!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 6.671956592206696e-01 5.33318e-12 4.54958e-11 2 -1.858629629293153e+00 -1.858629629304543e+00 1.13898e-11 2.15479e-10 3 -1.839280933217680e+00 -1.839280933222706e+00 5.02620e-12 3.07995e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -9.371033922585102e-01 -9.371033922275394e-01 3.09709e-11 2.56730e-10 2 7.257510628897874e-01 7.257510628932287e-01 3.44125e-12 4.15364e-11 3 1.325798943325641e+00 1.325798943333333e+00 7.69140e-12 2.30097e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 4.717979630251538e-01 4.717979628809750e-01 1.44179e-10 5.35140e-10 2 6.932682220581488e-01 6.932682220837013e-01 2.55526e-11 1.32290e-09 3 -5.051673916418251e-01 -5.051673916161389e-01 2.56862e-11 5.34791e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 7.754036481431967e-01 7.754036480047141e-01 1.38483e-10 2.17444e-10 2 2.752057454257413e+00 2.752057454353969e+00 9.65561e-11 2.04547e-10 3 2.351130222246252e+00 2.351130222266847e+00 2.05955e-11 1.64825e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 4.507601650250846e-01 4.507601650593431e-01 3.42584e-11 1.28218e-10 2 6.242766366931368e-01 6.242766366922845e-01 8.52318e-13 1.57803e-10 3 7.003814902632939e-01 7.003814902680094e-01 4.71556e-12 2.52816e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -8.560151943129735e-01 -8.560151943192998e-01 6.32638e-12 2.65402e-09 * 2 5.822247722686721e-01 5.822247722421301e-01 2.65420e-11 2.21234e-10 3 1.198538476813239e+00 1.198538476831530e+00 1.82916e-11 5.38660e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 8.462018289039247e-01 8.462018288983310e-01 5.59375e-12 7.08931e-11 2 -3.733532916687836e+00 -3.733532916643294e+00 4.45417e-11 8.62022e-11 3 -4.523819347485080e+00 -4.523819347456127e+00 2.89537e-11 1.87565e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -3.190203095107731e+00 -3.190203095082176e+00 2.55556e-11 1.02993e-08 * 2 -2.506189782291689e+00 -2.506189782288524e+00 3.16502e-12 7.11422e-11 3 -1.683940175497123e+00 -1.683940175536387e+00 3.92646e-11 3.40376e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 1.053081314170219e-01 1.053081313771485e-01 3.98734e-11 7.66055e-11 2 -3.770257435219324e+00 -3.770257435198992e+00 2.03313e-11 2.47720e-10 3 -2.797960993029064e+00 -2.797960993032308e+00 3.24363e-12 8.53544e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.667529846555354e+00 -1.667529846516241e+00 3.91127e-11 2.97358e-10 2 1.911053009010717e+00 1.911053009020515e+00 9.79838e-12 8.46363e-11 3 -2.077175873142198e+00 -2.077175873113977e+00 2.82205e-11 1.40435e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -7.865924837264001e-01 -7.865924838555700e-01 1.29170e-10 4.54155e-10 2 -1.988965306470230e+00 -1.988965306503273e+00 3.30436e-11 1.73064e-10 3 2.678266672889624e+00 2.678266672748874e+00 1.40750e-10 5.17371e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 5.721453207143931e-01 5.721453207107946e-01 3.59845e-12 1.68300e-10 2 3.224272176484929e+00 3.224272176487854e+00 2.92433e-12 1.38064e-09 3 2.755356527925782e+00 2.755356527921429e+00 4.35296e-12 3.04494e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.612189149525031e+00 -1.612189149581756e+00 5.67255e-11 1.26305e-10 2 -3.698700945895204e+00 -3.698700945963044e+00 6.78408e-11 3.77065e-10 3 -4.528982392783490e+00 -4.528982392770445e+00 1.30456e-11 1.12174e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -1.300831691734562e-01 -1.300831691750451e-01 1.58890e-12 1.37599e-08 * 2 1.611876786066031e+00 1.611876786076878e+00 1.08471e-11 7.59959e-09 * 3 1.104582826280290e-01 1.104582826255273e-01 2.50171e-12 1.21330e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 4.300690434346185e+00 4.300690434325437e+00 2.07478e-11 1.79853e-10 2 -2.919966903000193e+00 -2.919966902999065e+00 1.12843e-12 3.40504e-09 * 3 1.341246376572870e+00 1.341246376557656e+00 1.52134e-11 3.11094e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 2.656843713071518e+00 2.656843713054282e+00 1.72360e-11 1.77762e-10 2 3.224923726851434e+00 3.224923726868345e+00 1.69118e-11 4.20675e-10 3 1.976189518326264e+00 1.976189518328368e+00 2.10365e-12 2.88704e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.658910414586608e-01 -6.658910414373993e-01 2.12615e-11 1.89150e-09 * 2 -2.567290120866350e-01 -2.567290120198421e-01 6.67929e-11 1.25907e-10 3 -1.720033324893343e+00 -1.720033324886821e+00 6.52145e-12 1.93494e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 2.937143690474041e+00 2.937143690447477e+00 2.65641e-11 6.28821e-11 2 1.831166134530328e+00 1.831166134529397e+00 9.31033e-13 1.13103e-10 3 2.311916332756800e-01 2.311916332819100e-01 6.22993e-12 1.31632e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.302973058884839e+00 1.302973058818454e+00 6.63851e-11 9.02287e-10 2 -1.203864996688304e+00 -1.203864996582358e+00 1.05946e-10 4.04446e-10 3 1.168490259378519e+00 1.168490259368560e+00 9.95914e-12 7.35112e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.863953862649271e-01 -3.863953862075188e-01 5.74082e-11 2.81523e-10 2 1.858049622203862e+00 1.858049622206679e+00 2.81752e-12 7.29019e-11 3 -1.979825878742422e-01 -1.979825878088980e-01 6.53442e-11 2.75318e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.922031287651184e+00 -1.922031287631576e+00 1.96076e-11 4.85018e-10 2 1.003976748585375e+00 1.003976748556698e+00 2.86766e-11 3.31854e-10 3 1.083679285168912e+00 1.083679285352916e+00 1.84004e-10 2.50268e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 7.178050122424711e-01 7.178050123563483e-01 1.13877e-10 3.32124e-10 2 4.637596226255191e+00 4.637596226312297e+00 5.71063e-11 4.46426e-10 3 4.288130470202251e+00 4.288130470141926e+00 6.03251e-11 4.14923e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -9.174658712735129e-01 -9.174658712684020e-01 5.11091e-12 9.85733e-11 2 6.326030070139171e-01 6.326030070075096e-01 6.40754e-12 3.22797e-11 3 -8.309529731957322e-01 -8.309529732232481e-01 2.75159e-11 4.19101e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.189089474716838e-01 4.189089474062315e-01 6.54523e-11 1.61115e-09 * 2 2.404798914650790e-01 2.404798913896271e-01 7.54519e-11 6.38555e-10 3 -1.906945592368368e+00 -1.906945592344852e+00 2.35163e-11 1.62748e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.453025662277040e+00 -1.453025662260423e+00 1.66174e-11 1.36368e-09 2 -1.325102193204091e+00 -1.325102193224303e+00 2.02123e-11 3.44503e-10 3 5.284767320219431e-01 5.284767320527187e-01 3.07756e-11 4.16272e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -2.321705431736266e+00 -2.321705431642579e+00 9.36868e-11 1.96989e-10 2 1.605129381934482e+00 1.605129381918406e+00 1.60763e-11 1.97818e-10 3 -2.869395268970319e+00 -2.869395269069915e+00 9.95963e-11 1.30245e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.768638034595428e+00 2.768638034612243e+00 1.68150e-11 1.06670e-10 2 -5.753069274722209e+00 -5.753069274758439e+00 3.62306e-11 3.49974e-10 3 1.132651406724130e+00 1.132651406803112e+00 7.89817e-11 1.34237e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.912187533742908e+00 -1.912187533740801e+00 2.10698e-12 5.76337e-10 2 2.375855748043982e+00 2.375855748075436e+00 3.14544e-11 3.30633e-11 3 -8.775037808124432e-01 -8.775037808460554e-01 3.36122e-11 2.77381e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.244032010494034e+00 -1.244032010545835e+00 5.18010e-11 5.50280e-10 2 -2.170575659303099e+00 -2.170575659498895e+00 1.95797e-10 5.22315e-10 3 1.712413283720814e+00 1.712413283606854e+00 1.13960e-10 8.39266e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.019318523429409e+00 -1.019318523509530e+00 8.01212e-11 1.41502e-09 2 1.631753023932490e+00 1.631753023948672e+00 1.61824e-11 4.55342e-09 * 3 9.314910164254800e-01 9.314910164501161e-01 2.46361e-11 2.16184e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.693309231649471e-01 1.693309232981279e-01 1.33181e-10 2.31709e-10 2 -1.463073978711737e+00 -1.463073978649400e+00 6.23370e-11 2.22154e-10 3 -1.638210857562763e-01 -1.638210857061890e-01 5.00873e-11 1.96154e-08 * ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.860622548292173e+00 1.860622548217082e+00 7.50917e-11 2.88513e-10 2 1.482344403028725e+00 1.482344402960017e+00 6.87079e-11 3.87147e-10 3 1.009071122758462e+00 1.009071122730390e+00 2.80722e-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 = ----------------------- = 7.86512e-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 3.928969011287008e-01 1.44329e-14 3.92967e-11 2 -1.522547013931113e-01 -1.522547013944574e-01 1.34615e-12 1.02923e-10 3 1.627890081868106e-01 1.627890081873497e-01 5.39152e-13 5.21208e-09 * ----------------------------------------------------------------------------------------------------- 2 Pt 1 -1.945265353634686e+00 -1.945265353626666e+00 8.01936e-12 5.20439e-10 2 4.162128430119365e-01 4.162128430232183e-01 1.12818e-11 1.95294e-10 3 6.122826738553185e-01 6.122826738419599e-01 1.33586e-11 3.61331e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -5.194380677488389e-01 -5.194380677447284e-01 4.11049e-12 1.06689e-10 2 5.046858961806413e-01 5.046858961810317e-01 3.90354e-13 7.84968e-11 3 -2.291428375634864e-01 -2.291428375269965e-01 3.64899e-11 4.50477e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 8.530879572742275e-01 8.530879572814180e-01 7.19047e-12 5.02449e-11 2 9.433944011716875e-01 9.433944011688101e-01 2.87737e-12 3.85185e-11 3 5.708609117044707e-01 5.708609117022494e-01 2.22133e-12 4.66586e-09 * ----------------------------------------------------------------------------------------------------- 5 Pt 1 4.460943086577415e-02 4.460943086296814e-02 2.80601e-12 6.92869e-11 2 -1.180438440427924e+00 -1.180438440413646e+00 1.42781e-11 4.22060e-09 * 3 4.621893345642061e-01 4.621893345659110e-01 1.70497e-12 4.43846e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 9.841041981267945e-01 9.841041981226664e-01 4.12814e-12 5.83626e-11 2 1.945823765102209e+00 1.945823765100073e+00 2.13585e-12 1.10655e-10 3 -1.020543510310149e+00 -1.020543510306650e+00 3.49876e-12 7.45757e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -3.627016211750653e-01 -3.627016211588795e-01 1.61858e-11 4.54181e-10 2 -9.425689274143663e-01 -9.425689274178095e-01 3.44325e-12 1.20011e-10 3 1.116325958067311e+00 1.116325958074320e+00 7.00973e-12 6.26922e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -2.014380625550077e+00 -2.014380625572032e+00 2.19558e-11 8.16196e-11 2 3.052552094972336e+00 3.052552094998910e+00 2.65743e-11 4.00559e-10 3 -5.882462667726000e+00 -5.882462667754648e+00 2.86482e-11 6.52888e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -7.337632437900718e-02 -7.337632436290584e-02 1.61013e-11 3.21590e-10 2 -6.776482978771364e-01 -6.776482979028543e-01 2.57179e-11 2.15195e-10 3 8.751297080282808e-01 8.751297080345407e-01 6.25988e-12 4.35478e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 1.046377643720878e+00 1.046377643705773e+00 1.51048e-11 7.85134e-11 2 5.290626357336041e-02 5.290626355130410e-02 2.20563e-11 5.97539e-11 3 3.609979955585454e-01 3.609979955455641e-01 1.29813e-11 1.76853e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 6.663994038622033e-01 6.663994038180659e-01 4.41374e-11 3.45879e-10 2 -4.294880006863475e-01 -4.294880006660878e-01 2.02596e-11 3.33198e-10 3 -4.549292039478702e-01 -4.549292039093188e-01 3.85514e-11 2.04063e-09 * ----------------------------------------------------------------------------------------------------- 12 Pt 1 -1.559452281184963e-01 -1.559452281098960e-01 8.60034e-12 5.42123e-11 2 -5.013987167448808e-01 -5.013987167699890e-01 2.51082e-11 5.00169e-10 3 4.661040120263306e-01 4.661040119972256e-01 2.91051e-11 2.04522e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 4.452509924178311e-01 4.452509924130625e-01 4.76863e-12 2.17039e-10 2 6.568970287808606e-01 6.568970287934408e-01 1.25802e-11 4.42205e-10 3 -6.018017465116205e-01 -6.018017464306784e-01 8.09421e-11 1.69496e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 4.032965806235913e-01 4.032965806223620e-01 1.22929e-12 1.70287e-10 2 -1.496054592266271e+00 -1.496054592253418e+00 1.28531e-11 2.14442e-10 3 -2.186761114972852e-01 -2.186761114956660e-01 1.61926e-12 1.38846e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 2.975355341868593e+00 2.975355341859056e+00 9.53682e-12 1.95765e-10 2 1.364880734058990e+00 1.364880734061151e+00 2.16072e-12 2.08538e-10 3 -2.648965074101131e+00 -2.648965074104833e+00 3.70237e-12 1.45081e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -2.084557700198345e+00 -2.084557700141513e+00 5.68314e-11 3.07372e-11 2 8.817193277735355e-01 8.817193277563039e-01 1.72315e-11 7.10647e-11 3 1.730973896058696e+00 1.730973896078760e+00 2.00642e-11 1.94103e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 7.663247057316855e-01 7.663247057353297e-01 3.64420e-12 5.26641e-11 2 6.278659007557860e-01 6.278659007986034e-01 4.28174e-11 3.94083e-11 3 5.457704720429778e-02 5.457704720205533e-02 2.24246e-12 1.97307e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -1.418901916919050e+00 -1.418901916878885e+00 4.01645e-11 4.21149e-10 2 -1.412943141533852e+00 -1.412943141673280e+00 1.39428e-10 1.22568e-10 3 -2.156479634543225e+00 -2.156479634496403e+00 4.68225e-11 7.28974e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -1.065487298967628e+00 -1.065487298988747e+00 2.11189e-11 2.72283e-10 2 -5.050984814206184e-01 -5.050984813172509e-01 1.03368e-10 7.20369e-10 3 -4.194491634018402e-01 -4.194491634528436e-01 5.10033e-11 1.74011e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 7.602917507666471e-02 7.602917503525276e-02 4.14119e-11 4.75810e-10 2 -1.326927536045607e-01 -1.326927536025803e-01 1.98042e-12 3.53346e-10 3 -4.528572035240930e-01 -4.528572035181595e-01 5.93348e-12 1.81569e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -5.086333996160372e-01 -5.086333995551882e-01 6.08490e-11 2.21081e-10 2 -7.653385825441787e+00 -7.653385825435858e+00 5.92948e-12 2.55636e-10 3 3.448607441902990e+00 3.448607441895335e+00 7.65565e-12 6.14226e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 5.370418152343013e+00 5.370418152349839e+00 6.82654e-12 3.70815e-10 2 -1.279820974594833e+00 -1.279820974584511e+00 1.03213e-11 2.54673e-10 3 1.290889721665524e+00 1.290889721684877e+00 1.93530e-11 2.60245e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -7.452020979029317e-01 -7.452020979203783e-01 1.74466e-11 4.88303e-11 2 8.592587583645286e-01 8.592587583632574e-01 1.27121e-12 1.62188e-09 * 3 -1.440342010882413e+00 -1.440342010868882e+00 1.35312e-11 2.22409e-09 * ----------------------------------------------------------------------------------------------------- 24 Pt 1 7.046075915592401e-01 7.046075915430270e-01 1.62131e-11 4.43058e-10 2 1.392286243024436e+00 1.392286242989549e+00 3.48872e-11 2.66011e-10 3 3.159506558772961e+00 3.159506558760634e+00 1.23275e-11 8.72095e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 1.213621714359941e-01 1.213621714197267e-01 1.62674e-11 8.92166e-10 2 -7.630469586049926e-02 -7.630469578484957e-02 7.56497e-11 5.15214e-11 3 3.820367602024027e-02 3.820367598208704e-02 3.81532e-11 9.34326e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -1.028120394787501e+00 -1.028120394758903e+00 2.85971e-11 1.08464e-10 2 -1.291692682746926e-02 -1.291692689957242e-02 7.21032e-11 9.04570e-11 3 -4.580338081656256e+00 -4.580338081627408e+00 2.88480e-11 3.13851e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -3.516721019040110e-01 -3.516721019189043e-01 1.48933e-11 2.35285e-10 2 2.058761935209301e+00 2.058761935180087e+00 2.92144e-11 5.26400e-10 3 1.165543798446857e+00 1.165543798429339e+00 1.75178e-11 1.13507e-08 * ----------------------------------------------------------------------------------------------------- 28 Pt 1 -9.851301091274148e-01 -9.851301090888229e-01 3.85919e-11 2.74170e-10 2 -9.440919397592824e-01 -9.440919398092962e-01 5.00138e-11 3.24179e-10 3 8.152586512214260e-01 8.152586511975605e-01 2.38656e-11 2.29371e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -3.282495194230697e+00 -3.282495194205370e+00 2.53273e-11 4.18553e-10 2 3.921584269816624e+00 3.921584269781181e+00 3.54432e-11 4.52186e-10 3 2.075415408935390e+00 2.075415408967561e+00 3.21703e-11 1.06927e-09 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -5.752994370578007e-01 -5.752994369704000e-01 8.74008e-11 2.45488e-10 2 -8.351592357994011e-01 -8.351592357750902e-01 2.43109e-11 1.54836e-10 3 -3.597880529690473e-02 -3.597880530249596e-02 5.59123e-12 7.29435e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -6.314697104721905e-01 -6.314697104485772e-01 2.36132e-11 1.80452e-09 * 2 3.076680054182355e-01 3.076680054063780e-01 1.18575e-11 2.17025e-10 3 -2.398328597632707e-01 -2.398328597758826e-01 1.26119e-11 1.42101e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 2.897956335754571e+00 2.897956335738850e+00 1.57208e-11 1.23408e-08 * 2 -7.542318155621308e-01 -7.542318156228013e-01 6.06705e-11 3.67686e-10 3 1.976143108505893e+00 1.976143108498843e+00 7.04925e-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 4.366733584264017e-01 4.366733584163119e-01 1.00898e-11 6.90236e-11 2 1.427873909135099e+00 1.427873909113032e+00 2.20670e-11 3.68854e-11 3 1.879803757152445e+00 1.879803757132799e+00 1.96463e-11 1.01969e-10 ----------------------------------------------------------------------------------------------------- 2 Pt 1 2.392592396933231e+00 2.392592396920764e+00 1.24665e-11 6.53618e-10 2 -7.370503366004926e-01 -7.370503365851211e-01 1.53715e-11 4.22932e-10 3 -1.636397930613495e+00 -1.636397930630151e+00 1.66560e-11 3.60834e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -1.335091339776183e+00 -1.335091339809413e+00 3.32299e-11 6.66682e-10 2 -7.569111609148321e-01 -7.569111609396226e-01 2.47905e-11 6.19286e-11 3 -1.026072595953883e+00 -1.026072595958423e+00 4.53948e-12 1.07202e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.795840822180941e+00 -1.795840822211872e+00 3.09306e-11 6.59732e-11 2 -5.166240291079528e-01 -5.166240290292651e-01 7.86877e-11 2.69121e-09 * 3 -2.238575347284679e+00 -2.238575347390304e+00 1.05625e-10 2.65842e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 2.345462307052706e-02 2.345462306750776e-02 3.01931e-12 3.80510e-11 2 7.634864585003270e-01 7.634864584910246e-01 9.30245e-12 2.79284e-10 3 6.816441038215656e-01 6.816441038635492e-01 4.19836e-11 2.62878e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -5.073059827327341e-01 -5.073059826752517e-01 5.74824e-11 2.09029e-10 2 -5.833845773263937e-01 -5.833845774105095e-01 8.41158e-11 1.56199e-10 3 1.065612968271143e+00 1.065612968239341e+00 3.18017e-11 7.57442e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.146218880938183e+00 -1.146218880935845e+00 2.33769e-12 1.12771e-10 2 1.373270576062668e+00 1.373270576106841e+00 4.41729e-11 2.92586e-10 3 -4.074021121804856e-01 -4.074021122274978e-01 4.70123e-11 5.44255e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 2.786316636779459e+00 2.786316636756712e+00 2.27467e-11 4.32765e-10 2 -1.885376643314302e-01 -1.885376643644862e-01 3.30559e-11 6.60576e-10 3 -4.214487398646138e+00 -4.214487398645288e+00 8.49987e-13 1.22888e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 8.273236678243540e-01 8.273236677949248e-01 2.94291e-11 1.65783e-10 2 2.968199199113274e-01 2.968199198238423e-01 8.74852e-11 2.62242e-10 3 2.626301393272564e+00 2.626301393230044e+00 4.25202e-11 1.30449e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -1.257613970353691e-01 -1.257613970332351e-01 2.13399e-12 1.39394e-10 2 -7.635427475178577e-01 -7.635427475185539e-01 6.96221e-13 4.43852e-11 3 8.604457300787500e-01 8.604457300798584e-01 1.10834e-12 3.31395e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -1.207993537918888e+00 -1.207993538006843e+00 8.79554e-11 2.76445e-10 2 1.844270025129580e+00 1.844270025139206e+00 9.62652e-12 4.28762e-09 * 3 -2.075891059977311e-01 -2.075891060272723e-01 2.95411e-11 2.99554e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 9.613273181094122e-01 9.613273181091769e-01 2.35256e-13 1.97270e-11 2 -7.995220465685230e-01 -7.995220465415237e-01 2.69993e-11 1.88677e-10 3 -6.114633075988098e-01 -6.114633076140465e-01 1.52367e-11 2.88326e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -2.324153728028214e+00 -2.324153728055044e+00 2.68296e-11 1.98753e-10 2 -7.866636647112745e-01 -7.866636644989785e-01 2.12296e-10 6.73071e-10 3 -1.110431242180323e+00 -1.110431242165402e+00 1.49210e-11 8.05063e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -3.917745277324322e-01 -3.917745277410877e-01 8.65552e-12 5.72048e-11 2 -1.314818049854735e+00 -1.314818049877044e+00 2.23086e-11 2.23345e-10 3 1.307645545252513e+00 1.307645545257258e+00 4.74554e-12 1.40847e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.500443383459408e+00 2.500443383461060e+00 1.65290e-12 2.24451e-09 * 2 1.811690817903759e+00 1.811690817886707e+00 1.70515e-11 7.55426e-10 3 8.626807992939358e-01 8.626807992589157e-01 3.50201e-11 1.66140e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -1.315581729661747e+00 -1.315581729618474e+00 4.32736e-11 4.64647e-10 2 -4.820960866020549e-02 -4.820960862684390e-02 3.33616e-11 1.53469e-10 3 -1.636356465791553e+00 -1.636356465721733e+00 6.98201e-11 2.45796e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 2.470725046807329e-01 2.470725046870621e-01 6.32913e-12 8.01786e-10 2 2.497423620973132e-01 2.497423620788300e-01 1.84832e-11 1.61570e-09 3 1.186855637049302e-01 1.186855637638343e-01 5.89041e-11 2.18696e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -6.149955717662026e-01 -6.149955718500849e-01 8.38823e-11 1.70233e-09 2 1.274039184967204e+00 1.274039184970367e+00 3.16258e-12 3.66818e-09 * 3 3.745544424207647e+00 3.745544424214890e+00 7.24265e-12 3.12969e-09 * ----------------------------------------------------------------------------------------------------- 19 Pt 1 1.370086164479620e-01 1.370086164384410e-01 9.52100e-12 2.45006e-10 2 4.464090644390558e-01 4.464090644037939e-01 3.52620e-11 6.03000e-10 3 -5.428653715351107e-01 -5.428653715314540e-01 3.65674e-12 2.35679e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.115735680643699e+00 1.115735680660147e+00 1.64482e-11 7.76286e-10 2 -1.304972640108043e+00 -1.304972640099744e+00 8.29914e-12 1.66014e-10 3 2.088009066406100e+00 2.088009066311797e+00 9.43032e-11 1.29300e-08 * ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.278344850748798e+00 -2.278344850861746e+00 1.12948e-10 4.93560e-10 2 -1.226205140588124e+00 -1.226205140564017e+00 2.41072e-11 4.00502e-11 3 -1.891897024932857e+00 -1.891897024986400e+00 5.35434e-11 3.58089e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -6.289629442378756e-01 -6.289629442034668e-01 3.44088e-11 2.59946e-10 2 -3.824046235451579e-02 -3.824046238287186e-02 2.83561e-11 6.67146e-11 3 1.244268315180022e-01 1.244268315384872e-01 2.04850e-11 3.12058e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 3.247203188776745e+00 3.247203188720797e+00 5.59486e-11 2.87650e-10 2 5.565386594790698e-01 5.565386594723837e-01 6.68610e-12 9.92453e-11 3 2.732142902804244e+00 2.732142902886753e+00 8.25096e-11 3.25327e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -4.059712950411480e-01 -4.059712950922113e-01 5.10633e-11 1.02954e-09 2 5.403821379411171e-01 5.403821379366475e-01 4.46965e-12 5.16316e-10 3 -5.978185115335020e-01 -5.978185115239063e-01 9.59566e-12 1.54312e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -4.301052863284054e+00 -4.301052863335806e+00 5.17515e-11 1.94337e-10 2 3.396613989995867e+00 3.396613989995971e+00 1.03917e-13 3.10760e-10 3 -4.772310618773502e+00 -4.772310618742248e+00 3.12541e-11 2.46028e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -3.706771966209538e-02 -3.706771971258650e-02 5.04911e-11 5.38234e-10 2 -4.980596143738305e-01 -4.980596143476645e-01 2.61660e-11 1.08620e-11 3 4.333434175030220e-01 4.333434174755266e-01 2.74954e-11 7.31255e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 4.051272704470016e+00 4.051272704451663e+00 1.83524e-11 2.39562e-10 2 -1.777751499966676e+00 -1.777751499934599e+00 3.20777e-11 6.17413e-10 3 2.935966633568340e+00 2.935966633591359e+00 2.30194e-11 1.57962e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 3.105608188792031e-01 3.105608188437132e-01 3.54899e-11 2.16432e-10 2 -9.818032186852662e-01 -9.818032186774389e-01 7.82729e-12 2.87691e-11 3 -1.611485267680768e+00 -1.611485267651068e+00 2.97005e-11 3.67654e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -7.605759917254106e-01 -7.605759917177362e-01 7.67442e-12 6.35926e-11 2 -3.126913980015529e-01 -3.126913982018690e-01 2.00316e-10 9.29662e-10 3 1.294003026211875e+00 1.294003026196334e+00 1.55409e-11 5.20224e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 7.706758175231716e-01 7.706758175317467e-01 8.57514e-12 1.06534e-10 2 -5.415829325378028e-01 -5.415829325370437e-01 7.59059e-13 1.88128e-10 3 1.408188373841657e+00 1.408188373768090e+00 7.35669e-11 1.96849e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -7.116365827621681e-01 -7.116365827425593e-01 1.96089e-11 1.98740e-10 2 -7.332676969150720e-02 -7.332676958526259e-02 1.06245e-10 6.87859e-10 3 -7.068694884776421e-01 -7.068694884935429e-01 1.59008e-11 9.00492e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 8.066904920812118e-02 8.066904920117685e-02 6.94433e-12 2.99619e-10 2 -7.312395436613728e-01 -7.312395436322048e-01 2.91680e-11 4.52872e-09 * 3 -9.524227477282552e-01 -9.524227477301307e-01 1.87550e-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.