!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WeiZhouLi_2019_BeO__MO_344044439515_001 Supported species : Be O 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 = Be | a0 = 3.2290802001953125 | (Configuration in file "config-Be.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Be 1 5.991350155352803e-02 5.991350153993280e-02 1.35952e-11 1.05241e-11 2 -3.039884087002540e-01 -3.039884087046980e-01 4.44395e-12 9.47946e-11 3 -3.872415582225318e-01 -3.872415582447786e-01 2.22469e-11 8.43233e-11 ----------------------------------------------------------------------------------------------------- 2 Be 1 -7.789250795380370e-01 -7.789250794273147e-01 1.10722e-10 1.78570e-09 * 2 7.307739014646603e-01 7.307739014712165e-01 6.55620e-12 1.42039e-10 3 2.218901692134193e-01 2.218901692157817e-01 2.36247e-12 1.85243e-10 ----------------------------------------------------------------------------------------------------- 3 Be 1 6.376305252211854e-01 6.376305252283170e-01 7.13163e-12 9.34271e-10 2 1.619482281408925e-01 1.619482281235889e-01 1.73035e-11 4.05602e-10 3 -8.032238197187709e-01 -8.032238197027685e-01 1.60024e-11 2.18101e-09 * ----------------------------------------------------------------------------------------------------- 4 Be 1 5.530660745079907e-01 5.530660745165339e-01 8.54317e-12 9.70785e-11 2 9.193938611216214e-02 9.193938611182699e-02 3.35149e-13 5.37119e-11 3 6.030684463010098e-01 6.030684462796481e-01 2.13617e-11 7.05982e-11 ----------------------------------------------------------------------------------------------------- 5 Be 1 3.290826697864034e-01 3.290826698105243e-01 2.41208e-11 8.83888e-11 2 2.403574950444693e-01 2.403574950990717e-01 5.46025e-11 2.62328e-09 * 3 3.614301532010114e-01 3.614301531947275e-01 6.28386e-12 1.14532e-10 ----------------------------------------------------------------------------------------------------- 6 Be 1 -3.462262525726620e-01 -3.462262525218361e-01 5.08258e-11 3.06299e-10 2 1.957106165201976e-01 1.957106165183028e-01 1.89479e-12 1.44824e-10 3 4.058836230987223e-01 4.058836231127582e-01 1.40359e-11 1.12287e-11 ----------------------------------------------------------------------------------------------------- 7 Be 1 3.881848021293363e-01 3.881848021416506e-01 1.23143e-11 3.20391e-09 * 2 -1.406939741011201e+00 -1.406939741030765e+00 1.95644e-11 1.03106e-10 3 -1.804669709615832e+00 -1.804669709515055e+00 1.00777e-10 8.48634e-11 ----------------------------------------------------------------------------------------------------- 8 Be 1 -1.423664558251654e+00 -1.423664558335418e+00 8.37639e-11 3.81823e-10 2 -1.880866188948281e+00 -1.880866188930058e+00 1.82228e-11 3.94002e-09 * 3 -2.666640724951012e-01 -2.666640724820731e-01 1.30281e-11 4.42851e-09 * ----------------------------------------------------------------------------------------------------- 9 Be 1 4.634128671742062e-01 4.634128671634347e-01 1.07715e-11 5.94681e-11 2 -5.449221112700168e-01 -5.449221112528116e-01 1.72051e-11 7.98294e-10 3 -1.619990276113031e-01 -1.619990275992741e-01 1.20290e-11 1.20361e-10 ----------------------------------------------------------------------------------------------------- 10 Be 1 -7.699729076746210e-01 -7.699729076750025e-01 3.81473e-13 1.94520e-09 * 2 2.457168648745279e-01 2.457168648852337e-01 1.07058e-11 1.40423e-10 3 -8.226675002144296e-01 -8.226675002204060e-01 5.97644e-12 5.25089e-11 ----------------------------------------------------------------------------------------------------- 11 Be 1 -7.651914526045769e-01 -7.651914525699737e-01 3.46032e-11 1.96186e-09 * 2 -8.139251957211114e-01 -8.139251957288640e-01 7.75258e-12 1.91276e-09 * 3 4.785060747392524e-01 4.785060747388039e-01 4.48586e-13 2.21015e-10 ----------------------------------------------------------------------------------------------------- 12 Be 1 1.422765175039565e-01 1.422765174781613e-01 2.57952e-11 3.66489e-09 * 2 1.398759201698610e-01 1.398759201764218e-01 6.56081e-12 1.73384e-09 * 3 3.380906456115158e-01 3.380906456180155e-01 6.49969e-12 8.85272e-11 ----------------------------------------------------------------------------------------------------- 13 Be 1 -7.114268935237318e-01 -7.114268935062789e-01 1.74529e-11 1.62064e-09 2 -1.038191188491649e+00 -1.038191188493815e+00 2.16538e-12 9.35247e-11 3 -2.019010624229816e+00 -2.019010624246352e+00 1.65357e-11 3.75575e-10 ----------------------------------------------------------------------------------------------------- 14 Be 1 3.205331822341947e-01 3.205331822578130e-01 2.36183e-11 6.79446e-11 2 2.024891864137897e-01 2.024891864059476e-01 7.84212e-12 1.84831e-10 3 -1.746616177132437e-01 -1.746616177292019e-01 1.59582e-11 5.63265e-11 ----------------------------------------------------------------------------------------------------- 15 Be 1 1.990314952477855e+00 1.990314952483309e+00 5.45430e-12 8.50418e-11 2 4.461794551365657e-01 4.461794551461081e-01 9.54237e-12 2.91606e-10 3 7.048685587899198e-01 7.048685588104125e-01 2.04927e-11 1.19243e-10 ----------------------------------------------------------------------------------------------------- 16 Be 1 1.061368626777004e+00 1.061368626774875e+00 2.12874e-12 2.30003e-10 2 1.413914029624853e+00 1.413914029631749e+00 6.89515e-12 1.50749e-10 3 8.677752311650756e-01 8.677752311635984e-01 1.47715e-12 4.54001e-10 ----------------------------------------------------------------------------------------------------- 17 Be 1 -7.488376103902691e-01 -7.488376104006909e-01 1.04218e-11 8.77697e-11 2 5.463459429176554e-02 5.463459427920934e-02 1.25562e-11 4.77608e-11 3 -3.466961561237268e-01 -3.466961561209613e-01 2.76551e-12 1.61615e-10 ----------------------------------------------------------------------------------------------------- 18 Be 1 4.382089209278111e-01 4.382089209136594e-01 1.41517e-11 4.21184e-11 2 1.693080190431037e+00 1.693080190430769e+00 2.67564e-13 2.70522e-10 3 -1.338444293775561e+00 -1.338444293731136e+00 4.44242e-11 2.21752e-10 ----------------------------------------------------------------------------------------------------- 19 Be 1 5.781434453337743e-01 5.781434453407963e-01 7.02205e-12 1.40155e-10 2 -1.959456759846103e-01 -1.959456759773266e-01 7.28367e-12 7.20827e-11 3 8.910437946991854e-01 8.910437947432056e-01 4.40202e-11 1.24713e-10 ----------------------------------------------------------------------------------------------------- 20 Be 1 -2.314764519901163e-02 -2.314764520268507e-02 3.67344e-12 4.63397e-10 2 4.607527734075021e-01 4.607527734069422e-01 5.59996e-13 2.72717e-10 3 -1.090620715877467e-01 -1.090620716337919e-01 4.60452e-11 4.59926e-10 ----------------------------------------------------------------------------------------------------- 21 Be 1 -9.170135567237475e-01 -9.170135567659421e-01 4.21946e-11 2.27278e-09 * 2 -3.463741826853277e-03 -3.463741835025827e-03 8.17255e-12 5.05130e-10 3 4.534206873827117e-01 4.534206873829975e-01 2.85827e-13 4.96230e-10 ----------------------------------------------------------------------------------------------------- 22 Be 1 3.491307745089597e-01 3.491307744659350e-01 4.30247e-11 1.64500e-10 2 1.793280355871755e+00 1.793280355877682e+00 5.92659e-12 1.06113e-10 3 1.521076898541999e+00 1.521076898552521e+00 1.05214e-11 1.40659e-10 ----------------------------------------------------------------------------------------------------- 23 Be 1 -2.068184522958204e-01 -2.068184522969920e-01 1.17159e-12 3.06791e-10 2 2.835243762443143e-01 2.835243762500751e-01 5.76084e-12 3.46359e-11 3 2.690575123446172e-01 2.690575123274747e-01 1.71425e-11 1.14231e-10 ----------------------------------------------------------------------------------------------------- 24 Be 1 7.180316942982434e-01 7.180316942878516e-01 1.03918e-11 3.42961e-09 * 2 -5.579533450220395e-01 -5.579533449746898e-01 4.73497e-11 3.22802e-09 * 3 -6.539120527363092e-02 -6.539120524417576e-02 2.94552e-11 3.97615e-10 ----------------------------------------------------------------------------------------------------- 25 Be 1 -3.967496240318673e-01 -3.967496240620264e-01 3.01591e-11 1.30448e-10 2 -7.274070114461952e-01 -7.274070114541348e-01 7.93954e-12 2.49492e-10 3 1.558967894789236e-01 1.558967894601928e-01 1.87308e-11 2.24748e-10 ----------------------------------------------------------------------------------------------------- 26 Be 1 -3.461723436533741e-01 -3.461723436370049e-01 1.63692e-11 1.44060e-10 2 1.066801461714237e+00 1.066801461671304e+00 4.29330e-11 1.43544e-09 3 -1.264444166513182e+00 -1.264444166479312e+00 3.38694e-11 2.95998e-10 ----------------------------------------------------------------------------------------------------- 27 Be 1 6.328897513139481e-01 6.328897513374756e-01 2.35275e-11 1.92108e-09 * 2 -2.593513399885336e+00 -2.593513399865490e+00 1.98459e-11 1.18832e-10 3 7.282235103443767e-01 7.282235103408107e-01 3.56604e-12 4.34245e-09 * ----------------------------------------------------------------------------------------------------- 28 Be 1 -1.772926261411669e+00 -1.772926261400558e+00 1.11111e-11 5.49936e-11 2 1.497647068684984e+00 1.497647068693656e+00 8.67195e-12 1.14732e-10 3 4.676346040623585e-01 4.676346040453016e-01 1.70569e-11 5.30817e-10 ----------------------------------------------------------------------------------------------------- 29 Be 1 -7.047379548389548e-01 -7.047379548438560e-01 4.90119e-12 1.72680e-10 2 -6.826112238395071e-01 -6.826112236651504e-01 1.74357e-10 5.27379e-11 3 8.685918779956375e-01 8.685918779139495e-01 8.16880e-11 3.28126e-11 ----------------------------------------------------------------------------------------------------- 30 Be 1 1.337909260963817e-01 1.337909260979906e-01 1.60894e-12 2.30686e-10 2 2.594248391807925e-01 2.594248392369791e-01 5.61866e-11 7.12291e-11 3 -2.547865782192715e-02 -2.547865784922588e-02 2.72987e-11 6.61863e-10 ----------------------------------------------------------------------------------------------------- 31 Be 1 4.787353899050760e-01 4.787353898730725e-01 3.20035e-11 1.44253e-10 2 -8.982865529916275e-01 -8.982865530716146e-01 7.99871e-11 1.53915e-10 3 -1.672875894674896e-01 -1.672875893932318e-01 7.42578e-11 8.69094e-10 ----------------------------------------------------------------------------------------------------- 32 Be 1 6.370959709601425e-01 6.370959709201909e-01 3.99516e-11 1.00959e-10 2 6.699630418103157e-01 6.699630417780874e-01 3.22283e-11 1.04049e-10 3 4.204834934145532e-01 4.204834934015375e-01 1.30157e-11 9.82808e-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 = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 2.35946e-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 = O | a0 = 8.375 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.123703642950260e+00 -1.123703642939049e+00 1.12104e-11 7.68186e-11 2 -1.150336571118790e+00 -1.150336571131746e+00 1.29567e-11 8.18035e-11 3 -1.021760345901974e+00 -1.021760345910008e+00 8.03380e-12 2.76135e-11 ----------------------------------------------------------------------------------------------------- 2 O 1 2.179626524470167e-01 2.179626524425043e-01 4.51236e-12 1.25880e-10 2 -7.477654571969115e-01 -7.477654572055309e-01 8.61944e-12 3.58449e-10 3 -2.500240719914030e+00 -2.500240719920342e+00 6.31140e-12 4.73244e-11 ----------------------------------------------------------------------------------------------------- 3 O 1 -2.416106317816889e-01 -2.416106317526638e-01 2.90251e-11 9.00593e-11 2 -2.704362317471795e+00 -2.704362317511802e+00 4.00071e-11 2.75601e-10 3 4.777365078987404e-02 4.777365078520281e-02 4.67123e-12 5.86808e-10 ----------------------------------------------------------------------------------------------------- 4 O 1 -2.421468505554542e+00 -2.421468505541369e+00 1.31730e-11 1.66502e-11 2 -1.044452282829656e-01 -1.044452282670078e-01 1.59578e-11 1.64959e-11 3 -1.762995400330352e-01 -1.762995400694666e-01 3.64314e-11 4.55758e-10 ----------------------------------------------------------------------------------------------------- 5 O 1 3.956305681258051e-01 3.956305681229871e-01 2.81802e-12 5.96151e-11 2 -1.618806374105932e+00 -1.618806374164101e+00 5.81692e-11 1.30174e-11 3 -1.371730718356334e+00 -1.371730718363152e+00 6.81855e-12 7.92892e-11 ----------------------------------------------------------------------------------------------------- 6 O 1 1.480351464572124e+00 1.480351464575416e+00 3.29248e-12 3.47081e-10 2 -4.126426820347320e-01 -4.126426820311156e-01 3.61638e-12 2.81643e-10 3 -1.439693876642195e+00 -1.439693876636667e+00 5.52802e-12 5.20450e-11 ----------------------------------------------------------------------------------------------------- 7 O 1 1.287960845900321e+00 1.287960845897927e+00 2.39408e-12 3.54263e-11 2 -1.487028456511093e+00 -1.487028456525442e+00 1.43487e-11 4.67821e-11 3 -3.804304446949023e-01 -3.804304447029466e-01 8.04434e-12 7.43848e-10 ----------------------------------------------------------------------------------------------------- 8 O 1 -5.021153226591970e-01 -5.021153226533221e-01 5.87486e-12 6.34529e-11 2 7.528456413894121e-01 7.528456413907277e-01 1.31561e-12 6.82001e-11 3 -4.209168016174836e-01 -4.209168015960311e-01 2.14525e-11 2.72681e-10 ----------------------------------------------------------------------------------------------------- 9 O 1 -1.882740328042382e+00 -1.882740328013174e+00 2.92086e-11 6.51959e-10 2 1.509442737549313e-01 1.509442737516992e-01 3.23214e-12 1.78056e-10 3 -1.734558066479945e+00 -1.734558066475359e+00 4.58655e-12 1.08308e-10 ----------------------------------------------------------------------------------------------------- 10 O 1 -5.781186659952260e-01 -5.781186659904385e-01 4.78750e-12 1.58125e-10 2 1.755672319013444e+00 1.755672319029104e+00 1.56601e-11 1.28855e-10 3 -2.099606575512231e+00 -2.099606575519310e+00 7.07878e-12 2.66719e-09 * ----------------------------------------------------------------------------------------------------- 11 O 1 -1.887107823190932e-01 -1.887107823295957e-01 1.05025e-11 1.50826e-10 2 6.593853169729463e-01 6.593853169602525e-01 1.26938e-11 8.10700e-11 3 -9.428339022671655e-01 -9.428339022550977e-01 1.20678e-11 6.23808e-10 ----------------------------------------------------------------------------------------------------- 12 O 1 -1.900485250381099e+00 -1.900485250380193e+00 9.05942e-13 5.69266e-10 2 1.499694419240260e+00 1.499694419231610e+00 8.64997e-12 5.32587e-11 3 7.067628826181005e-02 7.067628825660711e-02 5.20294e-12 1.12315e-09 ----------------------------------------------------------------------------------------------------- 13 O 1 7.893126993147204e-01 7.893126992795605e-01 3.51599e-11 3.78908e-10 2 3.618127683401988e-01 3.618127683071002e-01 3.30986e-11 1.72148e-09 * 3 -2.627640700729650e+00 -2.627640700674751e+00 5.48992e-11 1.07191e-09 ----------------------------------------------------------------------------------------------------- 14 O 1 9.415531998209266e-01 9.415531998511913e-01 3.02648e-11 5.01482e-09 * 2 9.279819065809777e-01 9.279819065825570e-01 1.57929e-12 2.66947e-09 * 3 -1.161075286980502e+00 -1.161075286972951e+00 7.55085e-12 7.63636e-11 ----------------------------------------------------------------------------------------------------- 15 O 1 2.869188593821467e+00 2.869188593802802e+00 1.86646e-11 1.94137e-10 2 4.452996924940572e-02 4.452996926204006e-02 1.26343e-11 5.52735e-11 3 -2.501323290318788e-01 -2.501323290356764e-01 3.79763e-12 8.63021e-11 ----------------------------------------------------------------------------------------------------- 16 O 1 -6.827402206484580e-02 -6.827402207438485e-02 9.53905e-12 1.38818e-10 2 2.274385586310823e+00 2.274385586343401e+00 3.25784e-11 8.82174e-11 3 8.869556428251295e-01 8.869556428305693e-01 5.43976e-12 1.13796e-10 ----------------------------------------------------------------------------------------------------- 17 O 1 -1.837257861050422e+00 -1.837257861055355e+00 4.93272e-12 9.09559e-11 2 -1.521327800546519e+00 -1.521327800550706e+00 4.18643e-12 1.27396e-10 3 4.128564322385005e-02 4.128564321225983e-02 1.15902e-11 1.40393e-10 ----------------------------------------------------------------------------------------------------- 18 O 1 -1.070352616211242e-01 -1.070352615936997e-01 2.74245e-11 9.76901e-11 2 -1.043503071560502e+00 -1.043503071558846e+00 1.65667e-12 1.37770e-10 3 -8.257103116764812e-01 -8.257103117020164e-01 2.55351e-11 3.99177e-10 ----------------------------------------------------------------------------------------------------- 19 O 1 -2.423627449375959e-01 -2.423627449221180e-01 1.54778e-11 9.74409e-11 2 -2.186088404175032e+00 -2.186088404184123e+00 9.09051e-12 1.36280e-10 3 2.006788613045450e+00 2.006788613042830e+00 2.62013e-12 6.37321e-11 ----------------------------------------------------------------------------------------------------- 20 O 1 -2.114359822947495e+00 -2.114359822945260e+00 2.23510e-12 1.15537e-10 2 -9.473344668828883e-02 -9.473344669263592e-02 4.34709e-12 1.20272e-10 3 1.551150063858346e+00 1.551150063887121e+00 2.87759e-11 3.39251e-11 ----------------------------------------------------------------------------------------------------- 21 O 1 7.126159907679439e-02 7.126159909210764e-02 1.53133e-11 5.07104e-11 2 -2.743720562707208e+00 -2.743720562715474e+00 8.26628e-12 1.28848e-10 3 4.482723982714177e-01 4.482723982761840e-01 4.76630e-12 3.40819e-11 ----------------------------------------------------------------------------------------------------- 22 O 1 3.083743572496324e+00 3.083743572523479e+00 2.71543e-11 7.05147e-10 2 -7.624103739183478e-01 -7.624103739323310e-01 1.39833e-11 5.31887e-10 3 2.727141105663089e-01 2.727141105704889e-01 4.17999e-12 5.74109e-11 ----------------------------------------------------------------------------------------------------- 23 O 1 1.062743031286234e+00 1.062743031280758e+00 5.47518e-12 1.65679e-10 2 -1.209270863719096e+00 -1.209270863724944e+00 5.84865e-12 2.30731e-10 3 1.063782368192200e+00 1.063782368186344e+00 5.85532e-12 1.51773e-10 ----------------------------------------------------------------------------------------------------- 24 O 1 -4.359976719066433e-01 -4.359976719063793e-01 2.64011e-13 1.00988e-10 2 4.884612844915514e-01 4.884612845218236e-01 3.02722e-11 5.56541e-10 3 2.442765208589296e+00 2.442765208589080e+00 2.15827e-13 9.32561e-11 ----------------------------------------------------------------------------------------------------- 25 O 1 -3.064739484205251e+00 -3.064739484222260e+00 1.70095e-11 9.19047e-11 2 2.771881723522428e-01 2.771881723514583e-01 7.84484e-13 3.60572e-10 3 5.473503328408138e-01 5.473503328492278e-01 8.41405e-12 1.95676e-10 ----------------------------------------------------------------------------------------------------- 26 O 1 -2.064229543861686e-02 -2.064229541950957e-02 1.91073e-11 9.35835e-11 2 3.274142102251649e+00 3.274142102252974e+00 1.32427e-12 1.85767e-10 3 1.911209890523248e-01 1.911209889956060e-01 5.67187e-11 7.79530e-11 ----------------------------------------------------------------------------------------------------- 27 O 1 2.114457600649366e-01 2.114457601100300e-01 4.50934e-11 9.04032e-11 2 6.624566140524843e-01 6.624566140263470e-01 2.61373e-11 7.50134e-11 3 3.177704477129575e+00 3.177704477240629e+00 1.11053e-10 3.48590e-10 ----------------------------------------------------------------------------------------------------- 28 O 1 -1.394246291638433e+00 -1.394246291620124e+00 1.83091e-11 1.26734e-09 * 2 1.161364488086096e+00 1.161364488073440e+00 1.26565e-11 1.91632e-10 3 1.153568139806898e+00 1.153568139805647e+00 1.25056e-12 1.52865e-10 ----------------------------------------------------------------------------------------------------- 29 O 1 1.526855445753851e+00 1.526855445755674e+00 1.82276e-12 5.03100e-11 2 -5.842268640391897e-01 -5.842268640685402e-01 2.93505e-11 1.30409e-10 3 -1.073133731587859e+00 -1.073133731564220e+00 2.36386e-11 1.69260e-10 ----------------------------------------------------------------------------------------------------- 30 O 1 1.682278907811862e+00 1.682278907808248e+00 3.61378e-12 1.11847e-10 2 1.689391031212987e+00 1.689391031217145e+00 4.15756e-12 1.19133e-10 3 -3.724880516747365e-02 -3.724880516871712e-02 1.24347e-12 2.53037e-10 ----------------------------------------------------------------------------------------------------- 31 O 1 2.068545337759571e+00 2.068545337745021e+00 1.45501e-11 5.12602e-10 2 5.214222125488088e-01 5.214222125374137e-01 1.13951e-11 2.91090e-09 * 3 1.950496228436710e+00 1.950496228437768e+00 1.05826e-12 2.86726e-11 ----------------------------------------------------------------------------------------------------- 32 O 1 4.350349072419654e-01 4.350349072499146e-01 7.94925e-12 2.15877e-09 * 2 1.868990368228184e+00 1.868990368250725e+00 2.25409e-11 1.40248e-10 3 2.210608001703138e+00 2.210608001712697e+00 9.55946e-12 5.51377e-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 = 26, direction = 1: |F_model - F_numer| error = ----------------------- = 9.25638e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Be O | a0 = 5.9679487134526426 | (Configuration in file "config-BeO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.671719456429669e-01 -1.671719456498627e-01 6.89582e-12 4.09744e-11 2 6.333421888370747e-02 6.333421888840993e-02 4.70246e-12 3.23391e-11 3 -1.318660220725816e-01 -1.318660220748595e-01 2.27784e-12 3.26685e-11 ----------------------------------------------------------------------------------------------------- 2 Be 1 -7.594194037170127e-02 -7.594194037255809e-02 8.56828e-13 5.88041e-10 * 2 -1.030552061958295e-01 -1.030552061963044e-01 4.74898e-13 4.64687e-11 3 2.749813117268081e-01 2.749813117259317e-01 8.76466e-13 3.52677e-11 ----------------------------------------------------------------------------------------------------- 3 O 1 4.266804085104732e-01 4.266804085082712e-01 2.20202e-12 2.33923e-11 2 2.383984448687350e-01 2.383984448609391e-01 7.79588e-12 8.14514e-11 3 -9.495836915519010e-02 -9.495836915355882e-02 1.63128e-12 1.46338e-11 ----------------------------------------------------------------------------------------------------- 4 Be 1 1.407268795350118e-01 1.407268795339016e-01 1.11020e-12 5.62671e-11 2 -9.722037150848790e-02 -9.722037150923556e-02 7.47652e-13 3.67080e-11 3 -1.539812383580567e-01 -1.539812383498646e-01 8.19206e-12 2.28319e-11 ----------------------------------------------------------------------------------------------------- 5 Be 1 6.642771033363841e-02 6.642771033425783e-02 6.19421e-13 1.10028e-11 2 2.390265690581493e-01 2.390265690494942e-01 8.65508e-12 2.78441e-12 3 1.685238605071913e-01 1.685238605061092e-01 1.08211e-12 2.92776e-11 ----------------------------------------------------------------------------------------------------- 6 Be 1 -2.530995912621911e-01 -2.530995912647379e-01 2.54685e-12 2.28756e-11 2 -9.129201249847743e-02 -9.129201249790998e-02 5.67449e-13 5.20091e-11 3 3.909403971808112e-01 3.909403971823615e-01 1.55026e-12 1.44551e-12 ----------------------------------------------------------------------------------------------------- 7 Be 1 -2.393914652524350e-01 -2.393914652543178e-01 1.88277e-12 7.64422e-11 2 2.290770918891466e-01 2.290770918902903e-01 1.14370e-12 5.82759e-11 3 -8.219784705936216e-02 -8.219784704590065e-02 1.34615e-11 2.16429e-11 ----------------------------------------------------------------------------------------------------- 8 Be 1 3.017487654568463e-01 3.017487654720291e-01 1.51829e-11 3.81681e-11 2 -4.479351655336031e-02 -4.479351654789211e-02 5.46821e-12 8.16252e-11 3 -1.969684505118799e-01 -1.969684505048680e-01 7.01192e-12 6.07808e-11 ----------------------------------------------------------------------------------------------------- 9 O 1 -7.765486377195248e-02 -7.765486376933534e-02 2.61714e-12 6.27166e-10 * 2 -1.675963645255238e-01 -1.675963645288916e-01 3.36781e-12 5.22452e-11 3 -3.089724335252660e-01 -3.089724335255373e-01 2.71227e-13 6.15695e-11 ----------------------------------------------------------------------------------------------------- 10 Be 1 1.328627901125745e-01 1.328627901025980e-01 9.97649e-12 1.90195e-11 2 -1.820809550959534e-01 -1.820809550974987e-01 1.54532e-12 2.38790e-11 3 8.765560511811946e-02 8.765560511376495e-02 4.35450e-12 4.14661e-11 ----------------------------------------------------------------------------------------------------- 11 O 1 4.663260230950474e-01 4.663260231181174e-01 2.30699e-11 4.86782e-11 2 -2.136720394383902e-01 -2.136720394297772e-01 8.61297e-12 5.67966e-11 3 -2.318777537967229e-01 -2.318777537880732e-01 8.64972e-12 1.48359e-10 ----------------------------------------------------------------------------------------------------- 12 O 1 -1.220220669683475e-01 -1.220220669663293e-01 2.01818e-12 1.27068e-11 2 5.103700820886571e-01 5.103700820791017e-01 9.55536e-12 4.48234e-11 3 3.728501108445179e-02 3.728501106753498e-02 1.69168e-11 2.49060e-11 ----------------------------------------------------------------------------------------------------- 13 Be 1 -1.466206104940341e-01 -1.466206104910167e-01 3.01742e-12 2.66784e-11 2 1.165310735824091e-01 1.165310735750691e-01 7.34002e-12 5.53270e-11 3 9.581996946911087e-02 9.581996947433720e-02 5.22633e-12 4.62725e-11 ----------------------------------------------------------------------------------------------------- 14 O 1 8.704278598230411e-02 8.704278598235402e-02 4.99045e-14 3.27759e-12 2 -5.231034675774621e-02 -5.231034675751166e-02 2.34548e-13 3.92648e-12 3 -1.124509544091725e-01 -1.124509544074547e-01 1.71781e-12 1.34081e-11 ----------------------------------------------------------------------------------------------------- 15 Be 1 -1.727011379223080e-01 -1.727011379264275e-01 4.11948e-12 1.70857e-11 2 -1.393909297173613e-01 -1.393909297190679e-01 1.70661e-12 5.54163e-11 3 -9.442144209766661e-02 -9.442144209548797e-02 2.17863e-12 8.83067e-12 ----------------------------------------------------------------------------------------------------- 16 O 1 -3.646212176841072e-01 -3.646212176860293e-01 1.92218e-12 2.91796e-11 2 -1.370952138025696e-01 -1.370952138078798e-01 5.31028e-12 1.84226e-11 3 -1.367881689257878e-01 -1.367881689263679e-01 5.80147e-13 6.03499e-11 ----------------------------------------------------------------------------------------------------- 17 O 1 -3.372111582124208e-01 -3.372111582083696e-01 4.05120e-12 3.76943e-11 2 -3.160965981732093e-02 -3.160965982008704e-02 2.76611e-12 1.13219e-11 3 3.901866664704158e-02 3.901866665137793e-02 4.33635e-12 3.68699e-11 ----------------------------------------------------------------------------------------------------- 18 O 1 4.000836347025419e-02 4.000836346261461e-02 7.63958e-12 5.95899e-11 2 -3.087405864895691e-01 -3.087405864857805e-01 3.78864e-12 3.51438e-11 3 -3.846766517124730e-01 -3.846766517132762e-01 8.03191e-13 1.41561e-10 ----------------------------------------------------------------------------------------------------- 19 O 1 -1.989789495977001e-01 -1.989789496022071e-01 4.50698e-12 2.00460e-11 2 -2.807413485048449e-01 -2.807413485054103e-01 5.65381e-13 2.09673e-11 3 2.753337076411825e-01 2.753337076408031e-01 3.79419e-13 3.97454e-11 ----------------------------------------------------------------------------------------------------- 20 Be 1 1.905098992626608e-01 1.905098992654117e-01 2.75088e-12 1.31391e-11 2 -5.042264534293234e-02 -5.042264534309515e-02 1.62807e-13 1.65821e-11 3 -1.343697088068957e-01 -1.343697088094217e-01 2.52601e-12 1.54853e-11 ----------------------------------------------------------------------------------------------------- 21 Be 1 2.407579247738784e-01 2.407579247744773e-01 5.98910e-13 2.98034e-11 2 2.152665416258177e-02 2.152665416670939e-02 4.12761e-12 1.58929e-11 3 1.560552791401686e-02 1.560552792010697e-02 6.09010e-12 2.13982e-11 ----------------------------------------------------------------------------------------------------- 22 O 1 -1.724159317994458e-01 -1.724159318011167e-01 1.67091e-12 1.16842e-11 2 -1.946383118582900e-01 -1.946383118596830e-01 1.39302e-12 5.12944e-11 3 -4.761927078092740e-01 -4.761927078073216e-01 1.95238e-12 3.62545e-11 ----------------------------------------------------------------------------------------------------- 23 Be 1 -1.015814212109703e-01 -1.015814212082098e-01 2.76050e-12 2.81192e-12 2 7.730606004435799e-02 7.730606003945978e-02 4.89821e-12 1.46115e-11 3 -1.314927278755720e-01 -1.314927278828346e-01 7.26261e-12 8.40825e-12 ----------------------------------------------------------------------------------------------------- 24 O 1 2.781526915983751e-01 2.781526915976593e-01 7.15816e-13 1.13259e-10 2 -2.935665300276843e-01 -2.935665300255841e-01 2.10015e-12 2.18638e-11 3 3.696841768072372e-01 3.696841768066194e-01 6.17839e-13 1.30521e-11 ----------------------------------------------------------------------------------------------------- 25 O 1 -4.683693619121049e-01 -4.683693619181981e-01 6.09313e-12 4.01487e-11 2 -2.331949819354869e-03 -2.331949814996597e-03 4.35827e-12 4.29292e-11 3 1.830540926622434e-01 1.830540926566512e-01 5.59225e-12 8.66260e-11 ----------------------------------------------------------------------------------------------------- 26 Be 1 1.154990170202479e-02 1.154990169749942e-02 4.52538e-12 1.00500e-11 2 -3.499438987132345e-02 -3.499438988096435e-02 9.64090e-12 1.88036e-11 3 2.674976362446360e-01 2.674976362449000e-01 2.64067e-13 4.08701e-12 ----------------------------------------------------------------------------------------------------- 27 O 1 -1.400246396389785e-01 -1.400246396492292e-01 1.02507e-11 6.79135e-10 * 2 5.844076572929943e-01 5.844076572953623e-01 2.36799e-12 1.35403e-11 3 2.090458279274793e-01 2.090458279345327e-01 7.05344e-12 3.14325e-11 ----------------------------------------------------------------------------------------------------- 28 Be 1 1.254968682342944e-01 1.254968682341422e-01 1.52128e-13 9.98190e-12 2 -4.700882243532230e-02 -4.700882243785880e-02 2.53649e-12 9.06693e-12 3 -1.367805360014700e-01 -1.367805359986872e-01 2.78277e-12 8.27139e-11 ----------------------------------------------------------------------------------------------------- 29 Be 1 7.897448854542349e-02 7.897448854546905e-02 4.55608e-14 3.96059e-11 2 1.854919397521591e-01 1.854919397505449e-01 1.61421e-12 7.50217e-10 * 3 1.729183050566538e-01 1.729183050562611e-01 3.92686e-13 8.39245e-11 ----------------------------------------------------------------------------------------------------- 30 O 1 2.583634316575034e-01 2.583634316588737e-01 1.37024e-12 2.53187e-11 2 9.796974832288644e-02 9.796974832336811e-02 4.81670e-13 2.00629e-11 3 2.255179662615877e-01 2.255179662601736e-01 1.41409e-12 5.34724e-11 ----------------------------------------------------------------------------------------------------- 31 O 1 2.858221730483437e-01 2.858221730434918e-01 4.85184e-12 7.09396e-10 * 2 3.193086154520667e-01 3.193086154458094e-01 6.25738e-12 4.91324e-12 3 2.311320557358540e-01 2.311320557344839e-01 1.37018e-12 2.95752e-11 ----------------------------------------------------------------------------------------------------- 32 Be 1 -9.364480357699032e-02 -9.364480357805424e-02 1.06393e-12 9.07965e-12 2 -2.101869551375087e-01 -2.101869551356910e-01 1.81768e-12 7.69557e-12 3 -2.360191058670541e-01 -2.360191058655995e-01 1.45459e-12 2.77597e-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 = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 1.86894e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.35946e-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: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.35946e-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.