!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_StarikovSmirnova_2021_ZrNb__SM_993852507257_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 = 2.6104888916015625 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 -1.454223240178645e+03 -6.941248863500767e+02 7.60098e+02 3.80642e-07 2 -1.007086882845548e+03 -4.868434998794846e+02 5.20243e+02 2.79189e-05 * 3 -1.203694474536214e+03 -5.840674735524321e+02 6.19627e+02 3.95855e-08 ----------------------------------------------------------------------------------------------------- 2 Nb 1 2.080118942908118e+02 2.569437243911677e+02 4.89318e+01 1.39420e-06 2 -5.871323619599764e+02 1.703395035748737e+02 7.57472e+02 1.37172e-07 3 -2.624210380777470e+03 -5.261165921727113e+01 2.57160e+03 1.09643e-07 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -4.914811144791686e+02 2.038439503443346e+02 6.95325e+02 8.60764e-08 2 -2.377869006924058e+03 -5.577467509585870e+01 2.32209e+03 1.15100e-07 3 4.202468563161713e+01 2.144932122962911e+02 1.72469e+02 1.73595e-07 ----------------------------------------------------------------------------------------------------- 4 Nb 1 -2.833369237650169e+03 -2.043120259447677e+01 2.81294e+03 1.34386e-08 2 -5.397103977470434e+02 1.730226179929308e+02 7.12733e+02 8.42328e-08 3 -6.822128785959945e+02 1.803655278075269e+02 8.62578e+02 1.10004e-07 ----------------------------------------------------------------------------------------------------- 5 Nb 1 -4.476803597964444e+01 6.658763216012288e+01 1.11356e+02 2.02547e-07 2 -1.853730248502134e+03 -2.650394885106755e+01 1.82723e+03 1.50683e-07 3 -1.600790360149636e+03 -1.145148037539905e+01 1.58934e+03 4.17139e-08 ----------------------------------------------------------------------------------------------------- 6 Nb 1 1.788432166029931e+03 2.258325681311203e+01 1.76585e+03 2.81990e-06 2 -5.535988339189779e+02 -3.911787208748829e+01 5.14481e+02 5.64669e-06 3 -1.921188355437371e+03 -2.515530250888559e+01 1.89603e+03 2.83063e-06 ----------------------------------------------------------------------------------------------------- 7 Nb 1 1.485546038592676e+03 2.688472614549983e+01 1.45866e+03 7.82735e-08 2 -1.406748042397966e+03 -7.350422136614009e+01 1.33324e+03 2.66923e-08 3 1.260093779415255e+02 -4.001277659723524e+01 1.66022e+02 4.25637e-08 ----------------------------------------------------------------------------------------------------- 8 Nb 1 6.485688720341290e+02 -2.246393463638233e+01 6.71033e+02 2.48276e-07 2 -4.154275338819801e+02 -1.488777369901319e+00 4.13939e+02 9.49863e-06 3 -7.381620067105316e+02 5.334412107290666e+00 7.43496e+02 1.15914e-06 ----------------------------------------------------------------------------------------------------- 9 Nb 1 -1.646924245971319e+03 -2.463703418596123e+01 1.62229e+03 1.27691e-07 2 5.532138690956950e+02 5.378733218262073e+01 4.99427e+02 1.41355e-07 3 -1.827497796556367e+03 -1.686653243234635e+01 1.81063e+03 5.04396e-04 * ----------------------------------------------------------------------------------------------------- 10 Nb 1 3.190666030030688e+02 -1.664536997270742e+02 4.85520e+02 4.52562e-08 2 1.987920392581131e+03 2.174210911374138e+01 1.96618e+03 3.62731e-08 3 -1.727469258019947e+03 -2.818984703036703e+01 1.69928e+03 7.47040e-07 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -2.374275565592926e+02 5.166779162783602e+00 2.42594e+02 6.78198e-03 * 2 -4.113479692654162e+02 2.266964704155544e+01 4.34018e+02 2.15081e-03 * 3 -2.187936996347177e+02 1.318905114349935e+01 2.31983e+02 3.83792e-08 ----------------------------------------------------------------------------------------------------- 12 Nb 1 -2.200602439153004e+03 -2.566517176565887e+01 2.17494e+03 9.69826e-05 * 2 1.705335687457660e+03 4.196585408778213e+01 1.66337e+03 2.61078e-08 3 -5.304937600843770e+02 1.615615077086164e+01 5.46650e+02 2.58998e-06 ----------------------------------------------------------------------------------------------------- 13 Nb 1 5.088808465011419e+02 -1.816458805820861e+02 6.90527e+02 1.41913e-05 * 2 8.959616148813221e+02 -1.941170683808564e+02 1.09008e+03 7.90202e-06 3 -1.891627596382332e+03 -2.525567478033263e+01 1.86637e+03 1.48836e-06 ----------------------------------------------------------------------------------------------------- 14 Nb 1 1.653125468754202e+03 7.929036106255652e+02 8.60222e+02 1.43512e-04 * 2 1.249383520979914e+03 5.980505668961993e+02 6.51333e+02 1.16217e-05 * 3 -1.241923932536257e+03 -5.971576520270622e+02 6.44766e+02 2.37073e-05 * ----------------------------------------------------------------------------------------------------- 15 Nb 1 1.794059496033858e+03 -8.614087141404811e+00 1.80267e+03 3.96575e-08 2 5.362587771060378e+02 -2.034785703797642e+02 7.39737e+02 4.03013e-06 3 -2.555596155986714e+02 1.952965181035530e+02 4.50856e+02 4.73932e-06 ----------------------------------------------------------------------------------------------------- 16 Nb 1 -3.532206216594716e+02 -2.669356833559954e+02 8.62849e+01 5.87650e-08 2 2.137200201866128e+03 2.883501523556175e+00 2.13432e+03 1.83439e-06 3 -4.137975341748560e+02 2.433210420865417e+02 6.57119e+02 1.36378e-06 ----------------------------------------------------------------------------------------------------- 17 Nb 1 -1.698256475426576e+03 -1.300837347411819e+01 1.68525e+03 5.58253e-07 2 -1.529633681187042e+03 -1.235342810117900e+01 1.51728e+03 8.78190e-07 3 3.800737395535055e+02 6.321132287966208e+01 3.16862e+02 2.38143e-07 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -4.225267631168546e+02 1.445638240446088e+01 4.36983e+02 6.57968e-08 2 -5.587274146321719e+02 1.395784444378291e+01 5.72685e+02 1.72050e-08 3 4.993774410011275e+02 2.269900956733116e+01 4.76678e+02 2.23570e-05 * ----------------------------------------------------------------------------------------------------- 19 Nb 1 -3.144687433499658e+02 1.880937007748907e+00 3.16350e+02 2.13576e-06 2 -1.797799154625125e+03 -1.796484097170618e+01 1.77983e+03 2.16567e-08 3 1.462137606702663e+03 4.367753095264224e+01 1.41846e+03 1.65600e-07 ----------------------------------------------------------------------------------------------------- 20 Nb 1 -1.519643773844950e+03 -1.417451509186337e+01 1.50547e+03 4.54638e-07 2 -8.970806716574381e+01 1.773242255526858e+01 1.07440e+02 1.33307e-06 3 1.564517034136741e+03 4.217741958900465e+01 1.52234e+03 2.88177e-06 ----------------------------------------------------------------------------------------------------- 21 Nb 1 1.022292479518153e+03 -7.786235240848119e+01 1.10015e+03 1.42041e-07 2 -2.469575897469848e+03 -3.039918642132908e+01 2.43918e+03 2.34154e-08 3 6.432770043005763e+02 -6.718654079101145e+01 7.10464e+02 7.57040e-06 ----------------------------------------------------------------------------------------------------- 22 Nb 1 2.194735755918143e+03 3.223503663852063e+01 2.16250e+03 1.46412e-06 2 -8.059658679690474e+02 9.138637747178967e+01 8.97352e+02 1.53655e-08 3 2.489855202337974e+02 -9.422418746958367e+01 3.43210e+02 1.95629e-07 ----------------------------------------------------------------------------------------------------- 23 Nb 1 9.677413635562125e+02 2.878720219256624e+02 6.79869e+02 1.48726e-07 2 -7.407441533728539e+02 -2.205036165001910e+02 5.20241e+02 1.23339e-07 3 1.001450192675129e+03 2.975786920354174e+02 7.03872e+02 9.87662e-05 * ----------------------------------------------------------------------------------------------------- 24 Nb 1 3.846846723455085e+02 -1.284196905716401e+02 5.13104e+02 6.00228e-08 2 -3.508586326821934e+02 8.704396336748277e+01 4.37903e+02 1.63460e-08 3 2.367314197018055e+03 1.823581267087815e+01 2.34908e+03 2.38399e-07 ----------------------------------------------------------------------------------------------------- 25 Nb 1 -1.920763899807677e+03 -1.980874316303623e+01 1.90096e+03 2.23052e-08 2 3.095820184392711e+02 -3.546424470179197e+00 3.13128e+02 1.59199e-07 3 1.812812425768807e+02 1.401953951945119e+00 1.79879e+02 5.52028e-06 ----------------------------------------------------------------------------------------------------- 26 Nb 1 -4.602347659562627e+02 -6.577303574013539e+00 4.53657e+02 3.53532e-08 2 2.323244333722530e+03 2.567772395471702e+01 2.29757e+03 4.12269e-08 3 6.646759006237767e+02 2.162668717206293e+00 6.62513e+02 8.80406e-06 ----------------------------------------------------------------------------------------------------- 27 Nb 1 -8.705616052339199e+02 7.372623557459473e+00 8.77934e+02 4.74443e-08 2 7.303886117208810e+02 -2.845270686822776e+01 7.58841e+02 3.29850e-08 3 2.209092671424298e+03 1.810640153365567e+01 2.19099e+03 2.64440e-07 ----------------------------------------------------------------------------------------------------- 28 Nb 1 -1.259421351628750e+03 -3.722360793211554e+01 1.22220e+03 5.56687e-08 2 1.034100063267575e+03 2.723263686866401e+01 1.00687e+03 5.22062e-08 3 1.294216561278980e+03 1.075836195195361e+01 1.28346e+03 2.40839e-06 ----------------------------------------------------------------------------------------------------- 29 Nb 1 6.630331024370728e+02 -1.938145429145449e+01 6.82415e+02 7.14703e-08 2 4.484131596755754e+02 -1.650815565410970e+01 4.64921e+02 2.57344e-08 3 3.697587285355671e+02 2.821236329932206e+01 3.41546e+02 1.84588e-07 ----------------------------------------------------------------------------------------------------- 30 Nb 1 2.074226346595046e+03 1.167946493822274e+01 2.06255e+03 2.66238e-08 2 1.799253807134457e+03 2.346250981343629e+01 1.77579e+03 1.80414e-08 3 3.963385063090042e+02 6.357926739274023e+01 3.32759e+02 2.58507e-05 * ----------------------------------------------------------------------------------------------------- 31 Nb 1 1.684761606187208e+03 1.290214520826686e+00 1.68347e+03 4.09054e-08 2 3.613687268881437e+02 1.460299419422564e+01 3.46766e+02 3.19656e-05 * 3 1.407756271810007e+03 3.829948192489887e+01 1.36946e+03 2.13032e-08 ----------------------------------------------------------------------------------------------------- 32 Nb 1 3.307271581985093e+02 -4.272792205991883e+00 3.35000e+02 7.08081e-07 2 1.424039361730804e+03 2.499933299901233e+01 1.39904e+03 2.62441e-06 3 2.019134967441492e+03 2.392294914031072e+01 1.99521e+03 9.94149e-08 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 1.30480e+03 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 = 4.609477996826172 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 1.694959472160565e+00 1.694959472054117e+00 1.06448e-10 1.78139e-09 2 2.098940148148717e+00 2.098940148053780e+00 9.49374e-11 8.68067e-10 3 2.124486938336464e+00 2.124486938502703e+00 1.66239e-10 8.54367e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -1.357529460318374e+00 -1.357529460595474e+00 2.77100e-10 6.06728e-09 2 -1.524040168398511e+00 -1.524040168597681e+00 1.99170e-10 7.12991e-09 3 -3.583854525197074e-01 -3.583854524603007e-01 5.94066e-11 4.87028e-09 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -1.593798446124895e+00 -1.593798446480146e+00 3.55251e-10 2.56241e-08 * 2 -4.514021473294930e-01 -4.514021472262884e-01 1.03205e-10 7.50004e-10 3 -1.446816305213974e+00 -1.446816304775969e+00 4.38005e-10 1.27902e-09 ----------------------------------------------------------------------------------------------------- 4 Zr 1 5.136215009778994e-01 5.136215008376093e-01 1.40290e-10 8.14323e-10 2 -1.335837695019010e+00 -1.335837695050113e+00 3.11038e-11 2.72092e-09 3 -1.635870203034290e+00 -1.635870203049109e+00 1.48188e-11 5.88799e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -1.952259293099087e-01 -1.952259296536470e-01 3.43738e-10 6.24176e-10 2 6.979018502285024e-01 6.979018507542117e-01 5.25709e-10 5.20739e-10 3 1.985943118710374e-01 1.985943119832502e-01 1.12213e-10 4.55622e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -6.511718510802343e-01 -6.511718512230323e-01 1.42798e-10 5.15570e-10 2 -2.068843294986369e-01 -2.068843297318332e-01 2.33196e-10 1.10794e-09 3 2.998779998515360e-01 2.998779999949285e-01 1.43393e-10 1.76295e-09 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -1.701292890859272e-01 -1.701292882924793e-01 7.93448e-10 3.07876e-09 2 6.194484335169383e-01 6.194484329307561e-01 5.86182e-10 6.43406e-09 3 4.340582283918788e-01 4.340582281883882e-01 2.03491e-10 1.45039e-09 ----------------------------------------------------------------------------------------------------- 8 Zr 1 7.883460772607840e-01 7.883460777240181e-01 4.63234e-10 7.32977e-09 2 -4.253247130689788e-01 -4.253247140379028e-01 9.68924e-10 5.63649e-09 3 -7.524167026272095e-01 -7.524167025453149e-01 8.18946e-11 5.86747e-09 ----------------------------------------------------------------------------------------------------- 9 Zr 1 2.793906176479733e-01 2.793906179431273e-01 2.95154e-10 1.88238e-09 2 -1.432318664805106e-02 -1.432318641386664e-02 2.34184e-10 3.96147e-09 3 5.424476092298488e-01 5.424476092831420e-01 5.32931e-11 8.62891e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -6.318882039368507e-01 -6.318882040062694e-01 6.94187e-11 3.16680e-09 2 6.504517118789264e-01 6.504517117362530e-01 1.42673e-10 3.26869e-10 3 1.365484784304839e-01 1.365484779653416e-01 4.65142e-10 1.11696e-08 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -1.083749840113148e+00 -1.083749840609172e+00 4.96024e-10 3.91977e-09 2 6.004540532897779e-01 6.004540528990258e-01 3.90752e-10 7.11581e-09 3 -1.331839858717564e+00 -1.331839858691303e+00 2.62610e-11 1.97129e-09 ----------------------------------------------------------------------------------------------------- 12 Zr 1 7.820942383443747e-01 7.820942369453759e-01 1.39900e-09 2.26823e-09 2 -8.775686768029151e-01 -8.775686774871175e-01 6.84202e-10 3.11062e-09 3 8.969221138117403e-02 8.969221125602628e-02 1.25148e-10 7.70134e-09 ----------------------------------------------------------------------------------------------------- 13 Zr 1 1.996341078331163e+00 1.996341079166016e+00 8.34853e-10 7.28508e-09 2 1.676068955138880e-01 1.676068955360675e-01 2.21795e-11 2.56151e-09 3 2.577450041392331e-01 2.577450025668741e-01 1.57236e-09 6.01028e-09 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -1.434903565176162e+00 -1.434903565234305e+00 5.81428e-11 1.78907e-09 2 -1.039959517545720e+00 -1.039959517472849e+00 7.28717e-11 2.88145e-09 3 1.398476235472285e+00 1.398476235536045e+00 6.37603e-11 1.40987e-09 ----------------------------------------------------------------------------------------------------- 15 Zr 1 -3.316620724329657e-01 -3.316620728464152e-01 4.13449e-10 1.23158e-09 2 1.464268104294575e+00 1.464268104429584e+00 1.35009e-10 5.32174e-09 3 -9.643490380400304e-01 -9.643490380589377e-01 1.89073e-11 1.51094e-09 ----------------------------------------------------------------------------------------------------- 16 Zr 1 1.787685916882740e+00 1.787685916906761e+00 2.40210e-11 1.01285e-09 2 -2.163754678982708e-01 -2.163754674629313e-01 4.35340e-10 3.05170e-10 3 -1.901284948156226e+00 -1.901284948142716e+00 1.35101e-11 6.32200e-10 ----------------------------------------------------------------------------------------------------- 17 Zr 1 4.495006045334976e-01 4.495006044057931e-01 1.27704e-10 2.13647e-09 2 8.211729051807066e-01 8.211729052126290e-01 3.19224e-11 2.35338e-09 3 3.384893787004394e-01 3.384893782778408e-01 4.22599e-10 1.46084e-09 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -1.102864539546548e+00 -1.102864540365235e+00 8.18688e-10 3.91762e-09 2 -2.237617159629806e+00 -2.237617159244639e+00 3.85167e-10 4.41109e-09 3 1.462092317960887e+00 1.462092317767149e+00 1.93739e-10 6.13793e-09 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -4.590303403764810e-01 -4.590303412049344e-01 8.28453e-10 5.18286e-09 2 7.894257470791414e-01 7.894257484704296e-01 1.39129e-09 1.24205e-09 3 -2.908596732891986e-01 -2.908596732195644e-01 6.96342e-11 3.13367e-09 ----------------------------------------------------------------------------------------------------- 20 Zr 1 1.110415695936765e+00 1.110415698216960e+00 2.28020e-09 1.06063e-08 2 3.839387684056111e-01 3.839387680162382e-01 3.89373e-10 6.07370e-09 3 -9.923908924799728e-01 -9.923908918797355e-01 6.00237e-10 3.03490e-09 ----------------------------------------------------------------------------------------------------- 21 Zr 1 1.758063016438654e+00 1.758063017336100e+00 8.97446e-10 2.39298e-09 2 -3.264798661978410e-01 -3.264798659981664e-01 1.99675e-10 4.94724e-09 3 9.864640202471340e-01 9.864640210343990e-01 7.87265e-10 4.54613e-09 ----------------------------------------------------------------------------------------------------- 22 Zr 1 3.628696354038721e-01 3.628696359932909e-01 5.89419e-10 2.19827e-09 2 -1.650233244352282e+00 -1.650233244274046e+00 7.82365e-11 3.13004e-08 * 3 1.395259433219466e+00 1.395259433320721e+00 1.01255e-10 5.58171e-09 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.666901706278305e+00 -1.666901705458741e+00 8.19564e-10 4.35053e-09 2 1.451653063664396e+00 1.451653063379951e+00 2.84444e-10 5.46683e-10 3 -2.098138829045526e+00 -2.098138828487918e+00 5.57607e-10 7.28026e-09 ----------------------------------------------------------------------------------------------------- 24 Zr 1 9.500985978190062e-01 9.500985978617204e-01 4.27142e-11 7.66932e-09 2 -8.639589057183675e-01 -8.639589083364169e-01 2.61805e-09 9.09745e-09 3 6.823612568432224e-01 6.823612584572322e-01 1.61401e-09 6.70480e-09 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -8.169837922259777e-01 -8.169837922716486e-01 4.56709e-11 1.08564e-09 2 1.288438067799679e+00 1.288438067774534e+00 2.51448e-11 1.38046e-09 3 9.144511381236319e-01 9.144511380408522e-01 8.27797e-11 3.99234e-09 ----------------------------------------------------------------------------------------------------- 26 Zr 1 -2.020626235589364e+00 -2.020626235575984e+00 1.33804e-11 2.84197e-08 * 2 1.202474053564206e+00 1.202474052635620e+00 9.28586e-10 3.37311e-09 3 1.895586857763328e+00 1.895586858329023e+00 5.65695e-10 3.91774e-09 ----------------------------------------------------------------------------------------------------- 27 Zr 1 -8.411712987649407e-01 -8.411712973593419e-01 1.40560e-09 8.76526e-09 2 8.021571891628391e-01 8.021571891469002e-01 1.59389e-11 1.14704e-09 3 7.826280802010408e-01 7.826280765038226e-01 3.69722e-09 2.24454e-09 ----------------------------------------------------------------------------------------------------- 28 Zr 1 1.408298303420926e+00 1.408298303424979e+00 4.05298e-12 3.40926e-09 2 -1.710470403824945e+00 -1.710470403655296e+00 1.69649e-10 1.49941e-09 3 -1.337643485850316e+00 -1.337643485790005e+00 6.03106e-11 2.15330e-09 ----------------------------------------------------------------------------------------------------- 29 Zr 1 1.986232408441609e+00 1.986232408576838e+00 1.35229e-10 5.69977e-09 2 1.701061569899017e+00 1.701061570407549e+00 5.08532e-10 1.47446e-08 3 5.921445394322117e-01 5.921445413786317e-01 1.94642e-09 9.93145e-08 * ----------------------------------------------------------------------------------------------------- 30 Zr 1 -9.330440869810589e-01 -9.330440871101032e-01 1.29044e-10 2.40954e-09 2 -9.767422921651733e-01 -9.767422922445432e-01 7.93700e-11 4.73816e-09 3 4.664102641419989e-01 4.664102643363377e-01 1.94339e-10 6.57073e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -9.788702787861958e-01 -9.788702788347630e-01 4.85672e-11 2.30497e-09 2 -1.804781734818083e-01 -1.804781736943959e-01 2.12588e-10 8.46412e-10 3 -1.098083223228129e+00 -1.098083223323212e+00 9.50824e-11 3.34036e-09 ----------------------------------------------------------------------------------------------------- 32 Zr 1 4.016337725275066e-01 4.016337725859616e-01 5.84550e-11 2.38892e-09 2 -7.016966140471097e-01 -7.016966140958156e-01 4.87059e-11 3.45072e-10 3 -7.897356915351572e-01 -7.897356921421911e-01 6.07034e-10 2.00377e-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 = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 1.63500e-08 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 = 4.300173268275832 | (Configuration in file "config-NbZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 1.833002322998945e+00 1.833002322864105e+00 1.34840e-10 8.32187e-10 2 1.941637537441653e+00 1.941637537488108e+00 4.64557e-11 2.45465e-10 3 1.055303907080521e+00 1.055303906981849e+00 9.86720e-11 9.46678e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -1.084679177155780e+00 -1.084679177135061e+00 2.07192e-11 3.75525e-09 2 5.344497109693415e-01 5.344497107424737e-01 2.26868e-10 5.47843e-09 3 -1.822892849379700e-01 -1.822892849961326e-01 5.81626e-11 6.76774e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -1.038334538375671e+00 -1.038334538254678e+00 1.20993e-10 5.61506e-10 2 -7.699744954725788e-01 -7.699744952485242e-01 2.24055e-10 4.29565e-09 3 -6.478057639222437e-02 -6.478057621917421e-02 1.73050e-10 9.41354e-09 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -1.047652709006647e+00 -1.047652708702173e+00 3.04475e-10 1.32524e-09 2 -3.862320819869886e-01 -3.862320816727148e-01 3.14274e-10 1.91329e-09 3 -2.112012626112558e-01 -2.112012623750769e-01 2.36179e-10 1.98964e-09 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -6.332701429794075e-01 -6.332701430716683e-01 9.22608e-11 2.80100e-09 2 -1.195820111233882e+00 -1.195820111229202e+00 4.68003e-12 3.65149e-10 3 -5.417681358293629e-01 -5.417681361794158e-01 3.50053e-10 1.55934e-09 ----------------------------------------------------------------------------------------------------- 6 Zr 1 1.589490988370714e+00 1.589490988284324e+00 8.63900e-11 3.94957e-09 2 5.905314099859982e-01 5.905314110289833e-01 1.04299e-09 2.72157e-09 3 -1.552652299174639e+00 -1.552652299034187e+00 1.40452e-10 6.42915e-08 * ----------------------------------------------------------------------------------------------------- 7 Zr 1 2.497209297860328e-01 2.497209296468238e-01 1.39209e-10 9.62921e-10 2 -6.345058514321527e-01 -6.345058515525157e-01 1.20363e-10 5.38472e-08 * 3 5.023822131993833e-01 5.023822134363863e-01 2.37003e-10 4.48866e-08 * ----------------------------------------------------------------------------------------------------- 8 Zr 1 -1.444769415514350e+00 -1.444769415103672e+00 4.10678e-10 2.68452e-09 2 5.367706930106253e-01 5.367706928465874e-01 1.64038e-10 1.59783e-09 3 1.937937632630191e+00 1.937937632308694e+00 3.21497e-10 3.19160e-09 ----------------------------------------------------------------------------------------------------- 9 Zr 1 1.283473224939975e+00 1.283473225164895e+00 2.24921e-10 3.73653e-09 2 8.264375043666242e-01 8.264375045100469e-01 1.43423e-10 1.40034e-09 3 1.313324109382766e+00 1.313324109260094e+00 1.22671e-10 8.79548e-09 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -1.281954558268996e-01 -1.281954556399923e-01 1.86907e-10 1.43664e-09 2 -4.339415673532841e+00 -4.339415672777685e+00 7.55156e-10 3.58945e-09 3 3.698030241782847e+00 3.698030241804896e+00 2.20486e-11 1.80043e-09 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -1.704487634485536e+00 -1.704487634336467e+00 1.49068e-10 2.82031e-09 2 -2.170128666214363e-01 -2.170128669156828e-01 2.94247e-10 5.48144e-09 3 -3.032948773857467e+00 -3.032948772872045e+00 9.85422e-10 6.18813e-09 ----------------------------------------------------------------------------------------------------- 12 Nb 1 1.397622798746670e+00 1.397622798776456e+00 2.97857e-11 4.99168e-10 2 -1.558793691729499e+00 -1.558793691316420e+00 4.13079e-10 8.41403e-09 3 1.374727012465453e+00 1.374727012521110e+00 5.56561e-11 2.61962e-09 ----------------------------------------------------------------------------------------------------- 13 Nb 1 -2.345948197283899e-01 -2.345948201693847e-01 4.40995e-10 8.13382e-10 2 9.738074550705632e-01 9.738074593836804e-01 4.31312e-09 5.88565e-08 * 3 -7.000210352104252e-02 -7.000210452882737e-02 1.00778e-09 1.64191e-07 * ----------------------------------------------------------------------------------------------------- 14 Nb 1 -1.745331735761426e+00 -1.745331735803219e+00 4.17932e-11 7.20281e-10 2 -1.297452014604050e+00 -1.297452014604075e+00 2.46470e-14 2.79885e-09 3 2.701350465675262e+00 2.701350465450538e+00 2.24724e-10 9.42454e-10 ----------------------------------------------------------------------------------------------------- 15 Nb 1 8.034303996326504e-01 8.034304005690623e-01 9.36412e-10 5.94496e-09 2 2.291364529252435e+00 2.291364527927107e+00 1.32533e-09 1.09244e-08 3 1.262917514878122e+00 1.262917514882690e+00 4.56790e-12 3.64052e-09 ----------------------------------------------------------------------------------------------------- 16 Zr 1 1.058901864886942e+00 1.058901865571331e+00 6.84389e-10 4.20341e-09 2 2.653832295162947e+00 2.653832294818716e+00 3.44231e-10 7.61514e-09 3 -2.036761314951018e+00 -2.036761314748580e+00 2.02438e-10 8.41886e-09 ----------------------------------------------------------------------------------------------------- 17 Nb 1 4.574852543101236e+00 4.574852543094035e+00 7.20135e-12 2.05014e-09 2 2.434514317610843e+00 2.434514317620340e+00 9.49729e-12 1.14672e-10 3 2.468077996479086e+00 2.468077996637898e+00 1.58812e-10 9.06489e-10 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -3.785679307647865e-01 -3.785679311996210e-01 4.34835e-10 9.88403e-09 2 -1.330990861385258e+00 -1.330990861414783e+00 2.95255e-11 1.26375e-09 3 3.441687777936810e+00 3.441687778119341e+00 1.82531e-10 1.47790e-09 ----------------------------------------------------------------------------------------------------- 19 Nb 1 -2.770834048012722e+00 -2.770834048314183e+00 3.01461e-10 5.85256e-08 * 2 5.016169422305081e+00 5.016169422255948e+00 4.91331e-11 2.00296e-09 3 -5.641564969462983e+00 -5.641564969307922e+00 1.55061e-10 1.16317e-08 ----------------------------------------------------------------------------------------------------- 20 Nb 1 5.608090708086931e+00 5.608090707299875e+00 7.87056e-10 2.39107e-09 2 -2.398293049211740e-01 -2.398293050871367e-01 1.65963e-10 2.88411e-09 3 -3.564605904970982e+00 -3.564605905121619e+00 1.50637e-10 4.14176e-09 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -8.188732483086647e-01 -8.188732488354546e-01 5.26790e-10 4.71060e-09 2 1.512864209449156e+00 1.512864204961789e+00 4.48737e-09 1.64271e-07 * 3 2.756147705354149e+00 2.756147688348209e+00 1.70059e-08 2.40434e-08 * ----------------------------------------------------------------------------------------------------- 22 Zr 1 -6.584042645876234e-01 -6.584042639756127e-01 6.12011e-10 6.91045e-09 2 -1.669243256089226e-01 -1.669243256868607e-01 7.79382e-11 8.30347e-09 3 2.788843530148852e+00 2.788843529608058e+00 5.40794e-10 6.74782e-09 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.947802041327403e+00 -1.947802041112375e+00 2.15028e-10 2.21172e-09 2 2.843667849506526e+00 2.843667849700061e+00 1.93535e-10 6.09018e-09 3 -1.574714031128088e+00 -1.574714030873755e+00 2.54333e-10 2.10343e-09 ----------------------------------------------------------------------------------------------------- 24 Nb 1 1.080292918943588e+00 1.080292918926783e+00 1.68052e-11 6.63556e-09 2 1.440101332395576e+00 1.440101332425942e+00 3.03659e-11 4.84651e-10 3 -1.932456146782871e+00 -1.932456146759165e+00 2.37057e-11 5.43146e-09 ----------------------------------------------------------------------------------------------------- 25 Zr 1 3.857869082436767e-01 3.857869082434310e-01 2.45637e-13 7.13207e-10 2 -2.039614262631854e-01 -2.039614262215453e-01 4.16401e-11 4.02199e-09 3 6.311867493787110e-01 6.311867492638257e-01 1.14885e-10 6.56636e-09 ----------------------------------------------------------------------------------------------------- 26 Zr 1 -1.202099936398324e+00 -1.202099935881979e+00 5.16344e-10 1.67032e-09 2 1.159600979834959e+00 1.159600978781505e+00 1.05345e-09 2.93169e-09 3 1.816602001404166e-01 1.816602001139782e-01 2.64385e-11 7.86532e-09 ----------------------------------------------------------------------------------------------------- 27 Nb 1 -1.701026195175971e+00 -1.701026195707932e+00 5.31962e-10 1.62418e-08 2 -3.312313103119368e+00 -3.312313103459211e+00 3.39843e-10 1.64035e-08 3 -1.800768732319424e+00 -1.800768732410465e+00 9.10414e-11 2.85131e-09 ----------------------------------------------------------------------------------------------------- 28 Zr 1 1.114914693051797e+00 1.114914692856137e+00 1.95660e-10 7.10474e-10 2 -7.709867730880079e-01 -7.709867732170934e-01 1.29086e-10 1.47393e-09 3 -1.910704794241022e+00 -1.910704794165556e+00 7.54654e-11 1.06448e-09 ----------------------------------------------------------------------------------------------------- 29 Zr 1 1.649377779638265e+00 1.649377778207966e+00 1.43030e-09 4.77503e-09 2 -1.271504440111775e+00 -1.271504439493797e+00 6.17978e-10 3.18647e-09 3 3.125254088171461e+00 3.125254089675030e+00 1.50357e-09 5.94456e-09 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -1.421687860009065e+00 -1.421687859622781e+00 3.86284e-10 7.36718e-10 2 -4.081510780160211e+00 -4.081510781841702e+00 1.68149e-09 2.68818e-09 3 -1.529858863228966e+00 -1.529858861911679e+00 1.31729e-09 2.44139e-09 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -3.293780622778396e+00 -3.293780622905565e+00 1.27169e-10 2.98319e-09 2 -1.700953942627083e+00 -1.700953941778278e+00 8.48805e-10 6.38175e-09 3 -3.678702535567158e+00 -3.678702535966826e+00 3.99668e-10 1.56986e-09 ----------------------------------------------------------------------------------------------------- 32 Zr 1 6.254336957696424e-01 6.254336975120878e-01 1.74245e-09 8.34843e-09 2 -1.277567502463918e+00 -1.277567502645202e+00 1.81283e-10 9.01592e-09 3 8.694858427244256e-02 8.694858316434120e-02 1.10810e-09 8.91618e-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 = 32, direction = 3: |F_model - F_numer| error = ----------------------- = 1.27443e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.30480e+03 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 1.30480e+03 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.