!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 Supported species : Nb Zr 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 = Nb | a0 = 4.105145454406738 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 2.801213082505237e+00 2.801213082434888e+00 7.03491e-11 1.19781e-10 2 3.060242889133431e+00 3.060242888966986e+00 1.66445e-10 2.01798e-09 3 4.062202823133710e+00 4.062202823090603e+00 4.31069e-11 5.96227e-10 ----------------------------------------------------------------------------------------------------- 2 Nb 1 5.139958760013972e+00 5.139958760214403e+00 2.00431e-10 7.77656e-09 2 -3.708683404230968e-01 -3.708683426403670e-01 2.21727e-09 5.38896e-09 3 1.732019789433062e+00 1.732019789265581e+00 1.67482e-10 1.92349e-09 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -7.838830520809077e-01 -7.838830532460371e-01 1.16513e-09 1.27050e-08 2 1.947144783042212e+00 1.947144783512035e+00 4.69823e-10 1.04416e-08 3 2.852261619821758e+00 2.852261619236471e+00 5.85287e-10 2.96065e-09 ----------------------------------------------------------------------------------------------------- 4 Nb 1 2.888912604952340e+00 2.888912604608089e+00 3.44251e-10 2.69167e-09 2 2.192937823445500e+00 2.192937823321487e+00 1.24013e-10 3.39301e-10 3 -5.665085615281960e-01 -5.665085618187289e-01 2.90533e-10 7.14935e-09 ----------------------------------------------------------------------------------------------------- 5 Nb 1 -1.972458724727221e-01 -1.972458723300604e-01 1.42662e-10 3.16418e-09 2 6.474762298398968e+00 6.474762298179015e+00 2.19953e-10 3.37918e-09 3 5.459271825782002e+00 5.459271825568617e+00 2.13385e-10 3.09814e-09 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -1.383281909101371e+01 -1.383281909028851e+01 7.25201e-10 2.04949e-08 * 2 6.043559269618552e-01 6.043559269684809e-01 6.62570e-12 5.75350e-09 3 1.403157903116441e+01 1.403157903123118e+01 6.67626e-11 3.04298e-09 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -2.851230832416577e+00 -2.851230832617930e+00 2.01354e-10 1.28217e-09 2 5.374384245136484e+00 5.374384244133538e+00 1.00295e-09 1.58159e-08 * 3 -5.619604925449454e+00 -5.619604925964960e+00 5.15506e-10 4.38247e-09 ----------------------------------------------------------------------------------------------------- 8 Nb 1 2.364574297165757e+00 2.364574296885098e+00 2.80658e-10 2.06459e-09 2 -3.600156165430418e+00 -3.600156165447353e+00 1.69349e-11 2.54498e-09 3 -3.309591449746657e+00 -3.309591449847483e+00 1.00826e-10 4.65496e-09 ----------------------------------------------------------------------------------------------------- 9 Nb 1 8.854110479360079e+00 8.854110479502040e+00 1.41961e-10 2.04368e-09 2 5.119427513052509e+00 5.119427512608211e+00 4.44298e-10 3.15570e-09 3 1.433083854430769e+01 1.433083854382771e+01 4.79979e-10 2.41375e-09 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -3.397726101138525e+00 -3.397726102368702e+00 1.23018e-09 3.05503e-09 2 -6.190942865572833e+00 -6.190942865522609e+00 5.02238e-11 2.03049e-09 3 4.893224219037897e+00 4.893224218749030e+00 2.88868e-10 1.11575e-09 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -5.335833166534498e+00 -5.335833166564744e+00 3.02460e-11 3.85295e-10 2 1.058237049075544e+00 1.058237049429447e+00 3.53904e-10 4.04435e-09 3 -4.734306536761400e+00 -4.734306536515626e+00 2.45774e-10 4.40899e-09 ----------------------------------------------------------------------------------------------------- 12 Nb 1 8.948443264387564e+00 8.948443263835999e+00 5.51564e-10 2.67446e-08 * 2 -1.337028431154035e+01 -1.337028431180250e+01 2.62149e-10 1.00037e-08 3 -7.016436459408448e+00 -7.016436459393218e+00 1.52296e-11 1.19001e-08 ----------------------------------------------------------------------------------------------------- 13 Nb 1 1.571901314796062e+00 1.571901314490029e+00 3.06033e-10 1.67808e-09 2 -3.991962072955770e-01 -3.991962073428635e-01 4.72865e-11 6.65390e-10 3 -3.166451112090872e+00 -3.166451112214406e+00 1.23534e-10 1.78852e-10 ----------------------------------------------------------------------------------------------------- 14 Nb 1 -8.734762736234154e+00 -8.734762736116647e+00 1.17508e-10 4.88609e-09 2 -1.061257659793057e+01 -1.061257659819636e+01 2.65793e-10 2.59758e-09 3 7.932309955840649e+00 7.932309955956084e+00 1.15435e-10 2.86215e-09 ----------------------------------------------------------------------------------------------------- 15 Nb 1 3.033792936761528e+00 3.033792937791727e+00 1.03020e-09 2.02039e-09 2 4.188341373193193e+00 4.188341372725032e+00 4.68162e-10 3.28700e-09 3 2.031255244760397e-01 2.031255247381619e-01 2.62122e-10 3.11691e-09 ----------------------------------------------------------------------------------------------------- 16 Nb 1 8.089064404315142e-01 8.089064408351945e-01 4.03680e-10 4.24125e-10 2 2.616225274979820e+00 2.616225274954300e+00 2.55200e-11 2.46971e-09 3 -2.120719503464138e+00 -2.120719503007527e+00 4.56611e-10 2.51034e-09 ----------------------------------------------------------------------------------------------------- 17 Nb 1 1.212363624459638e+01 1.212363624499043e+01 3.94051e-10 9.23391e-10 2 1.135742886853081e+01 1.135742886884345e+01 3.12642e-10 1.34278e-09 3 5.899329379900790e+00 5.899329379913785e+00 1.29949e-11 1.09640e-08 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -5.219160993191300e+00 -5.219160993936049e+00 7.44748e-10 7.08429e-09 2 -5.082196042245977e+00 -5.082196043793877e+00 1.54790e-09 1.16614e-08 3 4.908520949922569e+00 4.908520945771663e+00 4.15091e-09 5.15991e-09 ----------------------------------------------------------------------------------------------------- 19 Nb 1 -6.994236721184335e+00 -6.994236723592169e+00 2.40783e-09 3.08503e-09 2 1.047717299184081e+01 1.047717299135636e+01 4.84450e-10 3.67047e-09 3 -9.873866911239748e+00 -9.873866911350047e+00 1.10299e-10 2.52671e-09 ----------------------------------------------------------------------------------------------------- 20 Nb 1 1.449652963630065e+01 1.449652963805354e+01 1.75288e-09 1.09945e-08 2 -8.612892902419313e+00 -8.612892902984667e+00 5.65354e-10 2.31447e-09 3 -1.159754497879134e+01 -1.159754498005466e+01 1.26332e-09 4.34351e-09 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -2.280351817858965e+00 -2.280351818111628e+00 2.52663e-10 1.15299e-09 2 1.652962827907946e+00 1.652962827376460e+00 5.31485e-10 4.21788e-07 * 3 -1.753765496741779e-01 -1.753765502569366e-01 5.82759e-10 2.50800e-09 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -2.422553362838393e-01 -2.422553359335050e-01 3.50334e-10 1.66538e-09 2 1.926914472594725e+00 1.926914472527931e+00 6.67937e-11 1.45559e-08 3 -3.241054594146874e+00 -3.241054595611151e+00 1.46428e-09 5.63440e-09 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -2.549120896064850e+00 -2.549120896104609e+00 3.97589e-11 4.85464e-09 2 2.824375055520273e+00 2.824375055857676e+00 3.37403e-10 9.70158e-10 3 -1.480962390210978e+00 -1.480962390515453e+00 3.04475e-10 1.78803e-09 ----------------------------------------------------------------------------------------------------- 24 Nb 1 -5.138963484529546e+00 -5.138963484408017e+00 1.21529e-10 7.37813e-09 2 -1.865857464395722e-01 -1.865857465345521e-01 9.49800e-11 2.45526e-09 3 -3.053634668030255e+00 -3.053634667256560e+00 7.73695e-10 8.47587e-09 ----------------------------------------------------------------------------------------------------- 25 Nb 1 -1.975849853610246e+00 -1.975849853682891e+00 7.26450e-11 8.53951e-09 2 5.400909271589537e+00 5.400909271201503e+00 3.88034e-10 9.41170e-09 3 -1.292903254271177e+00 -1.292903254176248e+00 9.49283e-11 5.37232e-09 ----------------------------------------------------------------------------------------------------- 26 Nb 1 -1.766387332080310e+00 -1.766387332027982e+00 5.23279e-11 2.03033e-09 2 4.434387974303128e-01 4.434387974363712e-01 6.05838e-12 1.69016e-09 3 3.495245040755850e+00 3.495245041326192e+00 5.70342e-10 1.14964e-08 ----------------------------------------------------------------------------------------------------- 27 Nb 1 -2.808226801476536e+00 -2.808226801324488e+00 1.52047e-10 3.00509e-09 2 3.496782769369010e+00 3.496782769259717e+00 1.09293e-10 3.97709e-09 3 1.052960586370535e+00 1.052960586325034e+00 4.55005e-11 1.87435e-09 ----------------------------------------------------------------------------------------------------- 28 Nb 1 1.375774695686285e+01 1.375774695670864e+01 1.54213e-10 3.75572e-09 2 -1.180829153042124e+01 -1.180829153154329e+01 1.12205e-09 4.16588e-09 3 -7.368899234466284e+00 -7.368899234551222e+00 8.49383e-11 8.76283e-10 ----------------------------------------------------------------------------------------------------- 29 Nb 1 2.969642154344924e+00 2.969642154100040e+00 2.44884e-10 3.04118e-09 2 1.188226452668261e+00 1.188226453779148e+00 1.11089e-09 1.95058e-09 3 4.654555085434676e+00 4.654555085234390e+00 2.00285e-10 2.53260e-09 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -4.839478351198554e+00 -4.839478351049118e+00 1.49435e-10 1.51385e-09 2 -6.951327225888814e+00 -6.951327226446110e+00 5.57296e-10 5.29666e-10 3 -1.297503000647072e+00 -1.297503000650888e+00 3.81561e-12 8.58036e-10 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -7.700082435885076e+00 -7.700082435724771e+00 1.60305e-10 4.16574e-09 2 1.129224849930861e+00 1.129224850053190e+00 1.22329e-10 3.09974e-09 3 -7.563222671000471e+00 -7.563222671698383e+00 6.97912e-10 5.43184e-09 ----------------------------------------------------------------------------------------------------- 32 Nb 1 -3.111753297224202e+00 -3.111753297532802e+00 3.08600e-10 1.69726e-09 2 -5.348177598194302e+00 -5.348177598259119e+00 6.48175e-11 3.27244e-09 3 -2.028857574454111e+00 -2.028857574504464e+00 5.03535e-11 1.62355e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 2, direction = 2: |F_model - F_numer| error = ----------------------- = 5.97859e-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 = Zr | a0 = 4.539433479309082 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 1.180999854574729e+00 1.180999854589980e+00 1.52514e-11 3.79124e-10 2 4.504256001531828e-01 4.504256002489426e-01 9.57598e-11 8.45325e-10 3 4.216374010183799e-01 4.216374009576557e-01 6.07242e-11 4.14012e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 5.667730605684524e-01 5.667730604355707e-01 1.32882e-10 3.10194e-09 2 -1.478812870259316e-02 -1.478812880682918e-02 1.04236e-10 5.01584e-10 3 -5.759233320350301e-01 -5.759233318240485e-01 2.10982e-10 6.90256e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 2.300965004483450e-01 2.300965005236895e-01 7.53445e-11 1.43516e-09 2 3.047627318551353e-01 3.047627318858447e-01 3.07094e-11 3.69365e-09 3 1.002104756909226e+00 1.002104757169997e+00 2.60771e-10 3.27042e-09 ----------------------------------------------------------------------------------------------------- 4 Zr 1 8.696910191522121e-02 8.696910197268755e-02 5.74663e-11 1.51243e-09 2 1.056441067525254e+00 1.056441067113662e+00 4.11592e-10 8.61025e-09 3 1.537080158382030e+00 1.537080158433267e+00 5.12368e-11 2.10165e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -3.667325877875054e-01 -3.667325876938718e-01 9.36335e-11 1.64779e-09 2 2.725600810865702e+00 2.725600811190910e+00 3.25209e-10 1.45223e-09 3 2.035474230294836e+00 2.035474230274466e+00 2.03708e-11 3.37951e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -1.469483786757678e+00 -1.469483784718482e+00 2.03920e-09 3.53363e-09 2 1.074335170516479e-01 1.074335171988462e-01 1.47198e-10 1.10468e-09 3 1.271381365701282e+00 1.271381365449602e+00 2.51680e-10 9.22957e-09 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -1.104882045665072e+00 -1.104882045714076e+00 4.90039e-11 3.76876e-10 2 1.100761541350979e+00 1.100761541261746e+00 8.92331e-11 5.35240e-10 3 5.970994316793676e-01 5.970994316351750e-01 4.41926e-11 5.21617e-09 ----------------------------------------------------------------------------------------------------- 8 Zr 1 3.038871874761543e-01 3.038871870601052e-01 4.16049e-10 2.22117e-09 2 -3.442687795469955e-01 -3.442687798213205e-01 2.74325e-10 2.55301e-09 3 5.702224877733829e-01 5.702224876493324e-01 1.24051e-10 7.15970e-09 ----------------------------------------------------------------------------------------------------- 9 Zr 1 2.209684091733187e+00 2.209684091801092e+00 6.79048e-11 7.74073e-10 2 -7.362813094209533e-01 -7.362813098760335e-01 4.55080e-10 1.42034e-09 3 2.743918430307982e+00 2.743918430479627e+00 1.71645e-10 3.08764e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -1.628212932684145e+00 -1.628212932951717e+00 2.67572e-10 3.38273e-09 2 -5.337551238264879e-01 -5.337551239010759e-01 7.45880e-11 3.25238e-10 3 5.344785078759654e-01 5.344785079914551e-01 1.15490e-10 4.54170e-09 ----------------------------------------------------------------------------------------------------- 11 Zr 1 1.091927441278593e+00 1.091927441170412e+00 1.08181e-10 3.99941e-09 2 8.732675075136839e-01 8.732675074664089e-01 4.72750e-11 4.45119e-09 3 -1.912612143562259e+00 -1.912612143264635e+00 2.97624e-10 4.18469e-09 ----------------------------------------------------------------------------------------------------- 12 Zr 1 2.023892723117919e+00 2.023892722612280e+00 5.05639e-10 1.41974e-09 2 -1.411394639232510e+00 -1.411394639632393e+00 3.99883e-10 1.15327e-09 3 -3.025921567470329e-01 -3.025921565221463e-01 2.24887e-10 9.36700e-10 ----------------------------------------------------------------------------------------------------- 13 Zr 1 6.833838867581626e-01 6.833838863669950e-01 3.91168e-10 2.21028e-09 2 -1.703395373162412e+00 -1.703395373428217e+00 2.65805e-10 5.66840e-10 3 -6.889229684041588e-01 -6.889229681843478e-01 2.19811e-10 2.62053e-09 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -1.620550774414585e+00 -1.620550774397126e+00 1.74591e-11 4.46855e-09 2 -2.078361838908924e+00 -2.078361838880060e+00 2.88640e-11 3.74550e-10 3 2.428719028439356e+00 2.428719028587345e+00 1.47989e-10 1.03781e-09 ----------------------------------------------------------------------------------------------------- 15 Zr 1 -1.169736861704138e+00 -1.169736861562604e+00 1.41534e-10 3.88209e-09 2 8.118717606447337e-01 8.118717605286057e-01 1.16128e-10 1.83227e-09 3 -8.194349976842779e-01 -8.194349976118116e-01 7.24663e-11 1.42559e-09 ----------------------------------------------------------------------------------------------------- 16 Zr 1 6.865375986694713e-01 6.865375993462739e-01 6.76803e-10 2.76823e-09 2 6.102647355820712e-01 6.102647354063779e-01 1.75693e-10 1.99724e-09 3 2.224159790346476e+00 2.224159790285418e+00 6.10574e-11 5.54590e-09 ----------------------------------------------------------------------------------------------------- 17 Zr 1 2.396780552797094e+00 2.396780552536352e+00 2.60742e-10 3.95666e-09 2 2.391115324969015e+00 2.391115324875383e+00 9.36327e-11 1.69087e-09 3 -2.019501001494576e-01 -2.019501001952513e-01 4.57938e-11 3.60483e-10 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -1.223987968951084e-01 -1.223987974159064e-01 5.20798e-10 4.27587e-09 2 -1.132615402682426e+00 -1.132615402223045e+00 4.59381e-10 9.54005e-10 3 1.313686876243982e+00 1.313686875957469e+00 2.86513e-10 9.13996e-10 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -2.847671797946878e-02 -2.847672010347799e-02 2.12401e-09 1.46942e-08 * 2 2.823111358449616e+00 2.823111358428685e+00 2.09308e-11 6.40583e-10 3 -2.339132802661239e+00 -2.339132801016594e+00 1.64465e-09 8.13374e-08 * ----------------------------------------------------------------------------------------------------- 20 Zr 1 2.048547640830973e+00 2.048547640968247e+00 1.37274e-10 1.41895e-09 2 -7.134543260666252e-01 -7.134543259382667e-01 1.28358e-10 9.11202e-10 3 -2.290451251618134e+00 -2.290451251676553e+00 5.84190e-11 2.97342e-09 ----------------------------------------------------------------------------------------------------- 21 Zr 1 -6.348219095153143e-01 -6.348219035564964e-01 5.95882e-09 9.60414e-09 2 7.273905715053052e-01 7.273905711868666e-01 3.18439e-10 5.24208e-10 3 -4.886088889970635e-01 -4.886088928001279e-01 3.80306e-09 7.87213e-09 ----------------------------------------------------------------------------------------------------- 22 Zr 1 -5.984438240482326e-01 -5.984438234209563e-01 6.27276e-10 8.11574e-10 2 -9.064990884026495e-01 -9.064990882353764e-01 1.67273e-10 2.58085e-09 3 -3.628774727871523e-01 -3.628774726880758e-01 9.90765e-11 9.44349e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.734381184825244e+00 -1.734381184558745e+00 2.66499e-10 1.40699e-09 2 2.373824347443380e+00 2.373824347249523e+00 1.93857e-10 2.87270e-09 3 -1.815785068849521e+00 -1.815785068907299e+00 5.77780e-11 1.84780e-09 ----------------------------------------------------------------------------------------------------- 24 Zr 1 -9.060600486672293e-01 -9.060600488354599e-01 1.68231e-10 4.03968e-09 2 -3.121553240639396e-01 -3.121553240224960e-01 4.14436e-11 9.80933e-09 3 3.107545752340843e-01 3.107545751567660e-01 7.73183e-11 4.96221e-09 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -1.213306436735092e+00 -1.213306436759533e+00 2.44411e-11 4.32036e-09 2 2.005271971530848e-01 2.005271971995201e-01 4.64352e-11 1.50882e-09 3 2.068010686676740e+00 2.068010686041063e+00 6.35678e-10 1.27809e-09 ----------------------------------------------------------------------------------------------------- 26 Zr 1 7.701475468461267e-01 7.701475471269458e-01 2.80819e-10 3.15856e-09 2 -3.862134932011387e-01 -3.862134931355050e-01 6.56337e-11 2.71628e-09 3 -4.635186713055815e-01 -4.635186709754854e-01 3.30096e-10 3.65584e-09 ----------------------------------------------------------------------------------------------------- 27 Zr 1 6.010042048618154e-01 6.010042040467169e-01 8.15098e-10 4.64481e-09 2 -2.479838739464552e-01 -2.479838734497452e-01 4.96710e-10 9.82300e-09 3 -1.244905855524677e+00 -1.244905855868522e+00 3.43845e-10 1.00108e-06 * ----------------------------------------------------------------------------------------------------- 28 Zr 1 1.316281419172986e+00 1.316281419333627e+00 1.60640e-10 8.78023e-10 2 -2.267739869168839e+00 -2.267739869046116e+00 1.22723e-10 4.52158e-10 3 -1.596213230746151e+00 -1.596213230714604e+00 3.15463e-11 8.70392e-10 ----------------------------------------------------------------------------------------------------- 29 Zr 1 5.870712258162583e-01 5.870712256247449e-01 1.91513e-10 1.72401e-08 * 2 3.883761637455513e-01 3.883761634594401e-01 2.86111e-10 1.03878e-08 3 -2.531946884710486e-01 -2.531946882248294e-01 2.46219e-10 3.59123e-09 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -2.137724934373794e+00 -2.137724932937923e+00 1.43587e-09 1.80102e-09 2 -2.388318417198288e+00 -2.388318418954364e+00 1.75608e-09 1.62368e-08 * 3 4.787525067871000e-01 4.787525070349020e-01 2.47802e-10 4.17390e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -1.785305020326251e+00 -1.785305020343075e+00 1.68234e-11 3.61891e-09 2 4.870932006385497e-01 4.870932006900289e-01 5.14792e-11 3.52400e-09 3 -1.973562690115738e+00 -1.973562690136543e+00 2.08054e-11 1.67933e-09 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -2.634661744866303e-01 -2.634661744307671e-01 5.58632e-11 2.13312e-09 2 -2.255042448915656e+00 -2.255042449361316e+00 4.45660e-10 8.08702e-09 3 -2.207793914011670e+00 -2.207793914038485e+00 2.68150e-11 7.87725e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 21, direction = 1: |F_model - F_numer| error = ----------------------- = 9.38660e-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 = Nb Zr | a0 = 4.389961267640501 | (Configuration in file "config-NbZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 5.512543404430514e+00 5.512543404611725e+00 1.81211e-10 1.05651e-10 2 4.770666318669962e+00 4.770666318755432e+00 8.54703e-11 2.67126e-08 * 3 2.759271897426117e+00 2.759271897460331e+00 3.42135e-11 5.19951e-10 ----------------------------------------------------------------------------------------------------- 2 Nb 1 9.576245582449999e-01 9.576245583305114e-01 8.55115e-11 6.13922e-09 2 -3.612714196607010e+00 -3.612714199374590e+00 2.76758e-09 9.93368e-09 3 3.600095534156209e+00 3.600095532884287e+00 1.27192e-09 4.99740e-09 ----------------------------------------------------------------------------------------------------- 3 Nb 1 3.842578949814418e+00 3.842578952113891e+00 2.29947e-09 6.62034e-09 2 1.364175121744038e+00 1.364175121817428e+00 7.33902e-11 2.24443e-09 3 -2.028890941473508e+00 -2.028890940578884e+00 8.94623e-10 1.71789e-09 ----------------------------------------------------------------------------------------------------- 4 Zr 1 5.566059530953839e-01 5.566059526659622e-01 4.29422e-10 8.04894e-09 2 -1.104956042955393e-01 -1.104956038637222e-01 4.31817e-10 9.00224e-10 3 -1.643944973826321e+00 -1.643944973188636e+00 6.37685e-10 6.39722e-09 ----------------------------------------------------------------------------------------------------- 5 Nb 1 -4.801745202027448e+00 -4.801745203077421e+00 1.04997e-09 4.20155e-08 * 2 6.725853296109688e+00 6.725853296526267e+00 4.16580e-10 1.35518e-09 3 8.979767969967533e+00 8.979767970126247e+00 1.58714e-10 8.73348e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -2.673531457338554e+00 -2.673531458400416e+00 1.06186e-09 4.00747e-09 2 -3.091125242191153e-01 -3.091125243315784e-01 1.12463e-10 2.32260e-10 3 2.563802797412918e+00 2.563802797101666e+00 3.11252e-10 3.24569e-09 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -2.825417676857493e+00 -2.825417677088776e+00 2.31283e-10 1.56809e-09 2 1.088871337471087e+00 1.088871337248019e+00 2.23069e-10 2.06369e-09 3 -1.612968726288074e+00 -1.612968725809071e+00 4.79003e-10 1.53621e-08 ----------------------------------------------------------------------------------------------------- 8 Zr 1 -3.443861508657741e-01 -3.443861511061151e-01 2.40341e-10 5.43460e-09 2 -1.188500701287949e+00 -1.188500701442813e+00 1.54863e-10 8.82462e-10 3 -4.715476413661560e-01 -4.715476426800929e-01 1.31394e-09 6.43999e-10 ----------------------------------------------------------------------------------------------------- 9 Nb 1 8.815137829457365e+00 8.815137829432478e+00 2.48868e-11 4.82310e-09 2 -1.514839067060354e+00 -1.514839067104274e+00 4.39200e-11 2.37505e-09 3 6.855766757425431e+00 6.855766757541217e+00 1.15786e-10 1.79390e-09 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -2.509378252641939e+00 -2.509378252621302e+00 2.06364e-11 6.62406e-10 2 -3.674964696712742e+00 -3.674964696839771e+00 1.27029e-10 1.08124e-08 3 2.091812525500380e+00 2.091812525283426e+00 2.16954e-10 6.38515e-10 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -2.197694480050179e+00 -2.197694479858463e+00 1.91716e-10 3.16215e-09 2 -3.769887448770678e-01 -3.769887451964205e-01 3.19353e-10 7.45371e-09 3 -4.490652959778081e+00 -4.490652959619529e+00 1.58552e-10 4.36203e-09 ----------------------------------------------------------------------------------------------------- 12 Zr 1 -2.257360743371934e-01 -2.257360736783687e-01 6.58825e-10 2.32631e-09 2 2.294260301255483e-01 2.294260302714203e-01 1.45872e-10 1.74652e-09 3 -1.364243047967873e+00 -1.364243047601598e+00 3.66275e-10 2.13920e-09 ----------------------------------------------------------------------------------------------------- 13 Zr 1 2.199213645961285e-01 2.199213647458850e-01 1.49757e-10 1.21884e-09 2 -9.643559635723541e-01 -9.643559690294060e-01 5.45705e-09 5.66313e-09 3 1.444355375518128e+00 1.444355374864273e+00 6.53854e-10 2.62541e-09 ----------------------------------------------------------------------------------------------------- 14 Nb 1 -8.767550858999894e-01 -8.767550860632709e-01 1.63281e-10 4.05284e-10 2 1.081886320611717e-02 1.081886309958657e-02 1.06531e-10 1.97299e-09 3 6.430273089302339e-01 6.430273091238993e-01 1.93665e-10 2.29715e-09 ----------------------------------------------------------------------------------------------------- 15 Nb 1 -3.627103235151291e+00 -3.627103233628930e+00 1.52236e-09 5.70729e-09 2 -1.824455851812275e+00 -1.824455851701737e+00 1.10538e-10 1.12931e-08 3 5.508217410893609e-02 5.508217364728740e-02 4.61649e-10 5.14218e-09 ----------------------------------------------------------------------------------------------------- 16 Nb 1 2.542821164888799e+00 2.542821166006820e+00 1.11802e-09 4.41759e-09 2 -2.345015438366888e+00 -2.345015435988674e+00 2.37821e-09 1.76472e-08 * 3 5.001088770806557e-01 5.001088778444629e-01 7.63807e-10 3.26811e-09 ----------------------------------------------------------------------------------------------------- 17 Zr 1 2.842122793331135e+00 2.842122794837604e+00 1.50647e-09 9.67286e-09 2 1.264431194095069e+00 1.264431194163853e+00 6.87843e-11 2.35029e-09 3 -1.148680689075323e+00 -1.148680688494716e+00 5.80608e-10 9.61347e-10 ----------------------------------------------------------------------------------------------------- 18 Zr 1 8.390065484841890e-01 8.390065487198084e-01 2.35619e-10 2.81651e-09 2 -5.316736486137257e-01 -5.316736485458665e-01 6.78592e-11 6.19895e-09 3 -1.571788345780542e+00 -1.571788345175695e+00 6.04847e-10 2.46677e-09 ----------------------------------------------------------------------------------------------------- 19 Zr 1 1.861984503199555e+00 1.861984504278141e+00 1.07859e-09 2.94684e-09 2 8.694732064893909e-01 8.694732058110668e-01 6.78324e-10 3.18338e-09 3 -1.607737139574956e+00 -1.607737139675428e+00 1.00472e-10 1.29372e-09 ----------------------------------------------------------------------------------------------------- 20 Zr 1 8.549856844367096e-01 8.549856841356215e-01 3.01088e-10 1.45480e-09 2 9.997950052185998e-01 9.997950047325862e-01 4.86014e-10 4.67751e-09 3 -1.068089585891726e+00 -1.068089586098355e+00 2.06630e-10 1.68896e-09 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -3.257623651661518e+00 -3.257623651175387e+00 4.86131e-10 3.16441e-08 * 2 4.084987313416615e+00 4.084987312661133e+00 7.55482e-10 2.52402e-09 3 -3.324714201637143e+00 -3.324714202010834e+00 3.73690e-10 1.18871e-08 ----------------------------------------------------------------------------------------------------- 22 Zr 1 -1.448663883736492e+00 -1.448663883292766e+00 4.43726e-10 5.58541e-09 2 -4.922833311790832e-01 -4.922833316266290e-01 4.47546e-10 5.61867e-09 3 -7.272866262294224e-01 -7.272866261951736e-01 3.42488e-11 1.23456e-09 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -2.895498599611784e+00 -2.895498599644403e+00 3.26192e-11 7.99698e-11 2 2.611768626264638e+00 2.611768626604768e+00 3.40130e-10 3.21193e-09 3 -3.041266372425860e+00 -3.041266372296685e+00 1.29175e-10 4.82614e-08 * ----------------------------------------------------------------------------------------------------- 24 Zr 1 -7.641878723441720e-01 -7.641878728431880e-01 4.99016e-10 2.59951e-09 2 -1.334206433606348e+00 -1.334206433860249e+00 2.53900e-10 5.07955e-10 3 -1.547429130946751e+00 -1.547429130810888e+00 1.35864e-10 3.65768e-10 ----------------------------------------------------------------------------------------------------- 25 Nb 1 3.078132023029295e+00 3.078132023212646e+00 1.83351e-10 2.14912e-09 2 8.451861983834972e-01 8.451861983440655e-01 3.94317e-11 2.38061e-09 3 3.687952208456937e+00 3.687952209051770e+00 5.94833e-10 4.31811e-09 ----------------------------------------------------------------------------------------------------- 26 Nb 1 -2.763667388479359e+00 -2.763667388500565e+00 2.12066e-11 3.97342e-09 2 -3.348022887151966e+00 -3.348022887637084e+00 4.85118e-10 1.37862e-09 3 3.462641197884071e+00 3.462641198802840e+00 9.18770e-10 9.13870e-10 ----------------------------------------------------------------------------------------------------- 27 Nb 1 -1.323924560833704e+00 -1.323924560061433e+00 7.72271e-10 3.67315e-09 2 1.431136492650797e+00 1.431136492533887e+00 1.16910e-10 1.22935e-09 3 -2.989970528654623e+00 -2.989970528693850e+00 3.92277e-11 4.95921e-09 ----------------------------------------------------------------------------------------------------- 28 Zr 1 2.742304214090461e+00 2.742304214035970e+00 5.44906e-11 9.11941e-10 2 -2.668351084773961e+00 -2.668351085005556e+00 2.31596e-10 7.20865e-10 3 -3.405955267491253e+00 -3.405955267556837e+00 6.55840e-11 1.24482e-09 ----------------------------------------------------------------------------------------------------- 29 Nb 1 1.097323830085030e+00 1.097323829986697e+00 9.83325e-11 3.28613e-09 2 1.433585178871678e+00 1.433585179032986e+00 1.61308e-10 4.06339e-10 3 -1.973225931636928e+00 -1.973225931838401e+00 2.01473e-10 1.15235e-09 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -1.585883292773932e+00 -1.585883293075944e+00 3.02012e-10 1.21039e-08 2 -1.137981097289593e+00 -1.137981097396981e+00 1.07388e-10 1.70603e-09 3 -4.229510627912443e-01 -4.229510630989539e-01 3.07710e-10 2.67845e-09 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -1.221631613980802e-01 -1.221631613008563e-01 9.72239e-11 2.02664e-09 2 -1.275037224355681e+00 -1.275037224370787e+00 1.51064e-11 1.76073e-09 3 -4.624177061913756e-01 -4.624177061286650e-01 6.27106e-11 1.54037e-09 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -1.519732795175080e+00 -1.519732795510713e+00 3.35633e-10 2.61780e-09 2 -1.021175686935070e+00 -1.021175687009428e+00 7.43581e-11 4.00607e-09 3 -1.739923744840389e+00 -1.739923744317620e+00 5.22768e-10 2.87265e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 14, direction = 2: |F_model - F_numer| error = ----------------------- = 9.84675e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.84675e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 9.84675e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.