!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 Supported species : C H O 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 = 2.893721580505371 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 2.343056362658277e+00 2.343056340923895e+00 2.17344e-08 6.11945e-07 2 2.286267798857737e+00 2.286267813896410e+00 1.50387e-08 4.17381e-07 3 4.177354173275275e+00 4.177354381686920e+00 2.08412e-07 1.41267e-06 ----------------------------------------------------------------------------------------------------- 2 C 1 3.424308003071628e+00 3.424307983314120e+00 1.97575e-08 2.24797e-07 2 -4.139595757238918e+00 -4.139595800198744e+00 4.29598e-08 3.40858e-04 * 3 -7.219626138063542e+00 -7.219626098728815e+00 3.93347e-08 1.95140e-06 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.415220043285152e+00 -1.415219607770922e+00 4.35514e-07 7.77602e-06 2 -1.403922612631774e+00 -1.403922719612918e+00 1.06981e-07 8.63924e-07 3 -1.388728058809186e+00 -1.388727629390297e+00 4.29419e-07 3.80689e-06 ----------------------------------------------------------------------------------------------------- 4 C 1 -2.453647595766995e+00 -2.453647673804066e+00 7.80371e-08 3.48200e-04 * 2 -2.675607557378011e+00 -2.675607572094681e+00 1.47167e-08 3.40181e-04 * 3 -5.086319600529071e+00 -5.086319483647073e+00 1.16882e-07 6.70704e-07 ----------------------------------------------------------------------------------------------------- 5 C 1 -1.401956018365375e+00 -1.401956253112506e+00 2.34747e-07 5.31167e-07 2 4.040372923214254e+00 4.040372792753584e+00 1.30461e-07 8.28039e-07 3 3.942728961198716e+00 3.942728938180918e+00 2.30178e-08 5.29426e-08 ----------------------------------------------------------------------------------------------------- 6 C 1 -2.982542765660998e+00 -2.982543204806993e+00 4.39146e-07 1.52426e-06 2 -1.083691928446810e+00 -1.083692081478499e+00 1.53032e-07 2.26174e-04 * 3 1.130075716412159e+00 1.130075971565026e+00 2.55153e-07 3.34923e-07 ----------------------------------------------------------------------------------------------------- 7 C 1 -4.093824667843245e+00 -4.093824684915258e+00 1.70720e-08 3.32028e-07 2 1.015628433081185e+01 1.015628424045346e+01 9.03584e-08 1.86208e-07 3 5.334086073742755e+00 5.334086293566635e+00 2.19824e-07 3.49722e-07 ----------------------------------------------------------------------------------------------------- 8 C 1 1.146023828595634e+01 1.146023793366760e+01 3.52289e-07 8.37673e-07 2 6.098853077854146e+00 6.098853128739350e+00 5.08852e-08 2.39060e-06 3 1.146275209379772e+00 1.146275337895564e+00 1.28516e-07 7.83060e-07 ----------------------------------------------------------------------------------------------------- 9 C 1 -6.531327898700781e+00 -6.531327703554995e+00 1.95146e-07 2.02394e-06 2 2.916706394471148e+00 2.916706344402521e+00 5.00686e-08 5.30687e-07 3 2.601442708777334e-01 2.601442901960860e-01 1.93184e-08 1.29299e-06 ----------------------------------------------------------------------------------------------------- 10 C 1 -8.549910640720025e-01 -8.549911822494430e-01 1.18177e-07 4.00406e-06 2 5.250389043237627e+00 5.250388989419569e+00 5.38181e-08 1.00635e-03 * 3 -1.557916596359359e+00 -1.557916511219614e+00 8.51397e-08 1.49903e-06 ----------------------------------------------------------------------------------------------------- 11 C 1 2.350834719423057e+01 2.350834810928716e+01 9.15057e-07 8.84096e-06 2 -9.808735991257856e-01 -9.808734836884428e-01 1.15437e-07 1.27937e-05 * 3 3.565672316270461e+01 3.565672339109943e+01 2.28395e-07 7.44282e-07 ----------------------------------------------------------------------------------------------------- 12 C 1 -8.294770763051660e-01 -8.294771374848284e-01 6.11797e-08 1.14690e-06 2 -2.128836890344073e+00 -2.128837046319176e+00 1.55975e-07 2.59277e-06 3 -6.096823541527592e+00 -6.096823599203689e+00 5.76761e-08 2.58502e-07 ----------------------------------------------------------------------------------------------------- 13 C 1 8.911081094801888e+00 8.911080639784148e+00 4.55018e-07 1.02675e-03 * 2 -8.187523146538240e+00 -8.187523065973975e+00 8.05643e-08 3.82639e-07 3 2.113852137151988e+00 2.113852013775960e+00 1.23376e-07 2.00747e-06 ----------------------------------------------------------------------------------------------------- 14 C 1 1.940999182284102e+00 1.940999088213708e+00 9.40704e-08 2.85281e-06 2 -4.088087054398648e+00 -4.088087054952855e+00 5.54206e-10 1.48047e-06 3 1.179053593205071e+00 1.179053571213057e+00 2.19920e-08 2.56755e-06 ----------------------------------------------------------------------------------------------------- 15 C 1 -8.230372570174252e+00 -8.230372330606254e+00 2.39568e-07 3.96442e-06 2 9.789304149133452e+00 9.789303919601890e+00 2.29532e-07 4.35113e-06 3 -2.742445726297773e+00 -2.742445785301507e+00 5.90037e-08 2.59370e-07 ----------------------------------------------------------------------------------------------------- 16 C 1 1.048852264266950e+01 1.048852211341241e+01 5.29257e-07 8.45275e-07 2 8.622015367939253e+00 8.622014812830448e+00 5.55109e-07 1.74299e-05 * 3 7.739888755039378e+00 7.739889186283918e+00 4.31245e-07 1.64816e-05 * ----------------------------------------------------------------------------------------------------- 17 C 1 3.161538769755230e+00 3.161538828030785e+00 5.82756e-08 1.04102e-06 2 1.824007842160408e+00 1.824007786797891e+00 5.53625e-08 7.83917e-07 3 1.568035913375297e+00 1.568035936322678e+00 2.29474e-08 2.60949e-06 ----------------------------------------------------------------------------------------------------- 18 C 1 -6.878085313115361e+00 -6.878085024525411e+00 2.88590e-07 4.00115e-05 * 2 -7.851120369189442e+00 -7.851120295300741e+00 7.38887e-08 3.76866e-06 3 8.331863471902537e+00 8.331863423790731e+00 4.81118e-08 2.28997e-06 ----------------------------------------------------------------------------------------------------- 19 C 1 -2.428296840938830e-01 -2.428297244961485e-01 4.04023e-08 5.81751e-07 2 4.399702891865987e+00 4.399702882610052e+00 9.25593e-09 1.66229e-07 3 -1.609144329869022e-01 -1.609144985580249e-01 6.55711e-08 4.40499e-07 ----------------------------------------------------------------------------------------------------- 20 C 1 3.875188839812279e+00 3.875188808668564e+00 3.11437e-08 4.35329e-07 2 -5.961293513387139e-02 -5.961300179572986e-02 6.66619e-08 2.68889e-06 3 -4.239476934577707e+00 -4.239476922730572e+00 1.18471e-08 6.13037e-07 ----------------------------------------------------------------------------------------------------- 21 C 1 4.586101019964175e+00 4.586100659222978e+00 3.60741e-07 6.96944e-07 2 -2.913727396771698e+00 -2.913727289423905e+00 1.07348e-07 1.64581e-06 3 4.038218058503071e-01 4.038218719812547e-01 6.61309e-08 2.46325e-06 ----------------------------------------------------------------------------------------------------- 22 C 1 7.384444507929069e-01 7.384444368215031e-01 1.39714e-08 3.29818e-07 2 -9.084587997005928e+00 -9.084588242264386e+00 2.45258e-07 3.02855e-06 3 -3.397562579401858e+00 -3.397562697356292e+00 1.17954e-07 1.08776e-07 ----------------------------------------------------------------------------------------------------- 23 C 1 -4.368634711463904e+00 -4.368634715610754e+00 4.14685e-09 6.86065e-08 2 1.563311498900333e+00 1.563311477794863e+00 2.11055e-08 1.24173e-07 3 -4.021875800507699e+00 -4.021875784745811e+00 1.57619e-08 1.25915e-07 ----------------------------------------------------------------------------------------------------- 24 C 1 -1.582688370938756e+00 -1.582688340994033e+00 2.99447e-08 1.63534e-06 2 -3.480503809610526e+00 -3.480503756884910e+00 5.27256e-08 5.48545e-07 3 -4.153790677232213e-01 -4.153790174591768e-01 5.02640e-08 7.40140e-07 ----------------------------------------------------------------------------------------------------- 25 C 1 2.493452333910392e+00 2.493452502495883e+00 1.68585e-07 1.29698e-06 2 1.859296184522082e+00 1.859296296452488e+00 1.11930e-07 2.81075e-06 3 2.470220723979357e+00 2.470220748141731e+00 2.41624e-08 2.69783e-06 ----------------------------------------------------------------------------------------------------- 26 C 1 3.835039970126414e+00 3.835040073754163e+00 1.03628e-07 6.18146e-07 2 -3.716029830777518e+00 -3.716030074008533e+00 2.43231e-07 1.01673e-03 * 3 7.971450351586915e-01 7.971449245410885e-01 1.10618e-07 1.37158e-06 ----------------------------------------------------------------------------------------------------- 27 C 1 -9.347076951822853e+00 -9.347076930433808e+00 2.13890e-08 8.99123e-08 2 9.687092994893661e+00 9.687092932584248e+00 6.23094e-08 2.98348e-06 3 4.836781435858258e-01 4.836781983521014e-01 5.47663e-08 1.64274e-07 ----------------------------------------------------------------------------------------------------- 28 C 1 8.914422219073394e+00 8.914422313457376e+00 9.43840e-08 7.45011e-07 2 -1.026505906724694e+01 -1.026505907069153e+01 3.44459e-09 1.44001e-06 3 1.277855967777989e+00 1.277855949769933e+00 1.80081e-08 1.58414e-07 ----------------------------------------------------------------------------------------------------- 29 C 1 -1.978625010281958e+01 -1.978625029547417e+01 1.92655e-07 5.29775e-06 2 1.841846684624594e+00 1.841846629370799e+00 5.52538e-08 3.56120e-06 3 -2.897409146079908e+01 -2.897409247177337e+01 1.01097e-06 9.37003e-06 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.130220682490965e+01 -1.130220597690423e+01 8.48005e-07 3.55413e-06 2 -6.655751767148701e+00 -6.655751523465921e+00 2.43683e-07 1.88289e-06 3 -8.767191633332619e+00 -8.767191625978977e+00 7.35364e-09 1.65128e-05 * ----------------------------------------------------------------------------------------------------- 31 C 1 -6.229868289643939e+00 -6.229868515695773e+00 2.26052e-07 4.37893e-07 2 3.110573282525807e+00 3.110572828280836e+00 4.54245e-07 2.98019e-04 * 3 -3.036832063932976e+00 -3.036832071191335e+00 7.25836e-09 9.45349e-07 ----------------------------------------------------------------------------------------------------- 32 C 1 -1.149740420125205e+00 -1.149740375290846e+00 4.48344e-08 4.87993e-07 2 -4.731492746025453e+00 -4.731492770012283e+00 2.39868e-08 6.48712e-07 3 -9.076194797688624e-01 -9.076196315984179e-01 1.51830e-07 1.71305e-07 ----------------------------------------------------------------------------------------------------- * 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 = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 1.11824e-06 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 = H | a0 = 2.5463924407958984 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.034253901745309e+00 -1.034253945090348e+00 4.33450e-08 1.73918e-07 2 -8.450471017690646e-01 -8.450470936736192e-01 8.09545e-09 1.34502e-07 3 -1.526888175492049e+00 -1.526888156366024e+00 1.91260e-08 2.24157e-07 ----------------------------------------------------------------------------------------------------- 2 H 1 1.770155238894070e+00 1.770156655531625e+00 1.41664e-06 9.50138e-06 2 1.116376206112292e-01 1.116370468108438e-01 5.73800e-07 2.80365e-05 * 3 -4.514185305471729e+00 -4.514189953617431e+00 4.64815e-06 7.83176e-06 ----------------------------------------------------------------------------------------------------- 3 H 1 -1.232327618701551e+00 -1.232327793243021e+00 1.74541e-07 3.45018e-06 2 -1.126050007240144e+00 -1.126049594938876e+00 4.12301e-07 5.29933e-06 3 1.939141250191755e+00 1.939141114293556e+00 1.35898e-07 1.76782e-06 ----------------------------------------------------------------------------------------------------- 4 H 1 -3.547686161926613e+00 -3.547685991136189e+00 1.70790e-07 2.43415e-06 2 -2.679702559395873e+00 -2.679702398451766e+00 1.60944e-07 1.87762e-06 3 -2.336909486187068e+00 -2.336909657608339e+00 1.71421e-07 1.45241e-06 ----------------------------------------------------------------------------------------------------- 5 H 1 3.143078968480343e-01 3.143079563571612e-01 5.95091e-08 3.27741e-07 2 5.671524535049494e-01 5.671524864219690e-01 3.29170e-08 9.35516e-07 3 -6.861646269671706e-01 -6.861646390975029e-01 1.21303e-08 1.53012e-06 ----------------------------------------------------------------------------------------------------- 6 H 1 3.489319586884462e-01 3.489311415937470e-01 8.17095e-07 5.83340e-06 2 -1.473545577040822e+00 -1.473545584809332e+00 7.76851e-09 2.82539e-05 * 3 5.333382672564390e-01 5.333358301567996e-01 2.43710e-06 7.01012e-07 ----------------------------------------------------------------------------------------------------- 7 H 1 -1.050716077382164e-01 -1.050715860466605e-01 2.16916e-08 2.13612e-07 2 3.791158331513158e-01 3.791160100503443e-01 1.76899e-07 7.89814e-07 3 -3.303899680655377e-01 -3.303900117637403e-01 4.36982e-08 2.34160e-07 ----------------------------------------------------------------------------------------------------- 8 H 1 3.120303440212434e+00 3.120326516403775e+00 2.30762e-05 4.00899e-04 * 2 -3.561577269816097e+00 -3.561575296877534e+00 1.97294e-06 1.06643e-05 3 5.821398296161483e-01 5.821654802403439e-01 2.56506e-05 1.44851e-04 * ----------------------------------------------------------------------------------------------------- 9 H 1 1.641148275053436e-01 1.641148369721486e-01 9.46681e-09 2.00423e-06 2 8.972960658253936e-01 8.972958540441294e-01 2.11781e-07 1.13873e-05 3 -3.056878567139375e-01 -3.056876558755547e-01 2.00838e-07 2.54185e-06 ----------------------------------------------------------------------------------------------------- 10 H 1 -3.252554980812577e+00 -3.252554956299023e+00 2.45136e-08 5.05076e-07 2 2.341220736543555e+00 2.341220700090457e+00 3.64531e-08 2.14285e-06 3 -1.333032226276360e+00 -1.333032076217048e+00 1.50059e-07 4.16322e-06 ----------------------------------------------------------------------------------------------------- 11 H 1 -2.195001384271058e+00 -2.195002439068425e+00 1.05480e-06 6.06775e-06 2 2.600374901366738e+00 2.600375641169416e+00 7.39803e-07 8.93336e-06 3 -1.819012527246159e-01 -1.819013601399066e-01 1.07415e-07 2.45102e-05 * ----------------------------------------------------------------------------------------------------- 12 H 1 1.505114612895090e+00 1.505114690512902e+00 7.76178e-08 1.57096e-06 2 -1.909928760625413e-01 -1.909926371388605e-01 2.38924e-07 7.34506e-07 3 -1.311797919935884e+00 -1.311797950088553e+00 3.01527e-08 1.43035e-06 ----------------------------------------------------------------------------------------------------- 13 H 1 4.368079954770432e-01 4.368078585987308e-01 1.36878e-07 3.55555e-05 * 2 3.328883054457170e+00 3.328881807164072e+00 1.24729e-06 6.17624e-06 3 -4.507064614814560e+00 -4.507064736333561e+00 1.21519e-07 1.38762e-05 ----------------------------------------------------------------------------------------------------- 14 H 1 5.849353688140488e-01 5.849352909506821e-01 7.78634e-08 3.56085e-07 2 9.674849053685403e-01 9.674848416039465e-01 6.37646e-08 8.46660e-07 3 -2.944571452495110e-03 -2.944512184660291e-03 5.92678e-08 2.00087e-06 ----------------------------------------------------------------------------------------------------- 15 H 1 3.798197397699600e+00 3.798201494751415e+00 4.09705e-06 4.04495e-06 2 -3.025116980343934e-01 -3.025105293441172e-01 1.16869e-06 1.15582e-04 * 3 1.785053429538393e+00 1.785053026121232e+00 4.03417e-07 1.61725e-05 ----------------------------------------------------------------------------------------------------- 16 H 1 -2.764310511571089e-01 -2.764311847865502e-01 1.33629e-07 2.82429e-06 2 5.237696753366040e-01 5.237692148202567e-01 4.60516e-07 2.72751e-06 3 -1.955586162105423e+00 -1.955586280614755e+00 1.18509e-07 2.77720e-05 * ----------------------------------------------------------------------------------------------------- 17 H 1 -4.566018211641752e-01 -4.566018311520448e-01 9.98787e-09 1.30448e-06 2 -2.250342959162033e+00 -2.250343013167352e+00 5.40053e-08 2.06335e-07 3 3.734949940164467e+00 3.734949874316263e+00 6.58482e-08 5.31666e-07 ----------------------------------------------------------------------------------------------------- 18 H 1 -4.600910420015627e+00 -4.600910559691645e+00 1.39676e-07 4.36547e-06 2 1.940929053706797e+00 1.940929343214842e+00 2.89508e-07 5.56010e-07 3 7.315529798182834e+00 7.315530048302237e+00 2.50119e-07 2.07184e-06 ----------------------------------------------------------------------------------------------------- 19 H 1 -2.126032920947007e+00 -2.126032946611870e+00 2.56649e-08 1.47821e-07 2 1.478435018591602e+00 1.478435014718944e+00 3.87266e-09 4.17105e-07 3 -4.365804898941314e-01 -4.365805237534230e-01 3.38593e-08 6.83034e-07 ----------------------------------------------------------------------------------------------------- 20 H 1 7.780983447084128e-01 7.780983251163803e-01 1.95920e-08 9.54026e-08 2 -1.852252024386150e+00 -1.852252041083915e+00 1.66978e-08 1.50338e-07 3 -1.954436217441871e-01 -1.954436199333953e-01 1.81079e-09 1.83535e-06 ----------------------------------------------------------------------------------------------------- 21 H 1 2.218026923161158e+00 2.218027029918638e+00 1.06757e-07 3.78148e-06 2 1.491174723631000e+00 1.491176231915755e+00 1.50828e-06 1.38427e-05 3 1.116835851866376e+00 1.116836500306022e+00 6.48440e-07 1.30648e-06 ----------------------------------------------------------------------------------------------------- 22 H 1 -7.043713343820611e-01 -7.043831837602862e-01 1.18494e-05 1.10120e-04 * 2 -1.587114196571534e+00 -1.587114326965973e+00 1.30394e-07 6.63870e-06 3 1.111097543550056e+00 1.111121108708915e+00 2.35652e-05 1.39220e-04 * ----------------------------------------------------------------------------------------------------- 23 H 1 -6.373213783575203e-01 -6.373214064290406e-01 2.80715e-08 3.74357e-08 2 1.950650525537065e-01 1.950651004496843e-01 4.78960e-08 2.44599e-07 3 -7.419719814516245e-01 -7.419720864045900e-01 1.04953e-07 2.08532e-07 ----------------------------------------------------------------------------------------------------- 24 H 1 -1.216794163641106e+00 -1.216794144882213e+00 1.87589e-08 4.51778e-07 2 9.286662585914353e-01 9.286663283519845e-01 6.97605e-08 8.91621e-08 3 -3.736436809662014e-01 -3.736436974005177e-01 1.64343e-08 6.96541e-07 ----------------------------------------------------------------------------------------------------- 25 H 1 3.764064146144053e+00 3.764064032407291e+00 1.13737e-07 1.47538e-06 2 -3.074091096773133e+00 -3.074091077482008e+00 1.92911e-08 1.34808e-06 3 -4.621789741594903e-01 -4.621789206566386e-01 5.35029e-08 1.68300e-07 ----------------------------------------------------------------------------------------------------- 26 H 1 -8.182228187731169e-02 -8.182262936435986e-02 3.47487e-07 5.03609e-07 2 1.355695738003844e+00 1.355696552339275e+00 8.14335e-07 3.39539e-05 * 3 6.070629205591360e-01 6.070625719886429e-01 3.48570e-07 9.61491e-07 ----------------------------------------------------------------------------------------------------- 27 H 1 4.617274176512736e-01 4.617275433234783e-01 1.25672e-07 1.68018e-06 2 1.207125852665440e-01 1.207125286586685e-01 5.66079e-08 6.30857e-07 3 1.103719404031142e+00 1.103719396500354e+00 7.53079e-09 7.81645e-07 ----------------------------------------------------------------------------------------------------- 28 H 1 6.545991370130764e-01 6.545991149545486e-01 2.20585e-08 1.29939e-07 2 -8.770520024520188e-01 -8.770519827464673e-01 1.97056e-08 6.02717e-07 3 8.507172027182694e-02 8.507170199892586e-02 1.82729e-08 2.41633e-07 ----------------------------------------------------------------------------------------------------- 29 H 1 4.069174064347518e-01 4.069182780875001e-01 8.71653e-07 1.46283e-06 2 1.753933317395117e+00 1.753933668051238e+00 3.50656e-07 1.33029e-05 3 1.853535317955899e+00 1.853534132039756e+00 1.18592e-06 4.94310e-06 ----------------------------------------------------------------------------------------------------- 30 H 1 7.889152992101446e-01 7.889152194352476e-01 7.97749e-08 3.09446e-07 2 -7.881884292491116e-02 -7.881766712302915e-02 1.17580e-06 1.85980e-06 3 9.847344220370222e-01 9.847344059711258e-01 1.60659e-08 1.20459e-05 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.315175376205751e-01 -1.315176156650299e-01 7.80445e-08 1.12117e-07 2 -2.962443352334482e-01 -2.962422213762681e-01 2.11386e-06 2.54000e-06 3 -6.562697731524283e-01 -6.562688590309962e-01 9.14121e-07 8.90131e-06 ----------------------------------------------------------------------------------------------------- 32 H 1 4.834811530008391e-01 4.834811513043712e-01 1.69647e-09 2.35504e-06 2 -7.862044470433830e-01 -7.862044238830829e-01 2.31603e-08 6.62439e-07 3 -8.935690076466027e-01 -8.935691589640850e-01 1.51317e-07 1.63468e-06 ----------------------------------------------------------------------------------------------------- * 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 = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 2.01282e-05 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 = O | a0 = 2.6753597259521484 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.599150830435909e+00 -1.599149997647265e+00 8.32789e-07 2.40698e-06 2 -1.141326689132194e+00 -1.141326923918049e+00 2.34786e-07 4.61310e-06 3 -2.830382822403254e+00 -2.830383855142014e+00 1.03274e-06 7.03337e-03 * ----------------------------------------------------------------------------------------------------- 2 O 1 -5.231629791829911e+00 -5.231629459558560e+00 3.32271e-07 4.17296e-06 2 -1.688581792120657e-01 -1.688579118578855e-01 2.67354e-07 6.56438e-06 3 -1.441451131220392e+00 -1.441451336858740e+00 2.05638e-07 3.14249e-06 ----------------------------------------------------------------------------------------------------- 3 O 1 6.582017555710391e+00 6.582017192930076e+00 3.62780e-07 6.16087e-06 2 -1.021327817132815e+01 -1.021327969814532e+01 1.52682e-06 8.42866e-06 3 1.268305510881899e+01 1.268305515388577e+01 4.50668e-08 4.04193e-06 ----------------------------------------------------------------------------------------------------- 4 O 1 -9.241454115299106e+00 -9.241453809869153e+00 3.05430e-07 8.55688e-06 2 -3.125117664159212e+00 -3.125117804417795e+00 1.40259e-07 5.97260e-06 3 -6.189060478473070e+00 -6.189060116372878e+00 3.62100e-07 5.25321e-02 * ----------------------------------------------------------------------------------------------------- 5 O 1 9.239870802615709e+00 9.239870320465222e+00 4.82150e-07 1.49764e-06 2 -4.182454124841539e+00 -4.182454273175100e+00 1.48334e-07 1.56479e-06 3 -9.248834969555508e+00 -9.248835241263585e+00 2.71708e-07 1.67138e-06 ----------------------------------------------------------------------------------------------------- 6 O 1 -1.172122850768205e-01 -1.172127214245619e-01 4.36348e-07 3.70307e-05 2 -1.167142834865408e+01 -1.167142843432617e+01 8.56721e-08 3.63578e-06 3 4.830521383735708e+00 4.830521370724824e+00 1.30109e-08 1.34127e-06 ----------------------------------------------------------------------------------------------------- 7 O 1 -2.019190153819203e-01 -2.019203461043708e-01 1.33072e-06 1.83884e-06 2 5.845330057133115e+00 5.845332932622860e+00 2.87549e-06 2.82828e-05 3 -6.897991485451882e+00 -6.897989973869295e+00 1.51158e-06 2.04897e-05 ----------------------------------------------------------------------------------------------------- 8 O 1 1.186832056682876e+00 1.186831644319268e+00 4.12364e-07 6.82237e-06 2 5.686229101862548e+00 5.686229077819179e+00 2.40434e-08 2.03780e-06 3 1.271464912312802e+01 1.271465000509102e+01 8.81963e-07 3.57015e-06 ----------------------------------------------------------------------------------------------------- 9 O 1 -3.656196242361507e+00 -3.656196305505063e+00 6.31436e-08 2.28887e-06 2 1.056618031711906e+00 1.056618213077419e+00 1.81366e-07 3.44227e-05 3 -5.737780685814641e+00 -5.737781892750063e+00 1.20694e-06 6.35104e-06 ----------------------------------------------------------------------------------------------------- 10 O 1 -3.845140809419255e+00 -3.845143147781596e+00 2.33836e-06 2.26094e-05 2 2.145115389567908e+00 2.145114397844569e+00 9.91723e-07 2.99644e-06 3 -5.782510614691246e+00 -5.782511556868807e+00 9.42178e-07 1.54325e-06 ----------------------------------------------------------------------------------------------------- 11 O 1 -9.743932481199838e+00 -9.743933201957635e+00 7.20758e-07 5.60711e-06 2 1.245293152852752e+01 1.245293279732891e+01 1.26880e-06 4.62113e-06 3 -3.134650139855637e+00 -3.134650288874913e+00 1.49019e-07 4.35083e-06 ----------------------------------------------------------------------------------------------------- 12 O 1 1.048167453099821e+01 1.048167426011493e+01 2.70883e-07 1.68321e-06 2 -1.125179648414459e+01 -1.125179672015828e+01 2.36014e-07 6.66284e-07 3 -3.879292697464040e+00 -3.879293249824549e+00 5.52361e-07 2.16392e-06 ----------------------------------------------------------------------------------------------------- 13 O 1 1.087791458382596e+01 1.087791557865425e+01 9.94828e-07 3.98215e-06 2 1.188997158848901e+01 1.188997266486198e+01 1.07637e-06 6.59482e-06 3 -3.971084167162898e+00 -3.971084845492786e+00 6.78330e-07 4.73247e-06 ----------------------------------------------------------------------------------------------------- 14 O 1 -4.401438143646928e+00 -4.401434418460581e+00 3.72519e-06 2.56927e-06 2 -1.211189917663944e+01 -1.211189922607059e+01 4.94312e-08 2.76376e-06 3 -2.069045914094102e+00 -2.069046186462504e+00 2.72368e-07 1.01666e-06 ----------------------------------------------------------------------------------------------------- 15 O 1 2.993407104949979e+00 2.993405833347875e+00 1.27160e-06 5.91641e-06 2 8.828661742361410e+00 8.828663054609544e+00 1.31225e-06 2.14605e-05 3 9.745894389128630e+00 9.745892950624317e+00 1.43850e-06 1.19958e-05 ----------------------------------------------------------------------------------------------------- 16 O 1 5.197890809659977e-01 5.197891477080587e-01 6.67421e-08 7.36638e-06 2 8.768168136859071e+00 8.768168005215472e+00 1.31644e-07 9.01901e-06 3 3.432988918412376e+00 3.432992056110535e+00 3.13770e-06 3.74874e-05 ----------------------------------------------------------------------------------------------------- 17 O 1 1.162482346052676e+00 1.162482231979991e+00 1.14073e-07 8.61012e-06 2 -8.631632936193439e+00 -8.631629422212146e+00 3.51398e-06 1.75563e-05 3 -1.152940525483565e+00 -1.152937677364797e+00 2.84812e-06 6.12919e-05 ----------------------------------------------------------------------------------------------------- 18 O 1 6.362740903314532e+00 6.362726428825769e+00 1.44745e-05 6.17303e-05 2 -7.399495909826581e-01 -7.399520824827196e-01 2.49150e-06 1.30022e-04 * 3 -3.247109155753505e+00 -3.247103736050641e+00 5.41970e-06 1.11067e-04 * ----------------------------------------------------------------------------------------------------- 19 O 1 4.874005072249278e+00 4.874003914651614e+00 1.15760e-06 2.31990e-06 2 7.549539878354281e+00 7.549534471351884e+00 5.40700e-06 6.93741e-05 * 3 -4.786215282267796e-01 -4.786272315260361e-01 5.70330e-06 2.46529e-05 ----------------------------------------------------------------------------------------------------- 20 O 1 4.659750910135095e+00 4.659753597457851e+00 2.68732e-06 5.64560e-05 2 3.113603135263215e+00 3.113603631382004e+00 4.96119e-07 1.82775e-05 3 1.577958368714440e+00 1.577942397167627e+00 1.59715e-05 7.89282e-05 * ----------------------------------------------------------------------------------------------------- 21 O 1 -9.727068075249445e+00 -9.727068010541586e+00 6.47079e-08 4.18956e-06 2 -9.203438735395794e-01 -9.203430148444290e-01 8.58695e-07 9.24578e-06 3 -9.335654691596689e+00 -9.335652886378673e+00 1.80522e-06 1.75277e-05 ----------------------------------------------------------------------------------------------------- 22 O 1 -3.155127137117335e+00 -3.155126486752353e+00 6.50365e-07 7.76951e-06 2 -1.910367011449624e+00 -1.910367663351491e+00 6.51902e-07 6.45905e-06 3 -6.445345008217124e+00 -6.445342978143029e+00 2.03007e-06 2.20005e-05 ----------------------------------------------------------------------------------------------------- 23 O 1 4.106903721188134e+00 4.106905656370450e+00 1.93518e-06 8.12116e-06 2 -2.886236239028158e+00 -2.886237996005744e+00 1.75698e-06 3.14517e-06 3 2.503132255628252e+00 2.503130425945193e+00 1.82968e-06 1.74419e-06 ----------------------------------------------------------------------------------------------------- 24 O 1 -6.912374290674564e+00 -6.912375183969645e+00 8.93295e-07 3.57934e-05 2 -3.354824674628261e+00 -3.354824247312764e+00 4.27315e-07 2.75936e-06 3 4.666203425058960e+00 4.666205232369955e+00 1.80731e-06 4.39792e-05 ----------------------------------------------------------------------------------------------------- 25 O 1 -9.025724397610290e+00 -9.025726495776844e+00 2.09817e-06 6.24254e-06 2 9.178560932793328e+00 9.178560488808712e+00 4.43985e-07 3.57587e-06 3 5.508864962974972e+00 5.508864687404965e+00 2.75570e-07 6.47578e-06 ----------------------------------------------------------------------------------------------------- 26 O 1 7.158390990303826e+00 7.158391748792839e+00 7.58489e-07 2.78328e-05 2 8.889105291720407e+00 8.889106215559854e+00 9.23839e-07 1.37003e-05 3 1.319357620208830e+01 1.319357583772922e+01 3.64359e-07 3.52857e-06 ----------------------------------------------------------------------------------------------------- 27 O 1 -1.946044994150778e-01 -1.946025648964190e-01 1.93452e-06 4.02861e-05 2 -7.495798700926037e+00 -7.495794867912569e+00 3.83301e-06 1.45060e-05 3 5.980668888238776e+00 5.980667382548266e+00 1.50569e-06 1.63060e-05 ----------------------------------------------------------------------------------------------------- 28 O 1 -2.601587725364086e+00 -2.601588597767368e+00 8.72403e-07 1.59081e-06 2 3.951095280100160e+00 3.951095063547307e+00 2.16553e-07 1.58114e-06 3 4.711488188402538e+00 4.711487595002447e+00 5.93400e-07 4.34527e-06 ----------------------------------------------------------------------------------------------------- 29 O 1 -3.854643416607398e+00 -3.854632884700349e+00 1.05319e-05 1.68180e-05 2 -4.762849350031165e+00 -4.762848363654089e+00 9.86377e-07 1.70896e-05 3 1.076257002162837e+00 1.076257498534497e+00 4.96372e-07 7.08375e-05 * ----------------------------------------------------------------------------------------------------- 30 O 1 1.131133460128261e+01 1.131133294841930e+01 1.65286e-06 1.77286e-05 2 -7.637759068196237e+00 -7.637759225961469e+00 1.57765e-07 5.91551e-06 3 -8.386540366601279e+00 -8.386540511859600e+00 1.45258e-07 2.39299e-06 ----------------------------------------------------------------------------------------------------- 31 O 1 1.835242986744497e+00 1.835240948395027e+00 2.03835e-06 1.26219e-06 2 -1.584094372314275e-01 -1.584064276839977e-01 3.00955e-06 6.53617e-06 3 1.864536433443248e+00 1.864540638899296e+00 4.20546e-06 1.60357e-05 ----------------------------------------------------------------------------------------------------- 32 O 1 -9.843153990330389e+00 -9.843154654050304e+00 6.63720e-07 3.27540e-06 2 3.009399625573983e+00 3.009398433893365e+00 1.19168e-06 3.21075e-05 3 -4.261498267870452e+00 -4.261498005309165e+00 2.62561e-07 1.27375e-05 ----------------------------------------------------------------------------------------------------- * 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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 1.89989e-05 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 H O | a0 = 2.9248747302091194 | (Configuration in file "config-CHO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 2.083092003792252e+00 2.083122995519626e+00 3.09917e-05 1.14033e-03 2 4.824619022907640e-01 4.824173471752922e-01 4.45551e-05 2.69211e-03 3 1.794241737597650e+00 1.794220681156701e+00 2.10564e-05 2.50499e-04 ----------------------------------------------------------------------------------------------------- 2 H 1 -8.842934447831670e-01 -8.842898238311425e-01 3.62095e-06 3.78458e-04 2 -2.194563091095273e+00 -2.194423371824912e+00 1.39719e-04 2.03820e-03 3 1.994371186610101e+00 1.994482404303549e+00 1.11218e-04 4.65394e-03 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.820052153568863e+00 -1.820010016373907e+00 4.21372e-05 1.25273e-03 2 5.565772772952881e+00 5.565732247474052e+00 4.05255e-05 4.61328e-03 3 -3.129371493165842e+00 -3.129307093802790e+00 6.43994e-05 1.51099e-04 ----------------------------------------------------------------------------------------------------- 4 C 1 4.713555765616688e-01 4.713494935033345e-01 6.08306e-06 6.94430e-04 2 -5.648558372197177e+00 -5.648421198549570e+00 1.37174e-04 8.07678e-05 3 4.650379772224621e+00 4.650260086789562e+00 1.19685e-04 7.12447e-03 ----------------------------------------------------------------------------------------------------- 5 O 1 -2.491192556171618e+00 -2.491326829273143e+00 1.34273e-04 1.52512e-03 2 5.986195099847827e-01 5.986071311068908e-01 1.23789e-05 3.81718e-03 3 3.616323047552862e+00 3.616321372888513e+00 1.67466e-06 1.07567e-03 ----------------------------------------------------------------------------------------------------- 6 O 1 -2.902685142870485e-01 -2.901980706848392e-01 7.04436e-05 3.79858e-04 2 -2.841775596312815e-01 -2.841756972484124e-01 1.86238e-06 2.75792e-04 3 9.664375151429832e-01 9.665232667833138e-01 8.57516e-05 3.36237e-04 ----------------------------------------------------------------------------------------------------- 7 H 1 -1.615921526212340e+00 -1.616688471974945e+00 7.66946e-04 2.59366e-03 2 8.090571130329113e-01 8.091513700884821e-01 9.42571e-05 4.23362e-03 3 1.749040782416944e+00 1.749058106915612e+00 1.73245e-05 6.67434e-04 ----------------------------------------------------------------------------------------------------- 8 H 1 2.229967166420297e-01 2.230085916472315e-01 1.18750e-05 2.10054e-04 2 5.679588647586591e-01 5.680168059147149e-01 5.79412e-05 6.12338e-03 3 -3.846808176519565e+00 -3.846818665677583e+00 1.04892e-05 4.80382e-03 ----------------------------------------------------------------------------------------------------- 9 O 1 4.519773709089314e-01 4.524346992132791e-01 4.57328e-04 3.90931e-05 2 3.043397424858592e+00 3.043454944470641e+00 5.75196e-05 1.07597e-03 3 1.964691464682859e+00 1.964677541473329e+00 1.39232e-05 1.45932e-03 ----------------------------------------------------------------------------------------------------- 10 H 1 -2.622633311581969e-01 -2.622593144560806e-01 4.01670e-06 2.13401e-04 2 -2.055372936609821e+00 -2.055748460506937e+00 3.75524e-04 2.41135e-03 3 9.967567505145124e-01 9.965140595471261e-01 2.42691e-04 1.89351e-03 ----------------------------------------------------------------------------------------------------- 11 O 1 1.310380144150267e+00 1.310342833042081e+00 3.73111e-05 3.93314e-03 2 8.125842381080504e-01 8.124848340914217e-01 9.94040e-05 4.00944e-04 3 2.105264893284835e+00 2.105014419090688e+00 2.50474e-04 9.57224e-04 ----------------------------------------------------------------------------------------------------- 12 C 1 2.832046656536102e-01 2.832113017421783e-01 6.63609e-06 9.09110e-03 * 2 -4.092175041946286e+00 -4.092207208210964e+00 3.21663e-05 8.47115e-03 3 1.055794650783868e+00 1.055763007334395e+00 3.16434e-05 1.12321e-04 ----------------------------------------------------------------------------------------------------- 13 O 1 -4.331031772684167e-01 -4.337074004910749e-01 6.04223e-04 6.51431e-05 2 4.641533794835166e-02 4.648868981612347e-02 7.33519e-05 9.10315e-05 3 1.453062256811835e+00 1.452797391026848e+00 2.64866e-04 2.24965e-03 ----------------------------------------------------------------------------------------------------- 14 C 1 -1.943901359518656e+00 -1.943897643193797e+00 3.71632e-06 3.68326e-03 2 2.808029834720972e-01 2.808237540842562e-01 2.07706e-05 7.13488e-05 3 1.520927319242506e+00 1.520935822308955e+00 8.50307e-06 1.39855e-05 ----------------------------------------------------------------------------------------------------- 15 H 1 -1.578550947488524e+00 -1.578608333782827e+00 5.73863e-05 5.39330e-05 2 -1.199436057374094e+00 -1.199406709397836e+00 2.93480e-05 5.11284e-03 3 2.299695745411652e+00 2.299743333696090e+00 4.75883e-05 4.99695e-03 ----------------------------------------------------------------------------------------------------- 16 C 1 2.805120222000925e+00 2.805159469112954e+00 3.92471e-05 3.14025e-04 2 7.173520034810416e-01 7.172002645978909e-01 1.51739e-04 1.00033e-03 3 4.252999810859976e+00 4.252959658948918e+00 4.01519e-05 5.65405e-04 ----------------------------------------------------------------------------------------------------- 17 O 1 2.145595335160631e+00 2.145593944942937e+00 1.39022e-06 7.30360e-04 2 4.584711906851815e+00 4.584805811403617e+00 9.39046e-05 5.73796e-04 3 -4.618768877285926e+00 -4.619034723576255e+00 2.65846e-04 3.51400e-04 ----------------------------------------------------------------------------------------------------- 18 H 1 3.561030673338973e-01 3.560356097644258e-01 6.74576e-05 4.29736e-03 2 -1.088420763042749e+00 -1.088499754616022e+00 7.89916e-05 1.74287e-03 3 1.303293177386174e+00 1.303303403685462e+00 1.02263e-05 2.41612e-04 ----------------------------------------------------------------------------------------------------- 19 C 1 -7.244119605807893e-01 -7.244222561273864e-01 1.02955e-05 7.14601e-04 2 4.758532588532714e+00 4.758585768951237e+00 5.31804e-05 3.75421e-04 3 -1.865281565712855e+00 -1.865365756499602e+00 8.41908e-05 1.91770e-05 ----------------------------------------------------------------------------------------------------- 20 O 1 3.672974212810505e+00 3.672953532453661e+00 2.06804e-05 1.97048e-03 2 -2.109489064998495e+00 -2.109385831095968e+00 1.03234e-04 1.42895e-03 3 3.012386353204741e-01 3.012412194197969e-01 2.58410e-06 1.79344e-03 ----------------------------------------------------------------------------------------------------- 21 O 1 2.155137769227386e+00 2.154978276512627e+00 1.59493e-04 2.58143e-03 2 2.592974398852032e+00 2.593094448097601e+00 1.20049e-04 2.85352e-03 3 -1.121322691896030e+00 -1.121069939981957e+00 2.52752e-04 3.62795e-03 ----------------------------------------------------------------------------------------------------- 22 C 1 -4.803674325460745e+00 -4.803784704956837e+00 1.10379e-04 1.22056e-04 2 -1.410274686329551e+00 -1.410354461413406e+00 7.97751e-05 2.26663e-03 3 2.459551365361190e+00 2.459948531666403e+00 3.97166e-04 5.65607e-05 ----------------------------------------------------------------------------------------------------- 23 O 1 -2.486528773025570e+00 -2.486579792848546e+00 5.10198e-05 3.28082e-04 2 4.445471901841988e+00 4.445287255152630e+00 1.84647e-04 1.11591e-03 3 -7.803132480719748e-01 -7.802982226340267e-01 1.50254e-05 9.20798e-05 ----------------------------------------------------------------------------------------------------- 24 C 1 2.839491701569088e+00 2.839485340928323e+00 6.36064e-06 8.50437e-04 2 -3.807390319890374e+00 -3.807437445080170e+00 4.71252e-05 5.26103e-04 3 -1.793000105109476e+00 -1.792974537519541e+00 2.55676e-05 1.38421e-04 ----------------------------------------------------------------------------------------------------- 25 C 1 1.834269014246872e+00 1.834275685810139e+00 6.67156e-06 3.65403e-05 2 1.819473263942170e+00 1.819372478326373e+00 1.00786e-04 6.47677e-03 3 -5.304121315642290e+00 -5.304296356087056e+00 1.75040e-04 2.70979e-03 ----------------------------------------------------------------------------------------------------- 26 C 1 -1.881007690033424e+00 -1.880904322333576e+00 1.03368e-04 1.67313e-03 2 -4.955444462430124e-01 -4.955691390465412e-01 2.46928e-05 3.53652e-04 3 -5.702599650485361e+00 -5.702557977785741e+00 4.16727e-05 9.84873e-04 ----------------------------------------------------------------------------------------------------- 27 C 1 1.632706546114385e+00 1.632759931736221e+00 5.33856e-05 5.64845e-03 2 2.106420802759157e+00 2.106365841361871e+00 5.49614e-05 1.92554e-03 3 -1.383190742121877e-01 -1.383520196835412e-01 3.29455e-05 5.12766e-04 ----------------------------------------------------------------------------------------------------- 28 H 1 1.285405178633826e+00 1.285406321005003e+00 1.14237e-06 1.91887e-04 2 -1.244202359796056e+00 -1.244246209434714e+00 4.38496e-05 5.20993e-04 3 -1.384549181757889e-01 -1.384363094987036e-01 1.86087e-05 2.21896e-03 ----------------------------------------------------------------------------------------------------- 29 O 1 4.018568803946557e+00 4.018451022973245e+00 1.17781e-04 4.23275e-04 2 -3.019148640594545e+00 -3.019440760498967e+00 2.92120e-04 1.40076e-03 3 -1.205363128145525e+00 -1.205649545959489e+00 2.86418e-04 4.69852e-04 ----------------------------------------------------------------------------------------------------- 30 H 1 -2.846152752829324e+00 -2.846132077554390e+00 2.06753e-05 8.53280e-04 2 1.717231506524713e-01 1.717674586450161e-01 4.43080e-05 6.62238e-04 3 -3.552606783012592e+00 -3.552593072127937e+00 1.37109e-05 6.56885e-03 ----------------------------------------------------------------------------------------------------- 31 H 1 -5.013955246994501e-01 -5.013880847632158e-01 7.43994e-06 7.59207e-05 2 -1.695344811667571e+00 -1.695347073693062e+00 2.26203e-06 2.23100e-04 3 -1.291938321561138e+00 -1.291939968255426e+00 1.64669e-06 1.35329e-05 ----------------------------------------------------------------------------------------------------- 32 H 1 -3.005660291666701e+00 -3.005654743265982e+00 5.54840e-06 2.57973e-05 2 -3.059632012904185e+00 -3.059521764913814e+00 1.10248e-04 4.34184e-03 3 4.199237791501888e-03 3.974757151524633e-03 2.24481e-04 1.36885e-04 ----------------------------------------------------------------------------------------------------- * 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 = 32, direction = 3: |F_model - F_numer| error = ----------------------- = 5.64766e-02 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.64766e-02 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: D Comment: The letter grade D was assigned because the normalized error in the computation was 5.64766e-02 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.