!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_PtV__MO_912978207512_002 Supported species : Pt V 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 = Pt | a0 = 3.9173717498779297 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 1.247861347959268e+00 1.247861347961069e+00 1.80100e-12 2.28251e-10 2 -9.151693604615930e-01 -9.151693603367623e-01 1.24831e-10 1.14748e-10 3 -8.349455654550345e-01 -8.349455652877336e-01 1.67301e-10 3.11548e-10 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -3.690038324540506e+00 -3.690038324543829e+00 3.32268e-12 1.03961e-10 2 3.186831078763849e+00 3.186831078732608e+00 3.12412e-11 2.77983e-10 3 4.957925108975490e-01 4.957925108730825e-01 2.44665e-11 5.37277e-09 * ----------------------------------------------------------------------------------------------------- 3 Pt 1 4.364615124817574e-02 4.364615133595744e-02 8.77817e-11 1.41435e-10 2 1.213737578569348e+00 1.213737578576360e+00 7.01172e-12 4.77013e-10 3 -3.997023224668095e-01 -3.997023225020945e-01 3.52851e-11 4.77196e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 1.113220320144926e+00 1.113220320083562e+00 6.13640e-11 3.16747e-11 2 2.137823516272298e+00 2.137823516288017e+00 1.57190e-11 4.35375e-10 3 1.900889006599188e+00 1.900889006570335e+00 2.88529e-11 2.00006e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 2.552602045297534e+00 2.552602045322011e+00 2.44769e-11 3.61372e-10 2 -2.902441184398379e+00 -2.902441184409215e+00 1.08362e-11 7.74256e-11 3 1.006696330495308e+00 1.006696330410825e+00 8.44829e-11 4.96931e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -2.133467912766396e-01 -2.133467912760098e-01 6.29830e-13 1.31267e-09 2 8.507436980086633e-01 8.507436980049111e-01 3.75222e-12 1.60176e-10 3 3.788945889842945e-01 3.788945889438911e-01 4.04034e-11 3.56291e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 1.142302187179366e+00 1.142302187206397e+00 2.70308e-11 2.93752e-10 2 -4.347874230195662e+00 -4.347874230199253e+00 3.59091e-12 1.70497e-10 3 -4.967752680086623e+00 -4.967752680057333e+00 2.92895e-11 8.16969e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -4.011407469574233e+00 -4.011407469510383e+00 6.38503e-11 7.37465e-10 2 -2.059479735000845e+00 -2.059479734971699e+00 2.91460e-11 3.07942e-10 3 -3.207532847650918e-01 -3.207532847203782e-01 4.47136e-11 6.09572e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 2.766083891018652e-01 2.766083891611846e-01 5.93194e-11 3.84841e-10 2 -1.142829659548466e+00 -1.142829659522717e+00 2.57496e-11 1.36154e-09 3 2.552065621928400e-01 2.552065621429910e-01 4.98490e-11 2.70616e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -2.193072617774573e+00 -2.193072617864833e+00 9.02594e-11 7.18440e-10 2 1.881577023440788e+00 1.881577023457773e+00 1.69846e-11 5.34965e-10 3 -2.500830032070458e+00 -2.500830032072629e+00 2.17160e-12 9.50315e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -1.701372204364422e+00 -1.701372204375905e+00 1.14826e-11 1.39708e-09 2 -3.425298822983296e+00 -3.425298822967406e+00 1.58900e-11 8.04368e-10 3 8.689734836597472e-01 8.689734836590406e-01 7.06657e-13 5.12810e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 4.808264390038436e-01 4.808264390025393e-01 1.30429e-12 9.95425e-09 * 2 6.961913856767394e-01 6.961913855883478e-01 8.83916e-11 2.23546e-10 3 -7.454002933020680e-01 -7.454002932360101e-01 6.60579e-11 6.03713e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -2.252924320442686e+00 -2.252924320591299e+00 1.48612e-10 6.72018e-10 2 -4.015142886283892e+00 -4.015142886257994e+00 2.58975e-11 7.09749e-10 3 -6.571044198576867e+00 -6.571044198619753e+00 4.28866e-11 1.60948e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -5.375045626521904e-02 -5.375045626170421e-02 3.51483e-12 4.50847e-10 2 1.737690577719799e+00 1.737690577758220e+00 3.84208e-11 3.07577e-10 3 4.482657673665067e-01 4.482657673719195e-01 5.41278e-12 3.26481e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 6.679624444889980e+00 6.679624444930460e+00 4.04796e-11 5.56524e-11 2 -1.774213665517066e+00 -1.774213665553839e+00 3.67726e-11 3.75082e-10 3 3.160738094986840e+00 3.160738095017118e+00 3.02780e-11 4.51362e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 3.633468921582468e+00 3.633468921576331e+00 6.13687e-12 2.34053e-10 2 5.461397036454346e+00 5.461397036321911e+00 1.32435e-10 1.08463e-09 3 8.184805312965009e-01 8.184805313116162e-01 1.51154e-11 2.42128e-09 * ----------------------------------------------------------------------------------------------------- 17 Pt 1 7.956172609713865e-01 7.956172610183628e-01 4.69763e-11 4.22446e-10 2 7.488416773781061e-01 7.488416773352913e-01 4.28149e-11 1.31570e-10 3 3.436362247130720e-02 3.436362249783654e-02 2.65293e-11 6.46738e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 3.397840729304162e-01 3.397840729298979e-01 5.18308e-13 1.02297e-09 2 1.109922594552668e+00 1.109922594574213e+00 2.15443e-11 4.61645e-10 3 -1.589078361252466e+00 -1.589078361182107e+00 7.03595e-11 1.06226e-09 ----------------------------------------------------------------------------------------------------- 19 Pt 1 6.146494018293680e-01 6.146494018548537e-01 2.54857e-11 6.86541e-09 * 2 -1.752235316809653e-01 -1.752235317685655e-01 8.76003e-11 3.75488e-10 3 1.503473910305755e-01 1.503473910856790e-01 5.51034e-11 9.42405e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 4.794121416611283e-01 4.794121416373085e-01 2.38198e-11 4.48994e-10 2 4.974541657076866e-01 4.974541657003411e-01 7.34546e-12 1.72254e-10 3 -9.827819535304566e-01 -9.827819534217648e-01 1.08692e-10 6.10002e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -2.027420373302127e+00 -2.027420373290495e+00 1.16320e-11 9.03881e-10 2 1.012818272738823e+00 1.012818272711077e+00 2.77462e-11 3.75622e-10 3 2.055564438721332e+00 2.055564438697936e+00 2.33955e-11 5.31997e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 1.027264041505052e+00 1.027264041537436e+00 3.23841e-11 7.92300e-10 2 4.115149901297782e+00 4.115149901343897e+00 4.61151e-11 4.07311e-10 3 4.131143043900559e+00 4.131143043930347e+00 2.97886e-11 1.22201e-09 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.039986654890825e+00 -1.039986654926327e+00 3.55020e-11 2.32601e-10 2 9.359288090890067e-01 9.359288091126738e-01 2.36672e-11 1.80097e-10 3 -8.803218634148159e-01 -8.803218634158304e-01 1.01452e-12 1.38412e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 1.435002215214547e-01 1.435002215957061e-01 7.42514e-11 2.59148e-10 2 -1.263638315568233e-02 -1.263638318648742e-02 3.08051e-11 2.09672e-10 3 -9.919776553571601e-01 -9.919776553474158e-01 9.74432e-12 1.95946e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.352282620668105e+00 -1.352282620681918e+00 1.38132e-11 3.27042e-10 2 -1.981246741955251e+00 -1.981246741964137e+00 8.88600e-12 2.24230e-10 3 1.898007123464128e+00 1.898007123584850e+00 1.20723e-10 3.11962e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -2.666557441472203e+00 -2.666557441566833e+00 9.46301e-11 6.13664e-10 2 1.986969044823412e+00 1.986969044902911e+00 7.94989e-11 2.91451e-11 3 2.562284148058535e+00 2.562284148047622e+00 1.09135e-11 1.73331e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 2.820432273887489e+00 2.820432273820150e+00 6.73386e-11 1.99613e-09 2 -5.138203149970439e+00 -5.138203149917434e+00 5.30056e-11 9.57804e-10 3 6.015153270397802e-01 6.015153270749199e-01 3.51398e-11 1.92361e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -1.737040198996690e+00 -1.737040199005124e+00 8.43414e-12 2.20022e-10 2 2.594844290197108e+00 2.594844290189835e+00 7.27374e-12 3.93835e-10 3 -1.940592154805477e+00 -1.940592154852588e+00 4.71105e-11 3.55174e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -4.864589482126201e-01 -4.864589482157619e-01 3.14182e-12 9.29584e-11 2 -1.435972691850355e+00 -1.435972691799092e+00 5.12623e-11 3.91174e-08 * 3 2.870885094940928e+00 2.870885095003179e+00 6.22511e-11 2.79128e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -1.046668386036334e+00 -1.046668386041113e+00 4.77884e-12 3.65689e-10 2 1.940139856472286e+00 1.940139857053143e+00 5.80857e-10 5.37540e-10 3 -1.675112511980462e+00 -1.675112512273208e+00 2.92746e-10 4.37836e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 1.191176650370157e-01 1.191176650954789e-01 5.84632e-11 7.03594e-10 2 -3.140938665437030e+00 -3.140938665488876e+00 5.18461e-11 6.93007e-10 3 1.870042753625001e+00 1.870042753891386e+00 2.66385e-10 2.46611e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 9.623894820664476e-01 9.623894820140895e-01 5.23581e-11 2.27991e-10 2 3.586102012762092e-01 3.586102012085139e-01 6.76952e-11 5.19153e-10 3 -1.107796942667131e+00 -1.107796942672247e+00 5.11569e-12 6.75049e-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 = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 2.43781e-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 = V | a0 = 3.827533721923828 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 5.333117986097725e-01 5.333117986105904e-01 8.17901e-13 5.26393e-11 2 5.589372454029991e-01 5.589372453913065e-01 1.16925e-11 8.41286e-11 3 4.923956442076047e-01 4.923956442139252e-01 6.32044e-12 1.98307e-10 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.614289504490448e-01 -1.614289504487310e-01 3.13777e-13 6.40634e-11 2 -1.655724996257153e-02 -1.655724996548829e-02 2.91676e-12 3.30950e-11 3 9.132225196295204e-01 9.132225196174119e-01 1.21085e-11 1.12248e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -2.049039510379042e-01 -2.049039510417154e-01 3.81123e-12 2.64069e-11 2 6.919434379171663e-01 6.919434379134066e-01 3.75966e-12 1.05028e-10 3 -1.741418510062517e-01 -1.741418509886646e-01 1.75872e-11 5.33122e-10 ----------------------------------------------------------------------------------------------------- 4 V 1 7.492215636039384e-01 7.492215635907366e-01 1.32019e-11 6.36290e-11 2 -1.477799527818433e-01 -1.477799528037403e-01 2.18969e-11 2.72454e-10 3 -2.382923940086319e-01 -2.382923939948780e-01 1.37539e-11 2.15965e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 3.092649640021382e-02 3.092649642326206e-02 2.30482e-11 4.51117e-11 2 7.811102953669898e-01 7.811102953723018e-01 5.31197e-12 1.86573e-10 3 7.886415090031909e-01 7.886415090065882e-01 3.39739e-12 2.06197e-10 ----------------------------------------------------------------------------------------------------- 6 V 1 -5.559814428314340e-01 -5.559814428551568e-01 2.37228e-11 8.18001e-10 * 2 1.936232913545692e-01 1.936232913258124e-01 2.87567e-11 4.70393e-10 3 5.965565226948925e-01 5.965565226959141e-01 1.02163e-12 2.73519e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 -8.623480883901571e-01 -8.623480884062369e-01 1.60798e-11 5.61817e-11 2 6.732199822784711e-01 6.732199822698913e-01 8.57980e-12 2.14133e-10 3 -7.584808381418433e-02 -7.584808381551594e-02 1.33162e-12 1.53006e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 5.689097023394863e-01 5.689097023819090e-01 4.24226e-11 1.75762e-10 2 -8.322522022560735e-01 -8.322522022462506e-01 9.82292e-12 2.84155e-10 3 -4.242335991068064e-01 -4.242335990732486e-01 3.35578e-11 2.54206e-11 ----------------------------------------------------------------------------------------------------- 9 V 1 7.544083931265110e-01 7.544083931219547e-01 4.55624e-12 2.02995e-11 2 1.022301044422762e-01 1.022301044382193e-01 4.05695e-12 4.32615e-11 3 6.407375484722727e-01 6.407375484668897e-01 5.38303e-12 2.94043e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 -4.753574518325701e-02 -4.753574519528095e-02 1.20239e-11 1.40900e-10 2 -6.796518998357030e-01 -6.796518998358959e-01 1.92957e-13 8.70765e-11 3 8.056185090112545e-01 8.056185089552981e-01 5.59565e-11 6.41178e-10 ----------------------------------------------------------------------------------------------------- 11 V 1 -3.264465692940282e-01 -3.264465693029311e-01 8.90299e-12 4.32313e-11 2 3.828325726938340e-01 3.828325726869465e-01 6.88749e-12 2.46194e-11 3 -7.391029411961046e-01 -7.391029411989307e-01 2.82607e-12 2.06435e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 5.359052695156676e-01 5.359052695229666e-01 7.29894e-12 1.22705e-10 2 -4.212801234421218e-01 -4.212801234560408e-01 1.39190e-11 1.66191e-10 3 -7.558695060772694e-02 -7.558695064372421e-02 3.59973e-11 1.30960e-09 * ----------------------------------------------------------------------------------------------------- 13 V 1 2.484425203471142e-01 2.484425203320007e-01 1.51135e-11 1.96080e-10 2 3.049868458433503e-01 3.049868458635497e-01 2.01994e-11 3.50858e-10 3 8.425746260619219e-01 8.425746260482060e-01 1.37159e-11 1.15954e-10 ----------------------------------------------------------------------------------------------------- 14 V 1 -1.083781817149952e+00 -1.083781817148620e+00 1.33138e-12 3.52103e-11 2 -1.112889461921198e+00 -1.112889461910745e+00 1.04534e-11 9.67664e-11 3 8.669910553405198e-01 8.669910553403704e-01 1.49436e-13 7.11927e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 -3.910830732139788e-01 -3.910830732069561e-01 7.02266e-12 9.25994e-11 2 6.422358287012648e-01 6.422358286716852e-01 2.95797e-11 1.25173e-10 3 -5.511764465712464e-01 -5.511764465619605e-01 9.28591e-12 3.48759e-10 ----------------------------------------------------------------------------------------------------- 16 V 1 2.757531333272675e-01 2.757531333184331e-01 8.83443e-12 3.32307e-10 2 -9.277485891864869e-01 -9.277485891293740e-01 5.71130e-11 2.11620e-10 3 -2.831382321773093e-01 -2.831382321416467e-01 3.56626e-11 6.75854e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 6.382302198469475e-01 6.382302198311219e-01 1.58256e-11 1.08798e-10 2 6.323796307183899e-01 6.323796307270391e-01 8.64919e-12 7.85427e-12 3 4.849632925861808e-02 4.849632926410505e-02 5.48697e-12 2.75469e-10 ----------------------------------------------------------------------------------------------------- 18 V 1 -1.353132196035170e+00 -1.353132196008167e+00 2.70028e-11 8.15231e-10 * 2 -8.966320903620760e-01 -8.966320903512218e-01 1.08542e-11 1.19206e-09 * 3 -8.574938231239544e-01 -8.574938231170067e-01 6.94766e-12 1.46788e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -5.553438159461055e-01 -5.553438159259110e-01 2.01945e-11 7.13148e-11 2 -7.324398344429009e-02 -7.324398341351653e-02 3.07736e-11 8.16785e-11 3 -3.569865129391726e-01 -3.569865129213847e-01 1.77879e-11 3.83080e-11 ----------------------------------------------------------------------------------------------------- 20 V 1 5.657017016238562e-01 5.657017016157809e-01 8.07532e-12 1.45720e-10 2 -1.043882508584986e-01 -1.043882508598748e-01 1.37619e-12 1.44113e-10 3 -6.609735825129766e-01 -6.609735825698579e-01 5.68814e-11 1.16755e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 1.286748679455966e-01 1.286748679142553e-01 3.13413e-11 2.22380e-10 2 7.979451846288009e-01 7.979451846118905e-01 1.69105e-11 4.96785e-10 3 -6.555687693676682e-02 -6.555687695722982e-02 2.04630e-11 2.83435e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 -4.038573377201061e-01 -4.038573377556134e-01 3.55073e-11 1.78672e-10 2 -4.891642696912771e-01 -4.891642697312475e-01 3.99705e-11 6.41861e-10 3 -1.136398241855635e-01 -1.136398241656862e-01 1.98773e-11 1.39728e-10 ----------------------------------------------------------------------------------------------------- 23 V 1 -2.770873814494363e-01 -2.770873814802844e-01 3.08481e-11 1.20890e-10 2 3.209088882710068e-01 3.209088882522175e-01 1.87892e-11 7.45206e-11 3 -5.109730423540308e-01 -5.109730423502858e-01 3.74500e-12 1.58130e-10 ----------------------------------------------------------------------------------------------------- 24 V 1 1.063069253069219e+00 1.063069253052383e+00 1.68359e-11 5.14047e-11 2 -1.074855379158496e-01 -1.074855379055578e-01 1.02918e-11 3.77317e-10 3 8.573616424897014e-01 8.573616424833701e-01 6.33127e-12 7.24605e-10 * ----------------------------------------------------------------------------------------------------- 25 V 1 2.858868105420642e-01 2.858868105543135e-01 1.22493e-11 2.49873e-10 2 4.205580546791303e-01 4.205580546713553e-01 7.77500e-12 1.07880e-10 3 2.880422809536684e-01 2.880422809281084e-01 2.55600e-11 4.57627e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -8.620243565333470e-02 -8.620243565268093e-02 6.53769e-13 1.71373e-10 2 -9.538895743082183e-01 -9.538895743117205e-01 3.50220e-12 2.43292e-10 3 9.549253869669080e-02 9.549253869228948e-02 4.40133e-12 3.98073e-11 ----------------------------------------------------------------------------------------------------- 27 V 1 -3.550168652845707e-01 -3.550168652478044e-01 3.67663e-11 8.11923e-11 2 2.366419650712992e-01 2.366419650260229e-01 4.52763e-11 1.50062e-10 3 -2.863715325933359e-01 -2.863715326037371e-01 1.04012e-11 2.85362e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 6.221569113699904e-01 6.221569113597496e-01 1.02408e-11 4.62171e-11 2 -3.632979214440657e-01 -3.632979214417302e-01 2.33552e-12 5.12798e-11 3 -5.256828600611611e-01 -5.256828600584539e-01 2.70717e-12 1.87088e-10 ----------------------------------------------------------------------------------------------------- 29 V 1 7.818712751735570e-01 7.818712752318228e-01 5.82657e-11 9.28737e-11 2 1.267498406054514e+00 1.267498406061442e+00 6.92779e-12 3.07082e-10 3 -1.877051306033804e-01 -1.877051306907007e-01 8.73203e-11 1.99186e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -5.809984050422590e-01 -5.809984050535472e-01 1.12882e-11 6.76177e-11 2 -6.115669350337730e-01 -6.115669350002502e-01 3.35229e-11 1.73859e-09 * 3 8.545689314430211e-03 8.545689303902558e-03 1.05277e-11 1.08367e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -4.166381738732819e-01 -4.166381738762653e-01 2.98339e-12 8.42053e-11 2 2.213723247552477e-01 2.213723247450717e-01 1.01760e-11 2.97074e-10 3 -3.475940119873924e-01 -3.475940119807336e-01 6.65878e-12 1.47288e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 -1.206836682871831e-01 -1.206836682876574e-01 4.74329e-13 1.37086e-10 2 -4.905960157352631e-01 -4.905960157585900e-01 2.33270e-11 2.00822e-10 3 -7.701787193482899e-01 -7.701787193274362e-01 2.08537e-11 7.68753e-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 = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 1.23193e-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 = Pt V | a0 = 3.84639968388492 | (Configuration in file "config-PtV.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 3.952708798542164e-01 3.952708799228105e-01 6.85940e-11 4.26179e-11 2 -2.781960849752984e+00 -2.781960849721749e+00 3.12355e-11 7.88152e-11 3 -2.307153676182856e+00 -2.307153676164301e+00 1.85558e-11 1.40297e-10 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -1.524204248888175e+00 -1.524204248945753e+00 5.75777e-11 2.15754e-10 2 -5.124233130208257e-01 -5.124233130991563e-01 7.83307e-11 2.19058e-10 3 -2.531114666838705e-01 -2.531114667058032e-01 2.19327e-11 2.46818e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -2.386059268004622e+00 -2.386059268056453e+00 5.18319e-11 7.48566e-11 2 -2.084311750606748e+00 -2.084311750493216e+00 1.13532e-10 5.87820e-10 3 -2.732851316192746e+00 -2.732851316227777e+00 3.50315e-11 9.54594e-09 * ----------------------------------------------------------------------------------------------------- 4 Pt 1 1.160716192358740e+00 1.160716192364051e+00 5.31064e-12 1.08254e-10 2 4.003768422289369e+00 4.003768422353628e+00 6.42588e-11 1.33212e-10 3 2.499071122704950e+00 2.499071122722618e+00 1.76676e-11 2.66011e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 3.180510125207274e-02 3.180510126549880e-02 1.34261e-11 6.46649e-11 2 2.670328468999453e-01 2.670328469228879e-01 2.29426e-11 1.80392e-10 3 1.756871067503297e-02 1.756871069923975e-02 2.42068e-11 7.84148e-11 ----------------------------------------------------------------------------------------------------- 6 V 1 -4.325469320844121e-01 -4.325469321071095e-01 2.26973e-11 1.28053e-10 2 9.794317837929223e-02 9.794317839321061e-02 1.39184e-11 1.54266e-10 3 4.118815262184480e-01 4.118815262285022e-01 1.00542e-11 2.21986e-10 ----------------------------------------------------------------------------------------------------- 7 V 1 -2.910618310258343e-01 -2.910618310650320e-01 3.91978e-11 3.08847e-10 2 6.300178510534953e-01 6.300178510332144e-01 2.02809e-11 4.01223e-09 * 3 3.501907377151819e-01 3.501907376817210e-01 3.34609e-11 6.81844e-11 ----------------------------------------------------------------------------------------------------- 8 V 1 1.687655821812672e+00 1.687655821761907e+00 5.07654e-11 1.35688e-09 2 8.851187622254438e-01 8.851187622740332e-01 4.85894e-11 2.16546e-10 3 3.781331791581792e-03 3.781331802201315e-03 1.06195e-11 2.92685e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.188315977086710e+00 1.188315977083031e+00 3.67861e-12 2.14625e-10 2 -2.161470188536863e-01 -2.161470188547739e-01 1.08757e-12 6.70491e-11 3 7.618380534528318e-01 7.618380534434537e-01 9.37816e-12 2.48224e-09 * ----------------------------------------------------------------------------------------------------- 10 V 1 -5.493127534673191e-01 -5.493127534833490e-01 1.60298e-11 1.45081e-09 2 -6.508731850747461e-01 -6.508731850250699e-01 4.96763e-11 8.06626e-10 3 1.068672912829894e+00 1.068672912900215e+00 7.03217e-11 8.50107e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -3.079772486590394e-01 -3.079772487293487e-01 7.03093e-11 3.19191e-10 2 5.312264324126616e+00 5.312264324333022e+00 2.06406e-10 4.83290e-10 3 -5.386539693094731e+00 -5.386539693280445e+00 1.85715e-10 4.41204e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 7.829303122627786e-01 7.829303121681572e-01 9.46214e-11 3.36848e-10 2 -9.209904180915746e-01 -9.209904180832137e-01 8.36087e-12 1.24930e-10 3 -6.965916639577054e-03 -6.965916645871871e-03 6.29482e-12 5.00286e-10 ----------------------------------------------------------------------------------------------------- 13 V 1 -6.586139050539243e+00 -6.586139050634671e+00 9.54277e-11 1.66038e-09 2 -3.735238788660078e+00 -3.735238788654085e+00 5.99298e-12 1.80016e-11 3 -5.188908507303390e+00 -5.188908507617197e+00 3.13807e-10 1.30448e-09 ----------------------------------------------------------------------------------------------------- 14 Pt 1 1.619746765696820e+00 1.619746765697320e+00 5.00266e-13 5.58129e-11 2 -2.018647011092237e+00 -2.018647011101456e+00 9.21974e-12 1.75695e-11 3 9.218243891569928e+00 9.218243891564654e+00 5.27400e-12 2.93738e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 4.836836512076512e+00 4.836836512309147e+00 2.32635e-10 8.15754e-09 * 2 2.948411241728205e+00 2.948411241623344e+00 1.04861e-10 8.06860e-10 3 -2.692307287613042e+00 -2.692307287604697e+00 8.34488e-12 8.39207e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -4.021545701864820e+00 -4.021545701819113e+00 4.57074e-11 1.63759e-10 2 1.919391360085320e+00 1.919391360121683e+00 3.63636e-11 6.39257e-10 3 -3.898847534138188e+00 -3.898847534128141e+00 1.00466e-11 4.27443e-10 ----------------------------------------------------------------------------------------------------- 17 V 1 9.629754887528329e-01 9.629754887089059e-01 4.39270e-11 7.84220e-10 2 9.983536148778098e-01 9.983536148596909e-01 1.81190e-11 3.40717e-10 3 1.745560928189133e-01 1.745560927539306e-01 6.49828e-11 5.38778e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -3.133040504345113e+00 -3.133040504345387e+00 2.73115e-13 7.16736e-10 2 -4.538651207708257e+00 -4.538651207602320e+00 1.05937e-10 4.06976e-10 3 7.461134201511038e+00 7.461134201522381e+00 1.13438e-11 2.55330e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 3.581033973708189e-01 3.581033975439157e-01 1.73097e-10 5.14121e-10 2 1.447657484772649e+00 1.447657484710439e+00 6.22102e-11 1.89862e-10 3 -1.147468267305065e+00 -1.147468267300880e+00 4.18510e-12 9.58611e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 9.547988921146829e-01 9.547988921112920e-01 3.39095e-12 1.07833e-10 2 -5.446996735166767e-01 -5.446996735515667e-01 3.48900e-11 6.09955e-11 3 -1.026550572074928e+00 -1.026550572065950e+00 8.97837e-12 2.83871e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 2.069862786307816e+00 2.069862786259907e+00 4.79088e-11 3.17586e-10 2 -1.029468514419322e-01 -1.029468514097590e-01 3.21733e-11 4.53457e-11 3 3.126199465469965e+00 3.126199465539564e+00 6.95994e-11 3.57841e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -2.985807723162093e-01 -2.985807723584273e-01 4.22180e-11 5.46326e-11 2 -1.719585420935347e+00 -1.719585420977884e+00 4.25373e-11 6.73829e-10 3 -1.485921591737050e+00 -1.485921591547165e+00 1.89885e-10 2.03791e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -4.040647463691263e-01 -4.040647464200863e-01 5.09600e-11 1.99016e-10 2 2.671370182809172e-01 2.671370184212797e-01 1.40362e-10 5.23062e-10 3 -7.153943361874016e-01 -7.153943363467600e-01 1.59358e-10 1.27456e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -6.811859302738645e-01 -6.811859302804327e-01 6.56819e-12 8.91482e-10 2 -1.072172493478053e-01 -1.072172494172167e-01 6.94115e-11 2.95806e-10 3 -1.137153102307825e+00 -1.137153102291341e+00 1.64839e-11 4.45749e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 6.216268362864016e-01 6.216268362001638e-01 8.62378e-11 5.25601e-10 2 5.062364236383574e-01 5.062364236639536e-01 2.55962e-11 1.11856e-08 * 3 3.510606901710881e-01 3.510606901483878e-01 2.27003e-11 3.90985e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 4.559700920059502e-01 4.559700920085340e-01 2.58377e-12 7.94905e-09 * 2 -1.417191479254518e+00 -1.417191479327151e+00 7.26326e-11 2.11606e-09 * 3 3.395893327208209e-04 3.395893430359371e-04 1.03151e-11 6.93916e-10 ----------------------------------------------------------------------------------------------------- 27 V 1 1.728490369823403e-01 1.728490369764904e-01 5.84985e-12 8.97591e-11 2 -8.164909623769140e-02 -8.164909625880680e-02 2.11154e-11 6.32083e-11 3 -6.148055163044298e-01 -6.148055163067185e-01 2.28872e-12 1.34470e-10 ----------------------------------------------------------------------------------------------------- 28 V 1 6.602399299955070e-01 6.602399300096430e-01 1.41360e-11 1.80634e-10 2 -6.565240893148852e-02 -6.565240892344466e-02 8.04386e-12 7.90995e-11 3 -7.411894698061571e-01 -7.411894697743318e-01 3.18253e-11 1.80379e-10 ----------------------------------------------------------------------------------------------------- 29 V 1 1.295468817667649e+00 1.295468817784618e+00 1.16968e-10 1.38848e-10 2 2.013156418922990e+00 2.013156418916557e+00 6.43263e-12 3.26108e-10 3 1.181963988283808e+00 1.181963988256996e+00 2.68128e-11 6.17681e-11 ----------------------------------------------------------------------------------------------------- 30 V 1 2.466942756376089e+00 2.466942756400804e+00 2.47149e-11 7.24664e-10 2 2.482110724599093e-01 2.482110723997147e-01 6.01947e-11 1.13079e-09 3 3.448599498409050e+00 3.448599498588302e+00 1.79252e-10 7.65444e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -9.433543499712633e-01 -9.433543500731062e-01 1.01843e-10 5.31124e-10 2 9.792340814633474e-01 9.792340813844885e-01 7.88589e-11 2.50644e-10 3 6.440009117090618e-01 6.440009116956851e-01 1.33767e-11 1.08456e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -1.630422584515658e-01 -1.630422584756274e-01 2.40615e-11 6.10732e-10 2 -1.025748378677072e+00 -1.025748378717225e+00 4.01525e-11 2.10156e-10 3 -1.383934471092234e+00 -1.383934471094379e+00 2.14517e-12 2.70048e-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 = 3: |F_model - F_numer| error = ----------------------- = 3.03753e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.03753e-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 3.03753e-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.