Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2021-02-11 23:37:52) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KoLee_2013_VPdY__MO_046547823135_000 Supported species : Pd V Y 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 = Pd | a0 = 3.889087677001953 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 4.461756132801550e-01 4.461756131343807e-01 1.45774e-10 5.44154e-10 2 -3.065851841179411e-01 -3.065851841332815e-01 1.53405e-11 1.19604e-10 3 -3.438366511999038e-01 -3.438366512469317e-01 4.70280e-11 4.04490e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -1.921794152663554e-01 -1.921794153028215e-01 3.64661e-11 8.01825e-10 2 7.111043672861029e-01 7.111043672824648e-01 3.63809e-12 1.95748e-10 3 3.550733922078166e-02 3.550733925020537e-02 2.94237e-11 4.01752e-11 ----------------------------------------------------------------------------------------------------- 3 Pd 1 1.205360117948765e+00 1.205360117956606e+00 7.84062e-12 1.82365e-10 2 -5.436819860813678e-01 -5.436819860590664e-01 2.23014e-11 2.09263e-10 3 4.549998030222836e-01 4.549998030466171e-01 2.43335e-11 3.25866e-10 ----------------------------------------------------------------------------------------------------- 4 Pd 1 2.102014963251922e-01 2.102014963252745e-01 8.23230e-14 2.36160e-10 2 1.153824458574075e+00 1.153824458573424e+00 6.51479e-13 1.10969e-10 3 6.975290879319908e-01 6.975290879086377e-01 2.33531e-11 4.42784e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -1.060408165456906e-01 -1.060408165502250e-01 4.53446e-12 1.88822e-10 2 3.504107813237257e-01 3.504107813220643e-01 1.66134e-12 1.92039e-10 3 4.879914767555184e-01 4.879914767805223e-01 2.50039e-11 2.58282e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -9.709529969878847e-02 -9.709529971306047e-02 1.42720e-11 4.39056e-09 * 2 5.121667963332117e-01 5.121667963310067e-01 2.20501e-12 3.35480e-09 * 3 5.255579663292682e-01 5.255579663310275e-01 1.75926e-12 3.74019e-09 * ----------------------------------------------------------------------------------------------------- 7 Pd 1 -5.060432679999008e-01 -5.060432679793614e-01 2.05395e-11 7.34270e-11 2 -3.541482462016831e+00 -3.541482462012434e+00 4.39648e-12 2.02560e-10 3 -3.866447030976050e+00 -3.866447030986284e+00 1.02340e-11 1.02916e-09 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -1.957848552290448e+00 -1.957848552362965e+00 7.25175e-11 1.51985e-10 2 -2.694121048853672e+00 -2.694121048860742e+00 7.06990e-12 1.54739e-10 3 -9.896679888543409e-01 -9.896679888383265e-01 1.60144e-11 6.43899e-11 ----------------------------------------------------------------------------------------------------- 9 Pd 1 2.932291446718837e-01 2.932291445813451e-01 9.05386e-11 1.44346e-08 * 2 -1.312120560167922e+00 -1.312120560191789e+00 2.38674e-11 4.29087e-10 3 -6.725232788661408e-01 -6.725232788658426e-01 2.98206e-13 5.13048e-11 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -1.049945796379862e+00 -1.049945796380096e+00 2.34479e-13 1.63334e-10 2 4.643730947725332e-01 4.643730947437499e-01 2.87833e-11 1.73649e-10 3 -1.148049124577081e+00 -1.148049124571863e+00 5.21805e-12 6.32467e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -6.340277431088367e-01 -6.340277431639979e-01 5.51612e-11 1.64057e-10 2 -9.825903588560589e-01 -9.825903588524292e-01 3.62976e-12 7.06988e-11 3 -3.564575107029868e-01 -3.564575107294754e-01 2.64886e-11 8.81854e-11 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -4.045935726811487e-01 -4.045935726850281e-01 3.87940e-12 2.57635e-10 2 1.170887631928048e+00 1.170887631925722e+00 2.32592e-12 2.30115e-10 3 3.718853417448358e-01 3.718853417771826e-01 3.23468e-11 7.97459e-11 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -2.126185917696933e+00 -2.126185917635420e+00 6.15135e-11 3.75009e-10 2 -2.110715256544402e+00 -2.110715256578792e+00 3.43898e-11 3.56085e-10 3 -4.244038115212769e+00 -4.244038115270347e+00 5.75779e-11 3.83693e-11 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -2.410403394679912e-01 -2.410403395168213e-01 4.88301e-11 7.92600e-11 2 8.996244269128791e-01 8.996244269126114e-01 2.67786e-13 4.91878e-11 3 2.812721024598048e-01 2.812721024865023e-01 2.66974e-11 2.66626e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 4.697038264987814e+00 4.697038264985809e+00 2.00462e-12 8.64161e-10 2 -2.694285484917922e+00 -2.694285484960340e+00 4.24181e-11 8.33961e-10 3 1.163276538473987e+00 1.163276538559876e+00 8.58882e-11 9.97522e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 8.284785097491522e-01 8.284785097629096e-01 1.37574e-11 1.18812e-10 2 3.128350728012357e+00 3.128350727995508e+00 1.68492e-11 3.42304e-11 3 8.983757398106769e-01 8.983757398224506e-01 1.17737e-11 1.45082e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 -4.061449495273620e-01 -4.061449495181398e-01 9.22218e-12 2.33209e-10 2 -5.012973710214998e-01 -5.012973710142600e-01 7.23988e-12 2.25716e-09 * 3 -9.846937049887212e-01 -9.846937049539070e-01 3.48143e-11 3.64523e-11 ----------------------------------------------------------------------------------------------------- 18 Pd 1 6.886332836382196e-01 6.886332836966736e-01 5.84540e-11 6.01329e-10 2 1.717980274504265e+00 1.717980274486744e+00 1.75209e-11 2.49623e-10 3 3.758366081149081e-01 3.758366081101464e-01 4.76169e-12 1.11127e-10 ----------------------------------------------------------------------------------------------------- 19 Pd 1 1.187025206991877e+00 1.187025207060611e+00 6.87344e-11 8.31078e-09 * 2 -7.673652960642343e-01 -7.673652960575468e-01 6.68754e-12 1.39668e-10 3 8.898252781512228e-02 8.898252781122633e-02 3.89595e-12 1.10100e-08 * ----------------------------------------------------------------------------------------------------- 20 Pd 1 -6.439151146062233e-01 -6.439151146233233e-01 1.71000e-11 8.07389e-09 * 2 1.644804976140567e+00 1.644804976142401e+00 1.83409e-12 4.88125e-09 * 3 4.139081935641495e-01 4.139081935445916e-01 1.95579e-11 7.88629e-11 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -7.509462655446028e-01 -7.509462655716442e-01 2.70415e-11 6.93866e-10 2 1.914157638921206e-01 1.914157639399759e-01 4.78553e-11 1.21860e-10 3 -7.665984468058666e-02 -7.665984466038572e-02 2.02009e-11 1.03518e-09 ----------------------------------------------------------------------------------------------------- 22 Pd 1 6.918343989011686e-01 6.918343989184517e-01 1.72831e-11 1.00395e-10 2 4.784036919723823e+00 4.784036919725093e+00 1.27010e-12 7.62004e-11 3 4.082974853005625e+00 4.082974853024163e+00 1.85372e-11 7.84306e-11 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -6.178851803982489e-01 -6.178851803928304e-01 5.41855e-12 2.04712e-10 2 4.545781221965018e-01 4.545781221919091e-01 4.59277e-12 7.13857e-11 3 -5.076688616718046e-01 -5.076688617205473e-01 4.87427e-11 1.29674e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 1.433003154089156e-01 1.433003154224706e-01 1.35550e-11 1.36977e-10 2 2.473656442825513e-01 2.473656440971105e-01 1.85441e-10 1.55461e-11 3 -9.575779109891047e-01 -9.575779109391377e-01 4.99670e-11 1.07384e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -5.620478966238751e-01 -5.620478966220597e-01 1.81544e-12 2.13996e-10 2 -9.335156749934743e-01 -9.335156750676969e-01 7.42226e-11 1.19046e-10 3 8.576839137029507e-01 8.576839136690967e-01 3.38540e-11 1.83862e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -1.184233637043574e+00 -1.184233637070548e+00 2.69738e-11 1.18558e-09 2 1.389424579130415e+00 1.389424579110859e+00 1.95568e-11 8.84295e-11 3 -3.780765060439826e-01 -3.780765061241896e-01 8.02070e-11 1.18725e-09 ----------------------------------------------------------------------------------------------------- 27 Pd 1 2.467644833878074e+00 2.467644833877589e+00 4.85390e-13 3.92699e-10 2 -4.791687072639887e+00 -4.791687072632071e+00 7.81597e-12 8.57376e-11 3 6.649094479497223e-01 6.649094479878859e-01 3.81636e-11 1.08170e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 -2.212638662636141e+00 -2.212638662651893e+00 1.57518e-11 1.82041e-11 2 2.598812565242913e+00 2.598812565231686e+00 1.12275e-11 6.82196e-09 * 3 -7.341921485583799e-01 -7.341921485408448e-01 1.75351e-11 2.67975e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -4.499720067959541e-01 -4.499720068828602e-01 8.69061e-11 2.69414e-10 2 -1.415212249414398e+00 -1.415212249412594e+00 1.80411e-12 2.37760e-10 3 2.311021018016041e+00 2.311021017947376e+00 6.86655e-11 4.53688e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 3.030400346184579e-01 3.030400346158178e-01 2.64011e-12 1.39314e-10 2 1.042445870666523e+00 1.042445870562463e+00 1.04060e-10 2.01780e-10 3 1.360850699173216e+00 1.360850699144774e+00 2.84417e-11 3.68998e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 1.724516367774133e-01 1.724516367998922e-01 2.24789e-11 1.26017e-10 2 -7.012033698722684e-01 -7.012033698742716e-01 2.00318e-12 8.86735e-12 3 -4.107142734587476e-01 -4.107142734623315e-01 3.58386e-12 1.99278e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 8.083715771348469e-01 8.083715770591319e-01 7.57150e-11 2.77534e-10 2 8.342563746392626e-01 8.342563746622765e-01 2.30139e-11 3.10164e-10 3 5.980402936897166e-01 5.980402936302514e-01 5.94652e-11 3.56862e-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 = 2, direction = 3: |F_model - F_numer| error = ----------------------- = 8.28665e-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 = V | a0 = 3.827533721923828 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 7.096563440339612e-01 7.096563440315899e-01 2.37121e-12 7.94347e-11 2 5.862573853596382e-01 5.862573853999702e-01 4.03320e-11 1.23900e-10 3 6.041895442582755e-01 6.041895442547206e-01 3.55493e-12 8.27726e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.928829923546054e-01 -1.928829923497828e-01 4.82261e-12 2.30388e-11 2 -8.630399392690744e-02 -8.630399392503570e-02 1.87174e-12 4.29185e-11 3 1.223041490364373e+00 1.223041490352383e+00 1.19900e-11 1.82734e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 3.421621715194294e-02 3.421621714616369e-02 5.77925e-12 4.53029e-11 2 9.703836931956404e-01 9.703836932024431e-01 6.80267e-12 7.65573e-11 3 -3.166843275165058e-01 -3.166843275128332e-01 3.67262e-12 3.05126e-11 ----------------------------------------------------------------------------------------------------- 4 V 1 5.502620453734665e-01 5.502620453727453e-01 7.21201e-13 2.17415e-11 2 -3.657466115455392e-01 -3.657466115338157e-01 1.17235e-11 1.61701e-10 3 7.365745743898741e-02 7.365745741469579e-02 2.42916e-11 9.85087e-11 ----------------------------------------------------------------------------------------------------- 5 V 1 -5.962516631415604e-02 -5.962516635946874e-02 4.53127e-11 1.01853e-10 2 5.592086429703632e-01 5.592086429808085e-01 1.04453e-11 2.89857e-10 3 4.265344982166039e-01 4.265344982189134e-01 2.30949e-12 1.09684e-10 ----------------------------------------------------------------------------------------------------- 6 V 1 -6.101642990631884e-01 -6.101642990419737e-01 2.12147e-11 1.83019e-10 2 1.220711813629731e-02 1.220711811445362e-02 2.18437e-11 1.43678e-09 * 3 4.676331191985135e-01 4.676331192159687e-01 1.74552e-11 1.05872e-10 ----------------------------------------------------------------------------------------------------- 7 V 1 -8.713653208387499e-02 -8.713653208228433e-02 1.59066e-12 1.18918e-10 2 1.825975573537560e-01 1.825975573586851e-01 4.92911e-12 1.32778e-09 * 3 9.169911705323679e-03 9.169911705439083e-03 1.15404e-13 1.70822e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 -1.008622099455492e+00 -1.008622099455869e+00 3.77032e-13 1.07785e-10 2 8.354622985167909e-01 8.354622985022390e-01 1.45519e-11 1.87652e-10 3 -2.389217200765829e-01 -2.389217200767986e-01 2.15633e-13 1.56387e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 7.435051837490393e-01 7.435051837632507e-01 1.42114e-11 4.95578e-11 2 2.292451665068740e-01 2.292451664964173e-01 1.04567e-11 3.23850e-11 3 4.010072956488412e-01 4.010072956492102e-01 3.69038e-13 1.87697e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 -1.773277347079031e-01 -1.773277347075890e-01 3.14054e-13 1.57478e-11 2 -8.039892727492222e-01 -8.039892727676636e-01 1.84415e-11 1.34521e-10 3 7.039840129729958e-01 7.039840129906701e-01 1.76743e-11 5.56147e-10 ----------------------------------------------------------------------------------------------------- 11 V 1 -1.035096142607110e+00 -1.035096142613947e+00 6.83675e-12 1.50796e-10 2 -3.293070439356468e-01 -3.293070439203405e-01 1.53063e-11 2.87424e-11 3 -1.187078121293358e+00 -1.187078121351409e+00 5.80509e-11 6.81093e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 7.443314070752270e-01 7.443314071021127e-01 2.68856e-11 1.05916e-10 2 -7.309563092497402e-01 -7.309563092638831e-01 1.41429e-11 1.06546e-10 3 -1.318355681779734e-01 -1.318355681635749e-01 1.43985e-11 4.79816e-10 ----------------------------------------------------------------------------------------------------- 13 V 1 5.408419544562935e-02 5.408419551906769e-02 7.34383e-11 8.51351e-10 2 -2.151580300558820e-01 -2.151580300387361e-01 1.71459e-11 6.21077e-09 * 3 6.209685482025258e-01 6.209685481998659e-01 2.65987e-12 3.17651e-10 ----------------------------------------------------------------------------------------------------- 14 V 1 -2.994263237686212e-02 -2.994263237248313e-02 4.37899e-12 1.30087e-10 2 -6.314303729564937e-01 -6.314303729564535e-01 4.01901e-14 3.78401e-10 3 1.005302501068725e-01 1.005302501146292e-01 7.75668e-12 5.00339e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 -1.156563476431326e-01 -1.156563476204267e-01 2.27059e-11 4.01855e-10 2 1.085883741245843e-01 1.085883741775254e-01 5.29411e-11 2.04725e-10 3 -2.906444646726132e-01 -2.906444646493434e-01 2.32698e-11 3.83436e-10 ----------------------------------------------------------------------------------------------------- 16 V 1 -2.528266224218344e-01 -2.528266224467455e-01 2.49111e-11 1.24365e-10 2 2.106978917266315e-01 2.106978917132900e-01 1.33415e-11 6.10411e-11 3 3.418900723455816e-01 3.418900723161970e-01 2.93846e-11 1.13367e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 6.374428798367588e-01 6.374428798348670e-01 1.89182e-12 4.55062e-11 2 6.058436766504700e-01 6.058436766477435e-01 2.72649e-12 1.12058e-10 3 -5.615506763903963e-02 -5.615506763223359e-02 6.80603e-12 7.18019e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 -7.939954770653184e-01 -7.939954771098013e-01 4.44830e-11 1.80352e-11 2 -1.583868722141682e+00 -1.583868722212787e+00 7.11042e-11 7.19294e-11 3 -1.234560299968389e+00 -1.234560299939761e+00 2.86280e-11 1.51330e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -9.138839506350123e-02 -9.138839506783238e-02 4.33115e-12 3.36813e-10 2 5.860894618352680e-01 5.860894618675608e-01 3.22928e-11 4.70636e-10 3 -6.030021691010091e-01 -6.030021691090385e-01 8.02935e-12 6.70290e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 2.439339062594099e-01 2.439339062389413e-01 2.04686e-11 3.32641e-11 2 -1.512257768577320e-01 -1.512257769203211e-01 6.25891e-11 1.33973e-09 * 3 -4.592038423951257e-01 -4.592038423923877e-01 2.73803e-12 6.79456e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 1.102849063373206e-01 1.102849063205584e-01 1.67621e-11 3.62732e-11 2 5.767560572181936e-01 5.767560572035684e-01 1.46252e-11 1.54117e-10 3 4.552316293598702e-01 4.552316293736253e-01 1.37551e-11 2.23914e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 -6.719232191115765e-01 -6.719232191102152e-01 1.36124e-12 3.31074e-10 2 -4.566714168563324e-01 -4.566714168500380e-01 6.29441e-12 2.03280e-11 3 3.262066944959647e-01 3.262066944980526e-01 2.08783e-12 2.04083e-10 ----------------------------------------------------------------------------------------------------- 23 V 1 -5.563774332195288e-01 -5.563774331915863e-01 2.79425e-11 1.46055e-10 2 6.067943486125614e-01 6.067943485944572e-01 1.81042e-11 1.31159e-10 3 -5.654575737992951e-01 -5.654575737845172e-01 1.47778e-11 1.51507e-10 ----------------------------------------------------------------------------------------------------- 24 V 1 8.804604239692165e-01 8.804604239776468e-01 8.43026e-12 7.36689e-10 2 -3.339040916323397e-01 -3.339040916503828e-01 1.80431e-11 1.35469e-11 3 -1.324921498718189e-01 -1.324921498891861e-01 1.73672e-11 9.47216e-11 ----------------------------------------------------------------------------------------------------- 25 V 1 7.037211485899091e-01 7.037211486084295e-01 1.85204e-11 5.30752e-11 2 3.199596170407476e-01 3.199596170600467e-01 1.92991e-11 1.01812e-10 3 1.630689633765005e-01 1.630689633842919e-01 7.79135e-12 1.68919e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -4.185948318892802e-01 -4.185948319220328e-01 3.27526e-11 1.01570e-10 2 -8.476901096979710e-02 -8.476901096643794e-02 3.35916e-12 6.29632e-11 3 -2.128008476438367e-01 -2.128008476468785e-01 3.04179e-12 5.30687e-11 ----------------------------------------------------------------------------------------------------- 27 V 1 -8.442987459591544e-01 -8.442987459443088e-01 1.48457e-11 3.95732e-10 2 6.210467476206781e-01 6.210467476305331e-01 9.85501e-12 3.68895e-10 3 8.279310909459923e-01 8.279310909447264e-01 1.26588e-12 2.21271e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 6.813760286739808e-01 6.813760286723698e-01 1.61104e-12 3.01134e-10 2 -7.840223763276162e-01 -7.840223763341990e-01 6.58285e-12 1.35123e-10 3 -7.296917931361450e-01 -7.296917930959833e-01 4.01617e-11 4.98450e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 1.623970450002815e+00 1.623970449995412e+00 7.40297e-12 8.73104e-11 2 4.722464508573174e-01 4.722464508698629e-01 1.25456e-11 3.28731e-10 3 4.736922972234422e-01 4.736922971558964e-01 6.75459e-11 8.98846e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -4.492160469625988e-01 -4.492160469424251e-01 2.01738e-11 7.50796e-10 2 -5.405505674210032e-01 -5.405505674107574e-01 1.02458e-11 3.58821e-11 3 1.537801228433342e-01 1.537801228095945e-01 3.37397e-11 1.92779e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -5.671931329990921e-01 -5.671931329370574e-01 6.20347e-11 6.77847e-11 2 -8.011821986488016e-02 -8.011821983699718e-02 2.78830e-11 3.91764e-11 3 -5.897814533254684e-01 -5.897814533221519e-01 3.31646e-12 1.34436e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 2.450227147995338e-01 2.450227148039767e-01 4.44295e-12 2.53432e-10 2 -3.053626712349974e-01 -3.053626712725865e-01 3.75891e-11 3.40542e-10 3 -6.242076000868375e-01 -6.242076000796962e-01 7.14129e-12 7.99858e-11 ----------------------------------------------------------------------------------------------------- * 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 = 13, direction = 1: |F_model - F_numer| error = ----------------------- = 1.35785e-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. MONOATOMIC STRUCTURE -- Species = Y | a0 = 5.117243766784668 | (Configuration in file "config-Y.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Y 1 -3.619184022360782e-01 -3.619184022387412e-01 2.66298e-12 2.25364e-10 2 -2.384078099042597e-01 -2.384078098903120e-01 1.39478e-11 2.31075e-11 3 -1.839170895505571e-01 -1.839170895496683e-01 8.88706e-13 2.91752e-11 ----------------------------------------------------------------------------------------------------- 2 Y 1 -5.908583824694522e-02 -5.908583822607744e-02 2.08678e-11 6.40917e-10 2 4.513799200935981e-01 4.513799200930000e-01 5.98077e-13 3.14065e-11 3 -2.591918294599527e-02 -2.591918293511524e-02 1.08800e-11 1.22513e-10 ----------------------------------------------------------------------------------------------------- 3 Y 1 -5.686240555844883e-01 -5.686240555821421e-01 2.34612e-12 2.38127e-10 2 -3.433488133059073e-01 -3.433488133106251e-01 4.71773e-12 8.50851e-11 3 -2.681106440683195e-01 -2.681106440745822e-01 6.26271e-12 1.48868e-10 ----------------------------------------------------------------------------------------------------- 4 Y 1 3.824856937906047e-01 3.824856937838627e-01 6.74205e-12 6.76794e-11 2 -1.849161539430681e-01 -1.849161539500656e-01 6.99746e-12 1.70476e-10 3 1.832871269244762e-01 1.832871269300117e-01 5.53552e-12 1.01051e-10 ----------------------------------------------------------------------------------------------------- 5 Y 1 1.960624736454958e-01 1.960624736451628e-01 3.32984e-13 9.06711e-11 2 -1.549834049499445e-01 -1.549834049343962e-01 1.55483e-11 1.36273e-10 3 -9.135903977085473e-02 -9.135903978161587e-02 1.07611e-11 1.01009e-10 ----------------------------------------------------------------------------------------------------- 6 Y 1 9.951482780845484e-02 9.951482785231913e-02 4.38643e-11 1.13469e-10 2 -1.543409318005338e-01 -1.543409318071651e-01 6.63136e-12 1.35497e-10 3 -1.245677838965499e-01 -1.245677839272888e-01 3.07389e-11 1.03365e-09 ----------------------------------------------------------------------------------------------------- 7 Y 1 2.414634776093252e-01 2.414634776036518e-01 5.67341e-12 8.59071e-11 2 -2.485784109405737e-01 -2.485784109290937e-01 1.14800e-11 1.54249e-09 * 3 -3.801438974456646e-01 -3.801438974496707e-01 4.00607e-12 1.13841e-10 ----------------------------------------------------------------------------------------------------- 8 Y 1 2.178318506817774e-01 2.178318506652258e-01 1.65516e-11 2.26068e-10 2 -8.468992617899720e-01 -8.468992617986711e-01 8.69915e-12 2.00099e-10 3 -3.671814605516870e-01 -3.671814605311393e-01 2.05478e-11 1.83072e-10 ----------------------------------------------------------------------------------------------------- 9 Y 1 -2.536376618077605e-01 -2.536376618136230e-01 5.86248e-12 5.39981e-10 2 -3.125199188477093e-01 -3.125199188417289e-01 5.98044e-12 2.45916e-10 3 -1.251137211093407e-01 -1.251137211265950e-01 1.72543e-11 3.41124e-10 ----------------------------------------------------------------------------------------------------- 10 Y 1 2.267717641436840e-01 2.267717641522099e-01 8.52587e-12 4.07563e-11 2 8.931191367482148e-02 8.931191367893769e-02 4.11621e-12 1.09380e-10 3 3.451113809640269e-02 3.451113811874779e-02 2.23451e-11 3.76385e-10 ----------------------------------------------------------------------------------------------------- 11 Y 1 -7.971085348090459e-01 -7.971085348187004e-01 9.65450e-12 6.44754e-10 2 7.162214888755853e-01 7.162214888582684e-01 1.73169e-11 7.26664e-10 3 -5.225178870856083e-01 -5.225178870776274e-01 7.98095e-12 5.93656e-11 ----------------------------------------------------------------------------------------------------- 12 Y 1 -2.037453827081940e-01 -2.037453827090243e-01 8.30253e-13 1.38441e-10 2 2.398003653226921e-01 2.398003653235911e-01 8.99031e-13 7.10014e-11 3 1.228137820715744e-01 1.228137820780161e-01 6.44169e-12 6.79431e-11 ----------------------------------------------------------------------------------------------------- 13 Y 1 1.449096081493408e-01 1.449096081506468e-01 1.30596e-12 1.09986e-10 2 1.275185421054870e-01 1.275185421225107e-01 1.70237e-11 1.72652e-10 3 1.274779587373570e-01 1.274779587169494e-01 2.04076e-11 1.49651e-10 ----------------------------------------------------------------------------------------------------- 14 Y 1 5.831543016866356e-01 5.831543016940204e-01 7.38476e-12 2.46924e-10 2 1.475521592686375e-01 1.475521592599600e-01 8.67756e-12 3.69997e-10 3 -5.891034254386847e-01 -5.891034254305195e-01 8.16514e-12 1.29730e-09 * ----------------------------------------------------------------------------------------------------- 15 Y 1 -4.664132531375401e-02 -4.664132530638836e-02 7.36564e-12 1.59529e-10 2 1.887653567924445e-01 1.887653567797438e-01 1.27008e-11 1.27649e-09 * 3 5.865580767968218e-02 5.865580773031999e-02 5.06378e-11 1.72458e-10 ----------------------------------------------------------------------------------------------------- 16 Y 1 -4.499009764917700e-01 -4.499009764918973e-01 1.27287e-13 1.80900e-11 2 -5.490073067966410e-02 -5.490073067953186e-02 1.32248e-13 7.57575e-11 3 6.061776172448717e-01 6.061776172345960e-01 1.02758e-11 2.81335e-10 ----------------------------------------------------------------------------------------------------- 17 Y 1 -4.804419992293477e-02 -4.804419995759445e-02 3.46597e-11 7.87216e-11 2 1.939438855717545e-02 1.939438855430662e-02 2.86883e-12 9.18456e-11 3 -9.590694495082254e-02 -9.590694495422351e-02 3.40097e-12 1.39869e-10 ----------------------------------------------------------------------------------------------------- 18 Y 1 -1.018938024216766e+00 -1.018938024233874e+00 1.71081e-11 2.21765e-10 2 1.710513979308704e-01 1.710513978529346e-01 7.79358e-11 1.69940e-09 * 3 3.249243311783019e-01 3.249243311935450e-01 1.52431e-11 7.97961e-10 ----------------------------------------------------------------------------------------------------- 19 Y 1 -2.199719733392683e-02 -2.199719732412328e-02 9.80355e-12 3.46768e-11 2 -1.304983535564199e-01 -1.304983535311602e-01 2.52597e-11 7.17639e-11 3 1.153889690026594e-01 1.153889690073308e-01 4.67142e-12 1.62667e-10 ----------------------------------------------------------------------------------------------------- 20 Y 1 1.506071096952805e-01 1.506071096943819e-01 8.98559e-13 1.21784e-09 * 2 1.490956991488147e-01 1.490956991759994e-01 2.71847e-11 2.54538e-10 3 9.690151719334142e-02 9.690151719763418e-02 4.29276e-12 6.64471e-10 ----------------------------------------------------------------------------------------------------- 21 Y 1 6.678686961896265e-01 6.678686962213869e-01 3.17604e-11 5.28412e-10 2 -1.487181487106075e-01 -1.487181486941060e-01 1.65015e-11 7.01682e-10 3 5.902083299763363e-01 5.902083299590933e-01 1.72430e-11 1.60235e-10 ----------------------------------------------------------------------------------------------------- 22 Y 1 3.409576557614215e-02 3.409576561752811e-02 4.13860e-11 1.20362e-10 2 2.758052625860314e-01 2.758052625897267e-01 3.69527e-12 1.02304e-10 3 5.667083549595476e-01 5.667083549367958e-01 2.27518e-11 6.04277e-10 ----------------------------------------------------------------------------------------------------- 23 Y 1 -1.099563947331485e-02 -1.099563947639883e-02 3.08398e-12 1.01223e-10 2 6.214305935125026e-02 6.214305934241324e-02 8.83702e-12 2.84432e-10 3 3.658349700982916e-02 3.658349702890004e-02 1.90709e-11 2.60612e-11 ----------------------------------------------------------------------------------------------------- 24 Y 1 -2.546743645821485e-02 -2.546743643833186e-02 1.98830e-11 1.85309e-09 * 2 -4.002165027932909e-01 -4.002165027804228e-01 1.28682e-11 1.65401e-10 3 -4.935287839993978e-01 -4.935287839797230e-01 1.96748e-11 1.52050e-09 * ----------------------------------------------------------------------------------------------------- 25 Y 1 -6.692638616820547e-02 -6.692638616291552e-02 5.28995e-12 3.75212e-10 2 -4.978720955331642e-01 -4.978720956131540e-01 7.99898e-11 2.46342e-10 3 -2.505443031301233e-01 -2.505443031356253e-01 5.50204e-12 2.48528e-10 ----------------------------------------------------------------------------------------------------- 26 Y 1 5.310995900373818e-01 5.310995900106648e-01 2.67171e-11 2.01314e-10 2 -3.999788455350358e-02 -3.999788454515832e-02 8.34526e-12 7.27423e-11 3 8.205859067585496e-02 8.205859059816793e-02 7.76870e-11 2.10595e-10 ----------------------------------------------------------------------------------------------------- 27 Y 1 -4.519725940371912e-02 -4.519725941338192e-02 9.66281e-12 1.95057e-10 2 -2.340615244056417e-02 -2.340615246257992e-02 2.20157e-11 1.11851e-09 3 -2.788998746149400e-01 -2.788998745880991e-01 2.68410e-11 9.37069e-11 ----------------------------------------------------------------------------------------------------- 28 Y 1 -2.054967081297235e-01 -2.054967081179989e-01 1.17246e-11 2.98996e-11 2 2.241138632284726e-01 2.241138632368972e-01 8.42462e-12 3.63306e-10 3 3.154702567051864e-01 3.154702567387652e-01 3.35788e-11 1.63336e-10 ----------------------------------------------------------------------------------------------------- 29 Y 1 5.528695513518173e-01 5.528695513226266e-01 2.91906e-11 1.57347e-09 * 2 8.661256733294669e-01 8.661256733427347e-01 1.32678e-11 6.65598e-10 3 5.667120825188844e-01 5.667120825025491e-01 1.63353e-11 1.91601e-10 ----------------------------------------------------------------------------------------------------- 30 Y 1 6.069758639829403e-02 6.069758640265301e-02 4.35898e-12 3.65508e-10 2 1.762942931863563e-01 1.762942931774833e-01 8.87307e-12 2.84189e-10 3 -4.333513700124370e-01 -4.333513700076423e-01 4.79472e-12 8.86520e-11 ----------------------------------------------------------------------------------------------------- 31 Y 1 3.533602201917652e-01 3.533602202025394e-01 1.07742e-11 6.03452e-11 2 -4.291679994961208e-01 -4.291679994437036e-01 5.24172e-11 2.87528e-10 3 3.914605919822334e-01 3.914605920170583e-01 3.48249e-11 1.94601e-10 ----------------------------------------------------------------------------------------------------- 32 Y 1 -2.590674886507844e-01 -2.590674886448688e-01 5.91560e-12 6.97275e-11 2 3.041991897935992e-01 3.041991897865254e-01 7.07384e-12 6.27261e-11 3 1.082545661444319e-02 1.082545662668312e-02 1.22399e-11 1.12781e-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 = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 1.21382e-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 = Pd V Y | a0 = 4.209042745181069 | (Configuration in file "config-PdVY.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 1.143454191244774e-01 1.143454191244812e-01 3.71925e-15 8.50528e-12 2 -1.844971417173542e-01 -1.844971417174687e-01 1.14464e-13 2.05182e-10 3 -1.364468848345028e-01 -1.364468848286731e-01 5.82973e-12 2.90551e-11 ----------------------------------------------------------------------------------------------------- 2 Y 1 8.962210134862229e-01 8.962210134843110e-01 1.91180e-12 1.21557e-10 2 -1.821307802665348e+00 -1.821307802690356e+00 2.50084e-11 1.74504e-10 3 -2.232839230806445e+00 -2.232839230779989e+00 2.64562e-11 1.77072e-11 ----------------------------------------------------------------------------------------------------- 3 V 1 1.155560386472613e+00 1.155560386480038e+00 7.42473e-12 5.46705e-09 * 2 -1.927909439568445e+00 -1.927909439609265e+00 4.08200e-11 2.13515e-10 3 -1.716365710962686e+00 -1.716365710966508e+00 3.82205e-12 1.75209e-10 ----------------------------------------------------------------------------------------------------- 4 Y 1 -1.835724129369846e+00 -1.835724129356664e+00 1.31817e-11 2.12690e-10 2 1.117603740916958e+00 1.117603740973659e+00 5.67009e-11 1.37923e-10 3 9.547920484352644e-01 9.547920483982806e-01 3.69839e-11 3.25679e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 -4.935424097017782e-01 -4.935424097030118e-01 1.23368e-12 7.01325e-10 2 2.634948274114553e-01 2.634948274327522e-01 2.12969e-11 2.06984e-09 * 3 -1.054678088060935e+00 -1.054678088048835e+00 1.21008e-11 7.16809e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -5.723012282129545e-01 -5.723012282134151e-01 4.60632e-13 5.01255e-11 2 4.287999848675134e-01 4.287999848683503e-01 8.36886e-13 3.19821e-11 3 -8.937468642521929e-02 -8.937468641840073e-02 6.81856e-12 3.08989e-11 ----------------------------------------------------------------------------------------------------- 7 Y 1 2.767355176796741e+00 2.767355176789243e+00 7.49800e-12 2.16019e-10 2 -2.553914028425840e+00 -2.553914028388880e+00 3.69598e-11 4.26315e-10 3 -4.746394175988245e-01 -4.746394176037374e-01 4.91290e-12 3.40887e-10 ----------------------------------------------------------------------------------------------------- 8 Y 1 2.134436417655027e+00 2.134436417655658e+00 6.30163e-13 1.42499e-10 2 1.794408416806525e+00 1.794408416837155e+00 3.06299e-11 2.57462e-10 3 -3.050526815864857e+00 -3.050526815850997e+00 1.38591e-11 7.12795e-10 ----------------------------------------------------------------------------------------------------- 9 Y 1 -1.810364909793664e+00 -1.810364909796066e+00 2.40230e-12 1.63527e-11 2 1.284120212616670e+00 1.284120212629209e+00 1.25384e-11 8.20795e-10 3 -1.258691561979042e+00 -1.258691562004907e+00 2.58651e-11 8.09179e-10 ----------------------------------------------------------------------------------------------------- 10 V 1 -1.155826533637498e+00 -1.155826533636233e+00 1.26410e-12 1.23177e-10 2 9.871131909190444e-01 9.871131909172431e-01 1.80123e-12 9.04753e-11 3 4.676392927361890e-01 4.676392927344643e-01 1.72468e-12 7.23324e-11 ----------------------------------------------------------------------------------------------------- 11 V 1 -1.053666829820173e+00 -1.053666829809921e+00 1.02511e-11 1.57341e-10 2 1.764890224373710e+00 1.764890224367528e+00 6.18150e-12 8.69564e-10 3 1.023819843651439e+00 1.023819843646276e+00 5.16343e-12 1.32806e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 1.039231899301562e+00 1.039231899292063e+00 9.49840e-12 1.70459e-10 2 1.963132519719087e-02 1.963132521077437e-02 1.35835e-11 1.68322e-10 3 8.272339648764663e-01 8.272339648680882e-01 8.37808e-12 1.50874e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 2.306355827514607e+00 2.306355827493686e+00 2.09215e-11 8.35793e-10 2 -1.529496962037251e+00 -1.529496962069982e+00 3.27303e-11 1.12343e-09 3 1.378654649895313e+00 1.378654649858234e+00 3.70786e-11 1.51315e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -8.657641942802422e-01 -8.657641942812868e-01 1.04461e-12 8.11928e-11 2 -5.564132237071631e-01 -5.564132237179866e-01 1.08236e-11 7.39553e-12 3 6.015239031398174e-01 6.015239031373671e-01 2.45026e-12 1.35713e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 6.191522811554523e+00 6.191522811502829e+00 5.16938e-11 1.54768e-10 2 -7.010079942653630e+00 -7.010079942585202e+00 6.84279e-11 3.96351e-10 3 -6.828148161541756e-01 -6.828148161545462e-01 3.70592e-13 7.50561e-11 ----------------------------------------------------------------------------------------------------- 16 V 1 -6.100845841041050e+00 -6.100845841013522e+00 2.75273e-11 6.99778e-11 2 8.819016417390532e+00 8.819016417394351e+00 3.81917e-12 9.75092e-10 3 -1.825846531313785e+00 -1.825846531370962e+00 5.71769e-11 8.06955e-11 ----------------------------------------------------------------------------------------------------- 17 Pd 1 4.237760458536060e-01 4.237760458472085e-01 6.39749e-12 1.96955e-10 2 6.216170781430926e-01 6.216170781454009e-01 2.30826e-12 4.72926e-11 3 1.647723569950009e+00 1.647723569945507e+00 4.50218e-12 1.46597e-10 ----------------------------------------------------------------------------------------------------- 18 Y 1 -4.670634817482179e+00 -4.670634817460850e+00 2.13296e-11 2.76063e-10 2 9.052522032471531e-01 9.052522032370488e-01 1.01043e-11 2.83619e-10 3 1.004598454974882e+00 1.004598455050201e+00 7.53193e-11 7.63232e-11 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -1.282835858459007e+00 -1.282835858449867e+00 9.13958e-12 8.14002e-11 2 -3.092254475674360e-01 -3.092254475730497e-01 5.61368e-12 6.74783e-11 3 1.157433204061719e+00 1.157433204068765e+00 7.04570e-12 1.65781e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 4.334770028589003e-01 4.334770028555325e-01 3.36781e-12 9.06930e-11 2 6.658835076826930e-02 6.658835077978280e-02 1.15135e-11 1.34455e-10 3 -6.112306450832746e-01 -6.112306451013159e-01 1.80412e-11 5.91229e-11 ----------------------------------------------------------------------------------------------------- 21 Y 1 9.619541137550321e-01 9.619541137553491e-01 3.16969e-13 6.18778e-11 2 -3.114732920027148e+00 -3.114732920028541e+00 1.39355e-12 1.85998e-10 3 8.195706077416572e-01 8.195706077237843e-01 1.78729e-11 7.24676e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 3.650970773034422e-01 3.650970772952152e-01 8.22692e-12 6.23660e-09 * 2 1.280070101892165e+00 1.280070101914029e+00 2.18643e-11 2.01195e-10 3 1.277231441263807e+00 1.277231441256617e+00 7.19025e-12 4.09613e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 8.616625129115008e-02 8.616625130881184e-02 1.76618e-11 1.90610e-10 2 1.975428039825792e-01 1.975428040351951e-01 5.26159e-11 8.22522e-09 * 3 1.627756783953507e-02 1.627756783566676e-02 3.86830e-12 1.03549e-09 ----------------------------------------------------------------------------------------------------- 24 Pd 1 1.715331192776617e+00 1.715331192801731e+00 2.51135e-11 2.29446e-10 2 -6.733035384486462e-01 -6.733035385089881e-01 6.03418e-11 1.61089e-09 * 3 1.516239036505071e+00 1.516239036524162e+00 1.90914e-11 1.90551e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 4.320947939150707e-03 4.320947960288421e-03 2.11377e-11 1.87679e-10 2 -8.567666691865473e-02 -8.567666691996655e-02 1.31181e-12 8.00292e-10 3 -1.521285940185407e-02 -1.521285934448744e-02 5.73666e-11 2.05479e-10 ----------------------------------------------------------------------------------------------------- 26 Y 1 -3.412461638212071e-01 -3.412461638034271e-01 1.77799e-11 1.75379e-09 * 2 -3.820071374262800e-01 -3.820071374294792e-01 3.19922e-12 3.70485e-11 3 -2.634726242004635e+00 -2.634726242005140e+00 5.05818e-13 2.09396e-09 * ----------------------------------------------------------------------------------------------------- 27 V 1 7.063058215494075e-04 7.063057991240724e-04 2.24253e-11 1.00780e-10 2 4.435523304626182e-01 4.435523304521024e-01 1.05159e-11 1.82152e-10 3 -1.694920144035004e-01 -1.694920143910111e-01 1.24892e-11 7.30400e-11 ----------------------------------------------------------------------------------------------------- 28 Y 1 -1.346052109543505e+00 -1.346052109552896e+00 9.39049e-12 1.49582e-10 2 2.499910930097764e-01 2.499910930608155e-01 5.10391e-11 6.03596e-10 3 1.545672695613665e+00 1.545672695599084e+00 1.45808e-11 4.36966e-10 ----------------------------------------------------------------------------------------------------- 29 Y 1 -1.892491043797074e+00 -1.892491043833789e+00 3.67146e-11 3.14754e-10 2 -1.940959070516366e+00 -1.940959070505591e+00 1.07749e-11 2.48531e-10 3 -2.512473286709524e+00 -2.512473286672052e+00 3.74718e-11 1.40281e-09 * ----------------------------------------------------------------------------------------------------- 30 V 1 2.264783734187526e-02 2.264783734507492e-02 3.19966e-12 1.01535e-10 2 -2.035574621157864e-01 -2.035574620951182e-01 2.06683e-11 1.72310e-10 3 3.194732397290063e-01 3.194732397575532e-01 2.85469e-11 8.97316e-11 ----------------------------------------------------------------------------------------------------- 31 Pd 1 1.789590693954510e+00 1.789590693954246e+00 2.63567e-13 3.61488e-10 2 -2.780389368433716e-02 -2.780389369415038e-02 9.81322e-12 1.61649e-10 3 1.140851206168169e+00 1.140851206156074e+00 1.20950e-11 3.10426e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 1.013199648158571e+00 1.013199648139739e+00 1.88316e-11 1.73819e-10 2 2.077192375474433e+00 2.077192375484859e+00 1.04259e-11 2.37099e-11 3 2.766624065021250e+00 2.766624065009006e+00 1.22435e-11 6.36242e-11 ----------------------------------------------------------------------------------------------------- * 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 = 27, direction = 1: |F_model - F_numer| error = ----------------------- = 3.17502e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.17502e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 3.17502e-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. === Verification check vc-forces-numerical-derivative end (2021-02-11 23:38:29) ===