!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 4.03330135345459 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 6.825614015434367e-01 6.825613993815393e-01 2.16190e-09 4.03351e-09 2 3.412490162776753e-01 3.412490140947853e-01 2.18289e-09 3.04816e-09 3 3.577378401768702e-01 3.577378392422582e-01 9.34612e-10 3.16165e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -5.230807039850828e-01 -5.230807027806260e-01 1.20446e-09 8.18012e-09 2 4.422264599416710e-01 4.422264613566650e-01 1.41499e-09 6.59383e-09 3 8.941169538606629e-01 8.941169543600218e-01 4.99359e-10 5.73487e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 5.940235223681704e-02 5.940235202661986e-02 2.10197e-10 3.41186e-09 2 5.090774520179934e-01 5.090774534765707e-01 1.45858e-09 1.86075e-09 3 -3.844547362349185e-01 -3.844547348504633e-01 1.38446e-09 3.92477e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 9.754624724221702e-01 9.754624706245247e-01 1.79765e-09 5.35851e-09 2 1.252127323183916e-01 1.252127317909781e-01 5.27414e-10 3.85034e-09 3 2.394691036868603e-01 2.394691031433133e-01 5.43547e-10 8.71873e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 1.198461809479497e-01 1.198461804339258e-01 5.14024e-10 6.44644e-09 2 3.201587361379792e-01 3.201587361823923e-01 4.44131e-11 4.46962e-08 * 3 4.224168548855827e-01 4.224168548540365e-01 3.15462e-11 4.51128e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.489620171109752e-01 -8.489620162587238e-01 8.52251e-10 5.59091e-09 2 3.060915073235739e-01 3.060915075071046e-01 1.83531e-10 3.41208e-09 3 8.623798010249994e-01 8.623798013982246e-01 3.73225e-10 4.66923e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 9.461881460139162e-01 9.461881464288946e-01 4.14978e-10 5.65622e-09 2 -1.471265483296527e+00 -1.471265483590088e+00 2.93561e-10 2.61143e-09 3 -2.225104438602249e+00 -2.225104439495398e+00 8.93150e-10 9.39415e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.867021132657463e+00 -1.867021131944463e+00 7.12999e-10 5.36902e-10 2 -9.952629599471244e-01 -9.952629611559077e-01 1.20878e-09 3.89084e-09 3 -9.919674202625780e-01 -9.919674205983789e-01 3.35801e-10 2.04587e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 8.373514756340876e-02 8.373514743415762e-02 1.29251e-10 2.56611e-09 2 -5.700001614639609e-01 -5.700001620121613e-01 5.48200e-10 1.42453e-09 3 1.121543050413036e-01 1.121543053896615e-01 3.48358e-10 2.42156e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -3.240816697353581e-01 -3.240816704725799e-01 7.37222e-10 6.25180e-09 2 6.448085118502081e-02 6.448085310999671e-02 1.92498e-09 2.42222e-09 3 -1.046726132300413e-01 -1.046726120571949e-01 1.17285e-09 4.87238e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 -5.636679773485418e-01 -5.636679820294964e-01 4.68095e-09 7.33189e-09 2 -5.687231277968942e-01 -5.687231241259740e-01 3.67092e-09 7.48920e-09 3 1.088395059113974e+00 1.088395059687495e+00 5.73521e-10 2.59205e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 6.976682733532483e-01 6.976682749716671e-01 1.61842e-09 5.23481e-09 2 -2.523889471245995e-01 -2.523889473941793e-01 2.69580e-10 1.94852e-08 * 3 1.888826445256767e-01 1.888826375474857e-01 6.97819e-09 3.83961e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -3.644636231603929e-01 -3.644636198817735e-01 3.27862e-09 2.41102e-08 * 2 -8.152257310383694e-01 -8.152257306070004e-01 4.31369e-10 1.95144e-09 3 -1.657105721490810e+00 -1.657105724032006e+00 2.54120e-09 6.52631e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -6.056610235593262e-01 -6.056610236444282e-01 8.51020e-11 3.64183e-10 2 -5.352153125248416e-01 -5.352153124921543e-01 3.26873e-11 4.16144e-09 3 7.679482179767797e-01 7.679482179215653e-01 5.52144e-11 1.16044e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.053730959763805e+00 2.053730960525856e+00 7.62051e-10 2.92643e-09 2 7.696012885562931e-01 7.696012889992898e-01 4.42997e-10 1.00702e-09 3 1.288094950351589e-01 1.288094942573227e-01 7.77836e-10 2.86203e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 8.250207373337334e-01 8.250207374531232e-01 1.19390e-10 4.43163e-09 2 7.280998581548404e-01 7.280998576142416e-01 5.40599e-10 1.01428e-08 3 6.023904874542407e-01 6.023904862105833e-01 1.24366e-09 7.20827e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 5.041239410364841e-01 5.041239407651418e-01 2.71342e-10 1.13192e-09 2 6.524880005284643e-01 6.524880000548088e-01 4.73656e-10 3.63370e-09 3 -2.957458354343243e-01 -2.957458353158489e-01 1.18475e-10 8.88737e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -7.973955666490838e-01 -7.973955635390030e-01 3.11008e-09 3.22097e-09 2 4.213570985339185e-01 4.213570982332425e-01 3.00676e-10 5.93412e-10 3 6.875510092854678e-01 6.875510083979006e-01 8.87567e-10 8.28702e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 3.002210127475804e-01 3.002210131302998e-01 3.82719e-10 2.41124e-09 2 5.795032405785333e-01 5.795032406648440e-01 8.63107e-11 1.57899e-09 3 -5.165782128473144e-01 -5.165782129680183e-01 1.20704e-10 6.25534e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 7.694712580522410e-01 7.694712573830162e-01 6.69225e-10 1.64639e-08 2 3.339176379415306e-01 3.339176373043281e-01 6.37203e-10 2.39715e-09 3 -7.125043453326841e-01 -7.125043452243965e-01 1.08288e-10 2.24516e-08 * ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.297117620595530e+00 -1.297117621014173e+00 4.18643e-10 1.87624e-09 2 2.216250601971230e-01 2.216250610410603e-01 8.43937e-10 1.16177e-09 3 1.293558600429040e+00 1.293558599179182e+00 1.24986e-09 3.86674e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.857124950000619e-01 1.857124947550237e-01 2.45038e-10 3.62689e-08 * 2 1.556406103793630e+00 1.556406104091722e+00 2.98092e-10 5.76127e-09 3 1.809231720591518e+00 1.809231720841104e+00 2.49585e-10 3.35733e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -7.032513338536387e-01 -7.032513339096809e-01 5.60422e-11 4.11713e-09 2 5.240248012016430e-01 5.240248006764927e-01 5.25150e-10 1.38964e-09 3 -5.200303338765182e-01 -5.200303338260280e-01 5.04902e-11 6.90605e-08 * ----------------------------------------------------------------------------------------------------- 24 Al 1 3.495696895672075e-01 3.495696892916009e-01 2.75607e-10 1.86946e-09 2 4.896828721487831e-02 4.896828726017999e-02 4.53017e-11 5.54210e-09 3 -9.663936515809531e-01 -9.663936510855152e-01 4.95438e-10 7.78956e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 7.060788557837949e-01 7.060788562714135e-01 4.87619e-10 1.51441e-09 2 -3.499193207187171e-01 -3.499193200365230e-01 6.82194e-10 3.14810e-09 3 1.051461977103073e-01 1.051461979605796e-01 2.50272e-10 3.08833e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -7.926223123737346e-01 -7.926223129995115e-01 6.25777e-10 2.39559e-09 2 6.698835525495188e-02 6.698835697062520e-02 1.71567e-09 7.61975e-09 3 -7.235208766742993e-01 -7.235208751293902e-01 1.54491e-09 8.79241e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 8.691772233052296e-01 8.691772250535204e-01 1.74829e-09 8.18606e-10 2 -2.241929772241264e+00 -2.241929772100573e+00 1.40691e-10 2.96154e-09 3 -1.854617382521666e-01 -1.854617400128770e-01 1.76071e-09 3.46670e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -6.803935157268383e-01 -6.803935144003131e-01 1.32653e-09 2.69029e-09 2 7.704912420355718e-01 7.704912422022763e-01 1.66704e-10 1.74228e-09 3 -4.610685287245220e-01 -4.610685291971079e-01 4.72586e-10 2.78984e-08 * ----------------------------------------------------------------------------------------------------- 29 Al 1 -3.103719139127458e-01 -3.103719136832470e-01 2.29499e-10 6.02398e-08 * 2 -5.390919731647128e-01 -5.390919744879048e-01 1.32319e-09 4.38402e-09 3 8.319699338319196e-01 8.319699339933708e-01 1.61451e-10 8.55201e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -5.069110420788705e-01 -5.069110434893801e-01 1.41051e-09 1.47377e-09 2 7.167666083307418e-02 7.167666114566000e-02 3.12586e-10 4.68020e-09 3 2.821096219456568e-02 2.821096132777709e-02 8.66789e-10 1.61920e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -3.157475840806887e-01 -3.157475842061352e-01 1.25446e-10 4.19656e-10 2 -5.891032934968586e-01 -5.891032935619881e-01 6.51295e-11 9.56422e-09 3 -5.579837926993353e-01 -5.579837922105969e-01 4.88738e-10 7.00163e-08 * ----------------------------------------------------------------------------------------------------- 32 Al 1 3.727788901571859e-01 3.727788886182100e-01 1.53898e-09 4.20801e-09 2 7.448169278711125e-02 7.448169281780803e-02 3.06968e-11 2.06819e-09 3 -1.177769415822138e-01 -1.177769430019381e-01 1.41972e-09 1.82756e-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 discontinuities. Maximum error obtained for particle = 12, direction = 3: |F_model - F_numer| error = ----------------------- = 3.69446e-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 = 3.6584033966064453 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.158718457528152e+00 1.158718457401908e+00 1.26243e-10 4.62473e-10 2 6.707906428345338e-01 6.707906428191351e-01 1.53987e-11 2.48707e-09 3 7.415249003341544e-01 7.415249000575286e-01 2.76626e-10 2.08861e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.725995481625566e+00 -1.725995482615181e+00 9.89615e-10 3.91088e-09 2 -2.620398407682389e+00 -2.620398407553618e+00 1.28771e-10 8.37656e-10 3 -1.592115574779949e+00 -1.592115574483948e+00 2.96001e-10 1.48342e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 9.482669394942902e-01 9.482669395467813e-01 5.24911e-11 1.47146e-09 2 2.598000461960174e-01 2.598000452019593e-01 9.94058e-10 3.63772e-09 3 -1.455589526076221e+00 -1.455589525159465e+00 9.16756e-10 3.05153e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -4.431646315232952e-01 -4.431646315784842e-01 5.51891e-11 7.26360e-09 2 -6.199668372012362e-01 -6.199668371660501e-01 3.51862e-11 3.23873e-09 3 9.080174423790990e-01 9.080174424310409e-01 5.19419e-11 1.72117e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.763238629935553e-01 -1.763238628746635e-01 1.18892e-10 6.05342e-10 2 7.230354646682096e-01 7.230354645199513e-01 1.48258e-10 1.17124e-09 3 9.156693146851976e-01 9.156693146568816e-01 2.83160e-11 6.70825e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -8.041193638835570e-01 -8.041193639296109e-01 4.60539e-11 4.11683e-09 2 1.627487831612253e-01 1.627487829407566e-01 2.20469e-10 3.07862e-09 3 7.439647077462522e-01 7.439647079658576e-01 2.19605e-10 2.48454e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -4.472320492256169e-01 -4.472320492304699e-01 4.85301e-12 1.59360e-09 2 2.201860525446311e-02 2.201860536385552e-02 1.09392e-10 1.96066e-09 3 -1.276710777718714e+00 -1.276710778466972e+00 7.48259e-10 1.33854e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 3.568385626964774e+00 3.568385626327707e+00 6.37067e-10 3.85613e-09 2 -3.148768187457662e+00 -3.148768186693586e+00 7.64075e-10 2.39388e-09 3 1.093021975836363e+00 1.093021975865199e+00 2.88356e-11 2.36206e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 3.253839966030801e-01 3.253839967080888e-01 1.05009e-10 1.47588e-09 2 9.405107440026501e-01 9.405107438827033e-01 1.19947e-10 6.61152e-09 3 2.122522939590135e-01 2.122522939744101e-01 1.53967e-11 3.61692e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.683014450801388e-01 -1.683014451760450e-01 9.59061e-11 3.52023e-09 2 -6.744929204347041e-01 -6.744929205227743e-01 8.80702e-11 1.73140e-09 3 1.138816925731327e+00 1.138816925693666e+00 3.76614e-11 3.90409e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.511303195979109e+00 -1.511303195328627e+00 6.50481e-10 8.74721e-10 2 4.044298437679725e+00 4.044298437938084e+00 2.58359e-10 2.95734e-09 3 -2.322863021938855e+00 -2.322863021347172e+00 5.91682e-10 3.86674e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 9.942728538261696e-01 9.942728556986214e-01 1.87245e-09 2.34082e-10 2 -3.951574983175054e-01 -3.951574986818484e-01 3.64343e-10 3.66978e-09 3 -5.368361291702600e-01 -5.368361292672266e-01 9.69665e-11 2.42952e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.706101168049506e+00 1.706101168686569e+00 6.37063e-10 1.25123e-09 2 2.279268349032732e+00 2.279268349628640e+00 5.95908e-10 2.88949e-09 3 -8.754405859392125e-01 -8.754405852910856e-01 6.48127e-10 4.92374e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -5.243337435345422e-01 -5.243337436023618e-01 6.78196e-11 1.66747e-09 2 -3.417919755034467e-01 -3.417919752599053e-01 2.43541e-10 3.24350e-09 3 -7.855852352516569e-02 -7.855852374198571e-02 2.16820e-10 6.78403e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 5.157015185845796e-01 5.157015183787234e-01 2.05856e-10 9.36790e-10 2 -7.819785769119516e-01 -7.819785771597445e-01 2.47793e-10 1.95021e-09 3 4.502119597347089e-01 4.502119595957406e-01 1.38968e-10 3.75338e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -9.398257649148245e-02 -9.398257651345288e-02 2.19704e-11 4.82960e-09 2 1.199318773444974e+00 1.199318772760056e+00 6.84917e-10 9.48754e-09 * 3 -1.466568259161002e+00 -1.466568259164362e+00 3.36020e-12 2.20799e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -5.384651296795429e-01 -5.384651297425018e-01 6.29590e-11 2.54408e-09 2 7.512915618343273e-01 7.512915611439978e-01 6.90330e-10 1.60535e-09 3 1.213971679667269e+00 1.213971679237480e+00 4.29789e-10 1.50367e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.483679449778720e-01 3.483679452738723e-01 2.96000e-10 1.50083e-09 2 -2.485264812099968e+00 -2.485264811737061e+00 3.62907e-10 1.22065e-08 * 3 2.328718817022034e+00 2.328718816743095e+00 2.78940e-10 8.84145e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -7.751461172690797e-01 -7.751461172906855e-01 2.16058e-11 1.45684e-10 2 1.605501910451516e-01 1.605501909967241e-01 4.84275e-11 5.87534e-09 3 -6.708969706164140e-01 -6.708969717746086e-01 1.15819e-09 2.20260e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 2.646716597312895e-01 2.646716596320462e-01 9.92433e-11 6.27809e-10 2 -3.810901315979305e-01 -3.810901316285896e-01 3.06591e-11 1.73356e-09 3 -9.058399962143946e-01 -9.058399960122525e-01 2.02142e-10 2.64499e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -7.631243428874557e-02 -7.631243415652679e-02 1.32219e-10 1.23867e-09 2 -1.574165475444089e-01 -1.574165476390210e-01 9.46120e-11 3.95887e-10 3 1.657003466963257e-01 1.657003471973510e-01 5.01025e-10 1.92070e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -6.824971802366148e-01 -6.824971803590223e-01 1.22408e-10 3.42904e-10 2 5.198928651800045e-01 5.198928653149405e-01 1.34936e-10 6.77441e-09 3 6.132637413248495e-01 6.132637413571179e-01 3.22684e-11 8.26204e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -4.693704438728252e-01 -4.693704431316362e-01 7.41189e-10 3.03406e-09 2 3.890200478704214e-01 3.890200479447355e-01 7.43141e-11 4.03310e-10 3 -8.230028898735475e-01 -8.230028897481065e-01 1.25441e-10 3.80020e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 4.392923953092561e-01 4.392923958212013e-01 5.11945e-10 5.91479e-09 2 1.305841776051808e+00 1.305841775944977e+00 1.06832e-10 1.84366e-09 3 2.657845098280336e-02 2.657845135888873e-02 3.76085e-10 6.79037e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.273319218663842e+00 -1.273319218749489e+00 8.56470e-11 1.42737e-09 2 4.100727341085562e-01 4.100727339576885e-01 1.50868e-10 1.94739e-09 3 9.414292950121567e-01 9.414292953303112e-01 3.18155e-10 2.33034e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.653753995210971e+00 -1.653753996041940e+00 8.30970e-10 1.07267e-09 2 8.892974765923231e-01 8.892974764318775e-01 1.60446e-10 7.48141e-10 3 1.863350641103843e+00 1.863350641060552e+00 4.32907e-11 1.57384e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 8.257118839842360e-01 8.257118836026812e-01 3.81555e-10 3.03581e-09 2 1.156185700519086e+00 1.156185700602561e+00 8.34752e-11 1.41023e-09 3 -5.395874245564560e-01 -5.395874248012497e-01 2.44794e-10 5.55385e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.113659216763287e+00 1.113659216181887e+00 5.81400e-10 2.90819e-09 2 -1.148151681737050e+00 -1.148151681664981e+00 7.20690e-11 5.08436e-10 3 -1.104058205480011e+00 -1.104058205588530e+00 1.08519e-10 8.27009e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -7.855626019115494e-01 -7.855626022928025e-01 3.81253e-10 1.47083e-09 2 -1.833574753769461e+00 -1.833574753734880e+00 3.45812e-11 2.38424e-09 3 5.569864618307678e-01 5.569864617631439e-01 6.76239e-11 1.02564e-08 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 2.465596639973069e-01 2.465596635354924e-01 4.61815e-10 1.01583e-09 2 7.504786287360280e-01 7.504786288409258e-01 1.04898e-10 4.75188e-11 3 -1.401792060037590e+00 -1.401792060048468e+00 1.08782e-11 1.68606e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 3.331671912144819e-01 3.331671914437165e-01 2.29235e-10 1.65429e-09 2 -1.228483013945601e+00 -1.228483013923741e+00 2.18603e-11 8.67917e-10 3 1.444587119352992e+00 1.444587120164034e+00 8.11041e-10 2.77863e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -6.390770455582506e-01 -6.390770461449962e-01 5.86746e-10 1.06906e-09 2 -8.178854840089228e-01 -8.178854843407029e-01 3.31780e-10 4.93726e-09 3 -3.082061283113652e-01 -3.082061282694687e-01 4.18964e-11 6.83848e-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 discontinuities. Maximum error obtained for particle = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 1.41500e-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 = 3.701732672152139 | (Configuration in file "config-AlFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -1.451920798798878e+00 -1.451920798471965e+00 3.26912e-10 1.75264e-09 2 -7.055878146598674e-01 -7.055878143596990e-01 3.00168e-10 7.42737e-10 3 -2.472107872812064e+00 -2.472107873222927e+00 4.10863e-10 2.51417e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.875512341941516e+00 -2.875512342593104e+00 6.51588e-10 1.91790e-09 2 1.455536533065733e+00 1.455536533455309e+00 3.89576e-10 1.27816e-09 3 -2.049282371670428e+00 -2.049282372118939e+00 4.48511e-10 6.41750e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.733815989796666e+00 2.733815989762346e+00 3.43201e-11 7.25973e-09 2 -3.770461503913324e-01 -3.770461506587777e-01 2.67445e-10 2.16470e-09 3 2.846132742573174e+00 2.846132742845581e+00 2.72407e-10 1.59715e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 3.779926431424458e-01 3.779926450035501e-01 1.86110e-09 5.05529e-08 * 2 1.886314218685607e+00 1.886314218442417e+00 2.43190e-10 2.20614e-09 3 1.219572766296389e+00 1.219572765841352e+00 4.55037e-10 4.62072e-08 * ----------------------------------------------------------------------------------------------------- 5 Al 1 5.755678021340512e-01 5.755678018094773e-01 3.24574e-10 7.53730e-10 2 -7.118063085031393e-01 -7.118063085629127e-01 5.97734e-11 1.21475e-09 3 -9.496763628964877e-02 -9.496763648524641e-02 1.95598e-10 3.95809e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -5.594028498292859e-01 -5.594028496744992e-01 1.54787e-10 2.25382e-09 2 1.287373971501901e-01 1.287373971173371e-01 3.28529e-11 3.44969e-09 3 8.254349122367580e-01 8.254349124076134e-01 1.70855e-10 3.36652e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 -3.736193580388654e-01 -3.736193591267113e-01 1.08785e-09 3.18242e-09 2 1.123429991639254e+00 1.123429991589434e+00 4.98201e-11 9.63627e-10 3 6.112019697518293e-01 6.112019694254274e-01 3.26402e-10 2.41556e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.952010730741965e+00 1.952010730478599e+00 2.63366e-10 1.77959e-09 2 -3.695378210067205e-01 -3.695378206302508e-01 3.76470e-10 1.73498e-09 3 3.020677048864469e+00 3.020677049579743e+00 7.15274e-10 2.43086e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -2.626765391228174e-02 -2.626765411883624e-02 2.06555e-10 5.96922e-09 2 -1.001395899406097e+00 -1.001395899759611e+00 3.53513e-10 1.68110e-09 3 -1.140969045299261e+00 -1.140969045635186e+00 3.35925e-10 7.09341e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -5.220753546663773e-02 -5.220753548446069e-02 1.78230e-11 2.17991e-09 2 -5.202104946068372e-01 -5.202104939192066e-01 6.87631e-10 9.78873e-09 3 5.138717667063863e-01 5.138717664270895e-01 2.79297e-10 4.75230e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 1.359163046428778e+00 1.359163045998476e+00 4.30302e-10 1.76201e-09 2 -8.587057284438281e-01 -8.587057283888003e-01 5.50278e-11 5.75676e-09 3 1.163965822082249e+00 1.163965823084335e+00 1.00209e-09 2.03737e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.982649008406804e-01 1.982648999064356e-01 9.34245e-10 1.42120e-09 2 9.199157902831090e-01 9.199157902412927e-01 4.18163e-11 1.76051e-09 3 7.283934829394257e-01 7.283934831565753e-01 2.17150e-10 5.10180e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 8.452667087493495e-01 8.452667076140667e-01 1.13528e-09 2.92491e-09 2 1.157799418326479e+00 1.157799419610539e+00 1.28406e-09 3.17780e-09 3 6.797570920566253e-01 6.797570921257825e-01 6.91572e-11 5.57487e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -9.428768593324867e-01 -9.428768595257211e-01 1.93234e-10 1.79525e-09 2 -7.909848729958113e-01 -7.909848723167122e-01 6.79099e-10 1.96843e-09 3 8.907877603182939e-01 8.907877608623848e-01 5.44091e-10 2.16194e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -1.212811532465618e+00 -1.212811531296421e+00 1.16920e-09 4.82600e-09 2 9.058567394745420e-01 9.058567395212419e-01 4.66999e-11 4.32266e-09 3 -9.803041757566020e-01 -9.803041756473483e-01 1.09254e-10 7.66664e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.741593682916266e-01 4.741593684361332e-01 1.44507e-10 7.67566e-10 2 -6.441047932055061e-01 -6.441047931025702e-01 1.02936e-10 1.75170e-09 3 -8.051868027220526e-01 -8.051868023301517e-01 3.91901e-10 2.21760e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 3.551179995783401e-01 3.551179992897642e-01 2.88576e-10 4.36292e-09 2 6.820121697888449e-01 6.820121699146864e-01 1.25841e-10 1.41234e-09 3 7.117515987406077e-01 7.117515986796998e-01 6.09078e-11 1.98284e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -4.439281710689930e-01 -4.439281714299376e-01 3.60945e-10 2.00170e-09 2 -3.186437393823201e+00 -3.186437393562386e+00 2.60815e-10 1.49890e-09 3 -2.853589339334004e+00 -2.853589338977587e+00 3.56417e-10 2.75271e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -3.316781826097847e-01 -3.316781826002381e-01 9.54653e-12 2.43383e-09 2 6.495473327803132e-01 6.495473328027970e-01 2.24838e-11 7.86581e-10 3 -6.859427309210663e-01 -6.859427321872128e-01 1.26615e-09 2.37923e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 6.520838294426371e-01 6.520838295027462e-01 6.01091e-11 3.56730e-09 2 -3.868794240331412e-01 -3.868794220179143e-01 2.01523e-09 5.23129e-09 3 -9.814583563394534e-01 -9.814583571361774e-01 7.96724e-10 1.35872e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.330052380619643e+00 -1.330052380661095e+00 4.14513e-11 3.17426e-09 2 8.635899074020639e-01 8.635899074234239e-01 2.13600e-11 4.73818e-09 3 -1.083884308933929e+00 -1.083884309618107e+00 6.84178e-10 1.94539e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -1.097531400093943e+00 -1.097531400187704e+00 9.37610e-11 9.91189e-10 2 -7.738581705242582e-01 -7.738581704242550e-01 1.00003e-10 5.57909e-09 3 7.968669592068794e-01 7.968669594091404e-01 2.02261e-10 4.41393e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 2.267318517425527e-01 2.267318525900404e-01 8.47488e-10 1.63134e-09 2 6.728383638075800e-01 6.728383635792123e-01 2.28368e-10 2.01597e-09 3 -1.478818954357704e-01 -1.478818957101129e-01 2.74343e-10 3.04480e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 8.079293929283687e-01 8.079293936551112e-01 7.26742e-10 2.83721e-09 2 3.382941548036349e-01 3.382941548471906e-01 4.35557e-11 8.05752e-10 3 -1.065499011168568e+00 -1.065499010753791e+00 4.14776e-10 1.25987e-08 * ----------------------------------------------------------------------------------------------------- 25 Al 1 -6.861743307885541e-01 -6.861743306399789e-01 1.48575e-10 3.34689e-09 2 -1.043763634234839e+00 -1.043763633907205e+00 3.27634e-10 2.65292e-09 3 -8.130731703312745e-01 -8.130731677063807e-01 2.62489e-09 1.11680e-08 ----------------------------------------------------------------------------------------------------- 26 Al 1 1.164767362771450e+00 1.164767359961944e+00 2.80951e-09 2.14402e-09 2 7.819683582271882e-01 7.819683594791761e-01 1.25199e-09 5.14101e-09 3 -9.969097323717899e-01 -9.969097322837691e-01 8.80208e-11 1.03796e-08 ----------------------------------------------------------------------------------------------------- 27 Al 1 7.143431163772421e-01 7.143431166915357e-01 3.14294e-10 4.39612e-09 2 2.061714623238925e+00 2.061714623873522e+00 6.34597e-10 2.99170e-09 3 3.280559444014362e+00 3.280559444971052e+00 9.56690e-10 9.87318e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -3.794992871110276e-01 -3.794992874327292e-01 3.21702e-10 1.82383e-09 2 -2.843090092566398e-01 -2.843090093163718e-01 5.97320e-11 1.39074e-09 3 4.348003950042770e-01 4.348003943668238e-01 6.37453e-10 3.57280e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 1.132222768390006e+00 1.132222769859794e+00 1.46979e-09 2.46999e-09 2 -6.747313794513458e-01 -6.747313802321175e-01 7.80772e-10 6.36638e-09 3 2.671860118678127e-01 2.671860116050230e-01 2.62790e-10 2.85495e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -3.414129238307414e-01 -3.414129237578661e-01 7.28753e-11 4.94579e-09 2 -2.577140471489215e-01 -2.577140456598286e-01 1.48909e-09 2.18112e-09 3 -6.178964403519803e-01 -6.178964415063110e-01 1.15433e-09 1.86319e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -6.665365300161400e-01 -6.665365300575863e-01 4.14463e-11 1.16324e-09 2 -6.030073979125384e-01 -6.030073987827202e-01 8.70182e-10 6.08958e-10 3 -3.306323919013091e-01 -3.306323913924066e-01 5.08902e-10 3.84703e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 -7.980053754317606e-01 -7.980053772466099e-01 1.81485e-09 2.30801e-09 2 -4.374746590694396e-01 -4.374746591786974e-01 1.09258e-10 5.16837e-09 3 -8.713744910203371e-01 -8.713744896436009e-01 1.37674e-09 1.07231e-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 discontinuities. Maximum error obtained for particle = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 7.86345e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.69446e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 3.69446e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.