!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Williams_Mishin_CuAg__MO_128703483589_004 Supported species : Ag Cu 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 = Ag | a0 = 4.09000015259 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 2.765237153279919e-01 2.765237152829456e-01 4.50463e-11 1.49157e-10 2 -1.083734848314493e-03 -1.083734854787966e-03 6.47347e-12 1.45279e-10 3 -3.128574629634494e-01 -3.128574630056650e-01 4.22156e-11 4.06428e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.249402746738283e-01 -4.249402747788919e-01 1.05064e-10 7.32734e-10 2 4.102727719222867e-01 4.102727718903322e-01 3.19544e-11 3.40516e-10 3 7.018683542195530e-01 7.018683541791699e-01 4.03830e-11 5.36844e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 2.538760695561225e+00 2.538760695612081e+00 5.08553e-11 6.45707e-10 2 2.072835895646269e-01 2.072835896938675e-01 1.29241e-10 5.98723e-10 3 -1.947570793929587e+00 -1.947570793686004e+00 2.43584e-10 2.32895e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 5.378363943780643e-01 5.378363943899572e-01 1.18929e-11 1.70843e-10 2 5.601956325523462e-01 5.601956325515628e-01 7.83373e-13 6.67809e-09 * 3 5.494606681307765e-01 5.494606681505333e-01 1.97568e-11 1.28089e-09 ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.748886113608437e-01 1.748886115013989e-01 1.40555e-10 6.40311e-10 2 2.493176977997447e-01 2.493176977910076e-01 8.73704e-12 5.78384e-10 3 5.877042686876762e-01 5.877042687169293e-01 2.92530e-11 1.06928e-10 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.985005294734803e-01 -6.985005296076557e-01 1.34175e-10 2.09427e-09 2 4.670983436572774e-01 4.670983435924131e-01 6.48643e-11 8.07810e-10 3 4.614323712569377e-01 4.614323712540894e-01 2.84833e-12 1.59348e-09 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.131105030145694e-01 5.131105030076687e-01 6.90070e-12 6.90093e-10 2 -2.246788225161157e+00 -2.246788225267638e+00 1.06481e-10 1.84069e-10 3 -2.487495519619236e+00 -2.487495519645212e+00 2.59766e-11 6.91701e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.694132300669724e+00 -1.694132300586400e+00 8.33242e-11 1.81723e-10 2 -1.334980945972871e+00 -1.334980945582118e+00 3.90753e-10 8.95205e-10 3 -6.867135198786007e-01 -6.867135198879908e-01 9.39004e-12 4.14159e-09 * ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.182236572407320e+00 -1.182236572413665e+00 6.34515e-12 4.60588e-10 2 -2.261669291980269e+00 -2.261669291951810e+00 2.84595e-11 6.05608e-10 3 -2.334138713719093e+00 -2.334138713730043e+00 1.09504e-11 8.65457e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.253811460216030e-01 -6.253811458830155e-01 1.38587e-10 1.16535e-09 2 1.850006619929801e+00 1.850006619924202e+00 5.59930e-12 2.06681e-10 3 -1.676240734746661e+00 -1.676240734730334e+00 1.63269e-11 2.03338e-09 ----------------------------------------------------------------------------------------------------- 11 Ag 1 1.621001849001538e-01 1.621001848503391e-01 4.98147e-11 4.81723e-09 * 2 -1.916102014233528e+00 -1.916102014095537e+00 1.37991e-10 4.62568e-09 * 3 2.215998540017518e+00 2.215998540000417e+00 1.71010e-11 2.61606e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 3.541947291407164e-02 3.541947308452959e-02 1.70458e-10 1.35622e-10 2 1.655254063679012e+00 1.655254063618258e+00 6.07536e-11 3.06464e-10 3 1.403964867892637e+00 1.403964867734384e+00 1.58253e-10 5.93618e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -9.524049987225371e-01 -9.524049986668706e-01 5.56666e-11 2.23074e-09 2 -2.272520779222720e+00 -2.272520779283608e+00 6.08882e-11 9.57665e-11 3 -3.083186751108316e+00 -3.083186751074427e+00 3.38893e-11 7.81619e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.434970247244868e-01 2.434970247572460e-01 3.27592e-11 1.82782e-10 2 8.125603186568154e-01 8.125603187781472e-01 1.21332e-10 2.15004e-10 3 -2.069227889719312e-01 -2.069227890222977e-01 5.03665e-11 1.39118e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.919467418285917e+00 2.919467418432603e+00 1.46686e-10 5.22087e-10 2 -2.634522149580057e-01 -2.634522149307624e-01 2.72433e-11 7.19645e-10 3 1.773051381285911e+00 1.773051381410440e+00 1.24529e-10 1.81122e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.200663689479472e+00 1.200663689428526e+00 5.09457e-11 8.02011e-10 2 2.244981772513923e+00 2.244981772577914e+00 6.39910e-11 9.01373e-10 3 1.549670399991721e+00 1.549670399952818e+00 3.89035e-11 3.11637e-09 * ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.987726201692865e+00 -1.987726201743667e+00 5.08018e-11 8.11871e-10 2 4.956035513618502e-02 4.956035513450048e-02 1.68453e-12 2.38481e-10 3 2.146317985695266e+00 2.146317985731084e+00 3.58180e-11 3.82334e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 7.705052112242147e-01 7.705052113331463e-01 1.08932e-10 4.01632e-10 2 7.828012657573489e-01 7.828012657469920e-01 1.03568e-11 4.66427e-10 3 2.665157231085763e-01 2.665157229924485e-01 1.16128e-10 2.97542e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 1.352653854101770e-01 1.352653854909822e-01 8.08051e-11 2.19056e-09 2 6.862331823772704e-01 6.862331823688936e-01 8.37674e-12 5.00519e-10 3 -7.214820096949065e-01 -7.214820095933532e-01 1.01553e-10 2.31874e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 7.416272398360929e-01 7.416272397695519e-01 6.65410e-11 4.04162e-10 2 1.373941945530873e-01 1.373941945057820e-01 4.73053e-11 1.16708e-10 3 -7.463005875286183e-01 -7.463005875491957e-01 2.05774e-11 4.38140e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.195526868757998e+00 -1.195526868748522e+00 9.47531e-12 8.65339e-10 2 2.791103672967195e-01 2.791103673749863e-01 7.82668e-11 5.36119e-10 3 9.222738062566116e-01 9.222738064459353e-01 1.89324e-10 1.92187e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 3.051467078254201e-01 3.051467076568545e-01 1.68566e-10 3.77051e-10 2 2.207020317722449e+00 2.207020317644496e+00 7.79528e-11 5.13239e-09 * 3 2.377098055680856e+00 2.377098055542601e+00 1.38255e-10 5.24955e-10 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -6.082677455860428e-01 -6.082677455908673e-01 4.82447e-12 4.14037e-10 2 5.061747907763161e-01 5.061747907650450e-01 1.12711e-11 1.00913e-09 3 -5.442849140948010e-01 -5.442849140846344e-01 1.01665e-11 9.36842e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 9.230070129608784e-03 9.230070097161366e-03 3.24474e-11 8.92980e-10 2 1.186017075877152e-01 1.186017075745957e-01 1.31195e-11 8.21180e-10 3 -8.180586872885270e-01 -8.180586873228408e-01 3.43138e-11 2.25961e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -7.940279953227966e-01 -7.940279953111347e-01 1.16619e-11 8.68338e-10 2 -8.589799187800840e-01 -8.589799187908342e-01 1.07503e-11 1.40412e-09 3 -2.827700267872481e-01 -2.827700267984316e-01 1.11836e-11 4.74581e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.077355975075621e+00 -1.077355974888805e+00 1.86817e-10 1.71977e-10 2 1.733476520544993e+00 1.733476520645805e+00 1.00812e-10 1.47693e-10 3 -2.083233304177644e+00 -2.083233304107628e+00 7.00164e-11 1.42416e-09 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.306648071969887e+00 1.306648072042785e+00 7.28981e-11 9.52430e-10 2 -3.771719823149583e+00 -3.771719822962160e+00 1.87423e-10 5.77521e-10 3 1.649794129316831e+00 1.649794129287155e+00 2.96763e-11 1.22799e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.137906913608999e+00 -1.137906913600433e+00 8.56604e-12 1.22460e-09 2 1.145970108918260e+00 1.145970108826037e+00 9.22229e-11 1.42263e-10 3 -1.838858235789584e-01 -1.838858235405802e-01 3.83783e-11 8.40114e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.742919163808573e-01 -2.742919164960408e-01 1.15184e-10 3.71889e-09 * 2 -8.517085174577189e-01 -8.517085172482775e-01 2.09441e-10 5.66754e-10 3 9.851520337229415e-01 9.851520338945214e-01 1.71580e-10 1.57039e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -5.668336067703182e-01 -5.668336067928366e-01 2.25183e-11 2.24110e-10 2 -3.616045707681743e-02 -3.616045708326747e-02 6.45004e-12 1.77210e-10 3 -5.183965595448561e-01 -5.183965595299763e-01 1.48798e-11 1.24837e-10 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.951498057555870e-01 1.951498057273218e-01 2.82652e-11 2.20786e-10 2 -1.135042983216932e+00 -1.135042983211362e+00 5.56999e-12 3.29625e-10 3 1.094664795073285e-01 1.094664795155930e-01 8.26453e-12 2.25724e-09 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.153692843066209e+00 1.153692843068858e+00 2.64877e-12 2.47119e-10 2 8.468952851118239e-01 8.468952849628609e-01 1.48963e-10 8.06501e-10 3 9.337691328612934e-01 9.337691327052213e-01 1.56072e-10 7.76403e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = --------------------------------- = 5.97330e-09 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cu | a0 = 3.61499977112 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.525683865372782e-01 2.525683864418980e-01 9.53802e-11 4.27827e-10 2 -7.717097986501939e-02 -7.717098003060015e-02 1.65581e-10 1.24293e-08 * 3 3.475131155114140e-02 3.475131147984117e-02 7.13002e-11 8.52565e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -6.880712026886091e-01 -6.880712028940543e-01 2.05445e-10 3.35741e-10 2 1.005958914499345e+00 1.005958914640768e+00 1.41423e-10 1.13189e-09 3 7.562479068187581e-01 7.562479069497049e-01 1.30947e-10 8.18331e-09 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 -6.066923024954047e-01 -6.066923023667704e-01 1.28634e-10 4.72907e-10 2 5.227764364707166e-01 5.227764365496070e-01 7.88904e-11 3.83031e-10 3 -7.189350054423274e-02 -7.189350068270191e-02 1.38469e-10 8.93618e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 7.130957379308990e-01 7.130957379511520e-01 2.02530e-11 2.41428e-09 2 2.574039571488229e-01 2.574039570494624e-01 9.93605e-11 1.17760e-09 3 5.873573870828880e-01 5.873573869910693e-01 9.18187e-11 2.20812e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.971380450928666e-01 3.971380451090744e-01 1.62078e-11 2.03539e-09 2 -1.223501553712862e-01 -1.223501550981247e-01 2.73162e-10 5.58348e-10 3 8.478966879908117e-01 8.478966879856127e-01 5.19906e-12 2.96234e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -3.172557765845385e-01 -3.172557767086511e-01 1.24113e-10 6.84645e-10 2 -3.593319296353920e-02 -3.593319297484079e-02 1.13016e-11 1.84085e-10 3 -2.209533028685108e+00 -2.209533028594266e+00 9.08420e-11 6.04404e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -6.265091527715785e-01 -6.265091528770634e-01 1.05485e-10 2.38525e-10 2 -7.231344910556936e-01 -7.231344909691373e-01 8.65563e-11 5.53019e-10 3 1.226426106329422e+00 1.226426106335980e+00 6.55720e-12 1.70071e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.447060925886255e+00 -1.447060925876483e+00 9.77241e-12 7.03708e-10 2 2.121686876434891e+00 2.121686876168580e+00 2.66311e-10 7.14911e-10 3 -4.104057689035321e+00 -4.104057688975690e+00 5.96314e-11 6.44398e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 9.129168131637603e-01 9.129168130040805e-01 1.59680e-10 2.84031e-10 2 -1.415477552979167e-01 -1.415477551821748e-01 1.15742e-10 1.09282e-09 3 9.685268397090435e-01 9.685268396752106e-01 3.38329e-11 1.89939e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 2.329062844469737e-01 2.329062845205944e-01 7.36207e-11 9.05997e-10 2 -8.072853152015592e-01 -8.072853154580194e-01 2.56460e-10 1.69737e-10 3 1.009868752803366e+00 1.009868752792853e+00 1.05127e-11 2.06646e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 3.010659152384653e-01 3.010659153116758e-01 7.32105e-11 6.20837e-10 2 1.017403874354081e+00 1.017403874431466e+00 7.73850e-11 1.31042e-09 3 -5.859275977402975e-01 -5.859275974889535e-01 2.51344e-10 1.17599e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 8.815050876237457e-01 8.815050875215552e-01 1.02190e-10 8.69482e-10 2 -1.231205825172433e+00 -1.231205825182556e+00 1.01226e-11 4.83082e-10 3 2.249731271834501e-01 2.249731271351937e-01 4.82565e-11 2.54524e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.057480388551463e+00 -1.057480388342672e+00 2.08791e-10 4.79285e-09 * 2 -4.416368476805257e-01 -4.416368476893721e-01 8.84642e-12 1.55243e-10 3 -1.131686850125417e+00 -1.131686850109358e+00 1.60592e-11 2.88753e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 4.752400240265367e-01 4.752400241073004e-01 8.07637e-11 8.50939e-10 2 -4.912190545265937e-01 -4.912190546255836e-01 9.89899e-11 3.02301e-09 3 -6.452762403173230e-01 -6.452762401416551e-01 1.75668e-10 6.19882e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.674982710181947e+00 1.674982710091550e+00 9.03972e-11 3.79401e-10 2 2.417701832402764e+00 2.417701832319155e+00 8.36096e-11 3.39139e-10 3 1.747334476234160e+00 1.747334476085734e+00 1.48426e-10 1.10729e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.376323910116140e+00 -1.376323910219006e+00 1.02866e-10 5.71514e-10 2 1.490456599055261e-02 1.490456585009553e-02 1.40457e-10 6.40751e-10 3 2.143838740075126e+00 2.143838740114380e+00 3.92535e-11 3.91692e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 1.010184676283010e+00 1.010184676382001e+00 9.89919e-11 7.38243e-10 2 8.476612119259364e-01 8.476612121062569e-01 1.80321e-10 1.15068e-09 3 -3.746575935503550e-01 -3.746575936064487e-01 5.60937e-11 8.09840e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -2.277094465177844e-01 -2.277094462909491e-01 2.26835e-10 9.18347e-10 2 -1.684068668333064e+00 -1.684068668185466e+00 1.47598e-10 5.67205e-10 3 -6.871411673518099e-01 -6.871411672721868e-01 7.96231e-11 1.84794e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -5.819448002220992e-01 -5.819448001008956e-01 1.21204e-10 7.14332e-10 2 3.400017290008832e-01 3.400017290639377e-01 6.30546e-11 5.27025e-09 * 3 -9.071088134035254e-01 -9.071088133356370e-01 6.78885e-11 6.17459e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.179120528583963e-01 6.179120529112359e-01 5.28395e-11 4.45440e-10 2 8.097399763006810e-02 8.097399762877537e-02 1.29273e-12 5.95963e-10 3 -4.351597219406714e-01 -4.351597220582345e-01 1.17563e-10 1.05172e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -6.052738507526768e-01 -6.052738506900317e-01 6.26451e-11 8.72733e-10 2 -4.957614916792704e+00 -4.957614916788762e+00 3.94262e-12 3.43046e-10 3 2.475561460330703e+00 2.475561460217122e+00 1.13581e-10 5.85003e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 4.481329760669424e+00 4.481329760650517e+00 1.89067e-11 3.15423e-09 2 -1.865963459308554e+00 -1.865963459009677e+00 2.98876e-10 1.06609e-09 3 -2.139614466549898e+00 -2.139614466603099e+00 5.32014e-11 1.74644e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -7.990013213009338e-01 -7.990013209486657e-01 3.52268e-10 5.60250e-10 2 7.289208807942739e-01 7.289208805862103e-01 2.08064e-10 1.59925e-09 3 -8.861004460087816e-01 -8.861004460255205e-01 1.67389e-11 5.69511e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -1.600338072735593e+00 -1.600338072725301e+00 1.02915e-11 2.20971e-10 2 9.059350523332675e-01 9.059350523594317e-01 2.61642e-11 2.91512e-09 3 2.853341095502894e+00 2.853341095751114e+00 2.48220e-10 1.65601e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 7.006050741743872e-01 7.006050741960744e-01 2.16872e-11 1.17235e-09 2 1.838979491581274e-01 1.838979491350028e-01 2.31246e-11 7.10080e-10 3 -9.957159127593682e-02 -9.957159133163662e-02 5.56998e-11 1.04017e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 1.586726148393783e+00 1.586726148382731e+00 1.10514e-11 3.22147e-10 2 1.663704691155951e-01 1.663704691905862e-01 7.49911e-11 9.88462e-10 3 -5.446520116067804e+00 -5.446520116134124e+00 6.63203e-11 2.51109e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -2.725708270902006e+00 -2.725708270875734e+00 2.62719e-11 4.64491e-11 2 -2.435093645095766e+00 -2.435093645075419e+00 2.03477e-11 7.70511e-09 * 3 5.513565026301827e-01 5.513565025935404e-01 3.66422e-11 3.17718e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.954796054217048e+00 -2.954796054327567e+00 1.10520e-10 9.83887e-10 2 -6.334104092627910e-01 -6.334104093500800e-01 8.72890e-11 3.43838e-10 3 2.294116066472201e+00 2.294116066538345e+00 6.61435e-11 3.31440e-09 * ----------------------------------------------------------------------------------------------------- 29 Cu 1 -2.130969922923097e+00 -2.130969922800621e+00 1.22477e-10 1.63948e-08 * 2 2.407778491566814e+00 2.407778491682537e+00 1.15723e-10 1.94068e-09 3 -4.487587015787735e-01 -4.487587013534742e-01 2.25299e-10 4.84051e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.014920189263133e+00 -1.014920189196699e+00 6.64337e-11 1.55601e-10 2 3.570715175047659e-02 3.570715175866612e-02 8.18953e-12 7.16649e-10 3 -9.930701328782648e-01 -9.930701330980525e-01 2.19788e-10 6.06959e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.573327319921830e-01 1.573327320587167e-01 6.65336e-11 1.09887e-09 2 7.413641509962132e-01 7.413641511239518e-01 1.27739e-10 7.03240e-10 3 1.947549891836178e+00 1.947549891798482e+00 3.76963e-11 5.22705e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 4.364546139314707e+00 4.364546139350227e+00 3.55200e-11 4.07217e-10 2 1.851187174354615e+00 1.851187174209017e+00 1.45599e-10 8.88742e-10 3 1.496931304503196e+00 1.496931304486871e+00 1.63247e-11 6.79970e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 16, direction = 2: |F_model - F_numer| error = --------------------------------- = 9.42376e-09 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ag Cu | a0 = 3.81666640985 | (Configuration in file "config-AgCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 -1.139552525836223e+00 -1.073558957995067e+00 6.59936e-02 6.79319e-11 2 6.234889467221117e-01 6.358850387244001e-01 1.23961e-02 8.42836e-10 3 -1.095116501174382e+00 -1.036351034133523e+00 5.87655e-02 2.78888e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -1.663525865249041e+00 -1.613292923875723e+00 5.02329e-02 1.02582e-09 2 1.352444863671986e+00 1.366038973838941e+00 1.35941e-02 4.46426e-09 3 -8.074663364488668e-01 -7.134831451027956e-01 9.39832e-02 3.56823e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 -1.688685785403856e-01 -2.256597182550636e-01 5.67911e-02 1.18327e-09 2 -1.179917470056830e+00 -1.137190595261480e+00 4.27269e-02 7.07480e-10 3 2.775267293789629e+00 2.711357832168885e+00 6.39095e-02 9.11628e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.568505290876800e+00 -1.453335081847039e+00 1.15170e-01 8.04239e-10 2 -1.217063556365365e-01 -8.526761080437449e-02 3.64387e-02 5.94355e-10 3 -1.518824313751694e+00 -1.477361264813130e+00 4.14630e-02 3.55120e-09 ----------------------------------------------------------------------------------------------------- 5 Ag 1 2.304622492370520e+00 2.357337530420782e+00 5.27150e-02 3.77569e-09 2 -1.168991153296630e+00 -1.160645800128454e+00 8.34535e-03 2.34936e-09 3 -1.581562009339690e+00 -1.569747839830960e+00 1.18142e-02 3.48839e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -5.311932609348192e-01 -6.326937123433002e-01 1.01500e-01 3.52876e-10 2 -3.279692622266516e-01 -2.543626326103544e-01 7.36066e-02 9.57979e-10 3 3.355568751755975e-01 4.710348886785726e-01 1.35478e-01 6.23431e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 2.542170412543538e-01 1.187349722164081e-01 1.35482e-01 1.35515e-09 2 4.627595196527586e-01 5.616457656469167e-01 9.88862e-02 4.83463e-09 3 -6.187938251397779e-01 -5.524123734766784e-01 6.63815e-02 5.73386e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.787866617457155e+00 -1.764686418286309e+00 2.31802e-02 1.15724e-09 2 -2.677249006007159e+00 -2.716943981510722e+00 3.96950e-02 3.01725e-09 3 -1.632027387876279e-01 -2.435884866618992e-01 8.03857e-02 5.08256e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -6.371934390907407e-01 -6.609654041504528e-01 2.37720e-02 5.95870e-09 2 -1.411515977363132e+00 -1.370531471521224e+00 4.09845e-02 6.83835e-10 3 7.830798380688279e-01 7.710890619382975e-01 1.19908e-02 1.02149e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 1.104517555146915e+00 1.162266957589275e+00 5.77494e-02 3.65042e-10 2 1.134522157511477e+00 1.077120823711360e+00 5.74013e-02 6.61243e-10 3 7.973699388425004e-01 8.323097488029784e-01 3.49398e-02 9.26004e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -9.459707368736320e-01 -1.044785576207889e+00 9.88148e-02 8.58013e-10 2 3.465227625869970e+00 3.503936028565213e+00 3.87084e-02 5.53276e-09 3 -3.823473501232781e+00 -3.800720551361001e+00 2.27529e-02 5.67656e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 9.880197730338605e-01 1.033342066139089e+00 4.53223e-02 2.28869e-10 2 -9.843818796675715e-01 -1.045098612151023e+00 6.07167e-02 2.24894e-09 3 9.766264645466501e-02 8.912202896928952e-02 8.54062e-03 8.51050e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -2.929730951426423e+00 -2.970144641084197e+00 4.04137e-02 3.10396e-09 2 -1.952916119459976e+00 -1.912019762690135e+00 4.08964e-02 5.94046e-10 3 -1.362942425186665e+00 -1.325857385475398e+00 3.70850e-02 6.85737e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.017626872471603e+00 2.032971117906394e+00 1.53442e-02 3.62922e-10 2 2.819208087710401e+00 2.815452952845446e+00 3.75513e-03 1.58082e-09 3 -1.130228850755590e+00 -1.142652049385267e+00 1.24232e-02 1.90067e-09 ----------------------------------------------------------------------------------------------------- 15 Ag 1 3.578015924219814e+00 3.567915301456304e+00 1.01006e-02 2.85183e-09 2 1.593091422381816e+00 1.554502993130585e+00 3.85884e-02 3.56968e-10 3 1.781216798684481e+00 1.742382789454234e+00 3.88340e-02 5.19938e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -3.891377254245171e-01 -4.149722274622714e-01 2.58345e-02 6.99133e-10 2 2.756414228535832e-02 -7.624180589697500e-02 1.03806e-01 3.93996e-09 3 1.009523285592197e+00 1.023637782660366e+00 1.41145e-02 2.54274e-09 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -8.827232098333978e-01 -8.893877457766284e-01 6.66454e-03 1.21802e-09 2 -1.112455694525202e+00 -1.106968023450217e+00 5.48767e-03 3.91252e-09 3 -7.986764754458447e-01 -7.493622480083793e-01 4.93142e-02 5.53789e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 -1.736303430291674e+00 -1.884357408414034e+00 1.48054e-01 1.76144e-09 2 -1.610653164956213e+00 -1.486754768647345e+00 1.23898e-01 2.79470e-10 3 -6.453806559639474e-01 -6.210283308985406e-01 2.43523e-02 3.83328e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -7.419642327228829e-01 -7.548095622016161e-01 1.28453e-02 4.34891e-09 2 -2.093929216922267e+00 -2.084468987378562e+00 9.46023e-03 2.14850e-10 3 2.726068943196373e+00 2.726321484565386e+00 2.52541e-04 2.14246e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.128604316438362e-01 6.820759496248897e-01 6.92155e-02 1.92284e-10 2 9.327503645351962e-01 8.954853778248306e-01 3.72650e-02 5.09003e-10 3 2.838784859425688e-01 2.125605333805731e-01 7.13180e-02 4.80622e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 1.318585068608171e+00 1.389252538617066e+00 7.06675e-02 7.28473e-10 2 -1.543912901949699e+00 -1.547508425385054e+00 3.59552e-03 2.22923e-09 3 -8.433990109826933e-03 -7.383126119277329e-02 6.53973e-02 6.28500e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 1.348119584729121e+00 1.341846965379751e+00 6.27262e-03 8.23213e-09 2 -1.414744831117901e+00 -1.418031197788640e+00 3.28637e-03 2.23628e-09 3 -8.349632007897584e-01 -8.467872855112083e-01 1.18241e-02 2.54175e-09 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -3.113282289614912e-01 -3.091821639545097e-01 2.14607e-03 1.57726e-09 2 4.908670460469984e-01 4.818168822759969e-01 9.05016e-03 1.19949e-09 3 -3.536444179521435e-01 -3.470479048818014e-01 6.59651e-03 5.54684e-09 ----------------------------------------------------------------------------------------------------- 24 Ag 1 1.290922353407278e+00 1.311742720886981e+00 2.08204e-02 8.32168e-10 2 -1.217156464739682e+00 -1.142820903476110e+00 7.43356e-02 3.12340e-10 3 3.252744727153666e+00 3.240455803045125e+00 1.22889e-02 4.91447e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.504222750881542e+00 -1.387389975960510e+00 1.16833e-01 8.09947e-10 2 1.317747738384089e+00 1.270024534044274e+00 4.77232e-02 2.17631e-09 3 8.319646595862629e-01 7.884919735949358e-01 4.34727e-02 8.23002e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 4.968793744641612e-01 5.298230034072727e-01 3.29436e-02 6.14248e-10 2 -5.649197204795505e-01 -6.214080851254059e-01 5.64884e-02 4.75226e-09 3 -7.174900083288228e-01 -7.418363044428133e-01 2.43463e-02 5.38149e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -1.460397926979288e+00 -1.388040022468020e+00 7.23579e-02 3.38211e-10 2 9.579027507797195e-01 8.873548065908095e-01 7.05479e-02 5.41031e-10 3 1.443945620726873e+00 1.332791196079068e+00 1.11154e-01 7.42408e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 2.153226491264039e-01 2.277952763855591e-01 1.24726e-02 3.38627e-09 2 -8.154011580063859e-01 -8.284470304976016e-01 1.30459e-02 6.86759e-10 3 -2.810472702778319e-01 -2.905423892259820e-01 9.49512e-03 2.52910e-09 ----------------------------------------------------------------------------------------------------- 29 Ag 1 2.611369841762654e+00 2.649017538872921e+00 3.76477e-02 1.34553e-09 2 2.561772405107702e+00 2.709617135621615e+00 1.47845e-01 7.03159e-09 3 -2.264783451396152e+00 -2.131213601505019e+00 1.33570e-01 3.72143e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.971733934108622e-01 -7.576899598645613e-01 6.05166e-02 4.99535e-09 2 -7.802299740351656e-01 -8.677050725767238e-01 8.74751e-02 4.20712e-10 3 -1.984845093886896e-01 -2.205336706099641e-01 2.20492e-02 3.54164e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.223309708820832e+00 1.108406282058711e+00 1.14903e-01 5.72593e-09 2 1.985810908858408e+00 1.929287921224270e+00 5.65230e-02 3.67407e-10 3 1.191579359921219e+00 1.119683759235713e+00 7.18956e-02 1.08239e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -2.687305062686479e-01 -2.875767142008702e-01 1.88462e-02 1.15484e-09 2 1.252892370928563e+00 1.174245538254846e+00 7.86468e-02 4.49757e-09 3 8.946560083352315e-01 8.231182534143301e-01 7.15378e-02 3.47183e-09 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 16, direction = 2: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure. Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation.