 2.368462496392922e+00 2.368462496353500e+00 3.94218e-11 1.98370e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 7.970754349676492e-01 7.970754346805037e-01 2.87146e-10 1.82508e-09 2 -4.520470635467039e+00 -4.520470636071659e+00 6.04619e-10 2.01041e-09 3 3.235492040214125e-01 3.235492050781874e-01 1.05677e-09 4.35758e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -2.172833619403746e+00 -2.172833619576321e+00 1.72575e-10 1.34466e-09 2 2.012308443280924e+00 2.012308443346359e+00 6.54343e-11 1.28692e-09 3 6.531280951534997e-01 6.531280952368852e-01 8.33855e-11 5.22302e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 8.361530713737841e-01 8.361530716816920e-01 3.07908e-10 8.42872e-09 2 -1.315471536068447e+00 -1.315471535900816e+00 1.67631e-10 2.77974e-09 3 7.032713318515235e-01 7.032713320029480e-01 1.51425e-10 9.20132e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -4.568568983114651e-01 -4.568568977706592e-01 5.40806e-10 1.10082e-09 2 -7.867064826117155e-01 -7.867064826307869e-01 1.90714e-11 1.46519e-09 3 2.893381700849662e-01 2.893381696858696e-01 3.99097e-10 1.15434e-08 ----------------------------------------------------------------------------------------------------- 31 Al 1 1.760086590089254e-01 1.760086595615526e-01 5.52627e-10 2.43638e-09 2 2.880617009778562e+00 2.880617009948153e+00 1.69591e-10 6.27301e-09 3 1.661098835320973e+00 1.661098835635113e+00 3.14139e-10 9.59306e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 2.080850589130276e+00 2.080850589087768e+00 4.25087e-11 2.52298e-09 2 2.031732192316785e+00 2.031732192593479e+00 2.76694e-10 5.46958e-10 3 5.750722198232264e-01 5.750722218667926e-01 2.04357e-09 3.75143e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 1.15583e-07 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.15583e-07 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 1.15583e-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.