!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 1.247861347961067e+00 1.79989e-12 2.28251e-10 2 -9.151693604615930e-01 -9.151693603367616e-01 1.24831e-10 1.14748e-10 3 -8.349455654550345e-01 -8.349455652877329e-01 1.67302e-10 3.11549e-10 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -3.690038324540506e+00 -3.690038324543826e+00 3.31912e-12 1.03959e-10 2 3.186831078763849e+00 3.186831078732605e+00 3.12443e-11 2.77984e-10 3 4.957925108975490e-01 4.957925108730828e-01 2.44662e-11 5.37277e-09 * ----------------------------------------------------------------------------------------------------- 3 Pt 1 4.364615124817574e-02 4.364615133595742e-02 8.77817e-11 1.41435e-10 2 1.213737578569348e+00 1.213737578576359e+00 7.01084e-12 4.77012e-10 3 -3.997023224668095e-01 -3.997023225020941e-01 3.52847e-11 4.77196e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 1.113220320144926e+00 1.113220320083561e+00 6.13651e-11 3.16740e-11 2 2.137823516272298e+00 2.137823516288015e+00 1.57172e-11 4.35376e-10 3 1.900889006599188e+00 1.900889006570334e+00 2.88547e-11 2.00006e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 2.552602045297534e+00 2.552602045322007e+00 2.44733e-11 3.61370e-10 2 -2.902441184398379e+00 -2.902441184409212e+00 1.08336e-11 7.74261e-11 3 1.006696330495308e+00 1.006696330410824e+00 8.44835e-11 4.96931e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -2.133467912766396e-01 -2.133467912760099e-01 6.29718e-13 1.31267e-09 2 8.507436980086633e-01 8.507436980049105e-01 3.75289e-12 1.60177e-10 3 3.788945889842945e-01 3.788945889438909e-01 4.04036e-11 3.56291e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 1.142302187179366e+00 1.142302187206395e+00 2.70297e-11 2.93753e-10 2 -4.347874230195662e+00 -4.347874230199247e+00 3.58558e-12 1.70500e-10 3 -4.967752680086623e+00 -4.967752680057329e+00 2.92939e-11 8.16967e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -4.011407469574233e+00 -4.011407469510379e+00 6.38538e-11 7.37468e-10 2 -2.059479735000845e+00 -2.059479734971697e+00 2.91478e-11 3.07944e-10 3 -3.207532847650918e-01 -3.207532847203780e-01 4.47138e-11 6.09572e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 2.766083891018652e-01 2.766083891611843e-01 5.93191e-11 3.84841e-10 2 -1.142829659548466e+00 -1.142829659522715e+00 2.57510e-11 1.36154e-09 3 2.552065621928400e-01 2.552065621429908e-01 4.98492e-11 2.70616e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -2.193072617774573e+00 -2.193072617864831e+00 9.02576e-11 7.18441e-10 2 1.881577023440788e+00 1.881577023457771e+00 1.69829e-11 5.34967e-10 3 -2.500830032070458e+00 -2.500830032072627e+00 2.16938e-12 9.50318e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -1.701372204364422e+00 -1.701372204375903e+00 1.14810e-11 1.39708e-09 2 -3.425298822983296e+00 -3.425298822967403e+00 1.58931e-11 8.04367e-10 3 8.689734836597472e-01 8.689734836590398e-01 7.07434e-13 5.12810e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 4.808264390038436e-01 4.808264390025396e-01 1.30401e-12 9.95425e-09 * 2 6.961913856767394e-01 6.961913855883474e-01 8.83921e-11 2.23546e-10 3 -7.454002933020680e-01 -7.454002932360096e-01 6.60584e-11 6.03712e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -2.252924320442686e+00 -2.252924320591295e+00 1.48609e-10 6.72018e-10 2 -4.015142886283892e+00 -4.015142886257991e+00 2.59011e-11 7.09746e-10 3 -6.571044198576867e+00 -6.571044198619747e+00 4.28804e-11 1.60951e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -5.375045626521904e-02 -5.375045626170417e-02 3.51488e-12 4.50847e-10 2 1.737690577719799e+00 1.737690577758219e+00 3.84195e-11 3.07577e-10 3 4.482657673665067e-01 4.482657673719191e-01 5.41239e-12 3.26482e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 6.679624444889980e+00 6.679624444930454e+00 4.04734e-11 5.56559e-11 2 -1.774213665517066e+00 -1.774213665553838e+00 3.67715e-11 3.75082e-10 3 3.160738094986840e+00 3.160738095017114e+00 3.02744e-11 4.51362e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 3.633468921582468e+00 3.633468921576328e+00 6.13998e-12 2.34053e-10 2 5.461397036454346e+00 5.461397036321904e+00 1.32442e-10 1.08463e-09 3 8.184805312965009e-01 8.184805313116156e-01 1.51147e-11 2.42128e-09 * ----------------------------------------------------------------------------------------------------- 17 Pt 1 7.956172609713865e-01 7.956172610183621e-01 4.69755e-11 4.22446e-10 2 7.488416773781061e-01 7.488416773352907e-01 4.28154e-11 1.31569e-10 3 3.436362247130720e-02 3.436362249783650e-02 2.65293e-11 6.46738e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 3.397840729304162e-01 3.397840729298977e-01 5.18530e-13 1.02297e-09 2 1.109922594552668e+00 1.109922594574212e+00 2.15439e-11 4.61645e-10 3 -1.589078361252466e+00 -1.589078361182106e+00 7.03606e-11 1.06226e-09 ----------------------------------------------------------------------------------------------------- 19 Pt 1 6.146494018293680e-01 6.146494018548539e-01 2.54859e-11 6.86541e-09 * 2 -1.752235316809653e-01 -1.752235317685654e-01 8.76001e-11 3.75488e-10 3 1.503473910305755e-01 1.503473910856789e-01 5.51033e-11 9.42405e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 4.794121416611283e-01 4.794121416373081e-01 2.38202e-11 4.48994e-10 2 4.974541657076866e-01 4.974541657003406e-01 7.34601e-12 1.72254e-10 3 -9.827819535304566e-01 -9.827819534217641e-01 1.08692e-10 6.10001e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -2.027420373302127e+00 -2.027420373290493e+00 1.16334e-11 9.03881e-10 2 1.012818272738823e+00 1.012818272711076e+00 2.77474e-11 3.75622e-10 3 2.055564438721332e+00 2.055564438697934e+00 2.33973e-11 5.32019e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 1.027264041505052e+00 1.027264041537435e+00 3.23830e-11 7.92300e-10 2 4.115149901297782e+00 4.115149901343893e+00 4.61107e-11 4.07307e-10 3 4.131143043900559e+00 4.131143043930344e+00 2.97851e-11 1.22201e-09 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.039986654890825e+00 -1.039986654926325e+00 3.55009e-11 2.32600e-10 2 9.359288090890067e-01 9.359288091126730e-01 2.36663e-11 1.80097e-10 3 -8.803218634148159e-01 -8.803218634158296e-01 1.01374e-12 1.38412e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 1.435002215214547e-01 1.435002215957060e-01 7.42513e-11 2.59148e-10 2 -1.263638315568233e-02 -1.263638318648741e-02 3.08051e-11 2.09672e-10 3 -9.919776553571601e-01 -9.919776553474151e-01 9.74498e-12 1.95946e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.352282620668105e+00 -1.352282620681917e+00 1.38123e-11 3.27042e-10 2 -1.981246741955251e+00 -1.981246741964135e+00 8.88400e-12 2.24231e-10 3 1.898007123464128e+00 1.898007123584849e+00 1.20721e-10 3.11962e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -2.666557441472203e+00 -2.666557441566831e+00 9.46279e-11 6.13663e-10 2 1.986969044823412e+00 1.986969044902910e+00 7.94975e-11 2.91451e-11 3 2.562284148058535e+00 2.562284148047619e+00 1.09166e-11 1.73328e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 2.820432273887489e+00 2.820432273820147e+00 6.73417e-11 1.99613e-09 2 -5.138203149970439e+00 -5.138203149917430e+00 5.30092e-11 9.57805e-10 3 6.015153270397802e-01 6.015153270749193e-01 3.51391e-11 1.92361e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -1.737040198996690e+00 -1.737040199005123e+00 8.43303e-12 2.20022e-10 2 2.594844290197108e+00 2.594844290189832e+00 7.27596e-12 3.93837e-10 3 -1.940592154805477e+00 -1.940592154852586e+00 4.71088e-11 3.55174e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -4.864589482126201e-01 -4.864589482157617e-01 3.14165e-12 9.29584e-11 2 -1.435972691850355e+00 -1.435972691799093e+00 5.12619e-11 3.91174e-08 * 3 2.870885094940928e+00 2.870885095003176e+00 6.22480e-11 2.79128e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -1.046668386036334e+00 -1.046668386041112e+00 4.77773e-12 3.65690e-10 2 1.940139856472286e+00 1.940139857053141e+00 5.80855e-10 5.37540e-10 3 -1.675112511980462e+00 -1.675112512273207e+00 2.92744e-10 4.37838e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 1.191176650370157e-01 1.191176650954788e-01 5.84631e-11 7.03594e-10 2 -3.140938665437030e+00 -3.140938665488873e+00 5.18430e-11 6.93007e-10 3 1.870042753625001e+00 1.870042753891384e+00 2.66384e-10 2.46611e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 9.623894820664476e-01 9.623894820140894e-01 5.23582e-11 2.27991e-10 2 3.586102012762092e-01 3.586102012085136e-01 6.76956e-11 5.19153e-10 3 -1.107796942667131e+00 -1.107796942672246e+00 5.11480e-12 6.75040e-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 5.333117986105897e-01 8.17235e-13 5.26394e-11 2 5.589372454029991e-01 5.589372453913067e-01 1.16923e-11 8.41287e-11 3 4.923956442076047e-01 4.923956442139255e-01 6.32072e-12 1.98307e-10 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.614289504490448e-01 -1.614289504487309e-01 3.13916e-13 6.40632e-11 2 -1.655724996257153e-02 -1.655724996548827e-02 2.91675e-12 3.30950e-11 3 9.132225196295204e-01 9.132225196174111e-01 1.21093e-11 1.12249e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -2.049039510379042e-01 -2.049039510417155e-01 3.81131e-12 2.64070e-11 2 6.919434379171663e-01 6.919434379134058e-01 3.76044e-12 1.05028e-10 3 -1.741418510062517e-01 -1.741418509886647e-01 1.75870e-11 5.33122e-10 ----------------------------------------------------------------------------------------------------- 4 V 1 7.492215636039384e-01 7.492215635907369e-01 1.32016e-11 6.36291e-11 2 -1.477799527818433e-01 -1.477799528037401e-01 2.18968e-11 2.72454e-10 3 -2.382923940086319e-01 -2.382923939948778e-01 1.37542e-11 2.15965e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 3.092649640021382e-02 3.092649642326204e-02 2.30482e-11 4.51116e-11 2 7.811102953669898e-01 7.811102953723011e-01 5.31131e-12 1.86574e-10 3 7.886415090031909e-01 7.886415090065887e-01 3.39784e-12 2.06197e-10 ----------------------------------------------------------------------------------------------------- 6 V 1 -5.559814428314340e-01 -5.559814428551563e-01 2.37222e-11 8.18001e-10 * 2 1.936232913545692e-01 1.936232913258126e-01 2.87566e-11 4.70393e-10 3 5.965565226948925e-01 5.965565226959134e-01 1.02096e-12 2.73520e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 -8.623480883901571e-01 -8.623480884062353e-01 1.60782e-11 5.61825e-11 2 6.732199822784711e-01 6.732199822698918e-01 8.57936e-12 2.14134e-10 3 -7.584808381418433e-02 -7.584808381551590e-02 1.33157e-12 1.53006e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 5.689097023394863e-01 5.689097023819085e-01 4.24222e-11 1.75762e-10 2 -8.322522022560735e-01 -8.322522022462511e-01 9.82248e-12 2.84155e-10 3 -4.242335991068064e-01 -4.242335990732486e-01 3.35578e-11 2.54209e-11 ----------------------------------------------------------------------------------------------------- 9 V 1 7.544083931265110e-01 7.544083931219543e-01 4.55669e-12 2.02989e-11 2 1.022301044422762e-01 1.022301044382192e-01 4.05703e-12 4.32615e-11 3 6.407375484722727e-01 6.407375484668892e-01 5.38347e-12 2.94041e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 -4.753574518325701e-02 -4.753574519528091e-02 1.20239e-11 1.40900e-10 2 -6.796518998357030e-01 -6.796518998358955e-01 1.92513e-13 8.70762e-11 3 8.056185090112545e-01 8.056185089552974e-01 5.59571e-11 6.41178e-10 ----------------------------------------------------------------------------------------------------- 11 V 1 -3.264465692940282e-01 -3.264465693029309e-01 8.90271e-12 4.32312e-11 2 3.828325726938340e-01 3.828325726869462e-01 6.88777e-12 2.46191e-11 3 -7.391029411961046e-01 -7.391029411989297e-01 2.82507e-12 2.06435e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 5.359052695156676e-01 5.359052695229662e-01 7.29861e-12 1.22705e-10 2 -4.212801234421218e-01 -4.212801234560404e-01 1.39186e-11 1.66191e-10 3 -7.558695060772694e-02 -7.558695064372417e-02 3.59972e-11 1.30960e-09 * ----------------------------------------------------------------------------------------------------- 13 V 1 2.484425203471142e-01 2.484425203320006e-01 1.51137e-11 1.96079e-10 2 3.049868458433503e-01 3.049868458635499e-01 2.01996e-11 3.50858e-10 3 8.425746260619219e-01 8.425746260482052e-01 1.37167e-11 1.15954e-10 ----------------------------------------------------------------------------------------------------- 14 V 1 -1.083781817149952e+00 -1.083781817148619e+00 1.33227e-12 3.52109e-11 2 -1.112889461921198e+00 -1.112889461910744e+00 1.04541e-11 9.67677e-11 3 8.669910553405198e-01 8.669910553403708e-01 1.48992e-13 7.11928e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 -3.910830732139788e-01 -3.910830732069558e-01 7.02299e-12 9.25992e-11 2 6.422358287012648e-01 6.422358286716848e-01 2.95800e-11 1.25173e-10 3 -5.511764465712464e-01 -5.511764465619594e-01 9.28702e-12 3.48759e-10 ----------------------------------------------------------------------------------------------------- 16 V 1 2.757531333272675e-01 2.757531333184328e-01 8.83477e-12 3.32307e-10 2 -9.277485891864869e-01 -9.277485891293733e-01 5.71136e-11 2.11619e-10 3 -2.831382321773093e-01 -2.831382321416465e-01 3.56628e-11 6.75852e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 6.382302198469475e-01 6.382302198311213e-01 1.58262e-11 1.08798e-10 2 6.323796307183899e-01 6.323796307270386e-01 8.64875e-12 7.85438e-12 3 4.849632925861808e-02 4.849632926410500e-02 5.48692e-12 2.75469e-10 ----------------------------------------------------------------------------------------------------- 18 V 1 -1.353132196035170e+00 -1.353132196008167e+00 2.70022e-11 8.15231e-10 * 2 -8.966320903620760e-01 -8.966320903512223e-01 1.08538e-11 1.19206e-09 * 3 -8.574938231239544e-01 -8.574938231170059e-01 6.94844e-12 1.46788e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -5.553438159461055e-01 -5.553438159259104e-01 2.01951e-11 7.13155e-11 2 -7.324398344429009e-02 -7.324398341351655e-02 3.07735e-11 8.16786e-11 3 -3.569865129391726e-01 -3.569865129213841e-01 1.77885e-11 3.83085e-11 ----------------------------------------------------------------------------------------------------- 20 V 1 5.657017016238562e-01 5.657017016157811e-01 8.07510e-12 1.45720e-10 2 -1.043882508584986e-01 -1.043882508598747e-01 1.37609e-12 1.44113e-10 3 -6.609735825129766e-01 -6.609735825698575e-01 5.68809e-11 1.16755e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 1.286748679455966e-01 1.286748679142551e-01 3.13415e-11 2.22380e-10 2 7.979451846288009e-01 7.979451846118907e-01 1.69103e-11 4.96785e-10 3 -6.555687693676682e-02 -6.555687695722977e-02 2.04630e-11 2.83435e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 -4.038573377201061e-01 -4.038573377556129e-01 3.55068e-11 1.78672e-10 2 -4.891642696912771e-01 -4.891642697312478e-01 3.99707e-11 6.41861e-10 3 -1.136398241855635e-01 -1.136398241656862e-01 1.98773e-11 1.39728e-10 ----------------------------------------------------------------------------------------------------- 23 V 1 -2.770873814494363e-01 -2.770873814802841e-01 3.08478e-11 1.20890e-10 2 3.209088882710068e-01 3.209088882522173e-01 1.87895e-11 7.45203e-11 3 -5.109730423540308e-01 -5.109730423502852e-01 3.74567e-12 1.58129e-10 ----------------------------------------------------------------------------------------------------- 24 V 1 1.063069253069219e+00 1.063069253052383e+00 1.68365e-11 5.14047e-11 2 -1.074855379158496e-01 -1.074855379055579e-01 1.02917e-11 3.77317e-10 3 8.573616424897014e-01 8.573616424833705e-01 6.33082e-12 7.24605e-10 * ----------------------------------------------------------------------------------------------------- 25 V 1 2.858868105420642e-01 2.858868105543136e-01 1.22494e-11 2.49873e-10 2 4.205580546791303e-01 4.205580546713550e-01 7.77528e-12 1.07880e-10 3 2.880422809536684e-01 2.880422809281082e-01 2.55602e-11 4.57627e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -8.620243565333470e-02 -8.620243565268083e-02 6.53866e-13 1.71373e-10 2 -9.538895743082183e-01 -9.538895743117202e-01 3.50187e-12 2.43293e-10 3 9.549253869669080e-02 9.549253869228938e-02 4.40142e-12 3.98073e-11 ----------------------------------------------------------------------------------------------------- 27 V 1 -3.550168652845707e-01 -3.550168652478037e-01 3.67670e-11 8.11928e-11 2 2.366419650712992e-01 2.366419650260231e-01 4.52761e-11 1.50062e-10 3 -2.863715325933359e-01 -2.863715326037367e-01 1.04008e-11 2.85363e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 6.221569113699904e-01 6.221569113597489e-01 1.02415e-11 4.62168e-11 2 -3.632979214440657e-01 -3.632979214417297e-01 2.33596e-12 5.12798e-11 3 -5.256828600611611e-01 -5.256828600584535e-01 2.70750e-12 1.87088e-10 ----------------------------------------------------------------------------------------------------- 29 V 1 7.818712751735570e-01 7.818712752318220e-01 5.82649e-11 9.28734e-11 2 1.267498406054514e+00 1.267498406061441e+00 6.92690e-12 3.07081e-10 3 -1.877051306033804e-01 -1.877051306907006e-01 8.73202e-11 1.99186e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -5.809984050422590e-01 -5.809984050535472e-01 1.12882e-11 6.76172e-11 2 -6.115669350337730e-01 -6.115669350002498e-01 3.35232e-11 1.73859e-09 * 3 8.545689314430211e-03 8.545689303902549e-03 1.05277e-11 1.08367e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -4.166381738732819e-01 -4.166381738762656e-01 2.98361e-12 8.42054e-11 2 2.213723247552477e-01 2.213723247450718e-01 1.01759e-11 2.97074e-10 3 -3.475940119873924e-01 -3.475940119807332e-01 6.65917e-12 1.47288e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 -1.206836682871831e-01 -1.206836682876573e-01 4.74232e-13 1.37086e-10 2 -4.905960157352631e-01 -4.905960157585901e-01 2.33271e-11 2.00822e-10 3 -7.701787193482899e-01 -7.701787193274354e-01 2.08544e-11 7.68746e-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 3.952708799228101e-01 6.85936e-11 4.26176e-11 2 -2.781960849752984e+00 -2.781960849721746e+00 3.12381e-11 7.88152e-11 3 -2.307153676182856e+00 -2.307153676164301e+00 1.85549e-11 1.40297e-10 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -1.524204248888175e+00 -1.524204248945753e+00 5.75777e-11 2.15755e-10 2 -5.124233130208257e-01 -5.124233130991559e-01 7.83302e-11 2.19059e-10 3 -2.531114666838705e-01 -2.531114667058030e-01 2.19326e-11 2.46818e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -2.386059268004622e+00 -2.386059268056452e+00 5.18301e-11 7.48583e-11 2 -2.084311750606748e+00 -2.084311750493215e+00 1.13534e-10 5.87821e-10 3 -2.732851316192746e+00 -2.732851316227778e+00 3.50324e-11 9.54594e-09 * ----------------------------------------------------------------------------------------------------- 4 Pt 1 1.160716192358740e+00 1.160716192364050e+00 5.30975e-12 1.08253e-10 2 4.003768422289369e+00 4.003768422353625e+00 6.42562e-11 1.33212e-10 3 2.499071122704950e+00 2.499071122722615e+00 1.76654e-11 2.66009e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 3.180510125207274e-02 3.180510126549877e-02 1.34260e-11 6.46650e-11 2 2.670328468999453e-01 2.670328469228877e-01 2.29424e-11 1.80392e-10 3 1.756871067503297e-02 1.756871069923973e-02 2.42068e-11 7.84148e-11 ----------------------------------------------------------------------------------------------------- 6 V 1 -4.325469320844121e-01 -4.325469321071091e-01 2.26970e-11 1.28053e-10 2 9.794317837929223e-02 9.794317839321066e-02 1.39184e-11 1.54266e-10 3 4.118815262184480e-01 4.118815262285018e-01 1.00538e-11 2.21986e-10 ----------------------------------------------------------------------------------------------------- 7 V 1 -2.910618310258343e-01 -2.910618310650319e-01 3.91976e-11 3.08847e-10 2 6.300178510534953e-01 6.300178510332145e-01 2.02808e-11 4.01223e-09 * 3 3.501907377151819e-01 3.501907376817206e-01 3.34613e-11 6.81845e-11 ----------------------------------------------------------------------------------------------------- 8 V 1 1.687655821812672e+00 1.687655821761905e+00 5.07669e-11 1.35688e-09 2 8.851187622254429e-01 8.851187622740326e-01 4.85897e-11 2.16546e-10 3 3.781331791581681e-03 3.781331802201313e-03 1.06196e-11 2.92685e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.188315977086710e+00 1.188315977083030e+00 3.67928e-12 2.14625e-10 2 -2.161470188536863e-01 -2.161470188547737e-01 1.08738e-12 6.70490e-11 3 7.618380534528318e-01 7.618380534434541e-01 9.37772e-12 2.48224e-09 * ----------------------------------------------------------------------------------------------------- 10 V 1 -5.493127534673191e-01 -5.493127534833485e-01 1.60294e-11 1.45081e-09 2 -6.508731850747461e-01 -6.508731850250692e-01 4.96769e-11 8.06626e-10 3 1.068672912829894e+00 1.068672912900214e+00 7.03206e-11 8.50116e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -3.079772486590394e-01 -3.079772487293485e-01 7.03090e-11 3.19191e-10 2 5.312264324126616e+00 5.312264324333029e+00 2.06413e-10 4.83277e-10 3 -5.386539693094731e+00 -5.386539693280443e+00 1.85712e-10 4.41205e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 7.829303122627786e-01 7.829303121681565e-01 9.46222e-11 3.36848e-10 2 -9.209904180915746e-01 -9.209904180832128e-01 8.36176e-12 1.24930e-10 3 -6.965916639577054e-03 -6.965916645871865e-03 6.29481e-12 5.00286e-10 ----------------------------------------------------------------------------------------------------- 13 V 1 -6.586139050539243e+00 -6.586139050634666e+00 9.54232e-11 1.66038e-09 2 -3.735238788660078e+00 -3.735238788654081e+00 5.99654e-12 1.80007e-11 3 -5.188908507303390e+00 -5.188908507617193e+00 3.13803e-10 1.30448e-09 ----------------------------------------------------------------------------------------------------- 14 Pt 1 1.619746765696820e+00 1.619746765697319e+00 4.99156e-13 5.58129e-11 2 -2.018647011092237e+00 -2.018647011101454e+00 9.21752e-12 1.75673e-11 3 9.218243891569928e+00 9.218243891564645e+00 5.28289e-12 2.93703e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 4.836836512076512e+00 4.836836512309143e+00 2.32631e-10 8.15754e-09 * 2 2.948411241728205e+00 2.948411241623341e+00 1.04864e-10 8.06862e-10 3 -2.692307287613042e+00 -2.692307287604695e+00 8.34754e-12 8.39206e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -4.021545701864820e+00 -4.021545701819109e+00 4.57110e-11 1.63756e-10 2 1.919391360085321e+00 1.919391360121682e+00 3.63611e-11 6.39256e-10 3 -3.898847534138187e+00 -3.898847534128138e+00 1.00493e-11 4.27436e-10 ----------------------------------------------------------------------------------------------------- 17 V 1 9.629754887528329e-01 9.629754887089051e-01 4.39278e-11 7.84221e-10 2 9.983536148778098e-01 9.983536148596898e-01 1.81201e-11 3.40717e-10 3 1.745560928189133e-01 1.745560927539304e-01 6.49830e-11 5.38778e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -3.133040504345113e+00 -3.133040504345384e+00 2.70894e-13 7.16737e-10 2 -4.538651207708257e+00 -4.538651207602318e+00 1.05939e-10 4.06977e-10 3 7.461134201511038e+00 7.461134201522376e+00 1.13385e-11 2.55329e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 3.581033973708189e-01 3.581033975439155e-01 1.73097e-10 5.14120e-10 2 1.447657484772649e+00 1.447657484710437e+00 6.22120e-11 1.89863e-10 3 -1.147468267305065e+00 -1.147468267300881e+00 4.18376e-12 9.58614e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 9.547988921146829e-01 9.547988921112911e-01 3.39184e-12 1.07833e-10 2 -5.446996735166767e-01 -5.446996735515666e-01 3.48899e-11 6.09958e-11 3 -1.026550572074928e+00 -1.026550572065949e+00 8.97904e-12 2.83871e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 2.069862786307816e+00 2.069862786259905e+00 4.79110e-11 3.17587e-10 2 -1.029468514419322e-01 -1.029468514097589e-01 3.21733e-11 4.53457e-11 3 3.126199465469965e+00 3.126199465539561e+00 6.95968e-11 3.57838e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -2.985807723162093e-01 -2.985807723584271e-01 4.22177e-11 5.46326e-11 2 -1.719585420935347e+00 -1.719585420977883e+00 4.25358e-11 6.73829e-10 3 -1.485921591737050e+00 -1.485921591547164e+00 1.89886e-10 2.03791e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -4.040647463691263e-01 -4.040647464200860e-01 5.09597e-11 1.99016e-10 2 2.671370182809172e-01 2.671370184212794e-01 1.40362e-10 5.23061e-10 3 -7.153943361874016e-01 -7.153943363467594e-01 1.59358e-10 1.27456e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -6.811859302738645e-01 -6.811859302804323e-01 6.56775e-12 8.91482e-10 2 -1.072172493478053e-01 -1.072172494172166e-01 6.94114e-11 2.95806e-10 3 -1.137153102307825e+00 -1.137153102291339e+00 1.64850e-11 4.45748e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 6.216268362864016e-01 6.216268362001629e-01 8.62387e-11 5.25601e-10 2 5.062364236383574e-01 5.062364236639540e-01 2.55966e-11 1.11856e-08 * 3 3.510606901710881e-01 3.510606901483875e-01 2.27006e-11 3.90985e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 4.559700920059502e-01 4.559700920085341e-01 2.58382e-12 7.94905e-09 * 2 -1.417191479254518e+00 -1.417191479327152e+00 7.26339e-11 2.11606e-09 * 3 3.395893327208209e-04 3.395893430359368e-04 1.03151e-11 6.93916e-10 ----------------------------------------------------------------------------------------------------- 27 V 1 1.728490369823403e-01 1.728490369764903e-01 5.85001e-12 8.97593e-11 2 -8.164909623769140e-02 -8.164909625880674e-02 2.11153e-11 6.32083e-11 3 -6.148055163044298e-01 -6.148055163067181e-01 2.28828e-12 1.34469e-10 ----------------------------------------------------------------------------------------------------- 28 V 1 6.602399299955070e-01 6.602399300096425e-01 1.41356e-11 1.80634e-10 2 -6.565240893148852e-02 -6.565240892344462e-02 8.04390e-12 7.90995e-11 3 -7.411894698061571e-01 -7.411894697743312e-01 3.18259e-11 1.80379e-10 ----------------------------------------------------------------------------------------------------- 29 V 1 1.295468817667649e+00 1.295468817784617e+00 1.16967e-10 1.38848e-10 2 2.013156418922990e+00 2.013156418916555e+00 6.43441e-12 3.26107e-10 3 1.181963988283808e+00 1.181963988256980e+00 2.68285e-11 6.17537e-11 ----------------------------------------------------------------------------------------------------- 30 V 1 2.466942756376089e+00 2.466942756400802e+00 2.47131e-11 7.24664e-10 2 2.482110724599093e-01 2.482110723997145e-01 6.01948e-11 1.13079e-09 3 3.448599498409050e+00 3.448599498588299e+00 1.79249e-10 7.65444e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -9.433543499712633e-01 -9.433543500731052e-01 1.01842e-10 5.31124e-10 2 9.792340814633474e-01 9.792340813844875e-01 7.88599e-11 2.50643e-10 3 6.440009117090618e-01 6.440009116956847e-01 1.33771e-11 1.08456e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -1.630422584515658e-01 -1.630422584756272e-01 2.40614e-11 6.10732e-10 2 -1.025748378677072e+00 -1.025748378717223e+00 4.01514e-11 2.10156e-10 3 -1.383934471092234e+00 -1.383934471094378e+00 2.14384e-12 2.70049e-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.