!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000 Supported species : Cu Ta 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 = Cu | a0 = 3.61493873596 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 4.717425700678542e-01 4.717425700794230e-01 1.15688e-11 1.34236e-10 2 1.487494599434962e-01 1.487494595227119e-01 4.20784e-10 1.06905e-09 3 -1.136683416332952e-01 -1.136683416734132e-01 4.01179e-11 4.40257e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.416765901070448e-01 -4.416765900042656e-01 1.02779e-10 4.54423e-09 2 9.250872317492760e-01 9.250872319110094e-01 1.61733e-10 2.36413e-09 3 8.429766338734260e-01 8.429766337561739e-01 1.17252e-10 5.33935e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.175233222216386e-01 2.175233223098862e-01 8.82475e-11 3.54337e-10 2 8.582657062717960e-01 8.582657064437516e-01 1.71956e-10 1.98634e-09 3 1.034896669982355e+00 1.034896670127781e+00 1.45426e-10 1.08563e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 8.806494225542579e-01 8.806494226866055e-01 1.32348e-10 1.34558e-09 2 3.217335070220141e-01 3.217335068353161e-01 1.86698e-10 1.58732e-09 3 8.548157878612580e-01 8.548157879881167e-01 1.26859e-10 3.91821e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.030797373113592e-01 3.030797358540541e-01 1.45731e-09 2.03148e-09 2 3.226353697383626e-01 3.226353692854694e-01 4.52893e-10 2.68893e-09 3 1.385704041259685e-01 1.385704052603848e-01 1.13442e-09 4.36156e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.055221862607383e+00 -1.055221862623642e+00 1.62581e-11 5.03691e-10 2 4.786640630455283e-01 4.786640619522335e-01 1.09329e-09 5.66642e-10 3 9.567155884935742e-01 9.567155887036106e-01 2.10036e-10 7.64146e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.536838883152890e+00 1.536838882792195e+00 3.60695e-10 1.07030e-09 2 -2.610460122152136e+00 -2.610460122040772e+00 1.11364e-10 3.88616e-08 * 3 -3.144229657904588e+00 -3.144229657886999e+00 1.75890e-11 3.88043e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.613100282750458e+00 -2.613100282691417e+00 5.90412e-11 1.77014e-10 2 -7.390827038181927e-01 -7.390827039010130e-01 8.28203e-11 1.57628e-09 3 -5.197594540435980e-01 -5.197594544403318e-01 3.96734e-10 8.43507e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 9.511172780980166e-02 9.511172765512289e-02 1.54679e-10 3.89761e-09 2 -2.324327926978800e+00 -2.324327926648683e+00 3.30116e-10 2.49227e-09 3 -1.946106148512592e+00 -1.946106148585812e+00 7.32201e-11 4.57137e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.200986027966010e+00 -1.200986027564499e+00 4.01511e-10 3.57794e-09 2 1.332848703214645e+00 1.332848703422777e+00 2.08132e-10 1.74736e-09 3 -1.791346727724671e+00 -1.791346728159307e+00 4.34636e-10 6.62741e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -4.602523461434464e-01 -4.602523462078822e-01 6.44358e-11 1.30516e-09 2 -2.457843757570976e+00 -2.457843757041585e+00 5.29391e-10 2.38083e-09 3 1.451911005538311e+00 1.451911004953764e+00 5.84547e-10 5.88314e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.248808056162609e-01 2.248808056784777e-01 6.22168e-11 1.12141e-09 2 2.322494376599562e+00 2.322494376819650e+00 2.20087e-10 5.59567e-09 3 1.591194483828639e+00 1.591194483963210e+00 1.34572e-10 8.45296e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.093052527459341e+00 -1.093052527954770e+00 4.95429e-10 5.95956e-09 2 -2.583429586075923e+00 -2.583429585855420e+00 2.20503e-10 2.91521e-09 3 -3.888559828026639e+00 -3.888559828382118e+00 3.55479e-10 4.44393e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.959458018058893e-01 1.959458018750668e-01 6.91775e-11 4.61135e-09 2 8.139747612491656e-01 8.139747611656005e-01 8.35650e-11 8.66940e-10 3 -1.911523954623528e-01 -1.911523954205085e-01 4.18443e-11 4.27991e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.596422788354376e+00 3.596422788336981e+00 1.73945e-11 2.09072e-09 2 -7.235235811334879e-01 -7.235235811781442e-01 4.46563e-11 4.12052e-09 3 2.100289968711659e+00 2.100289968730614e+00 1.89546e-11 5.67692e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.087508015097473e+00 1.087508014938573e+00 1.58900e-10 8.31935e-10 2 2.866980559595031e+00 2.866980559865850e+00 2.70819e-10 1.44370e-08 3 1.747776790774902e+00 1.747776790476911e+00 2.97991e-10 2.51894e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 6.011434607505577e-01 6.011434603925301e-01 3.58028e-10 3.94004e-08 * 2 4.596834966349098e-01 4.596834963172918e-01 3.17618e-10 3.31471e-09 3 -4.325634535641869e-01 -4.325634536265885e-01 6.24017e-11 3.70569e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 6.627194038308309e-01 6.627194036454702e-01 1.85361e-10 4.33751e-09 2 5.648424271550267e-01 5.648424263851660e-01 7.69861e-10 6.92387e-09 3 -1.028503090319109e+00 -1.028503090853299e+00 5.34190e-10 3.19584e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 3.415951641334956e-01 3.415951638578926e-01 2.75603e-10 8.97358e-09 2 4.727948336772378e-01 4.727948332003075e-01 4.76930e-10 6.83639e-09 3 -6.076871707632943e-01 -6.076871711309417e-01 3.67647e-10 9.35131e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 5.647124570393449e-01 5.647124569260291e-01 1.13316e-10 5.55308e-09 2 5.441380013922186e-01 5.441380011734367e-01 2.18782e-10 3.89954e-10 3 -4.693954268214282e-01 -4.693954267107505e-01 1.10678e-10 1.31621e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.159261818152496e+00 -2.159261817876569e+00 2.75927e-10 4.56926e-10 2 2.190185510352563e-01 2.190185518668646e-01 8.31608e-10 9.54651e-09 3 1.812773239284384e+00 1.812773239286718e+00 2.33391e-12 7.55098e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 7.693003071417727e-01 7.693003067944175e-01 3.47355e-10 3.91354e-09 2 2.394915250717553e+00 2.394915250419352e+00 2.98201e-10 4.43561e-09 3 2.118237540846897e+00 2.118237543449794e+00 2.60290e-09 8.92221e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -8.343893599485186e-01 -8.343893602657232e-01 3.17205e-10 1.15904e-08 2 7.423136611930738e-01 7.423136588703291e-01 2.32274e-09 1.72513e-08 * 3 -6.173292102637582e-01 -6.173292103591248e-01 9.53666e-11 7.57688e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.577159475681486e-01 1.577159494904558e-01 1.92231e-09 1.17346e-08 2 1.197893744880218e-01 1.197893782127561e-01 3.72473e-09 8.19024e-09 3 -1.020484440778309e+00 -1.020484440856644e+00 7.83353e-11 6.35160e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -7.764277478972484e-01 -7.764277485193081e-01 6.22060e-10 1.45049e-09 2 -1.357255706949847e+00 -1.357255707230146e+00 2.80299e-10 5.82028e-10 3 6.206105040199532e-01 6.206105038446930e-01 1.75260e-10 6.06993e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -3.583027813557535e-01 -3.583027814654841e-01 1.09731e-10 3.95227e-09 2 1.985531211081881e+00 1.985531210386853e+00 6.95028e-10 3.18605e-09 3 -1.681602286857434e+00 -1.681602286911206e+00 5.37719e-11 1.17616e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.410802873493333e+00 1.410802873496133e+00 2.80020e-12 1.29158e-09 2 -4.232902313570767e+00 -4.232902313545329e+00 2.54374e-11 3.52669e-09 3 1.440264435121902e+00 1.440264434996814e+00 1.25088e-10 1.70071e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.281757059479991e+00 -1.281757060014832e+00 5.34842e-10 1.71575e-09 2 1.197375642377445e+00 1.197375642332394e+00 4.50509e-11 1.86931e-10 3 -2.507276662475825e-01 -2.507276665021418e-01 2.54559e-10 8.00371e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -8.859664673656656e-01 -8.859664672731026e-01 9.25631e-11 7.06427e-09 2 -1.054708998726792e+00 -1.054708998170863e+00 5.55929e-10 2.26185e-09 3 1.247176323039107e+00 1.247176323389653e+00 3.50547e-10 1.53741e-08 * ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.891885419872452e-01 -6.891885435126232e-01 1.52538e-09 2.83306e-09 2 9.554839538166264e-01 9.554839538889411e-01 7.23147e-11 8.08464e-10 3 -1.349161429057074e+00 -1.349161428595528e+00 4.61545e-10 1.91156e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -3.350737197997180e-02 -3.350737231029925e-02 3.30327e-10 8.66913e-10 2 -2.059795242663050e+00 -2.059795242643504e+00 1.95461e-11 3.69600e-09 3 1.200882217554082e+00 1.200882217634201e+00 8.01186e-11 1.85281e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 7.653980972512888e-01 7.653980993839032e-01 2.13261e-09 1.48742e-09 2 9.600979764184255e-02 9.600979766156829e-02 1.97257e-11 2.01243e-09 3 -1.068148650765034e-01 -1.068148677907289e-01 2.71423e-09 8.46221e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 3.10940e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ta | a0 = 4.14025030136 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 4.356711573200988e-01 4.356711574636595e-01 1.43561e-10 1.01129e-08 2 1.457892463264673e+00 1.457892463314008e+00 4.93348e-11 1.04238e-08 3 1.154110362306664e+00 1.154110362665497e+00 3.58833e-10 1.60033e-09 ----------------------------------------------------------------------------------------------------- 2 Ta 1 1.072931188318893e-01 1.072931186879049e-01 1.43984e-10 1.58300e-08 2 -2.188981359012246e-01 -2.188981359137610e-01 1.25363e-11 2.37336e-10 3 8.854235794833645e-01 8.854235795279850e-01 4.46205e-11 6.85763e-10 ----------------------------------------------------------------------------------------------------- 3 Ta 1 1.042550860306201e+00 1.042550860267761e+00 3.84399e-11 3.70036e-10 2 9.184380929278595e-01 9.184380924135279e-01 5.14332e-10 9.71404e-09 3 7.426105604074194e-01 7.426105602214224e-01 1.85997e-10 8.08711e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 1.094886431068945e+00 1.094886430929318e+00 1.39627e-10 9.22567e-10 2 1.226937775986029e+00 1.226937776209549e+00 2.23521e-10 2.02133e-09 3 -1.815758374522396e+00 -1.815758374049025e+00 4.73371e-10 6.88110e-09 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -5.309197150767414e-01 -5.309197156926255e-01 6.15884e-10 1.32735e-09 2 2.193374407085897e+00 2.193374406814788e+00 2.71109e-10 2.30722e-09 3 2.052861446139734e+00 2.052861447102330e+00 9.62596e-10 1.84384e-09 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -1.573669870766673e+00 -1.573669870831663e+00 6.49907e-11 2.09372e-09 2 -5.303210017299036e-01 -5.303210027735331e-01 1.04363e-09 4.93800e-09 3 1.659690001222193e+00 1.659690000992246e+00 2.29947e-10 6.56876e-09 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -1.063799426333885e+00 -1.063799425728628e+00 6.05258e-10 3.59130e-08 * 2 1.893033348155210e+00 1.893033347573378e+00 5.81832e-10 3.04926e-09 3 -1.936569162254489e-01 -1.936569181475947e-01 1.92215e-09 1.19413e-08 ----------------------------------------------------------------------------------------------------- 8 Ta 1 7.848921823831839e-01 7.848921822378903e-01 1.45294e-10 5.00454e-09 2 -2.623023464365979e+00 -2.623023464024525e+00 3.41454e-10 6.70228e-09 3 2.826769588916211e-01 2.826769588481757e-01 4.34454e-11 2.81250e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.227559416742780e+00 1.227559416420710e+00 3.22069e-10 8.38941e-09 2 -4.923976218096280e-01 -4.923976218064925e-01 3.13544e-12 2.24125e-08 * 3 1.521228207228163e+00 1.521228207234457e+00 6.29452e-12 4.84756e-10 ----------------------------------------------------------------------------------------------------- 10 Ta 1 8.704384324430722e-02 8.704384392172893e-02 6.77422e-10 7.50483e-09 2 -7.911833544521918e-01 -7.911833557701963e-01 1.31800e-09 2.51521e-09 3 1.550036889199926e+00 1.550036889247716e+00 4.77893e-11 1.24275e-09 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -4.969640318332457e-01 -4.969640320191692e-01 1.85923e-10 1.39954e-09 2 1.124195543563489e+00 1.124195543454399e+00 1.09090e-10 6.76799e-09 3 -9.851062950865573e-01 -9.851062948110245e-01 2.75533e-10 2.31998e-09 ----------------------------------------------------------------------------------------------------- 12 Ta 1 1.343193415417036e+00 1.343193415411915e+00 5.12124e-12 8.50802e-09 2 -7.677804115232354e-01 -7.677804115948819e-01 7.16465e-11 1.17913e-08 3 -2.879518380346497e-01 -2.879518377691836e-01 2.65466e-10 5.73184e-09 ----------------------------------------------------------------------------------------------------- 13 Ta 1 5.713193191017232e-01 5.713193194014320e-01 2.99709e-10 1.88301e-09 2 5.867324927025604e-01 5.867324926354772e-01 6.70832e-11 3.85300e-10 3 3.172990276267076e-01 3.172990274801624e-01 1.46545e-10 1.06584e-09 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -2.185010935639357e+00 -2.185010935257016e+00 3.82340e-10 1.61696e-09 2 -1.847922663448927e+00 -1.847922663362751e+00 8.61762e-11 2.92644e-09 3 2.026439378525606e+00 2.026439378955046e+00 4.29440e-10 2.22521e-09 ----------------------------------------------------------------------------------------------------- 15 Ta 1 -2.203366198831662e-01 -2.203366199275575e-01 4.43914e-11 3.30131e-09 2 1.755756939185039e+00 1.755756938702741e+00 4.82298e-10 9.16605e-09 3 -9.024233452333710e-01 -9.024233452836318e-01 5.02608e-11 2.99219e-09 ----------------------------------------------------------------------------------------------------- 16 Ta 1 -2.543017279624071e-02 -2.543017299571764e-02 1.99477e-10 1.41172e-09 2 -1.352416516802980e+00 -1.352416516552505e+00 2.50475e-10 2.46151e-09 3 -3.891607187662439e-01 -3.891607185550991e-01 2.11145e-10 1.48317e-08 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.536231270115047e+00 1.536231270349286e+00 2.34240e-10 5.98315e-10 2 9.988485386824706e-01 9.988485384648786e-01 2.17592e-10 1.29202e-09 3 1.122634087526474e+00 1.122634087615137e+00 8.86633e-11 2.28414e-09 ----------------------------------------------------------------------------------------------------- 18 Ta 1 -3.431074604237298e+00 -3.431074604977273e+00 7.39976e-10 5.72731e-09 2 -1.801211162214423e+00 -1.801211162599879e+00 3.85456e-10 3.95918e-09 3 -2.738402761564379e+00 -2.738402761390118e+00 1.74261e-10 3.67824e-09 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -2.544896768184738e+00 -2.544896768354600e+00 1.69862e-10 1.43436e-09 2 -1.814022739603482e+00 -1.814022739597025e+00 6.45728e-12 3.57543e-11 3 -3.616426058484046e-01 -3.616426057328530e-01 1.15552e-10 2.25512e-09 ----------------------------------------------------------------------------------------------------- 20 Ta 1 1.888023826415546e+00 1.888023827032733e+00 6.17187e-10 1.73775e-09 2 1.884072874870478e-01 1.884072873589831e-01 1.28065e-10 5.69454e-10 3 -2.007799145393740e+00 -2.007799145234399e+00 1.59342e-10 1.93373e-09 ----------------------------------------------------------------------------------------------------- 21 Ta 1 1.988464446463629e-02 1.988464487511919e-02 4.10483e-10 4.99412e-09 2 1.145550843790277e+00 1.145550843239328e+00 5.50949e-10 1.85046e-09 3 -5.257876774188226e-01 -5.257876781743062e-01 7.55484e-10 4.96523e-09 ----------------------------------------------------------------------------------------------------- 22 Ta 1 -8.003680903001861e-01 -8.003680896819113e-01 6.18275e-10 2.85493e-09 2 -1.910101736675745e+00 -1.910101736687827e+00 1.20826e-11 1.22116e-08 3 -5.350063815053623e-01 -5.350063757885450e-01 5.71682e-09 1.65814e-08 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.157842000359692e+00 -1.157842000659016e+00 2.99325e-10 4.08610e-09 2 1.683322839155077e+00 1.683322840562262e+00 1.40719e-09 6.80962e-09 3 -1.686736432573722e+00 -1.686736432311263e+00 2.62459e-10 6.59344e-08 * ----------------------------------------------------------------------------------------------------- 24 Ta 1 4.487811274718614e+00 4.487811274490338e+00 2.28276e-10 4.81811e-09 2 1.749213999874252e+00 1.749214000615338e+00 7.41087e-10 3.64623e-09 3 2.016236005312126e+00 2.016236005641547e+00 3.29421e-10 6.49632e-09 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -5.900888690249243e-03 -5.900888741107693e-03 5.08584e-11 5.50058e-08 * 2 3.027463416829019e-01 3.027463411392393e-01 5.43663e-10 4.53246e-09 3 4.209717794980070e-01 4.209717797113388e-01 2.13332e-10 3.20736e-09 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -1.143077559682446e-01 -1.143077558734949e-01 9.47497e-11 1.77765e-09 2 -1.361308984402745e+00 -1.361308984289049e+00 1.13696e-10 7.84666e-09 3 3.342304955282661e-01 3.342304951891160e-01 3.39150e-10 2.19420e-09 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -9.235775485160220e-01 -9.235775484921133e-01 2.39088e-11 2.95776e-09 2 -6.803148639320338e-01 -6.803148638551754e-01 7.68584e-11 1.16395e-09 3 4.569680023897704e-01 4.569680020115468e-01 3.78224e-10 7.96304e-09 ----------------------------------------------------------------------------------------------------- 28 Ta 1 2.102896256774151e+00 2.102896256770570e+00 3.58025e-12 2.00579e-09 2 -9.768514187333309e-01 -9.768514186650068e-01 6.83241e-11 4.01753e-10 3 -1.529635133736947e+00 -1.529635133543747e+00 1.93200e-10 2.00466e-09 ----------------------------------------------------------------------------------------------------- 29 Ta 1 1.874461995992529e+00 1.874461995434942e+00 5.57587e-10 3.16044e-09 2 2.463117125609020e+00 2.463117125114611e+00 4.94409e-10 2.15048e-09 3 -4.836511975033159e-01 -4.836511977793381e-01 2.76022e-10 2.07316e-09 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -2.037955078989391e+00 -2.037955078971874e+00 1.75171e-11 2.03995e-09 2 -2.440389618000880e+00 -2.440389618302208e+00 3.01329e-10 1.74415e-09 3 4.140652692375256e-01 4.140652692607948e-01 2.32692e-11 7.52839e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -1.328982470787835e+00 -1.328982470574057e+00 2.13778e-10 1.14135e-08 2 6.805574510163614e-01 6.805574510743191e-01 5.79576e-11 1.11035e-08 3 -6.433233663563256e-01 -6.433233658362867e-01 5.20039e-10 3.25305e-09 ----------------------------------------------------------------------------------------------------- 32 Ta 1 -1.626830345337226e-01 -1.626830347316648e-01 1.97942e-10 1.57707e-09 2 -7.599817965714581e-01 -7.599817979872271e-01 1.41577e-09 9.87703e-09 3 -1.871439860753881e+00 -1.871439861359499e+00 6.05617e-10 3.61971e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 21, direction = 1: |F_model - F_numer| error = ----------------------- = 2.06432e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Cu Ta | a0 = 3.70268238097 | (Configuration in file "config-CuTa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 1.684481675155667e+00 1.684481675137100e+00 1.85676e-11 1.51605e-07 * 2 -1.084618098937092e+00 -1.084618098784760e+00 1.52331e-10 7.90298e-10 3 -2.100324109986360e+00 -2.100324109947749e+00 3.86109e-11 1.39574e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 9.372348687787306e-01 9.372348686078122e-01 1.70918e-10 8.55966e-10 2 -4.264989124418387e+00 -4.264989125415386e+00 9.96999e-10 1.27141e-08 3 -2.703866356394381e+00 -2.703866356216520e+00 1.77861e-10 3.45243e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -3.535393262048825e+00 -3.535393261927810e+00 1.21015e-10 9.20323e-10 2 -8.786417024437880e-01 -8.786417024868577e-01 4.30697e-11 3.59903e-09 3 -3.411487922480216e+00 -3.411487922090861e+00 3.89355e-10 8.80378e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 -2.957771225246889e+00 -2.957771225454148e+00 2.07259e-10 1.63025e-10 2 4.540065018217908e+00 4.540065018215273e+00 2.63523e-12 8.23040e-10 3 -2.986424290527956e+00 -2.986424290323921e+00 2.04035e-10 7.55548e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -2.686819390425515e-02 -2.686819402029179e-02 1.16037e-10 1.18587e-09 2 1.686292325458733e+00 1.686292325233813e+00 2.24920e-10 1.03542e-09 3 1.218262056701483e+00 1.218262056500902e+00 2.00580e-10 5.93909e-09 ----------------------------------------------------------------------------------------------------- 6 Ta 1 7.917827744413165e-02 7.917827906372422e-02 1.61959e-09 1.08213e-08 2 -4.351201838683716e+00 -4.351201838651523e+00 3.21929e-11 1.76843e-09 3 -3.063776898448039e+00 -3.063776898018568e+00 4.29471e-10 6.31778e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -2.853852774969331e-01 -2.853852773191693e-01 1.77764e-10 1.18114e-09 2 -4.435114988525207e-02 -4.435115015195320e-02 2.66701e-10 6.65737e-09 3 -4.573188597837199e-01 -4.573188607012736e-01 9.17554e-10 4.32231e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.608573607098399e-01 -2.608573603540735e-01 3.55766e-10 1.40332e-08 2 -5.002483342028962e-01 -5.002483338317477e-01 3.71148e-10 3.85352e-09 3 -5.397945311093406e-01 -5.397945304654709e-01 6.43870e-10 1.81242e-08 ----------------------------------------------------------------------------------------------------- 9 Ta 1 -6.330189183496002e+00 -6.330189185651185e+00 2.15518e-09 3.46886e-09 2 -2.995304100052056e+00 -2.995304110423106e+00 1.03710e-08 2.68485e-08 * 3 -6.046999639009766e+00 -6.046999639275447e+00 2.65682e-10 7.19490e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 2.511396588112502e+00 2.511396591728599e+00 3.61610e-09 4.77334e-09 2 2.465448757561638e+00 2.465448757086448e+00 4.75191e-10 1.16473e-08 3 -2.165015923369053e+00 -2.165015923098360e+00 2.70693e-10 4.75295e-09 ----------------------------------------------------------------------------------------------------- 11 Ta 1 2.659204992720666e+00 2.659204992778248e+00 5.75811e-11 1.39073e-09 2 2.292227399495412e+00 2.292227398828079e+00 6.67334e-10 1.75940e-09 3 5.959095510941167e+00 5.959095511562331e+00 6.21164e-10 1.00382e-09 ----------------------------------------------------------------------------------------------------- 12 Ta 1 -1.351561167861554e+00 -1.351561167675251e+00 1.86303e-10 6.62437e-10 2 1.175878088449876e+00 1.175878088451076e+00 1.20060e-12 4.13130e-09 3 4.013150750620762e+00 4.013150750722087e+00 1.01325e-10 5.49655e-09 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -4.339839085751002e+00 -4.339839091644190e+00 5.89319e-09 7.55821e-09 2 -4.161639615210433e-01 -4.161639615558348e-01 3.47915e-11 2.08237e-09 3 -6.047741671838494e+00 -6.047741671908317e+00 6.98233e-11 1.87622e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.798712538466684e+00 1.798712538527880e+00 6.11964e-11 2.61634e-09 2 2.194513202042417e+00 2.194513201802316e+00 2.40100e-10 4.18227e-09 3 -5.811600608768853e-01 -5.811600605988325e-01 2.78053e-10 9.72300e-10 ----------------------------------------------------------------------------------------------------- 15 Ta 1 5.816372822761259e+00 5.816372822726782e+00 3.44773e-11 3.36890e-10 2 1.718406343054395e+00 1.718406342885295e+00 1.69100e-10 1.86455e-07 * 3 6.957923061010922e+00 6.957923061052270e+00 4.13483e-11 3.02736e-09 ----------------------------------------------------------------------------------------------------- 16 Ta 1 1.456537262329099e+00 1.456537262192946e+00 1.36153e-10 1.27407e-09 2 6.262545020090448e+00 6.262545020676200e+00 5.85752e-10 3.25363e-09 3 -3.349981040987088e+00 -3.349981040815945e+00 1.71143e-10 1.98253e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -3.413231137218601e-01 -3.413231137222856e-01 4.25493e-13 2.80143e-09 2 -4.452019372529844e+00 -4.452019372548881e+00 1.90363e-11 5.50993e-10 3 2.125079971627468e+00 2.125079971804599e+00 1.77132e-10 2.04894e-09 ----------------------------------------------------------------------------------------------------- 18 Ta 1 4.948208274254763e+00 4.948208273085306e+00 1.16946e-09 3.22250e-08 * 2 -2.124400470182657e+00 -2.124400470447168e+00 2.64511e-10 6.73051e-10 3 4.636234014169695e+00 4.636234016508188e+00 2.33849e-09 5.93045e-09 ----------------------------------------------------------------------------------------------------- 19 Ta 1 1.980189194645342e+00 1.980189194817646e+00 1.72303e-10 2.63178e-09 2 2.027562167924207e+00 2.027562167637983e+00 2.86224e-10 2.98055e-09 3 -1.090074877426361e+00 -1.090074877611549e+00 1.85188e-10 3.60177e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 5.409353945366186e-02 5.409353947214871e-02 1.84868e-11 5.90569e-10 2 8.769491526456151e-01 8.769491531684037e-01 5.22789e-10 1.43335e-07 * 3 1.088148078439454e+00 1.088148078563469e+00 1.24015e-10 1.78667e-09 ----------------------------------------------------------------------------------------------------- 21 Ta 1 2.743244835130485e+00 2.743244834405998e+00 7.24486e-10 9.90964e-09 2 -2.539601899714576e+00 -2.539601899867410e+00 1.52833e-10 7.02327e-09 3 4.385957864861567e+00 4.385957864890910e+00 2.93436e-11 4.34443e-09 ----------------------------------------------------------------------------------------------------- 22 Ta 1 6.375027072495993e+00 6.375027074101214e+00 1.60522e-09 2.51526e-09 2 3.629811120296339e-01 3.629811123127324e-01 2.83099e-10 6.73930e-09 3 -5.494864625837736e+00 -5.494864628276614e+00 2.43888e-09 2.02891e-08 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -1.068425199393558e+00 -1.068425199303373e+00 9.01845e-11 2.90277e-08 * 2 5.174859313267578e-01 5.174859312433825e-01 8.33753e-11 4.98518e-10 3 -7.444247570890449e-01 -7.444247563865979e-01 7.02447e-10 7.85219e-10 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -5.964311964760214e+00 -5.964311964835670e+00 7.54561e-11 2.24909e-08 2 -7.739162716012036e-01 -7.739162715199001e-01 8.13035e-11 1.98764e-09 3 6.061883547206247e+00 6.061883548619407e+00 1.41316e-09 1.55347e-08 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.587565107881229e+00 -2.587565107857547e+00 2.36819e-11 1.11157e-08 2 3.588041352041075e+00 3.588041351159219e+00 8.81855e-10 2.31439e-09 3 6.776957578726854e-01 6.776957563245294e-01 1.54816e-09 5.29486e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -3.321670938224609e+00 -3.321670938523459e+00 2.98850e-10 8.45340e-10 2 8.115580056155827e-02 8.115580087606358e-02 3.14505e-10 7.90650e-09 3 1.919038103441322e+00 1.919038103606374e+00 1.65052e-10 4.03883e-09 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -1.890460049346853e+00 -1.890460048754319e+00 5.92534e-10 1.87280e-08 2 -3.598467807718271e-01 -3.598467807889402e-01 1.71131e-11 4.53079e-10 3 -2.165409445740352e-01 -2.165409415564620e-01 3.01757e-09 7.44712e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 1.194395233625798e+00 1.194395233178188e+00 4.47610e-10 1.67431e-08 2 -9.882442183395839e-01 -9.882442202200976e-01 1.88051e-09 6.61567e-08 * 3 -1.087268232328976e+00 -1.087268232351377e+00 2.24012e-11 2.37961e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -3.157495533265778e-01 -3.157495533500035e-01 2.34257e-11 4.73588e-09 2 -3.713210572155635e+00 -3.713210571248052e+00 9.07583e-10 7.98758e-09 3 3.654076178162167e+00 3.654076178008208e+00 1.53959e-10 2.38848e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -3.164363628891071e-01 -3.164363628007012e-01 8.84059e-11 2.62298e-09 2 -5.069073861975354e-01 -5.069073861404600e-01 5.70753e-11 2.29325e-09 3 -6.347394521629620e-01 -6.347394525162936e-01 3.53332e-10 4.75022e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -4.648865030966421e-01 -4.648865054539173e-01 2.35728e-09 1.52551e-09 2 -2.867927307272649e-01 -2.867927316913632e-01 9.64098e-10 3.39118e-09 3 -2.199264295950402e-01 -2.199264291473995e-01 4.47641e-10 3.98236e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.120416373781166e+00 1.120416373238928e+00 5.42238e-10 2.21636e-09 2 4.909063414646861e-01 4.909063415420914e-01 7.74053e-11 1.91873e-10 3 2.451857287705116e-01 2.451857281839766e-01 5.86535e-10 3.48798e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 2.04550e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.10940e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 3.10940e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.