!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_EDIP_JiangMorganSzlufarska_2012_SiC__SM_435704953434_000 Supported species : C Si 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 = C | a0 = 2.905337333679199 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 6.824787398707551e+00 6.824787398718981e+00 1.14300e-11 5.50289e-11 2 9.307021081519968e+00 9.307021081520141e+00 1.72307e-13 1.45963e-10 3 1.601035185503871e+01 1.601035185501062e+01 2.80878e-11 1.61663e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 3.586395816621213e+00 3.586395816610825e+00 1.03881e-11 1.79108e-09 * 2 -6.074770752159506e+00 -6.074770752152374e+00 7.13207e-12 1.09480e-09 3 8.509463058309408e-01 8.509463058298812e-01 1.05960e-12 3.22536e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -5.742993049261268e+00 -5.742993049239829e+00 2.14389e-11 1.99570e-09 * 2 8.767499748317595e-01 8.767499748270059e-01 4.75364e-12 1.67484e-10 3 -1.032678854047980e+01 -1.032678854047842e+01 1.38378e-12 1.28409e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -5.599166632642809e-01 -5.599166632630631e-01 1.21780e-12 1.66538e-09 * 2 -1.086736017792037e+01 -1.086736017785080e+01 6.95710e-11 2.87130e-10 3 -8.823995807915862e+00 -8.823995807933853e+00 1.79909e-11 1.58819e-09 * ----------------------------------------------------------------------------------------------------- 5 C 1 -1.298703149462261e+01 -1.298703149462344e+01 8.27782e-13 2.66259e-09 * 2 4.841448738920246e+00 4.841448738943524e+00 2.32783e-11 1.14348e-10 3 7.650592948640579e+00 7.650592948686819e+00 4.62403e-11 7.41992e-09 * ----------------------------------------------------------------------------------------------------- 6 C 1 -1.039182469146679e+00 -1.039182469128156e+00 1.85230e-11 1.21063e-11 2 -5.092600654583576e+00 -5.092600654572649e+00 1.09273e-11 2.48344e-11 3 8.352725521195691e+00 8.352725521190546e+00 5.14433e-12 7.28342e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -3.694803911238330e+00 -3.694803911219942e+00 1.83880e-11 2.66297e-10 2 7.449526061008029e+00 7.449526061010692e+00 2.66276e-12 2.28846e-10 3 -4.085837294044517e+00 -4.085837294021169e+00 2.33484e-11 2.57930e-09 * ----------------------------------------------------------------------------------------------------- 8 C 1 8.795673961509584e+00 8.795673961560968e+00 5.13847e-11 8.99952e-09 * 2 -8.384335398831794e+00 -8.384335398844364e+00 1.25695e-11 2.56297e-09 * 3 -8.933686562009830e-01 -8.933686562191875e-01 1.82044e-11 3.30300e-08 * ----------------------------------------------------------------------------------------------------- 9 C 1 6.437679115965036e+00 6.437679115965212e+00 1.75859e-13 3.82503e-11 2 1.173184447399650e+01 1.173184447398231e+01 1.41895e-11 2.79899e-10 3 1.128900290733100e+01 1.128900290729863e+01 3.23652e-11 5.95364e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -7.726012414966131e+00 -7.726012414976480e+00 1.03491e-11 9.92317e-11 2 -7.007147564571260e+00 -7.007147564556576e+00 1.46834e-11 2.72280e-11 3 4.014199252396648e+00 4.014199252396840e+00 1.91847e-13 5.16476e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -1.559297046733333e+01 -1.559297046728942e+01 4.39186e-11 3.10134e-10 2 4.280813678138150e-01 4.280813678219831e-01 8.16808e-12 1.59266e-08 * 3 -9.925132512519838e+00 -9.925132512466725e+00 5.31131e-11 1.61581e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 4.158803728093484e+00 4.158803728090387e+00 3.09708e-12 1.44693e-10 2 -9.055105409221650e+00 -9.055105409209844e+00 1.18057e-11 2.02581e-10 3 -5.149383246424023e+00 -5.149383246441249e+00 1.72262e-11 9.36442e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 1.632691748251519e+00 1.632691748243254e+00 8.26494e-12 9.72600e-12 2 2.617989948519746e+00 2.617989948507726e+00 1.20202e-11 4.51048e-11 3 -1.002874538097934e+01 -1.002874538097788e+01 1.45839e-12 7.86482e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 -4.565496008276305e+00 -4.565496008268304e+00 8.00071e-12 2.43032e-11 2 -8.023279030225943e+00 -8.023279030226645e+00 7.01661e-13 4.78142e-11 3 3.920618300704095e+00 3.920618300699425e+00 4.66960e-12 5.25548e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 9.275119485234525e+00 9.275119485267453e+00 3.29283e-11 6.69704e-11 2 -9.457597411889218e-01 -9.457597411462985e-01 4.26233e-11 1.59330e-10 3 -6.995823281951733e+00 -6.995823281930226e+00 2.15072e-11 4.26619e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 1.454549973550763e+00 1.454549973589918e+00 3.91553e-11 2.12170e-11 2 3.002769175518960e+00 3.002769175538289e+00 1.93285e-11 1.39284e-10 3 -1.317468989628753e+01 -1.317468989628497e+01 2.56861e-12 6.96534e-09 * ----------------------------------------------------------------------------------------------------- 17 C 1 1.768007971685003e+01 1.768007971684186e+01 8.17124e-12 1.48393e-10 2 8.903414397527577e+00 8.903414397526348e+00 1.22924e-12 9.22409e-11 3 5.945616029033414e+00 5.945616029033028e+00 3.86358e-13 1.15334e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 -7.094713336566270e+00 -7.094713336534492e+00 3.17772e-11 2.88256e-08 * 2 -5.255246873043427e+00 -5.255246873044882e+00 1.45484e-12 1.58163e-08 * 3 1.261838114027012e+01 1.261838114024930e+01 2.08260e-11 5.79906e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 -7.874263743068905e+00 -7.874263743066354e+00 2.55085e-12 3.43082e-10 2 1.401029553888504e+01 1.401029553886076e+01 2.42828e-11 8.63256e-11 3 -5.562625736429715e+00 -5.562625736391732e+00 3.79830e-11 2.43696e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 1.155384276434237e+01 1.155384276433690e+01 5.47296e-12 6.38245e-11 2 -1.207773094930532e+01 -1.207773094929797e+01 7.34524e-12 2.04711e-10 3 -1.420399610737688e+01 -1.420399610735846e+01 1.84261e-11 2.36632e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 1.449720333831778e+01 1.449720333831236e+01 5.42322e-12 5.24306e-10 2 7.825533807658783e+00 7.825533807634516e+00 2.42668e-11 3.10557e-09 * 3 5.929212241248039e+00 5.929212241243089e+00 4.94982e-12 1.69231e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 -5.511324960895664e+00 -5.511324960921288e+00 2.56231e-11 8.82592e-11 2 -8.433090084052722e+00 -8.433090084033797e+00 1.89253e-11 4.48139e-11 3 8.308344971301876e+00 8.308344971305619e+00 3.74278e-12 8.35421e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -7.845279628560543e+00 -7.845279628540944e+00 1.95985e-11 1.05252e-10 2 4.054441267538037e+00 4.054441267543584e+00 5.54756e-12 1.42733e-10 3 -1.701171268963168e+01 -1.701171268964745e+01 1.57669e-11 1.68740e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -6.103699024604295e+00 -6.103699024611036e+00 6.74039e-12 1.62267e-10 2 -7.439686927636917e+00 -7.439686927626614e+00 1.03029e-11 5.55591e-11 3 -7.002153237867060e+00 -7.002153237857065e+00 9.99556e-12 3.96136e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 5.255938902105254e+00 5.255938902067625e+00 3.76286e-11 1.24919e-10 2 9.028947679714950e+00 9.028947679676833e+00 3.81171e-11 5.76820e-10 3 -3.128500245915957e-01 -3.128500245831638e-01 8.43192e-12 2.31830e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 -1.173922168051180e+01 -1.173922168052717e+01 1.53744e-11 2.70749e-10 2 -7.141922851553062e-01 -7.141922851753086e-01 2.00024e-11 3.10665e-09 * 3 1.733170285681517e+01 1.733170285683768e+01 2.25100e-11 6.95503e-09 * ----------------------------------------------------------------------------------------------------- 27 C 1 3.794790482865503e-01 3.794790482824300e-01 4.12037e-12 9.30412e-08 * 2 6.232936825598496e+00 6.232936825590516e+00 7.98028e-12 1.65149e-10 3 -5.097351301473045e+00 -5.097351301469583e+00 3.46212e-12 6.72176e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 3.510488550138929e+00 3.510488550134935e+00 3.99414e-12 1.87588e-11 2 -3.787365138196165e+00 -3.787365138201671e+00 5.50626e-12 1.07425e-10 3 -4.820624951196825e+00 -4.820624951267201e+00 7.03766e-11 1.65691e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 8.964482240453034e+00 8.964482240431924e+00 2.11102e-11 2.26326e-10 2 4.715790401448455e+00 4.715790401438317e+00 1.01386e-11 2.38439e-10 3 2.126472435354736e+01 2.126472435354008e+01 7.28306e-12 3.95463e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 1.755457228200515e+00 1.755457228199794e+00 7.20313e-13 9.97571e-11 2 -3.345180311952523e+00 -3.345180311963158e+00 1.06346e-11 1.53953e-10 3 1.034791543319723e+01 1.034791543318473e+01 1.24984e-11 1.11692e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 -7.401914221083750e+00 -7.401914221065951e+00 1.77991e-11 1.15882e-10 2 9.218449236016919e+00 9.218449236022783e+00 5.86375e-12 7.67795e-11 3 -5.755309172922851e+00 -5.755309172902712e+00 2.01386e-11 8.34488e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 -2.838499432279873e-01 -2.838499432401239e-01 1.21366e-11 2.97797e-10 2 -7.742388678471894e+00 -7.742388678457786e+00 1.41078e-11 2.52437e-10 3 -4.663946278257584e+00 -4.663946278272433e+00 1.48486e-11 3.29097e-11 ----------------------------------------------------------------------------------------------------- * 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 = 15, direction = 2: |F_model - F_numer| error = ----------------------- = 4.50678e-11 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 = Si | a0 = 3.9393434524536133 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 1.764101478364165e+00 1.764101478359485e+00 4.67937e-12 1.58880e-11 2 2.733589828380121e+00 2.733589828376969e+00 3.15170e-12 9.00480e-12 3 1.366496193482321e+00 1.366496193460817e+00 2.15035e-11 1.01737e-07 * ----------------------------------------------------------------------------------------------------- 2 Si 1 -4.850660796853089e-01 -4.850660796731542e-01 1.21547e-11 2.83954e-10 2 -1.174996279001178e+00 -1.174996278965011e+00 3.61675e-11 1.02209e-10 3 -6.708822782863795e-01 -6.708822782943225e-01 7.94298e-12 6.07853e-11 ----------------------------------------------------------------------------------------------------- 3 Si 1 1.068112011406878e+01 1.068112011413417e+01 6.53824e-11 7.67037e-09 * 2 -1.653788383040282e-01 -1.653788382848422e-01 1.91860e-11 2.32639e-11 3 -2.709873553019822e+00 -2.709873553033177e+00 1.33542e-11 3.16289e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -3.221039661588564e+00 -3.221039661567496e+00 2.10680e-11 1.08849e-10 2 8.234469992934168e-01 8.234469992856737e-01 7.74314e-12 4.91093e-11 3 -4.192856596170667e+00 -4.192856596188863e+00 1.81952e-11 2.30497e-09 * ----------------------------------------------------------------------------------------------------- 5 Si 1 6.963299267631784e+00 6.963299267622494e+00 9.28946e-12 2.11601e-08 * 2 1.250637980447275e+01 1.250637980445806e+01 1.46905e-11 5.94635e-11 3 6.181880213896899e+00 6.181880213929078e+00 3.21796e-11 1.93594e-07 * ----------------------------------------------------------------------------------------------------- 6 Si 1 -8.306693977411564e+00 -8.306693977388642e+00 2.29221e-11 3.72879e-10 2 -1.088841963423679e+01 -1.088841963426678e+01 2.99956e-11 1.51546e-07 * 3 5.622947785154890e+00 5.622947785158528e+00 3.63798e-12 2.70027e-10 ----------------------------------------------------------------------------------------------------- 7 Si 1 -8.361848451083475e+00 -8.361848451076794e+00 6.68088e-12 1.53339e-10 2 8.313611740019100e+00 8.313611740029250e+00 1.01501e-11 6.47390e-10 3 2.308672011513171e-01 2.308672011528066e-01 1.48950e-12 6.67544e-11 ----------------------------------------------------------------------------------------------------- 8 Si 1 -1.482900921103625e+00 -1.482900921085788e+00 1.78364e-11 1.98471e-09 2 -8.633578813543092e+00 -8.633578813576014e+00 3.29212e-11 2.94698e-07 * 3 -5.863127310967474e+00 -5.863127310949789e+00 1.76845e-11 3.47967e-07 * ----------------------------------------------------------------------------------------------------- 9 Si 1 5.187851254133576e+00 5.187851254155802e+00 2.22258e-11 6.89573e-11 2 5.576895249124719e+00 5.576895249115888e+00 8.83116e-12 5.47082e-11 3 1.926447062644463e+00 1.926447062637509e+00 6.95466e-12 1.70328e-09 ----------------------------------------------------------------------------------------------------- 10 Si 1 -9.662257397041076e+00 -9.662257397073411e+00 3.23350e-11 8.56630e-11 2 -8.496478773264776e+00 -8.496478773334999e+00 7.02229e-11 7.45253e-11 3 6.848690658109811e+00 6.848690658113866e+00 4.05453e-12 3.70699e-11 ----------------------------------------------------------------------------------------------------- 11 Si 1 -2.248663934002353e+00 -2.248663934008732e+00 6.37845e-12 1.92249e-10 2 5.921819020183214e+00 5.921819020165310e+00 1.79048e-11 2.42754e-10 3 -7.086033082464186e+00 -7.086033082514024e+00 4.98375e-11 2.02347e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 7.742116924746031e+00 7.742116924766710e+00 2.06786e-11 1.20443e-10 2 -3.425154944664910e+00 -3.425154944669336e+00 4.42579e-12 1.08658e-10 3 -4.094169109531252e+00 -4.094169109526396e+00 4.85567e-12 1.52873e-11 ----------------------------------------------------------------------------------------------------- 13 Si 1 8.577817339505915e+00 8.577817339466508e+00 3.94067e-11 1.74897e-07 * 2 6.122652627230491e+00 6.122652627206664e+00 2.38272e-11 2.16950e-08 * 3 1.046822831494376e+01 1.046822831492640e+01 1.73639e-11 8.67661e-11 ----------------------------------------------------------------------------------------------------- 14 Si 1 -7.341384881092823e+00 -7.341384881065090e+00 2.77334e-11 1.38935e-10 2 -5.816186554412192e+00 -5.816186554390515e+00 2.16769e-11 8.83373e-11 3 1.043224101137554e+01 1.043224101143267e+01 5.71294e-11 1.93456e-09 ----------------------------------------------------------------------------------------------------- 15 Si 1 -5.753805223439959e+00 -5.753805223405326e+00 3.46327e-11 6.13374e-08 * 2 -5.416774078551001e-01 -5.416774078525585e-01 2.54163e-12 1.62842e-09 3 -3.267786589867970e+00 -3.267786589857645e+00 1.03251e-11 7.15766e-08 * ----------------------------------------------------------------------------------------------------- 16 Si 1 7.373552262157425e+00 7.373552262173098e+00 1.56737e-11 3.21696e-10 2 -7.906521515800527e+00 -7.906521515810090e+00 9.56302e-12 2.44651e-10 3 -6.451817430824681e+00 -6.451817430730769e+00 9.39124e-11 2.23805e-10 ----------------------------------------------------------------------------------------------------- 17 Si 1 2.723781407072052e-02 2.723781406624386e-02 4.47666e-12 1.47375e-10 2 1.627391870122222e-01 1.627391870054096e-01 6.81261e-12 3.86590e-11 3 1.595062740546787e+01 1.595062740547253e+01 4.65583e-12 3.16890e-10 ----------------------------------------------------------------------------------------------------- 18 Si 1 -2.529651304388785e-01 -2.529651304569234e-01 1.80450e-11 6.29640e-11 2 2.475144786997058e+00 2.475144787032530e+00 3.54716e-11 2.23561e-10 3 2.113910344725110e+00 2.113910344718588e+00 6.52234e-12 7.13314e-11 ----------------------------------------------------------------------------------------------------- 19 Si 1 -1.250141060960934e+01 -1.250141060960332e+01 6.02540e-12 3.86702e-10 2 8.573318369769215e+00 8.573318369780342e+00 1.11271e-11 3.89441e-10 3 -7.958992400908666e+00 -7.958992400901430e+00 7.23599e-12 5.93307e-10 ----------------------------------------------------------------------------------------------------- 20 Si 1 7.601804369089042e+00 7.601804369090639e+00 1.59694e-12 1.71858e-10 2 -1.181602093712272e+01 -1.181602093710204e+01 2.06786e-11 5.37527e-10 3 -4.516213059157022e+00 -4.516213059168678e+00 1.16556e-11 8.86005e-09 * ----------------------------------------------------------------------------------------------------- 21 Si 1 5.231649295599354e+00 5.231649295609404e+00 1.00497e-11 1.75926e-10 2 -2.348915236662543e+00 -2.348915236654645e+00 7.89768e-12 3.23150e-09 * 3 -5.383757297071254e+00 -5.383757297093676e+00 2.24221e-11 2.72445e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 -8.053997867383481e+00 -8.053997867320421e+00 6.30607e-11 3.08052e-10 2 6.710469989639098e+00 6.710469989626707e+00 1.23910e-11 7.88827e-11 3 4.916456812313450e+00 4.916456812310722e+00 2.72848e-12 2.24578e-10 ----------------------------------------------------------------------------------------------------- 23 Si 1 -3.911468741730569e+00 -3.911468741717224e+00 1.33444e-11 6.06911e-08 * 2 5.864217103978945e+00 5.864217103982778e+00 3.83249e-12 3.38281e-11 3 -1.550258225452997e+00 -1.550258225426716e+00 2.62810e-11 7.81710e-11 ----------------------------------------------------------------------------------------------------- 24 Si 1 1.257656507198763e+01 1.257656507201881e+01 3.11786e-11 2.55193e-10 2 2.471376612526238e+00 2.471376612529481e+00 3.24363e-12 1.89853e-10 3 -6.999639667394493e+00 -6.999639667392323e+00 2.16982e-12 3.18846e-10 ----------------------------------------------------------------------------------------------------- 25 Si 1 -1.938038763579918e-01 -1.938038763772536e-01 1.92617e-11 3.49146e-10 2 5.609811937567465e+00 5.609811937592079e+00 2.46141e-11 1.21248e-10 3 5.928203171257518e+00 5.928203171206254e+00 5.12639e-11 4.36802e-10 ----------------------------------------------------------------------------------------------------- 26 Si 1 -8.305611892670440e+00 -8.305611892669583e+00 8.56204e-13 5.40510e-11 2 -6.107834453975355e+00 -6.107834453979340e+00 3.98526e-12 3.48875e-10 3 7.930119671300407e+00 7.930119671294643e+00 5.76339e-12 7.51230e-11 ----------------------------------------------------------------------------------------------------- 27 Si 1 4.373843162488091e+00 4.373843162566991e+00 7.88996e-11 4.56957e-10 2 7.937476119216173e+00 7.937476119213916e+00 2.25686e-12 9.43876e-11 3 -4.731657838684345e+00 -4.731657838660213e+00 2.41318e-11 1.91943e-10 ----------------------------------------------------------------------------------------------------- 28 Si 1 9.524631630616771e+00 9.524631630622590e+00 5.81935e-12 5.00371e-10 2 -1.797863766386023e+00 -1.797863766390650e+00 4.62719e-12 7.87681e-12 3 -6.390138504903454e+00 -6.390138504885382e+00 1.80727e-11 7.19179e-10 ----------------------------------------------------------------------------------------------------- 29 Si 1 4.964609961170346e+00 4.964609961192476e+00 2.21299e-11 6.57145e-10 2 1.875270561668134e+00 1.875270561672302e+00 4.16800e-12 3.64990e-10 3 2.383975004903621e+00 2.383975004928228e+00 2.46079e-11 5.68052e-11 ----------------------------------------------------------------------------------------------------- 30 Si 1 -8.672282506437286e+00 -8.672282506364414e+00 7.28715e-11 5.93793e-10 2 -1.677726935606969e+00 -1.677726935615908e+00 8.93885e-12 1.63807e-11 3 3.620097730820359e+00 3.620097730841094e+00 2.07350e-11 7.13014e-09 * ----------------------------------------------------------------------------------------------------- 31 Si 1 -7.923265658112583e+00 -7.923265658111154e+00 1.42908e-12 9.81455e-11 2 -5.349166538230893e+00 -5.349166538235649e+00 4.75620e-12 2.40850e-10 3 -5.252942132632671e+00 -5.252942132643553e+00 1.08820e-11 8.47917e-11 ----------------------------------------------------------------------------------------------------- 32 Si 1 4.088266863559691e+00 4.088266863549856e+00 9.83480e-12 4.75337e-10 2 -7.532299308011257e+00 -7.532299308027848e+00 1.65903e-11 1.56912e-10 3 -8.801043504210007e+00 -8.801043504207165e+00 2.84217e-12 1.66393e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 1.64354e-10 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 = C Si | a0 = 3.3446998575149336 | (Configuration in file "config-CSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 4.870742095005983e+00 4.870742095007344e+00 1.36069e-12 2.12079e-11 2 3.845455399148368e+00 3.845455399151753e+00 3.38574e-12 1.95532e-09 * 3 3.558171930941373e+00 3.558171930957466e+00 1.60929e-11 1.05917e-10 ----------------------------------------------------------------------------------------------------- 2 Si 1 -7.252093099687773e+00 -7.252093099668906e+00 1.88667e-11 5.94920e-11 2 -2.026376557233252e+00 -2.026376557233317e+00 6.48370e-14 2.94325e-11 3 5.948135059221789e+00 5.948135059188492e+00 3.32969e-11 1.65515e-09 * ----------------------------------------------------------------------------------------------------- 3 C 1 -6.740852594853539e+00 -6.740852594888842e+00 3.53033e-11 9.81378e-08 * 2 3.158821424053307e+00 3.158821424061478e+00 8.17169e-12 8.96088e-11 3 5.302526648643601e+00 5.302526648665991e+00 2.23892e-11 4.43638e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 2.868633566241349e+00 2.868633566266686e+00 2.53362e-11 1.00475e-10 2 6.896047365303713e+00 6.896047365302684e+00 1.02851e-12 4.55671e-11 3 -8.688791215576373e+00 -8.688791215541594e+00 3.47793e-11 4.66278e-09 * ----------------------------------------------------------------------------------------------------- 5 Si 1 1.608607789201225e-01 1.608607789195451e-01 5.77399e-13 4.85415e-11 2 -4.733502671683674e+00 -4.733502671684660e+00 9.86766e-13 1.09361e-11 3 7.995019638329903e-01 7.995019638427274e-01 9.73710e-12 1.59062e-11 ----------------------------------------------------------------------------------------------------- 6 Si 1 2.492830625278249e+00 2.492830625290376e+00 1.21263e-11 4.76752e-11 2 -1.177114923097644e+00 -1.177114923101157e+00 3.51297e-12 2.88876e-11 3 3.130557169443753e+00 3.130557169437149e+00 6.60361e-12 1.30198e-09 ----------------------------------------------------------------------------------------------------- 7 Si 1 -1.681870489902302e+00 -1.681870489902507e+00 2.05169e-13 2.00296e-10 2 1.821829509532418e+00 1.821829509541140e+00 8.72258e-12 8.39391e-11 3 -1.906685540483251e+00 -1.906685540482320e+00 9.31477e-13 2.76541e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 3.266342899499249e+00 3.266342899491908e+00 7.34035e-12 1.77365e-10 2 7.105538705077409e+00 7.105538705093307e+00 1.58984e-11 1.09381e-08 * 3 2.810142209929817e+00 2.810142209937049e+00 7.23155e-12 4.36302e-10 ----------------------------------------------------------------------------------------------------- 9 Si 1 -8.096808797178990e-01 -8.096808797257110e-01 7.81197e-12 3.29655e-11 2 -8.638652925750439e+00 -8.638652925739374e+00 1.10649e-11 7.18572e-11 3 3.894709830049512e+00 3.894709830039991e+00 9.52127e-12 5.47402e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 5.505879630251926e+00 5.505879630246373e+00 5.55378e-12 3.03499e-11 2 -5.793638266519810e+00 -5.793638266518286e+00 1.52411e-12 8.12017e-11 3 9.307845800336816e+00 9.307845800327495e+00 9.32054e-12 8.87788e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 1.327934833764796e+01 1.327934833766909e+01 2.11369e-11 6.50861e-10 2 1.455186428318467e+00 1.455186428341720e+00 2.32536e-11 1.16541e-10 3 -9.567979189822373e-01 -9.567979189808881e-01 1.34925e-12 1.33999e-09 * ----------------------------------------------------------------------------------------------------- 12 Si 1 6.061457545194404e+00 6.061457545176040e+00 1.83640e-11 6.91958e-09 * 2 -1.936831883680176e+00 -1.936831883681772e+00 1.59606e-12 1.49788e-10 3 1.026075579781682e+01 1.026075579782346e+01 6.64535e-12 2.90180e-10 ----------------------------------------------------------------------------------------------------- 13 Si 1 -5.486850800547392e+00 -5.486850800549676e+00 2.28351e-12 2.06773e-10 2 9.029264872464323e+00 9.029264872507975e+00 4.36522e-11 2.47127e-11 3 1.235246021881222e+01 1.235246021881751e+01 5.29177e-12 2.96296e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 2 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 3 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 ----------------------------------------------------------------------------------------------------- 15 C 1 -5.920425987123676e-01 -5.920425987193242e-01 6.95655e-12 3.77921e-11 2 3.819063482344562e-01 3.819063482467036e-01 1.22474e-11 1.98412e-11 3 4.756566284169319e+00 4.756566284169382e+00 6.21725e-14 1.23585e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -3.284174295207356e+00 -3.284174295192463e+00 1.48925e-11 2.08665e-09 * 2 -5.206946636930551e+00 -5.206946636888921e+00 4.16307e-11 1.01968e-09 3 -6.026366886792154e+00 -6.026366886780502e+00 1.16520e-11 2.79653e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 2.000938234454996e+01 2.000938234421274e+01 3.37213e-10 7.14802e-10 2 5.255047422629530e+00 5.255047422662895e+00 3.33653e-11 2.56586e-10 3 3.592891155611582e+00 3.592891155633820e+00 2.22387e-11 5.01315e-10 ----------------------------------------------------------------------------------------------------- 18 Si 1 -2.414784907545642e+00 -2.414784907493459e+00 5.21836e-11 3.34500e-10 2 -1.134357778552583e+01 -1.134357778556571e+01 3.98792e-11 2.12740e-10 3 2.974397784005141e+00 2.974397783955082e+00 5.00595e-11 7.22191e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 -1.221028202818493e+01 -1.221028202814158e+01 4.33538e-11 6.85993e-10 2 5.759554409202056e+00 5.759554409202249e+00 1.92735e-13 2.77288e-09 * 3 -1.316658524154412e+01 -1.316658524155303e+01 8.90488e-12 1.07506e-08 * ----------------------------------------------------------------------------------------------------- 20 C 1 6.178701485640608e+00 6.178701485651160e+00 1.05524e-11 3.12191e-10 2 2.369685918692201e+00 2.369685918683940e+00 8.26184e-12 6.93121e-11 3 -4.820029087875822e+00 -4.820029087840929e+00 3.48930e-11 1.67460e-08 * ----------------------------------------------------------------------------------------------------- 21 C 1 -3.410068763609475e+00 -3.410068763609913e+00 4.37872e-13 1.92610e-11 2 -1.828064861688934e+00 -1.828064861688319e+00 6.15286e-13 3.35454e-11 3 -4.363917278165949e+00 -4.363917278168543e+00 2.59437e-12 1.42408e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 -3.733974296093107e-01 -3.733974296377688e-01 2.84581e-11 2.80700e-09 * 2 7.598221814206478e+00 7.598221814194609e+00 1.18687e-11 2.53406e-11 3 -8.377371527193423e+00 -8.377371527185936e+00 7.48734e-12 1.58392e-10 ----------------------------------------------------------------------------------------------------- 23 Si 1 -3.436739769002959e+00 -3.436739769002681e+00 2.78000e-13 4.15934e-11 2 1.230183045828247e+00 1.230183045830626e+00 2.37899e-12 9.18272e-11 3 8.050592539656343e+00 8.050592539648131e+00 8.21210e-12 5.92859e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 1.229974463185777e+00 1.229974463212541e+00 2.67641e-11 5.09786e-11 2 -4.919510407931306e+00 -4.919510407890195e+00 4.11111e-11 1.18353e-10 3 -5.966375084023355e+00 -5.966375084043721e+00 2.03659e-11 1.63549e-09 * ----------------------------------------------------------------------------------------------------- 25 C 1 3.197335240957309e+00 3.197335240969738e+00 1.24292e-11 1.75090e-10 2 1.413328542050901e+00 1.413328542059263e+00 8.36153e-12 7.94851e-11 3 -3.107208996286824e+00 -3.107208996271471e+00 1.53531e-11 2.76890e-11 ----------------------------------------------------------------------------------------------------- 26 C 1 -1.107393545155539e+01 -1.107393545155276e+01 2.63078e-12 1.97412e-10 2 -1.957821302877161e+00 -1.957821302880088e+00 2.92677e-12 7.13152e-11 3 5.227303561874055e-01 5.227303561869012e-01 5.04263e-13 2.07736e-11 ----------------------------------------------------------------------------------------------------- 27 Si 1 5.635993094150129e+00 5.635993094141032e+00 9.09672e-12 9.36691e-11 2 -6.738317267673672e-01 -6.738317267615827e-01 5.78460e-12 4.36511e-11 3 -8.963824400167870e-01 -8.963824400302622e-01 1.34752e-11 2.16056e-10 ----------------------------------------------------------------------------------------------------- 28 Si 1 2.878817990304671e+00 2.878817990308619e+00 3.94795e-12 7.95244e-11 2 4.447772222776560e+00 4.447772222785332e+00 8.77165e-12 4.09663e-11 3 -5.625697071758983e+00 -5.625697071758841e+00 1.42109e-13 3.85079e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 -1.631845531795144e+01 -1.631845531792107e+01 3.03757e-11 5.00918e-10 2 -8.112443223816019e+00 -8.112443223885318e+00 6.92992e-11 5.51594e-10 3 -9.518541097595335e+00 -9.518541097655653e+00 6.03180e-11 4.59321e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 7.306468543437354e-01 7.306468543377560e-01 5.97944e-12 2.22380e-10 2 2.522080629323268e+00 2.522080629328885e+00 5.61773e-12 1.52656e-10 3 -1.506959359127344e+01 -1.506959359119035e+01 8.30944e-11 3.19963e-10 ----------------------------------------------------------------------------------------------------- 31 Si 1 7.512372652437271e+00 7.512372652443116e+00 5.84421e-12 2.30862e-10 2 -1.369607046499946e+01 -1.369607046501884e+01 1.93801e-11 3.23102e-11 3 8.415663978825194e+00 8.415663978826640e+00 1.44595e-12 1.08962e-11 ----------------------------------------------------------------------------------------------------- 32 Si 1 -1.079409117752092e+01 -1.079409117752257e+01 1.64846e-12 4.32347e-11 2 7.754459581659927e+00 7.754459581646045e+00 1.38822e-11 7.00711e-11 3 2.812694250084375e+00 2.812694250088620e+00 4.24460e-12 4.25504e-11 ----------------------------------------------------------------------------------------------------- * 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 = 15, direction = 2: |F_model - F_numer| error = ----------------------- = 3.20690e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.64354e-10 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: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.64354e-10 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.