!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_000 Supported species : Cu Pt 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 = 3.9173717498779297 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 6.671956592153364e-01 6.671956592206694e-01 5.33296e-12 4.54954e-11 2 -1.858629629293153e+00 -1.858629629304541e+00 1.13884e-11 2.15479e-10 3 -1.839280933217680e+00 -1.839280933222705e+00 5.02487e-12 3.07995e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -9.371033922585102e-01 -9.371033922437396e-01 1.47706e-11 3.02705e-10 2 7.257510628897874e-01 7.257510628932282e-01 3.44080e-12 4.15367e-11 3 1.325798943325641e+00 1.325798943333332e+00 7.69051e-12 2.30096e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 4.717979630251541e-01 4.717979628809746e-01 1.44179e-10 5.35140e-10 2 6.932682220581488e-01 6.932682220837009e-01 2.55521e-11 1.32291e-09 3 -5.051673916418252e-01 -5.051673916161384e-01 2.56868e-11 5.34792e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 7.754036481431967e-01 7.754036480047136e-01 1.38483e-10 2.17444e-10 2 2.752057454257413e+00 2.752057454353969e+00 9.65561e-11 2.04548e-10 3 2.351130222246252e+00 2.351130222266845e+00 2.05933e-11 1.64824e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 4.507601650250845e-01 4.507601650593428e-01 3.42583e-11 1.28218e-10 2 6.242766366931368e-01 6.242766366922843e-01 8.52540e-13 1.57802e-10 3 7.003814902632939e-01 7.003814902680090e-01 4.71512e-12 2.52817e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -8.560151943129732e-01 -8.560151943193003e-01 6.32705e-12 2.65402e-09 * 2 5.822247722686721e-01 5.822247722421295e-01 2.65425e-11 2.21235e-10 3 1.198538476813239e+00 1.198538476831529e+00 1.82905e-11 5.38658e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 8.462018289039247e-01 8.462018288983304e-01 5.59430e-12 7.08926e-11 2 -3.733532916687836e+00 -3.733532916643291e+00 4.45448e-11 8.62035e-11 3 -4.523819347485080e+00 -4.523819347456127e+00 2.89528e-11 1.87562e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -3.190203095107731e+00 -3.190203095082178e+00 2.55533e-11 1.02993e-08 * 2 -2.506189782291689e+00 -2.506189782288522e+00 3.16680e-12 7.11440e-11 3 -1.683940175497123e+00 -1.683940175536386e+00 3.92633e-11 3.40377e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 1.053081314170219e-01 1.053081313771484e-01 3.98735e-11 7.66056e-11 2 -3.770257435219324e+00 -3.770257435198990e+00 2.03340e-11 2.47722e-10 3 -2.797960993029064e+00 -2.797960993032309e+00 3.24496e-12 8.53544e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.667529846555354e+00 -1.667529846516240e+00 3.91138e-11 2.97358e-10 2 1.911053009010717e+00 1.911053009020514e+00 9.79727e-12 8.46356e-11 3 -2.077175873142198e+00 -2.077175873113975e+00 2.82223e-11 1.40437e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -7.865924837264001e-01 -7.865924838555696e-01 1.29169e-10 4.54155e-10 2 -1.988965306470230e+00 -1.988965306503272e+00 3.30422e-11 1.73064e-10 3 2.678266672889624e+00 2.678266672748872e+00 1.40751e-10 5.17370e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 5.721453207143931e-01 5.721453207107943e-01 3.59879e-12 1.68301e-10 2 3.224272176484929e+00 3.224272176487855e+00 2.92610e-12 1.38064e-09 3 2.755356527925782e+00 2.755356527921427e+00 4.35474e-12 3.04494e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.612189149525031e+00 -1.612189149581755e+00 5.67244e-11 1.26307e-10 2 -3.698700945895204e+00 -3.698700945963042e+00 6.78382e-11 3.77064e-10 3 -4.528982392783490e+00 -4.528982392770441e+00 1.30491e-11 1.12180e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -1.300831691734562e-01 -1.300831691750451e-01 1.58895e-12 1.37599e-08 * 2 1.611876786066031e+00 1.611876786076879e+00 1.08480e-11 7.59959e-09 * 3 1.104582826280290e-01 1.104582826255273e-01 2.50178e-12 1.21330e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 4.300690434346185e+00 4.300690434325436e+00 2.07496e-11 1.79853e-10 2 -2.919966903000193e+00 -2.919966902999066e+00 1.12710e-12 3.40504e-09 * 3 1.341246376572870e+00 1.341246376557655e+00 1.52147e-11 3.11095e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 2.656843713071518e+00 2.656843713054279e+00 1.72387e-11 1.77762e-10 2 3.224923726851434e+00 3.224923726868342e+00 1.69083e-11 4.20674e-10 3 1.976189518326264e+00 1.976189518328366e+00 2.10232e-12 2.88704e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.658910414586608e-01 -6.658910414373995e-01 2.12613e-11 1.89150e-09 * 2 -2.567290120866350e-01 -2.567290120198419e-01 6.67931e-11 1.25907e-10 3 -1.720033324893343e+00 -1.720033324886820e+00 6.52300e-12 1.93494e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 2.937143690474041e+00 2.937143690447475e+00 2.65663e-11 6.28817e-11 2 1.831166134530328e+00 1.831166134529395e+00 9.32365e-13 1.13104e-10 3 2.311916332756800e-01 2.311916332819098e-01 6.22977e-12 1.31632e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.302973058884839e+00 1.302973058818453e+00 6.63860e-11 9.02286e-10 2 -1.203864996688304e+00 -1.203864996582357e+00 1.05947e-10 4.04446e-10 3 1.168490259378519e+00 1.168490259368559e+00 9.96003e-12 7.35103e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.863953862649271e-01 -3.863953862075186e-01 5.74085e-11 2.81524e-10 2 1.858049622203862e+00 1.858049622206673e+00 2.81131e-12 7.29068e-11 3 -1.979825878742422e-01 -1.979825878088979e-01 6.53444e-11 2.75318e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.922031287651184e+00 -1.922031287631575e+00 1.96090e-11 4.85017e-10 2 1.003976748585375e+00 1.003976748556697e+00 2.86773e-11 3.31854e-10 3 1.083679285168912e+00 1.083679285352916e+00 1.84004e-10 2.50269e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 7.178050122424711e-01 7.178050123563475e-01 1.13876e-10 3.32123e-10 2 4.637596226255191e+00 4.637596226312295e+00 5.71037e-11 4.46431e-10 3 4.288130470202251e+00 4.288130470141925e+00 6.03260e-11 4.14923e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -9.174658712735129e-01 -9.174658712684013e-01 5.11158e-12 9.85735e-11 2 6.326030070139171e-01 6.326030070075092e-01 6.40799e-12 3.22800e-11 3 -8.309529731957322e-01 -8.309529732232476e-01 2.75153e-11 4.19104e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.189089474716838e-01 4.189089474062312e-01 6.54525e-11 1.61115e-09 * 2 2.404798914650790e-01 2.404798913896269e-01 7.54520e-11 6.38555e-10 3 -1.906945592368368e+00 -1.906945592344851e+00 2.35176e-11 1.62748e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.453025662277040e+00 -1.453025662260422e+00 1.66178e-11 1.36368e-09 2 -1.325102193204091e+00 -1.325102193224302e+00 2.02116e-11 3.44503e-10 3 5.284767320219431e-01 5.284767320527184e-01 3.07753e-11 4.16272e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -2.321705431736266e+00 -2.321705431642577e+00 9.36891e-11 1.96990e-10 2 1.605129381934482e+00 1.605129381918405e+00 1.60771e-11 1.97818e-10 3 -2.869395268970319e+00 -2.869395269069912e+00 9.95937e-11 1.30245e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.768638034595428e+00 2.768638034612242e+00 1.68141e-11 1.06671e-10 2 -5.753069274722209e+00 -5.753069274758435e+00 3.62261e-11 3.49968e-10 3 1.132651406724130e+00 1.132651406803111e+00 7.89808e-11 1.34242e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.912187533742908e+00 -1.912187533740800e+00 2.10831e-12 5.76336e-10 2 2.375855748043982e+00 2.375855748075435e+00 3.14531e-11 3.30642e-11 3 -8.775037808124432e-01 -8.775037808460548e-01 3.36117e-11 2.77381e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.244032010494034e+00 -1.244032010545834e+00 5.18003e-11 5.50280e-10 2 -2.170575659303099e+00 -2.170575659498895e+00 1.95796e-10 5.22316e-10 3 1.712413283720814e+00 1.712413283606853e+00 1.13961e-10 8.39265e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.019318523429409e+00 -1.019318523509531e+00 8.01219e-11 1.41502e-09 2 1.631753023932490e+00 1.631753023948672e+00 1.61828e-11 4.55342e-09 * 3 9.314910164254800e-01 9.314910164501137e-01 2.46336e-11 2.16186e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.693309231649471e-01 1.693309232981277e-01 1.33181e-10 2.31709e-10 2 -1.463073978711737e+00 -1.463073978649400e+00 6.23372e-11 2.22153e-10 3 -1.638210857562763e-01 -1.638210857061891e-01 5.00872e-11 1.96154e-08 * ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.860622548292173e+00 1.860622548217080e+00 7.50928e-11 2.88512e-10 2 1.482344403028725e+00 1.482344402960016e+00 6.87093e-11 3.87146e-10 3 1.009071122758462e+00 1.009071122730389e+00 2.80729e-11 3.60209e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 7.86511e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pt | a0 = 3.6133155822753906 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 3.928969011287152e-01 3.928969011287006e-01 1.46549e-14 3.92967e-11 2 -1.522547013931113e-01 -1.522547013944573e-01 1.34603e-12 1.02923e-10 3 1.627890081868106e-01 1.627890081873498e-01 5.39235e-13 5.21208e-09 * ----------------------------------------------------------------------------------------------------- 2 Pt 1 -1.945265353634686e+00 -1.945265353626665e+00 8.02047e-12 5.20439e-10 2 4.162128430119362e-01 4.162128430232179e-01 1.12817e-11 1.95295e-10 3 6.122826738553185e-01 6.122826738419594e-01 1.33591e-11 3.61332e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -5.194380677488389e-01 -5.194380677447282e-01 4.11071e-12 1.06689e-10 2 5.046858961806413e-01 5.046858961810313e-01 3.90021e-13 7.84968e-11 3 -2.291428375634864e-01 -2.291428375269963e-01 3.64901e-11 4.50477e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 8.530879572742275e-01 8.530879572814174e-01 7.18992e-12 5.02449e-11 2 9.433944011716875e-01 9.433944011688098e-01 2.87770e-12 3.85184e-11 3 5.708609117044710e-01 5.708609117022496e-01 2.22133e-12 4.66586e-09 * ----------------------------------------------------------------------------------------------------- 5 Pt 1 4.460943086577415e-02 4.460943086296811e-02 2.80603e-12 6.92869e-11 2 -1.180438440427924e+00 -1.180438440413647e+00 1.42775e-11 4.22060e-09 * 3 4.621893345642061e-01 4.621893345659107e-01 1.70464e-12 4.43846e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 9.841041981267945e-01 9.841041981226660e-01 4.12848e-12 5.83630e-11 2 1.945823765102209e+00 1.945823765100072e+00 2.13718e-12 1.10655e-10 3 -1.020543510310149e+00 -1.020543510306649e+00 3.49942e-12 7.45757e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -3.627016211750653e-01 -3.627016211588792e-01 1.61861e-11 4.54181e-10 2 -9.425689274143663e-01 -9.425689274178088e-01 3.44258e-12 1.20011e-10 3 1.116325958067311e+00 1.116325958074319e+00 7.00884e-12 6.26923e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -2.014380625550077e+00 -2.014380625572031e+00 2.19544e-11 8.16196e-11 2 3.052552094972336e+00 3.052552094998908e+00 2.65725e-11 4.00560e-10 3 -5.882462667726000e+00 -5.882462667754643e+00 2.86429e-11 6.52880e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -7.337632437900846e-02 -7.337632436290577e-02 1.61027e-11 3.21590e-10 2 -6.776482978771369e-01 -6.776482979028539e-01 2.57170e-11 2.15194e-10 3 8.751297080282799e-01 8.751297080345402e-01 6.26021e-12 4.35478e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 1.046377643720878e+00 1.046377643705772e+00 1.51061e-11 7.85130e-11 2 5.290626357336096e-02 5.290626355130407e-02 2.20569e-11 5.97539e-11 3 3.609979955585454e-01 3.609979955455639e-01 1.29816e-11 1.76854e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 6.663994038622035e-01 6.663994038180654e-01 4.41381e-11 3.45880e-10 2 -4.294880006863475e-01 -4.294880006660875e-01 2.02600e-11 3.33198e-10 3 -4.549292039478700e-01 -4.549292039093197e-01 3.85503e-11 2.04063e-09 * ----------------------------------------------------------------------------------------------------- 12 Pt 1 -1.559452281184962e-01 -1.559452281098959e-01 8.60034e-12 5.42119e-11 2 -5.013987167448803e-01 -5.013987167699887e-01 2.51084e-11 5.00169e-10 3 4.661040120263309e-01 4.661040119972252e-01 2.91057e-11 2.04522e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 4.452509924178311e-01 4.452509924130622e-01 4.76896e-12 2.17039e-10 2 6.568970287808606e-01 6.568970287934406e-01 1.25799e-11 4.42205e-10 3 -6.018017465116205e-01 -6.018017464306783e-01 8.09423e-11 1.69496e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 4.032965806235913e-01 4.032965806223617e-01 1.22957e-12 1.70287e-10 2 -1.496054592266271e+00 -1.496054592253417e+00 1.28537e-11 2.14443e-10 3 -2.186761114972852e-01 -2.186761114956658e-01 1.61943e-12 1.38846e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 2.975355341868593e+00 2.975355341859054e+00 9.53904e-12 1.95764e-10 2 1.364880734058990e+00 1.364880734061150e+00 2.15983e-12 2.08539e-10 3 -2.648965074101131e+00 -2.648965074104831e+00 3.70060e-12 1.45079e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -2.084557700198345e+00 -2.084557700141512e+00 5.68328e-11 3.07327e-11 2 8.817193277735355e-01 8.817193277563038e-01 1.72317e-11 7.10652e-11 3 1.730973896058696e+00 1.730973896078758e+00 2.00620e-11 1.94102e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 7.663247057316855e-01 7.663247057353294e-01 3.64386e-12 5.26641e-11 2 6.278659007557860e-01 6.278659007986029e-01 4.28170e-11 3.94085e-11 3 5.457704720429778e-02 5.457704720205529e-02 2.24249e-12 1.97307e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -1.418901916919050e+00 -1.418901916878884e+00 4.01661e-11 4.21150e-10 2 -1.412943141533852e+00 -1.412943141673279e+00 1.39428e-10 1.22567e-10 3 -2.156479634543225e+00 -2.156479634496401e+00 4.68243e-11 7.28978e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -1.065487298967628e+00 -1.065487298988746e+00 2.11180e-11 2.72282e-10 2 -5.050984814206184e-01 -5.050984813172505e-01 1.03368e-10 7.20369e-10 3 -4.194491634018402e-01 -4.194491634528432e-01 5.10029e-11 1.74011e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 7.602917507666471e-02 7.602917503525271e-02 4.14120e-11 4.75810e-10 2 -1.326927536045607e-01 -1.326927536025802e-01 1.98050e-12 3.53346e-10 3 -4.528572035240930e-01 -4.528572035181592e-01 5.93375e-12 1.81568e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -5.086333996160372e-01 -5.086333995551878e-01 6.08493e-11 2.21081e-10 2 -7.653385825441787e+00 -7.653385825435851e+00 5.93570e-12 2.55643e-10 3 3.448607441902990e+00 3.448607441895331e+00 7.65876e-12 6.14226e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 5.370418152343013e+00 5.370418152349836e+00 6.82299e-12 3.70814e-10 2 -1.279820974594833e+00 -1.279820974584510e+00 1.03222e-11 2.54673e-10 3 1.290889721665524e+00 1.290889721684876e+00 1.93519e-11 2.60245e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -7.452020979029317e-01 -7.452020979203778e-01 1.74462e-11 4.88305e-11 2 8.592587583645286e-01 8.592587583632578e-01 1.27076e-12 1.62188e-09 * 3 -1.440342010882413e+00 -1.440342010868883e+00 1.35303e-11 2.22410e-09 * ----------------------------------------------------------------------------------------------------- 24 Pt 1 7.046075915592401e-01 7.046075915430189e-01 1.62212e-11 4.43066e-10 2 1.392286243024436e+00 1.392286242989548e+00 3.48881e-11 2.66010e-10 3 3.159506558772961e+00 3.159506558760631e+00 1.23301e-11 8.72096e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 1.213621714359941e-01 1.213621714197266e-01 1.62675e-11 8.92166e-10 2 -7.630469586049926e-02 -7.630469578484951e-02 7.56498e-11 5.15214e-11 3 3.820367602024027e-02 3.820367598208701e-02 3.81533e-11 9.34326e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -1.028120394787501e+00 -1.028120394758903e+00 2.85978e-11 1.08464e-10 2 -1.291692682746926e-02 -1.291692689957241e-02 7.21031e-11 9.04570e-11 3 -4.580338081656256e+00 -4.580338081627408e+00 2.88480e-11 3.13848e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -3.516721019040110e-01 -3.516721019189040e-01 1.48930e-11 2.35285e-10 2 2.058761935209301e+00 2.058761935180085e+00 2.92157e-11 5.26400e-10 3 1.165543798446857e+00 1.165543798429340e+00 1.75171e-11 1.13507e-08 * ----------------------------------------------------------------------------------------------------- 28 Pt 1 -9.851301091274148e-01 -9.851301090888223e-01 3.85926e-11 2.74170e-10 2 -9.440919397592824e-01 -9.440919398092955e-01 5.00131e-11 3.24179e-10 3 8.152586512214260e-01 8.152586511975599e-01 2.38661e-11 2.29370e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -3.282495194230697e+00 -3.282495194205367e+00 2.53300e-11 4.18551e-10 2 3.921584269816624e+00 3.921584269781178e+00 3.54459e-11 4.52186e-10 3 2.075415408935390e+00 2.075415408967559e+00 3.21689e-11 1.06927e-09 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -5.752994370578007e-01 -5.752994369703995e-01 8.74012e-11 2.45488e-10 2 -8.351592357994011e-01 -8.351592357750897e-01 2.43114e-11 1.54836e-10 3 -3.597880529690473e-02 -3.597880530249594e-02 5.59121e-12 7.29435e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -6.314697104721905e-01 -6.314697104485775e-01 2.36130e-11 1.80452e-09 * 2 3.076680054182355e-01 3.076680054063776e-01 1.18578e-11 2.17025e-10 3 -2.398328597632707e-01 -2.398328597758824e-01 1.26117e-11 1.42101e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 2.897956335754571e+00 2.897956335738851e+00 1.57199e-11 1.23408e-08 * 2 -7.542318155621308e-01 -7.542318156228008e-01 6.06700e-11 3.67686e-10 3 1.976143108505893e+00 1.976143108498842e+00 7.05058e-12 1.81873e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 5.58207e-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 = Cu Pt | a0 = 3.8142209995045047 | (Configuration in file "config-CuPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 4.366733584264024e-01 4.366733584163117e-01 1.00907e-11 6.90233e-11 2 1.427873909135099e+00 1.427873909113031e+00 2.20677e-11 3.68843e-11 3 1.879803757152446e+00 1.879803757132797e+00 1.96483e-11 1.01969e-10 ----------------------------------------------------------------------------------------------------- 2 Pt 1 2.392592396933231e+00 2.392592396920763e+00 1.24674e-11 6.53618e-10 2 -7.370503366004926e-01 -7.370503365851204e-01 1.53721e-11 4.22933e-10 3 -1.636397930613495e+00 -1.636397930630150e+00 1.66551e-11 3.60831e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -1.335091339776184e+00 -1.335091339809412e+00 3.32285e-11 6.66682e-10 2 -7.569111609148321e-01 -7.569111609396222e-01 2.47901e-11 6.19282e-11 3 -1.026072595953884e+00 -1.026072595958422e+00 4.53815e-12 1.07202e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.795840822180941e+00 -1.795840822211871e+00 3.09295e-11 6.59732e-11 2 -5.166240291079528e-01 -5.166240290292653e-01 7.86875e-11 2.69121e-09 * 3 -2.238575347284679e+00 -2.238575347390302e+00 1.05623e-10 2.65839e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 2.345462307052706e-02 2.345462306750774e-02 3.01932e-12 3.80510e-11 2 7.634864585003270e-01 7.634864584910249e-01 9.30211e-12 2.79284e-10 3 6.816441038215656e-01 6.816441038635497e-01 4.19841e-11 2.62878e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -5.073059827327341e-01 -5.073059826752514e-01 5.74827e-11 2.09029e-10 2 -5.833845773263937e-01 -5.833845774105091e-01 8.41154e-11 1.56199e-10 3 1.065612968271143e+00 1.065612968239341e+00 3.18021e-11 7.57443e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.146218880938183e+00 -1.146218880935844e+00 2.33835e-12 1.12771e-10 2 1.373270576062668e+00 1.373270576106840e+00 4.41716e-11 2.92584e-10 3 -4.074021121804856e-01 -4.074021122274968e-01 4.70113e-11 5.44247e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 2.786316636779459e+00 2.786316636756711e+00 2.27476e-11 4.32764e-10 2 -1.885376643314302e-01 -1.885376643644861e-01 3.30559e-11 6.60576e-10 3 -4.214487398646138e+00 -4.214487398645287e+00 8.51763e-13 1.22887e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 8.273236678243540e-01 8.273236677949243e-01 2.94297e-11 1.65783e-10 2 2.968199199113274e-01 2.968199198238421e-01 8.74853e-11 2.62242e-10 3 2.626301393272564e+00 2.626301393230045e+00 4.25193e-11 1.30446e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -1.257613970353672e-01 -1.257613970332352e-01 2.13202e-12 1.39394e-10 2 -7.635427475178592e-01 -7.635427475185547e-01 6.95444e-13 4.43862e-11 3 8.604457300787502e-01 8.604457300798576e-01 1.10734e-12 3.31393e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -1.207993537918882e+00 -1.207993538006842e+00 8.79592e-11 2.76445e-10 2 1.844270025129581e+00 1.844270025139207e+00 9.62652e-12 4.28762e-09 * 3 -2.075891059977360e-01 -2.075891060272722e-01 2.95361e-11 2.99554e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 9.613273181094122e-01 9.613273181091775e-01 2.34701e-13 1.97273e-11 2 -7.995220465685231e-01 -7.995220465415234e-01 2.69997e-11 1.88677e-10 3 -6.114633075988098e-01 -6.114633076140459e-01 1.52360e-11 2.88326e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -2.324153728028221e+00 -2.324153728055044e+00 2.68230e-11 1.98752e-10 2 -7.866636647112740e-01 -7.866636644989781e-01 2.12296e-10 6.73071e-10 3 -1.110431242180318e+00 -1.110431242165403e+00 1.49156e-11 8.05043e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -3.917745277324322e-01 -3.917745277410875e-01 8.65530e-12 5.72047e-11 2 -1.314818049854735e+00 -1.314818049877043e+00 2.23079e-11 2.23344e-10 3 1.307645545252513e+00 1.307645545257259e+00 4.74620e-12 1.40847e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.500443383459408e+00 2.500443383461059e+00 1.65112e-12 2.24452e-09 * 2 1.811690817903759e+00 1.811690817886706e+00 1.70526e-11 7.55426e-10 3 8.626807992939358e-01 8.626807992589152e-01 3.50207e-11 1.66140e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -1.315581729661747e+00 -1.315581729618473e+00 4.32745e-11 4.64646e-10 2 -4.820960866020549e-02 -4.820960862684386e-02 3.33616e-11 1.53469e-10 3 -1.636356465791553e+00 -1.636356465721732e+00 6.98210e-11 2.45797e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 2.470725046807329e-01 2.470725046870619e-01 6.32897e-12 8.01786e-10 2 2.497423620973132e-01 2.497423620788301e-01 1.84831e-11 1.61570e-09 3 1.186855637049302e-01 1.186855637638342e-01 5.89040e-11 2.18696e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -6.149955717662026e-01 -6.149955718500846e-01 8.38820e-11 1.70233e-09 2 1.274039184967204e+00 1.274039184970368e+00 3.16325e-12 3.66818e-09 * 3 3.745544424207647e+00 3.745544424214887e+00 7.23999e-12 3.12969e-09 * ----------------------------------------------------------------------------------------------------- 19 Pt 1 1.370086164479620e-01 1.370086164384409e-01 9.52105e-12 2.45006e-10 2 4.464090644390558e-01 4.464090644037935e-01 3.52623e-11 6.03000e-10 3 -5.428653715351107e-01 -5.428653715314542e-01 3.65652e-12 2.35679e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.115735680643699e+00 1.115735680660147e+00 1.64475e-11 7.76286e-10 2 -1.304972640108043e+00 -1.304972640099743e+00 8.30047e-12 1.66015e-10 3 2.088009066406100e+00 2.088009066311798e+00 9.43019e-11 1.29300e-08 * ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.278344850748798e+00 -2.278344850861744e+00 1.12946e-10 4.93557e-10 2 -1.226205140588124e+00 -1.226205140564016e+00 2.41080e-11 4.00511e-11 3 -1.891897024932857e+00 -1.891897024986399e+00 5.35421e-11 3.58089e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -6.289629442378756e-01 -6.289629442034664e-01 3.44091e-11 2.59947e-10 2 -3.824046235451579e-02 -3.824046238287182e-02 2.83560e-11 6.67146e-11 3 1.244268315180022e-01 1.244268315384871e-01 2.04850e-11 3.12058e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 3.247203188776745e+00 3.247203188720794e+00 5.59508e-11 2.87650e-10 2 5.565386594790698e-01 5.565386594723832e-01 6.68654e-12 9.92461e-11 3 2.732142902804244e+00 2.732142902886752e+00 8.25078e-11 3.25326e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -4.059712950411480e-01 -4.059712950922110e-01 5.10630e-11 1.02954e-09 2 5.403821379411171e-01 5.403821379366471e-01 4.46998e-12 5.16316e-10 3 -5.978185115335020e-01 -5.978185115239060e-01 9.59599e-12 1.54313e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -4.301052863284054e+00 -4.301052863335802e+00 5.17479e-11 1.94337e-10 2 3.396613989995858e+00 3.396613989995969e+00 1.11022e-13 3.10760e-10 3 -4.772310618773510e+00 -4.772310618742244e+00 3.12657e-11 2.46025e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -3.706771966209538e-02 -3.706771971258645e-02 5.04911e-11 5.38234e-10 2 -4.980596143738305e-01 -4.980596143476642e-01 2.61663e-11 1.08620e-11 3 4.333434175030220e-01 4.333434174755263e-01 2.74957e-11 7.31255e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 4.051272704470018e+00 4.051272704451661e+00 1.83578e-11 2.39562e-10 2 -1.777751499966677e+00 -1.777751499934597e+00 3.20795e-11 6.17412e-10 3 2.935966633568337e+00 2.935966633591356e+00 2.30189e-11 1.57960e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 3.105608188792028e-01 3.105608188437129e-01 3.54899e-11 2.16432e-10 2 -9.818032186852571e-01 -9.818032186774381e-01 7.81897e-12 2.87690e-11 3 -1.611485267680760e+00 -1.611485267651066e+00 2.96940e-11 3.67653e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -7.605759917254130e-01 -7.605759917177357e-01 7.67730e-12 6.35928e-11 2 -3.126913980015525e-01 -3.126913979078558e-01 9.36967e-11 9.79270e-10 3 1.294003026211878e+00 1.294003026196334e+00 1.55438e-11 5.20223e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 7.706758175231716e-01 7.706758175317462e-01 8.57459e-12 1.06534e-10 2 -5.415829325378028e-01 -5.415829325370431e-01 7.59615e-13 1.88128e-10 3 1.408188373841657e+00 1.408188373768089e+00 7.35678e-11 1.96849e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -7.116365827621681e-01 -7.116365827425588e-01 1.96093e-11 1.98740e-10 2 -7.332676969150720e-02 -7.332676958526255e-02 1.06245e-10 6.87859e-10 3 -7.068694884776421e-01 -7.068694884935431e-01 1.59011e-11 9.00483e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 8.066904920812118e-02 8.066904920117680e-02 6.94438e-12 2.99619e-10 2 -7.312395436613728e-01 -7.312395436322052e-01 2.91676e-11 4.52872e-09 * 3 -9.524227477282552e-01 -9.524227477301310e-01 1.87583e-12 2.38798e-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 discontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 1.44892e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.58207e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 5.58207e-09 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.