!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005 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 2.765237152638481e-01 6.41439e-11 3.67579e-10 2 -1.083734848314489e-03 -1.083734829672306e-03 1.86422e-11 3.18806e-11 3 -3.128574629634495e-01 -3.128574630218621e-01 5.84126e-11 5.81646e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.249402746738283e-01 -4.249402746894720e-01 1.56437e-11 1.25638e-09 2 4.102727719222865e-01 4.102727718672504e-01 5.50361e-11 4.47321e-10 3 7.018683542195526e-01 7.018683540785071e-01 1.41046e-10 2.25301e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 2.538760695561225e+00 2.538760695642079e+00 8.08549e-11 4.54177e-10 2 2.072835895646268e-01 2.072835895850502e-01 2.04234e-11 7.40975e-10 3 -1.947570793929588e+00 -1.947570793852076e+00 7.75116e-11 9.88622e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 5.378363943780643e-01 5.378363944122687e-01 3.42044e-11 7.57697e-10 2 5.601956325523461e-01 5.601956325727301e-01 2.03840e-11 6.21405e-09 * 3 5.494606681307768e-01 5.494606680991004e-01 3.16763e-11 1.79340e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.748886113608436e-01 1.748886114242620e-01 6.34184e-11 1.38104e-09 2 2.493176977997447e-01 2.493176978078283e-01 8.08362e-12 2.59929e-09 * 3 5.877042686876761e-01 5.877042686835534e-01 4.12270e-12 9.00161e-11 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.985005294734803e-01 -6.985005294619657e-01 1.15146e-11 6.67538e-10 2 4.670983436572775e-01 4.670983439812805e-01 3.24003e-10 1.60935e-09 3 4.614323712569376e-01 4.614323711457164e-01 1.11221e-10 6.59565e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.131105030145694e-01 5.131105030294558e-01 1.48864e-11 8.22002e-11 2 -2.246788225161157e+00 -2.246788225246089e+00 8.49321e-11 2.57318e-10 3 -2.487495519619237e+00 -2.487495519563613e+00 5.56235e-11 9.14580e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.694132300669724e+00 -1.694132300743000e+00 7.32763e-11 4.30101e-09 * 2 -1.334980945972871e+00 -1.334980946232584e+00 2.59713e-10 1.98237e-09 3 -6.867135198786012e-01 -6.867135199026769e-01 2.40757e-11 3.06253e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.182236572407320e+00 -1.182236572357775e+00 4.95457e-11 7.78233e-11 2 -2.261669291980268e+00 -2.261669291869370e+00 1.10898e-10 1.22301e-10 3 -2.334138713719092e+00 -2.334138713724267e+00 5.17497e-12 2.33431e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.253811460216028e-01 -6.253811459963863e-01 2.52165e-11 1.77865e-10 2 1.850006619929801e+00 1.850006619933550e+00 3.74833e-12 1.51837e-10 3 -1.676240734746661e+00 -1.676240734768512e+00 2.18516e-11 2.03526e-09 ----------------------------------------------------------------------------------------------------- 11 Ag 1 1.621001849001541e-01 1.621001848047245e-01 9.54296e-11 4.31620e-09 * 2 -1.916102014233528e+00 -1.916102014280162e+00 4.66334e-11 3.50209e-10 3 2.215998540017520e+00 2.215998539993074e+00 2.44453e-11 8.42766e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 3.541947291407171e-02 3.541947293829355e-02 2.42218e-11 4.00697e-10 2 1.655254063679011e+00 1.655254063586840e+00 9.21707e-11 3.55571e-10 3 1.403964867892637e+00 1.403964867938542e+00 4.59046e-11 2.87270e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -9.524049987225368e-01 -9.524049986849302e-01 3.76066e-11 2.48052e-09 * 2 -2.272520779222720e+00 -2.272520779219170e+00 3.54961e-12 2.85327e-10 3 -3.083186751108316e+00 -3.083186751137190e+00 2.88738e-11 7.70056e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.434970247244868e-01 2.434970247127427e-01 1.17441e-11 4.71825e-10 2 8.125603186568154e-01 8.125603187334507e-01 7.66353e-11 1.45360e-10 3 -2.069227889719313e-01 -2.069227890659059e-01 9.39746e-11 5.33495e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.919467418285916e+00 2.919467418379758e+00 9.38418e-11 5.61543e-10 2 -2.634522149580060e-01 -2.634522147667235e-01 1.91282e-10 2.99802e-10 3 1.773051381285911e+00 1.773051381362777e+00 7.68663e-11 2.18864e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.200663689479472e+00 1.200663689528064e+00 4.85918e-11 1.63557e-09 2 2.244981772513924e+00 2.244981772526795e+00 1.28715e-11 2.96199e-10 3 1.549670399991721e+00 1.549670399847435e+00 1.44286e-10 2.01664e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.987726201692865e+00 -1.987726201755091e+00 6.22264e-11 4.66339e-10 2 4.956035513618502e-02 4.956035512160263e-02 1.45824e-11 5.05377e-10 3 2.146317985695266e+00 2.146317985728680e+00 3.34146e-11 8.83134e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 7.705052112242148e-01 7.705052112681060e-01 4.38912e-11 3.78830e-10 2 7.828012657573487e-01 7.828012657194526e-01 3.78960e-11 2.91398e-10 3 2.665157231085761e-01 2.665157229114696e-01 1.97106e-10 3.03042e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 1.352653854101770e-01 1.352653854243240e-01 1.41470e-11 4.72965e-11 2 6.862331823772702e-01 6.862331823743685e-01 2.90168e-12 2.16925e-10 3 -7.214820096949066e-01 -7.214820096748548e-01 2.00518e-11 3.85710e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 7.416272398360926e-01 7.416272397492437e-01 8.68489e-11 9.04469e-11 2 1.373941945530872e-01 1.373941945352639e-01 1.78233e-11 2.29572e-09 3 -7.463005875286181e-01 -7.463005875023482e-01 2.62699e-11 2.87260e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.195526868757998e+00 -1.195526868560263e+00 1.97734e-10 4.73540e-10 2 2.791103672967195e-01 2.791103672768368e-01 1.98827e-11 2.87191e-10 3 9.222738062566114e-01 9.222738062864340e-01 2.98226e-11 2.04129e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 3.051467078254197e-01 3.051467078383223e-01 1.29026e-11 2.43790e-10 2 2.207020317722448e+00 2.207020317714470e+00 7.97851e-12 1.73105e-10 3 2.377098055680855e+00 2.377098055670013e+00 1.08424e-11 2.07632e-09 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -6.082677455860426e-01 -6.082677453455962e-01 2.40446e-10 4.63230e-10 2 5.061747907763161e-01 5.061747908207238e-01 4.44077e-11 9.33349e-11 3 -5.442849140948008e-01 -5.442849141299360e-01 3.51351e-11 5.80671e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 9.230070129608772e-03 9.230070053660208e-03 7.59486e-11 2.62619e-10 2 1.186017075877155e-01 1.186017075734075e-01 1.43080e-11 2.07905e-10 3 -8.180586872885270e-01 -8.180586873018040e-01 1.32769e-11 1.94274e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -7.940279953227967e-01 -7.940279953399483e-01 1.71516e-11 3.14386e-10 2 -8.589799187800838e-01 -8.589799187978612e-01 1.77773e-11 2.00070e-10 3 -2.827700267872482e-01 -2.827700267888504e-01 1.60222e-12 4.71381e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.077355975075621e+00 -1.077355975112666e+00 3.70446e-11 7.33000e-11 2 1.733476520544993e+00 1.733476520611264e+00 6.62714e-11 4.58501e-10 3 -2.083233304177645e+00 -2.083233304106374e+00 7.12705e-11 7.25981e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.306648071969887e+00 1.306648072029317e+00 5.94300e-11 8.52166e-10 2 -3.771719823149584e+00 -3.771719823079803e+00 6.97806e-11 4.06287e-10 3 1.649794129316831e+00 1.649794129347358e+00 3.05271e-11 8.88714e-11 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.137906913608998e+00 -1.137906913707204e+00 9.82066e-11 1.34399e-09 2 1.145970108918260e+00 1.145970109007027e+00 8.87674e-11 2.09452e-10 3 -1.838858235789584e-01 -1.838858235779859e-01 9.72500e-13 4.27302e-11 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.742919163808574e-01 -2.742919162823556e-01 9.85018e-11 1.94656e-10 2 -8.517085174577186e-01 -8.517085173624637e-01 9.52549e-11 4.75479e-09 * 3 9.851520337229416e-01 9.851520338641154e-01 1.41174e-10 5.35070e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -5.668336067703182e-01 -5.668336067678332e-01 2.48501e-12 3.25689e-11 2 -3.616045707681743e-02 -3.616045709609463e-02 1.92772e-11 4.04450e-09 * 3 -5.183965595448560e-01 -5.183965594750123e-01 6.98437e-11 8.63509e-12 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.951498057555870e-01 1.951498057760799e-01 2.04930e-11 6.94246e-10 2 -1.135042983216932e+00 -1.135042983083773e+00 1.33159e-10 2.65826e-10 3 1.094664795073285e-01 1.094664795028630e-01 4.46558e-12 2.22739e-09 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.153692843066209e+00 1.153692843029368e+00 3.68408e-11 2.46476e-10 2 8.468952851118239e-01 8.468952851068855e-01 4.93838e-12 4.13216e-11 3 9.337691328612931e-01 9.337691328225016e-01 3.87915e-11 4.55456e-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 = ----------------------- = 1.72018e-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 = 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 2.525683865392965e-01 2.01827e-12 3.31095e-10 2 -7.717097986501946e-02 -7.717097992261455e-02 5.75951e-11 5.30624e-10 3 3.475131155114148e-02 3.475131155616522e-02 5.02374e-12 2.41601e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -6.880712026886093e-01 -6.880712027767497e-01 8.81404e-11 4.29463e-10 2 1.005958914499345e+00 1.005958914589543e+00 9.01976e-11 6.54358e-10 3 7.562479068187580e-01 7.562479067326709e-01 8.60870e-11 6.06915e-09 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 -6.066923024954046e-01 -6.066923024234817e-01 7.19229e-11 6.35401e-10 2 5.227764364707168e-01 5.227764364438439e-01 2.68729e-11 8.16234e-11 3 -7.189350054423288e-02 -7.189350060438528e-02 6.01524e-11 1.12409e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 7.130957379308988e-01 7.130957379917444e-01 6.08457e-11 3.36611e-09 * 2 2.574039571488227e-01 2.574039571254731e-01 2.33495e-11 4.05514e-10 3 5.873573870828879e-01 5.873573871830220e-01 1.00134e-10 1.34209e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.971380450928665e-01 3.971380450880316e-01 4.83491e-12 4.44533e-10 2 -1.223501553712860e-01 -1.223501554508113e-01 7.95252e-11 4.90946e-10 3 8.478966879908113e-01 8.478966881116333e-01 1.20822e-10 5.27861e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -3.172557765845383e-01 -3.172557767421947e-01 1.57656e-10 2.76911e-10 2 -3.593319296353927e-02 -3.593319287770414e-02 8.58351e-11 1.44304e-10 3 -2.209533028685109e+00 -2.209533028534749e+00 1.50360e-10 3.39796e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -6.265091527715787e-01 -6.265091528831629e-01 1.11584e-10 1.58205e-09 2 -7.231344910556934e-01 -7.231344911335930e-01 7.78996e-11 3.04243e-10 3 1.226426106329422e+00 1.226426106247997e+00 8.14255e-11 2.08598e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.447060925886256e+00 -1.447060925874051e+00 1.22051e-11 3.72242e-09 * 2 2.121686876434893e+00 2.121686876628170e+00 1.93277e-10 5.45293e-10 3 -4.104057689035322e+00 -4.104057689079862e+00 4.45395e-11 5.45047e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 9.129168131637599e-01 9.129168131453035e-01 1.84565e-11 8.84084e-11 2 -1.415477552979167e-01 -1.415477553530883e-01 5.51716e-11 3.79335e-10 3 9.685268397090435e-01 9.685268398203786e-01 1.11335e-10 6.75456e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 2.329062844469735e-01 2.329062844527044e-01 5.73083e-12 1.06723e-09 2 -8.072853152015588e-01 -8.072853151997905e-01 1.76825e-12 2.08983e-09 3 1.009868752803366e+00 1.009868752938171e+00 1.34805e-10 4.38458e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 3.010659152384653e-01 3.010659153033368e-01 6.48716e-11 3.39093e-10 2 1.017403874354081e+00 1.017403874203719e+00 1.50362e-10 5.44177e-10 3 -5.859275977402978e-01 -5.859275977277678e-01 1.25300e-11 4.14202e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 8.815050876237456e-01 8.815050875945822e-01 2.91633e-11 1.29307e-10 2 -1.231205825172433e+00 -1.231205825158562e+00 1.38711e-11 1.08182e-09 3 2.249731271834502e-01 2.249731271440494e-01 3.94009e-11 1.29220e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.057480388551463e+00 -1.057480388630444e+00 7.89808e-11 3.06853e-10 2 -4.416368476805255e-01 -4.416368476787362e-01 1.78935e-12 1.01323e-09 3 -1.131686850125416e+00 -1.131686850136951e+00 1.15350e-11 5.99740e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 4.752400240265366e-01 4.752400240064264e-01 2.01102e-11 3.46795e-10 2 -4.912190545265936e-01 -4.912190545964358e-01 6.98421e-11 9.15601e-10 3 -6.452762403173228e-01 -6.452762402646565e-01 5.26663e-11 3.00865e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.674982710181947e+00 1.674982710153621e+00 2.83262e-11 6.30241e-10 2 2.417701832402764e+00 2.417701832512867e+00 1.10103e-10 5.30447e-10 3 1.747334476234160e+00 1.747334476140103e+00 9.40570e-11 1.58630e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.376323910116141e+00 -1.376323910119434e+00 3.29292e-12 2.33581e-10 2 1.490456599055258e-02 1.490456605565999e-02 6.51074e-11 1.59398e-10 3 2.143838740075127e+00 2.143838740024744e+00 5.03824e-11 2.17631e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 1.010184676283010e+00 1.010184676298683e+00 1.56737e-11 5.35609e-10 2 8.476612119259365e-01 8.476612120025031e-01 7.65666e-11 7.89701e-10 3 -3.746575935503551e-01 -3.746575936202080e-01 6.98529e-11 2.31410e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -2.277094465177842e-01 -2.277094465292066e-01 1.14224e-11 1.28011e-09 2 -1.684068668333064e+00 -1.684068668387306e+00 5.42417e-11 2.54170e-10 3 -6.871411673518097e-01 -6.871411673043996e-01 4.74102e-11 1.87901e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -5.819448002220992e-01 -5.819448003107404e-01 8.86412e-11 1.04154e-09 2 3.400017290008831e-01 3.400017288626860e-01 1.38197e-10 5.06318e-10 3 -9.071088134035251e-01 -9.071088134335520e-01 3.00269e-11 8.64578e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.179120528583962e-01 6.179120528762558e-01 1.78596e-11 1.73872e-10 2 8.097399763006800e-02 8.097399758883043e-02 4.12376e-11 6.72831e-10 3 -4.351597219406713e-01 -4.351597220052761e-01 6.46048e-11 3.71880e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -6.052738507526767e-01 -6.052738507922552e-01 3.95785e-11 1.83299e-10 2 -4.957614916792705e+00 -4.957614916758452e+00 3.42535e-11 1.35477e-09 3 2.475561460330702e+00 2.475561460334473e+00 3.77076e-12 6.34607e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 4.481329760669423e+00 4.481329760655800e+00 1.36229e-11 4.25819e-10 2 -1.865963459308554e+00 -1.865963459275269e+00 3.32854e-11 4.29174e-10 3 -2.139614466549899e+00 -2.139614466571998e+00 2.20997e-11 4.44677e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -7.990013213009338e-01 -7.990013212448965e-01 5.60373e-11 3.44086e-10 2 7.289208807942739e-01 7.289208808173363e-01 2.30624e-11 6.49118e-09 * 3 -8.861004460087816e-01 -8.861004460402813e-01 3.14997e-11 1.27951e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -1.600338072735592e+00 -1.600338072741674e+00 6.08180e-12 2.60722e-10 2 9.059350523332675e-01 9.059350522731809e-01 6.00866e-11 3.86347e-10 3 2.853341095502894e+00 2.853341095310598e+00 1.92296e-10 5.45722e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 7.006050741743872e-01 7.006050741709123e-01 3.47489e-12 2.30341e-10 2 1.838979491581274e-01 1.838979492468591e-01 8.87317e-11 2.14263e-09 3 -9.957159127593690e-02 -9.957159132952645e-02 5.35895e-11 2.13205e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 1.586726148393783e+00 1.586726148446537e+00 5.27547e-11 2.99076e-09 2 1.663704691155948e-01 1.663704690716140e-01 4.39809e-11 1.17783e-09 3 -5.446520116067805e+00 -5.446520115970363e+00 9.74421e-11 1.68661e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -2.725708270902006e+00 -2.725708270823655e+00 7.83511e-11 7.10481e-10 2 -2.435093645095766e+00 -2.435093645131567e+00 3.58007e-11 4.91264e-09 * 3 5.513565026301825e-01 5.513565026509436e-01 2.07611e-11 2.70727e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.954796054217048e+00 -2.954796054357254e+00 1.40206e-10 2.92394e-10 2 -6.334104092627910e-01 -6.334104093088080e-01 4.60170e-11 3.79025e-10 3 2.294116066472200e+00 2.294116066481740e+00 9.53992e-12 1.95199e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -2.130969922923097e+00 -2.130969922688349e+00 2.34749e-10 5.71468e-10 2 2.407778491566815e+00 2.407778491564736e+00 2.07967e-12 9.78456e-10 3 -4.487587015787736e-01 -4.487587014475495e-01 1.31224e-10 8.20205e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.014920189263133e+00 -1.014920189380767e+00 1.17635e-10 3.54952e-10 2 3.570715175047671e-02 3.570715196640130e-02 2.15925e-10 6.44374e-10 3 -9.930701328782648e-01 -9.930701329940270e-01 1.15762e-10 2.28090e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.573327319921830e-01 1.573327318639645e-01 1.28218e-10 2.39423e-09 2 7.413641509962128e-01 7.413641508161777e-01 1.80035e-10 6.14655e-10 3 1.947549891836179e+00 1.947549892038823e+00 2.02645e-10 8.09121e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 4.364546139314706e+00 4.364546139367363e+00 5.26565e-11 2.45377e-11 2 1.851187174354616e+00 1.851187174366581e+00 1.19649e-11 6.67821e-11 3 1.496931304503196e+00 1.496931304515887e+00 1.26912e-11 1.02687e-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 = 30, direction = 2: |F_model - F_numer| error = ----------------------- = 6.04710e-09 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 = Ag Cu | a0 = 3.81666640985 | (Configuration in file "config-AgCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 4.901406829016012e-01 4.901406828981987e-01 3.40244e-12 7.88747e-11 2 8.543994693696875e-01 8.543994693301432e-01 3.95443e-11 1.46352e-09 3 4.181556400997615e-01 4.181556401337084e-01 3.39469e-11 1.04160e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -1.720373691427645e+00 -1.720373691403786e+00 2.38596e-11 2.52540e-10 2 1.262308054437771e+00 1.262308054485574e+00 4.78029e-11 3.33714e-10 3 -7.049473394234473e-01 -7.049473394285488e-01 5.10147e-12 1.65707e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 -1.268702120451614e+00 -1.268702120466649e+00 1.50346e-11 3.50991e-09 * 2 -1.076337387792983e+00 -1.076337387778447e+00 1.45359e-11 3.18056e-10 3 1.700306057703528e+00 1.700306057761997e+00 5.84688e-11 1.02719e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.450789233315014e+00 -1.450789233384965e+00 6.99509e-11 2.85042e-10 2 -1.959185104024074e-01 -1.959185105650151e-01 1.62608e-10 8.10286e-10 3 -1.594259594700703e+00 -1.594259594686578e+00 1.41245e-11 8.54766e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 2.359131755058720e+00 2.359131755070846e+00 1.21267e-11 2.36419e-10 2 -1.077615141353456e+00 -1.077615141352572e+00 8.83738e-13 1.23560e-10 3 -1.569727733735961e+00 -1.569727733711755e+00 2.42062e-11 6.14460e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -6.259652896577681e-01 -6.259652896237604e-01 3.40077e-11 2.60930e-09 2 -7.098794813369251e-01 -7.098794813412160e-01 4.29090e-12 2.98503e-10 3 -5.882042611030652e-02 -5.882042607677573e-02 3.35308e-11 2.90131e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -7.635584912293360e-02 -7.635584911763160e-02 5.30199e-12 1.26129e-10 2 4.469741608459360e-01 4.469741607617749e-01 8.41611e-11 4.47634e-11 3 -4.414128981843126e-01 -4.414128981377838e-01 4.65288e-11 3.77542e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.798032166050101e+00 -1.798032165964005e+00 8.60960e-11 8.85996e-09 * 2 -2.977774996291437e+00 -2.977774996080267e+00 2.11170e-10 4.99225e-10 3 4.923237833775957e-02 4.923237832996230e-02 7.79727e-12 1.99626e-09 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -6.638971381310089e-01 -6.638971381726203e-01 4.16114e-11 8.49097e-11 2 -1.380823145752895e+00 -1.380823145723000e+00 2.98943e-11 6.72917e-10 3 7.800653950837543e-01 7.800653950672979e-01 1.64564e-11 4.34565e-09 * ----------------------------------------------------------------------------------------------------- 10 Cu 1 1.148682142413657e+00 1.148682142389330e+00 2.43268e-11 2.84964e-09 2 1.080440731076102e+00 1.080440731116030e+00 3.99285e-11 2.69814e-10 3 8.453316007555784e-01 8.453316006988201e-01 5.67584e-11 1.59337e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -1.062459775933669e+00 -1.062459775849231e+00 8.44382e-11 1.57534e-10 2 3.499398186341728e+00 3.499398186319438e+00 2.22893e-11 4.18936e-10 3 -3.805231255049155e+00 -3.805231255002211e+00 4.69433e-11 1.87865e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 1.139130825514449e+00 1.139130825514173e+00 2.75779e-13 2.85345e-10 2 -1.095669560435023e+00 -1.095669560486478e+00 5.14557e-11 2.49053e-10 3 1.149868032008001e-01 1.149868031658441e-01 3.49560e-11 1.08973e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -2.986380340381155e+00 -2.986380340472335e+00 9.11795e-11 5.95336e-10 2 -1.908706518622168e+00 -1.908706518618014e+00 4.15445e-12 3.92280e-10 3 -1.339037328137290e+00 -1.339037328115139e+00 2.21509e-11 3.39205e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.050400213136847e+00 2.050400213144088e+00 7.24087e-12 3.86225e-09 * 2 2.798236393743795e+00 2.798236393787648e+00 4.38529e-11 3.66288e-10 3 -1.155006033436295e+00 -1.155006033440640e+00 4.34452e-12 2.21728e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 3.552614148118689e+00 3.552614148215885e+00 9.71951e-11 9.78921e-10 2 1.887425524208239e+00 1.887425524174925e+00 3.33142e-11 2.88973e-10 3 2.337501312525693e+00 2.337501312617446e+00 9.17524e-11 6.69814e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -4.488569664549046e-01 -4.488569664182732e-01 3.66315e-11 7.07578e-10 2 -6.066626039492496e-02 -6.066626040551006e-02 1.05851e-11 2.17580e-10 3 1.066202071637915e+00 1.066202071640092e+00 2.17693e-12 1.80687e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -8.886006773887765e-01 -8.886006772394883e-01 1.49288e-10 3.47576e-10 2 -1.074440156555693e+00 -1.074440156443521e+00 1.12172e-10 2.18016e-09 3 -7.371906568613962e-01 -7.371906569629807e-01 1.01585e-10 5.95261e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 -1.953504651625638e+00 -1.953504651669597e+00 4.39588e-11 5.59955e-10 2 -1.142554248302809e+00 -1.142554248375642e+00 7.28331e-11 5.13225e-10 3 -4.064827751081636e-01 -4.064827750577864e-01 5.03772e-11 8.90334e-09 * ----------------------------------------------------------------------------------------------------- 19 Ag 1 -1.275975679035643e+00 -1.275975678904555e+00 1.31088e-10 3.27216e-10 2 -2.098540053922443e+00 -2.098540053989645e+00 6.72014e-11 1.31207e-10 3 3.175041205365960e+00 3.175041205461734e+00 9.57745e-11 1.04277e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.837622737319907e-01 6.837622737727146e-01 4.07239e-11 4.60424e-10 2 8.873071829653667e-01 8.873071829665068e-01 1.14009e-12 2.44018e-09 3 1.678104398132985e-01 1.678104397880476e-01 2.52509e-11 5.24337e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 1.506425103599111e+00 1.506425103431374e+00 1.67737e-10 1.59639e-10 2 -1.924399250494372e+00 -1.924399250529404e+00 3.50324e-11 2.68231e-10 3 -1.408882614293148e+00 -1.408882614281917e+00 1.12312e-11 3.73561e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 1.542896852338863e+00 1.542896852325481e+00 1.33815e-11 2.12315e-09 2 -1.117920728201860e+00 -1.117920728217602e+00 1.57430e-11 6.63960e-10 3 -8.581867062387399e-01 -8.581867061985698e-01 4.01701e-11 5.79111e-10 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -3.423666408962182e-01 -3.423666409484813e-01 5.22631e-11 2.35227e-10 2 4.724632721258296e-01 4.724632721301957e-01 4.36612e-12 3.01045e-10 3 -3.389235577930835e-01 -3.389235576023921e-01 1.90691e-10 1.83692e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 1.277417934766453e+00 1.277417934750652e+00 1.58002e-11 1.11663e-08 * 2 -6.210035224766649e-01 -6.210035223830825e-01 9.35824e-11 1.13247e-09 3 3.538315444646996e+00 3.538315444623474e+00 2.35212e-11 4.65818e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.272060276787704e+00 -1.272060276658824e+00 1.28880e-10 1.91041e-10 2 1.321892556483105e+00 1.321892556392090e+00 9.10154e-11 5.04050e-11 3 8.576105808861841e-01 8.576105809154800e-01 2.92959e-11 2.88686e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.865355250947490e-01 -1.865355250170393e-01 7.77096e-11 1.68525e-10 2 -3.753051863444455e-01 -3.753051863347855e-01 9.66000e-12 1.69738e-09 3 -5.594356878067251e-01 -5.594356878326958e-01 2.59707e-11 5.25872e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -1.214199082109891e+00 -1.214199081978462e+00 1.31430e-10 4.97616e-10 2 2.128365835482869e-01 2.128365835239723e-01 2.43145e-11 8.41887e-10 3 1.245322276064113e+00 1.245322275851098e+00 2.13016e-10 6.27808e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 6.576861548201558e-01 6.576861548001512e-01 2.00046e-11 1.03655e-10 2 -7.125481769696593e-01 -7.125481770145984e-01 4.49391e-11 6.64960e-10 3 -7.779706807188389e-01 -7.779706807313708e-01 1.25319e-11 2.62078e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 2.468837520948667e+00 2.468837520850934e+00 9.77334e-11 9.31875e-10 2 2.641589339919213e+00 2.641589339792452e+00 1.26761e-10 5.24448e-10 3 -2.199514983239802e+00 -2.199514983152154e+00 8.76486e-11 4.93869e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.635437231092158e-01 -6.635437231096848e-01 4.68958e-13 6.75217e-10 2 -7.595026106493988e-01 -7.595026105285750e-01 1.20824e-10 1.21019e-10 3 -3.533927807249816e-01 -3.533927806946741e-01 3.03075e-11 2.25783e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.584001371917355e+00 1.584001371873380e+00 4.39753e-11 1.97779e-09 2 1.685094119662298e+00 1.685094119611992e+00 5.03058e-11 4.70539e-10 3 1.213107823138627e+00 1.213107823192221e+00 5.35947e-11 2.06811e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -5.625281522929093e-01 -5.625281522956110e-01 2.70173e-12 1.04386e-09 2 1.259239361572206e+00 1.259239361543129e+00 2.90779e-11 1.51077e-09 3 7.994340223023806e-01 7.994340223039322e-01 1.55165e-12 4.74474e-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 = 4, direction = 2: |F_model - F_numer| error = ----------------------- = 8.29976e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.72018e-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 1.72018e-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.