!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 5.991350153993281e-02 1.35952e-11 1.05241e-11 2 -3.039884087002540e-01 -3.039884087046981e-01 4.44406e-12 9.47947e-11 3 -3.872415582225318e-01 -3.872415582447787e-01 2.22469e-11 8.43235e-11 ----------------------------------------------------------------------------------------------------- 2 Be 1 -7.789250795380370e-01 -7.789250794273148e-01 1.10722e-10 1.78570e-09 * 2 7.307739014646603e-01 7.307739014712166e-01 6.55631e-12 1.42039e-10 3 2.218901692134193e-01 2.218901692157818e-01 2.36250e-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 5.37118e-11 3 6.030684463010098e-01 6.030684462796483e-01 2.13615e-11 7.05982e-11 ----------------------------------------------------------------------------------------------------- 5 Be 1 3.290826697864034e-01 3.290826698105243e-01 2.41209e-11 8.83891e-11 2 2.403574950444693e-01 2.403574950990717e-01 5.46025e-11 2.62328e-09 * 3 3.614301532010114e-01 3.614301531947276e-01 6.28375e-12 1.14532e-10 ----------------------------------------------------------------------------------------------------- 6 Be 1 -3.462262525726620e-01 -3.462262525218369e-01 5.08251e-11 3.06299e-10 2 1.957106165201976e-01 1.957106165183028e-01 1.89479e-12 1.44824e-10 3 4.058836230987223e-01 4.058836231127583e-01 1.40360e-11 1.12289e-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 1.03104e-10 3 -1.804669709615832e+00 -1.804669709515055e+00 1.00777e-10 8.48626e-11 ----------------------------------------------------------------------------------------------------- 8 Be 1 -1.423664558251654e+00 -1.423664558335419e+00 8.37643e-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 4.634128671634348e-01 1.07714e-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 1.20362e-10 ----------------------------------------------------------------------------------------------------- 10 Be 1 -7.699729076746210e-01 -7.699729076750025e-01 3.81473e-13 1.94520e-09 * 2 2.457168648745279e-01 2.457168648852338e-01 1.07059e-11 1.40422e-10 3 -8.226675002144296e-01 -8.226675002204061e-01 5.97655e-12 5.25092e-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 4.48530e-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 3.380906456180154e-01 6.49958e-12 8.85275e-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 1.65361e-11 3.75577e-10 ----------------------------------------------------------------------------------------------------- 14 Be 1 3.205331822341947e-01 3.205331822578131e-01 2.36184e-11 6.79445e-11 2 2.024891864137897e-01 2.024891864059476e-01 7.84212e-12 1.84831e-10 3 -1.746616177132437e-01 -1.746616177292018e-01 1.59582e-11 5.63267e-11 ----------------------------------------------------------------------------------------------------- 15 Be 1 1.990314952477855e+00 1.990314952483309e+00 5.45430e-12 8.50418e-11 2 4.461794551365657e-01 4.461794551461082e-01 9.54248e-12 2.91606e-10 3 7.048685587899198e-01 7.048685588104129e-01 2.04931e-11 1.19244e-10 ----------------------------------------------------------------------------------------------------- 16 Be 1 1.061368626777004e+00 1.061368626774875e+00 2.12852e-12 2.30004e-10 2 1.413914029624853e+00 1.413914029631749e+00 6.89537e-12 1.50749e-10 3 8.677752311650756e-01 8.677752311635987e-01 1.47693e-12 4.54001e-10 ----------------------------------------------------------------------------------------------------- 17 Be 1 -7.488376103902691e-01 -7.488376104006911e-01 1.04220e-11 8.77688e-11 2 5.463459429176554e-02 5.463459427920936e-02 1.25562e-11 4.77608e-11 3 -3.466961561237268e-01 -3.466961561209613e-01 2.76545e-12 1.61615e-10 ----------------------------------------------------------------------------------------------------- 18 Be 1 4.382089209278111e-01 4.382089209136595e-01 1.41516e-11 4.21184e-11 2 1.693080190431037e+00 1.693080190430770e+00 2.67120e-13 2.70522e-10 3 -1.338444293775561e+00 -1.338444293731136e+00 4.44240e-11 2.21752e-10 ----------------------------------------------------------------------------------------------------- 19 Be 1 5.781434453337743e-01 5.781434453407964e-01 7.02216e-12 1.40154e-10 2 -1.959456759846103e-01 -1.959456759773266e-01 7.28367e-12 7.20826e-11 3 8.910437946991854e-01 8.910437947432043e-01 4.40189e-11 1.24715e-10 ----------------------------------------------------------------------------------------------------- 20 Be 1 -2.314764519901163e-02 -2.314764520268507e-02 3.67344e-12 4.63397e-10 2 4.607527734075021e-01 4.607527734069420e-01 5.60108e-13 2.72717e-10 3 -1.090620715877467e-01 -1.090620716337920e-01 4.60453e-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 4.534206873829976e-01 2.85938e-13 4.96230e-10 ----------------------------------------------------------------------------------------------------- 22 Be 1 3.491307745089597e-01 3.491307744659351e-01 4.30246e-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 1.40660e-10 ----------------------------------------------------------------------------------------------------- 23 Be 1 -2.068184522958204e-01 -2.068184522969920e-01 1.17159e-12 3.06791e-10 2 2.835243762443143e-01 2.835243762500751e-01 5.76089e-12 3.46360e-11 3 2.690575123446172e-01 2.690575123274748e-01 1.71424e-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 -7.274070114541350e-01 7.93976e-12 2.49492e-10 3 1.558967894789236e-01 1.558967894601929e-01 1.87307e-11 2.24748e-10 ----------------------------------------------------------------------------------------------------- 26 Be 1 -3.461723436533741e-01 -3.461723436370049e-01 1.63692e-11 1.44061e-10 2 1.066801461714237e+00 1.066801461671305e+00 4.29328e-11 1.43544e-09 3 -1.264444166513182e+00 -1.264444166479312e+00 3.38691e-11 2.96000e-10 ----------------------------------------------------------------------------------------------------- 27 Be 1 6.328897513139481e-01 6.328897513374756e-01 2.35275e-11 1.92108e-09 * 2 -2.593513399885336e+00 -2.593513399865490e+00 1.98455e-11 1.18833e-10 3 7.282235103443767e-01 7.282235103408107e-01 3.56604e-12 4.34245e-09 * ----------------------------------------------------------------------------------------------------- 28 Be 1 -1.772926261411669e+00 -1.772926261400558e+00 1.11107e-11 5.49936e-11 2 1.497647068684984e+00 1.497647068693656e+00 8.67240e-12 1.14733e-10 3 4.676346040623585e-01 4.676346040453016e-01 1.70569e-11 5.30817e-10 ----------------------------------------------------------------------------------------------------- 29 Be 1 -7.047379548389548e-01 -7.047379548438563e-01 4.90141e-12 1.72680e-10 2 -6.826112238395071e-01 -6.826112236651504e-01 1.74357e-10 5.27379e-11 3 8.685918779956375e-01 8.685918779139497e-01 8.16879e-11 3.28121e-11 ----------------------------------------------------------------------------------------------------- 30 Be 1 1.337909260963817e-01 1.337909260979906e-01 1.60894e-12 2.30686e-10 2 2.594248391807925e-01 2.594248392369791e-01 5.61867e-11 7.12290e-11 3 -2.547865782192715e-02 -2.547865784922589e-02 2.72987e-11 6.61863e-10 ----------------------------------------------------------------------------------------------------- 31 Be 1 4.787353899050760e-01 4.787353898730726e-01 3.20034e-11 1.44253e-10 2 -8.982865529916275e-01 -8.982865530716142e-01 7.99867e-11 1.53914e-10 3 -1.672875894674896e-01 -1.672875893932318e-01 7.42578e-11 8.69094e-10 ----------------------------------------------------------------------------------------------------- 32 Be 1 6.370959709601425e-01 6.370959709201911e-01 3.99514e-11 1.00960e-10 2 6.699630418103157e-01 6.699630417780876e-01 3.22281e-11 1.04049e-10 3 4.204834934145532e-01 4.204834934015376e-01 1.30156e-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 -8.632944664045911e-02 -8.632944663977429e-02 6.84813e-13 3.61224e-12 2 -7.340376525091900e-02 -7.340376525016926e-02 7.49747e-13 4.12126e-12 3 -8.385141694787249e-02 -8.385141695032339e-02 2.45090e-12 9.08558e-12 ----------------------------------------------------------------------------------------------------- 2 O 1 -2.882207322769835e-02 -2.882207322904519e-02 1.34684e-12 9.47553e-12 2 -3.975366983989966e-02 -3.975366984074534e-02 8.45678e-13 1.87308e-11 3 -2.317370384919694e-01 -2.317370384935999e-01 1.63056e-12 3.64503e-11 ----------------------------------------------------------------------------------------------------- 3 O 1 -4.993504662316227e-03 -4.993504671278358e-03 8.96213e-12 1.70545e-11 2 -1.868744685899693e-01 -1.868744685891826e-01 7.86704e-13 1.17303e-10 * 3 2.458905901436310e-02 2.458905901524060e-02 8.77499e-13 4.83011e-11 ----------------------------------------------------------------------------------------------------- 4 O 1 -1.776539178841084e-01 -1.776539178890625e-01 4.95401e-12 1.30758e-10 * 2 2.237962020420373e-03 2.237962022603703e-03 2.18333e-12 8.32392e-11 3 2.045265416858923e-02 2.045265416619678e-02 2.39245e-12 1.51407e-11 ----------------------------------------------------------------------------------------------------- 5 O 1 1.731320129443887e-02 1.731320129218416e-02 2.25471e-12 1.35394e-11 2 -1.203774877894139e-01 -1.203774877893811e-01 3.27932e-14 1.21947e-11 3 -1.029155119592366e-01 -1.029155119583868e-01 8.49765e-13 6.61743e-12 ----------------------------------------------------------------------------------------------------- 6 O 1 1.050894399888048e-01 1.050894399892205e-01 4.15723e-13 3.14766e-11 2 -6.338641041894990e-03 -6.338641041292921e-03 6.02069e-13 1.13950e-10 3 -1.049015389393319e-01 -1.049015389389614e-01 3.70509e-13 2.24017e-12 ----------------------------------------------------------------------------------------------------- 7 O 1 8.802222965415507e-02 8.802222965501762e-02 8.62546e-13 4.54550e-12 2 -9.664437590461449e-02 -9.664437590635901e-02 1.74452e-12 5.02250e-11 3 8.005635921314473e-03 8.005635922658747e-03 1.34427e-12 1.49183e-11 ----------------------------------------------------------------------------------------------------- 8 O 1 6.455832013163255e-02 6.455832012467343e-02 6.95913e-12 3.84511e-11 2 -1.349256932501693e-01 -1.349256932457812e-01 4.38807e-12 1.20082e-11 3 2.872140188553542e-02 2.872140188569515e-02 1.59733e-13 1.68469e-11 ----------------------------------------------------------------------------------------------------- 9 O 1 -1.161422621352183e-01 -1.161422621363358e-01 1.11751e-12 3.02857e-11 2 1.507373985727107e-02 1.507373985630231e-02 9.68765e-13 5.85641e-13 3 -1.070363820480684e-01 -1.070363820488931e-01 8.24646e-13 1.98568e-12 ----------------------------------------------------------------------------------------------------- 10 O 1 -3.114192112940392e-02 -3.114192112927034e-02 1.33577e-13 1.34111e-12 2 1.417425963641429e-01 1.417425963633104e-01 8.32528e-13 1.54892e-11 3 -1.268154091271408e-01 -1.268154091274286e-01 2.87770e-13 1.00416e-10 ----------------------------------------------------------------------------------------------------- 11 O 1 -1.651764339166155e-01 -1.651764339142285e-01 2.38692e-12 1.09763e-11 2 1.310536455027059e-02 1.310536454946170e-02 8.08886e-13 1.79973e-11 3 -2.882146550133174e-02 -2.882146550768962e-02 6.35788e-12 2.73654e-11 ----------------------------------------------------------------------------------------------------- 12 O 1 -1.275496098526973e-01 -1.275496098532618e-01 5.64548e-13 7.20464e-11 2 1.133411206845001e-01 1.133411206846066e-01 1.06554e-13 1.30276e-11 3 -3.288676012394963e-02 -3.288676012243166e-02 1.51797e-12 5.60614e-11 ----------------------------------------------------------------------------------------------------- 13 O 1 7.017591957406683e-02 7.017591957977683e-02 5.71000e-12 9.52812e-11 2 2.974362792386470e-02 2.974362792360326e-02 2.61440e-13 1.18550e-11 3 -2.431510449911768e-01 -2.431510449876859e-01 3.49085e-12 1.69370e-11 ----------------------------------------------------------------------------------------------------- 14 O 1 8.256095968431537e-02 8.256095968462755e-02 3.12181e-13 3.41215e-12 2 7.908142412668046e-02 7.908142412652876e-02 1.51698e-13 8.32172e-12 3 -8.164769717889508e-02 -8.164769717888812e-02 6.96665e-15 8.67009e-11 ----------------------------------------------------------------------------------------------------- 15 O 1 2.551354591553681e-01 2.551354591530133e-01 2.35473e-12 3.70062e-11 2 -2.919698065928980e-02 -2.919698065982289e-02 5.33091e-13 1.31641e-11 3 -5.283050361163773e-02 -5.283050361097603e-02 6.61693e-13 6.32606e-12 ----------------------------------------------------------------------------------------------------- 16 O 1 2.217540666126691e-02 2.217540666107665e-02 1.90261e-13 2.50297e-11 2 3.401129559739783e-01 3.401129559738243e-01 1.53932e-13 8.44314e-12 3 -1.343060988364024e-01 -1.343060988362474e-01 1.55015e-13 1.03091e-10 ----------------------------------------------------------------------------------------------------- 17 O 1 -1.156417959017709e-01 -1.156417959015065e-01 2.64400e-13 7.80579e-11 2 -1.147968544781194e-01 -1.147968544802939e-01 2.17451e-12 1.24002e-11 3 -8.096132367272862e-03 -8.096132372016946e-03 4.74408e-12 1.04408e-11 ----------------------------------------------------------------------------------------------------- 18 O 1 -2.182120989341148e-02 -2.182120989398042e-02 5.68941e-13 1.03792e-11 2 -4.844002982804342e-02 -4.844002982724666e-02 7.96765e-13 1.98202e-11 3 -1.093686355015966e-01 -1.093686355012268e-01 3.69788e-13 1.47672e-10 * ----------------------------------------------------------------------------------------------------- 19 O 1 -3.873656912542325e-02 -3.873656912531291e-02 1.10342e-13 4.20572e-11 2 -1.615135923725894e-01 -1.615135923745200e-01 1.93062e-12 2.02033e-12 3 1.642971475602704e-01 1.642971475601283e-01 1.42192e-13 2.19916e-11 ----------------------------------------------------------------------------------------------------- 20 O 1 -1.867622398390308e-01 -1.867622398400771e-01 1.04633e-12 4.30604e-11 2 -4.660669302114440e-02 -4.660669302178570e-02 6.41300e-13 8.73145e-12 3 1.745748658987356e-01 1.745748658957599e-01 2.97570e-12 1.09334e-11 ----------------------------------------------------------------------------------------------------- 21 O 1 3.288050803346715e-02 3.288050803333595e-02 1.31201e-13 8.29721e-12 2 -2.281603591693629e-01 -2.281603591705176e-01 1.15474e-12 5.82498e-12 3 -6.271532549430346e-02 -6.271532549490715e-02 6.03684e-13 6.14159e-12 ----------------------------------------------------------------------------------------------------- 22 O 1 1.474676148886848e-01 1.474676148887630e-01 7.81875e-14 1.56639e-11 2 -8.839001043967976e-03 -8.839001043574296e-03 3.93680e-13 2.41350e-10 * 3 1.471623397039269e-02 1.471623396974545e-02 6.47239e-13 9.61924e-12 ----------------------------------------------------------------------------------------------------- 23 O 1 7.512535887699691e-02 7.512535887620762e-02 7.89285e-13 6.30830e-12 2 -7.609036154185318e-02 -7.609036154081643e-02 1.03675e-12 1.96293e-12 3 7.087210979883861e-02 7.087210979884033e-02 1.72085e-15 4.14070e-12 ----------------------------------------------------------------------------------------------------- 24 O 1 1.037597217872436e-01 1.037597217901902e-01 2.94666e-12 8.74474e-12 2 4.158576052021713e-02 4.158576052175358e-02 1.53644e-12 1.44691e-11 3 1.951957648184584e-01 1.951957648189081e-01 4.49724e-13 1.11115e-11 ----------------------------------------------------------------------------------------------------- 25 O 1 -2.359144601349861e-01 -2.359144601350491e-01 6.29496e-14 6.68913e-11 2 1.046324229568537e-02 1.046324229551687e-02 1.68497e-13 2.85190e-11 3 -6.422962104216089e-02 -6.422962103975229e-02 2.40860e-12 1.19508e-11 ----------------------------------------------------------------------------------------------------- 26 O 1 -7.018194585951948e-02 -7.018194585642183e-02 3.09765e-12 3.39729e-11 2 2.766692971798742e-01 2.766692971804172e-01 5.43066e-13 1.88514e-11 3 1.902878743397486e-02 1.902878743584763e-02 1.87277e-12 7.90777e-12 ----------------------------------------------------------------------------------------------------- 27 O 1 4.393153758932340e-02 4.393153758126218e-02 8.06121e-12 1.47095e-11 2 4.442023069979590e-02 4.442023069999757e-02 2.01672e-13 9.62069e-12 3 2.694018487540474e-01 2.694018487476657e-01 6.38167e-12 1.94337e-11 ----------------------------------------------------------------------------------------------------- 28 O 1 -1.024196950860833e-01 -1.024196950862181e-01 1.34809e-13 4.56078e-12 2 1.126151445265245e-01 1.126151445256158e-01 9.08690e-13 6.71911e-12 3 1.102455122267053e-01 1.102455122266146e-01 9.07607e-14 8.56525e-12 ----------------------------------------------------------------------------------------------------- 29 O 1 8.107279465834792e-02 8.107279465943582e-02 1.08789e-12 3.52751e-11 2 -1.341580680467614e-01 -1.341580680472684e-01 5.07011e-13 1.64486e-11 3 1.749579205056778e-01 1.749579205074397e-01 1.76198e-12 2.01356e-11 ----------------------------------------------------------------------------------------------------- 30 O 1 1.871826462613271e-01 1.871826462611593e-01 1.67810e-13 8.50719e-12 2 1.532837672139529e-01 1.532837672141540e-01 2.01034e-13 7.83694e-11 3 3.873430040837135e-02 3.873430040796817e-02 4.03177e-13 3.14832e-11 ----------------------------------------------------------------------------------------------------- 31 O 1 9.520423278671072e-02 9.520423278521836e-02 1.49236e-12 7.78918e-11 2 8.394950768036979e-04 8.394950789289081e-04 2.12521e-12 4.48245e-12 3 1.001553048580624e-01 1.001553048587139e-01 6.51437e-13 1.49897e-11 ----------------------------------------------------------------------------------------------------- 32 O 1 3.763173426259220e-02 3.763173426210319e-02 4.89012e-13 4.15501e-11 2 1.318043128140303e-01 1.318043128140165e-01 1.38223e-14 1.87853e-11 3 1.613620349390097e-01 1.613620349389391e-01 7.05824e-14 1.10593e-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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 2.53153e-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 = Be O | a0 = 6.220222056206694 | (Configuration in file "config-BeO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 2.487683174513013e-02 2.487683175058308e-02 5.45295e-12 3.06941e-10 * 2 9.395459317628561e-03 9.395459316552827e-03 1.07573e-12 1.07937e-11 3 1.553723696704885e-02 1.553723696727117e-02 2.22319e-13 4.05490e-12 ----------------------------------------------------------------------------------------------------- 2 Be 1 -1.575493972070731e-01 -1.575493971993951e-01 7.67802e-12 8.22006e-11 2 4.954165206641938e-02 4.954165206202688e-02 4.39250e-12 1.46532e-11 3 2.505001201819572e-01 2.505001201731927e-01 8.76449e-12 5.56815e-11 ----------------------------------------------------------------------------------------------------- 3 Be 1 -2.395355541480437e-02 -2.395355541598309e-02 1.17873e-12 4.14817e-11 2 1.761533821825636e-01 1.761533821808253e-01 1.73830e-12 5.82624e-11 3 -3.709937258901850e-02 -3.709937259225071e-02 3.23221e-12 2.59863e-11 ----------------------------------------------------------------------------------------------------- 4 Be 1 2.950487979204661e-01 2.950487979175836e-01 2.88253e-12 3.74337e-11 2 7.887559380357810e-02 7.887559380939098e-02 5.81288e-12 1.48608e-12 3 -1.054755152817776e-01 -1.054755152789068e-01 2.87076e-12 5.68735e-11 ----------------------------------------------------------------------------------------------------- 5 O 1 6.462030936056509e-03 6.462030936128896e-03 7.23874e-14 1.93999e-11 2 5.593939465011569e-02 5.593939465131054e-02 1.19484e-12 1.65708e-11 3 4.405665184069388e-02 4.405665183431338e-02 6.38051e-12 5.29830e-11 ----------------------------------------------------------------------------------------------------- 6 Be 1 -9.100260833572962e-02 -9.100260832982419e-02 5.90543e-12 4.02529e-11 2 3.021463441286570e-02 3.021463441360011e-02 7.34402e-13 6.27118e-12 3 2.013673815844064e-01 2.013673815774272e-01 6.97917e-12 1.86317e-11 ----------------------------------------------------------------------------------------------------- 7 Be 1 -1.295654497364951e-01 -1.295654497427945e-01 6.29946e-12 5.27837e-11 2 2.110267641399639e-01 2.110267641369289e-01 3.03493e-12 1.17204e-11 3 3.627004488707501e-02 3.627004489244291e-02 5.36789e-12 2.01531e-11 ----------------------------------------------------------------------------------------------------- 8 Be 1 1.969259018396430e-01 1.969259018423575e-01 2.71458e-12 7.68949e-11 2 2.541540941805342e-02 2.541540941087514e-02 7.17829e-12 4.07326e-11 3 7.829920114162286e-03 7.829920112924195e-03 1.23809e-12 5.82048e-11 ----------------------------------------------------------------------------------------------------- 9 Be 1 1.669523863698761e-01 1.669523863756914e-01 5.81535e-12 1.63098e-11 2 -1.021203881235338e-01 -1.021203881219162e-01 1.61754e-12 1.79694e-11 3 2.058679611804681e-01 2.058679611828877e-01 2.41959e-12 2.31863e-11 ----------------------------------------------------------------------------------------------------- 10 O 1 -1.919764482166045e-01 -1.919764482176115e-01 1.00703e-12 1.65970e-11 2 5.362730867206081e-02 5.362730867166836e-02 3.92450e-13 1.06221e-10 3 -1.073458774061197e-01 -1.073458774073249e-01 1.20527e-12 6.90474e-12 ----------------------------------------------------------------------------------------------------- 11 Be 1 -1.461882572807069e-01 -1.461882572844136e-01 3.70670e-12 4.66469e-11 2 1.142562508978576e-02 1.142562509206086e-02 2.27510e-12 6.06588e-11 3 -5.886214722733939e-02 -5.886214722650188e-02 8.37518e-13 5.49653e-11 ----------------------------------------------------------------------------------------------------- 12 Be 1 1.158112615299740e-01 1.158112615293990e-01 5.74998e-13 7.58239e-12 2 -1.419263111011231e-01 -1.419263111048008e-01 3.67770e-12 6.21574e-11 3 2.442305003307454e-02 2.442305003197463e-02 1.09990e-12 1.09083e-11 ----------------------------------------------------------------------------------------------------- 13 O 1 1.010201280161481e-02 1.010201280539977e-02 3.78496e-12 2.92004e-11 2 -3.979412734244570e-01 -3.979412734283121e-01 3.85514e-12 4.67764e-11 3 6.116052044990190e-02 6.116052045214263e-02 2.24073e-12 8.70026e-11 ----------------------------------------------------------------------------------------------------- 14 O 1 1.895571764227834e-01 1.895571764232074e-01 4.24022e-13 2.73085e-11 2 4.117303312057935e-03 4.117303311065837e-03 9.92098e-13 1.23521e-11 3 -2.159464816458798e-02 -2.159464816284139e-02 1.74658e-12 3.41173e-11 ----------------------------------------------------------------------------------------------------- 15 Be 1 -1.432766213853627e-01 -1.432766213793255e-01 6.03725e-12 5.88493e-11 2 -6.723268514041879e-02 -6.723268513228950e-02 8.12929e-12 3.36916e-11 3 -1.634886363998181e-01 -1.634886363979470e-01 1.87114e-12 1.66055e-11 ----------------------------------------------------------------------------------------------------- 16 O 1 -3.125972854875228e-02 -3.125972854969819e-02 9.45910e-13 3.68802e-11 2 1.714346757406123e-01 1.714346757369996e-01 3.61269e-12 1.16123e-11 3 -8.385357237630642e-02 -8.385357238070265e-02 4.39623e-12 8.88958e-11 ----------------------------------------------------------------------------------------------------- 17 O 1 -2.568965297661567e-01 -2.568965297732396e-01 7.08289e-12 6.87430e-11 2 -8.029137407051126e-02 -8.029137406094730e-02 9.56396e-12 2.05384e-11 3 -1.852621533307265e-01 -1.852621533393620e-01 8.63543e-12 1.47979e-10 ----------------------------------------------------------------------------------------------------- 18 O 1 -5.218092103142649e-01 -5.218092103033849e-01 1.08800e-11 1.05126e-10 2 3.861884368388747e-01 3.861884368335441e-01 5.33062e-12 4.35941e-11 3 -3.556794764917921e-01 -3.556794765019654e-01 1.01733e-11 3.51685e-11 ----------------------------------------------------------------------------------------------------- 19 O 1 -7.614055564295583e-02 -7.614055564926846e-02 6.31263e-12 1.26795e-10 2 -5.416520849973933e-02 -5.416520850604509e-02 6.30576e-12 3.85810e-11 3 3.266110380842547e-01 3.266110380841247e-01 1.30007e-13 1.14377e-10 ----------------------------------------------------------------------------------------------------- 20 Be 1 3.132184560905252e-01 3.132184560946082e-01 4.08296e-12 3.18543e-11 2 1.292034083622213e-01 1.292034083550558e-01 7.16557e-12 2.71143e-11 3 -1.565559095356278e-01 -1.565559095310354e-01 4.59238e-12 1.88160e-11 ----------------------------------------------------------------------------------------------------- 21 O 1 1.428704237561005e-01 1.428704237606095e-01 4.50909e-12 5.35494e-11 2 -1.567948883965118e-01 -1.567948884023615e-01 5.84974e-12 4.80106e-11 3 -3.924261226044577e-01 -3.924261226053879e-01 9.30145e-13 4.75842e-11 ----------------------------------------------------------------------------------------------------- 22 Be 1 -1.362235182768575e-01 -1.362235182766736e-01 1.83853e-13 2.99767e-11 2 -4.796855036311981e-02 -4.796855036540388e-02 2.28407e-12 1.12203e-11 3 -5.674748974366164e-03 -5.674748972123687e-03 2.24248e-12 1.43697e-11 ----------------------------------------------------------------------------------------------------- 23 O 1 1.512193486863553e-01 1.512193486855729e-01 7.82485e-13 2.30320e-11 2 6.115128505634046e-03 6.115128508907335e-03 3.27329e-12 2.31481e-11 3 -2.367428885158339e-02 -2.367428885275595e-02 1.17256e-12 1.24863e-11 ----------------------------------------------------------------------------------------------------- 24 O 1 1.621299292181385e-01 1.621299292168559e-01 1.28261e-12 5.51716e-11 2 1.338173630888484e-01 1.338173630829898e-01 5.85859e-12 1.52917e-11 3 4.844930495844136e-01 4.844930495896370e-01 5.22343e-12 6.48148e-12 ----------------------------------------------------------------------------------------------------- 25 Be 1 1.987498990987944e-01 1.987498990970066e-01 1.78785e-12 4.25849e-11 2 -1.068937504522056e-01 -1.068937504525560e-01 3.50414e-13 1.33952e-11 3 8.819793835683908e-02 8.819793835842532e-02 1.58625e-12 1.86983e-11 ----------------------------------------------------------------------------------------------------- 26 O 1 -2.105593441210203e-01 -2.105593441163829e-01 4.63740e-12 4.84210e-12 2 -5.323208542988254e-02 -5.323208543470343e-02 4.82089e-12 2.24919e-11 3 1.173696881341641e-01 1.173696881349984e-01 8.34222e-13 7.36398e-12 ----------------------------------------------------------------------------------------------------- 27 Be 1 -1.936391812654571e-01 -1.936391812693824e-01 3.92530e-12 1.89588e-11 2 -5.613789315518886e-02 -5.613789314849420e-02 6.69465e-12 5.28620e-11 3 -5.441741401060574e-02 -5.441741400537245e-02 5.23329e-12 5.85306e-11 ----------------------------------------------------------------------------------------------------- 28 O 1 -6.905208307084368e-02 -6.905208307063802e-02 2.05655e-13 7.08904e-12 2 -6.825268316186023e-02 -6.825268316652348e-02 4.66326e-12 1.62855e-11 3 5.255293633485648e-02 5.255293633266991e-02 2.18657e-12 6.60545e-12 ----------------------------------------------------------------------------------------------------- 29 O 1 2.916054702398502e-01 2.916054702359424e-01 3.90776e-12 3.20748e-11 2 -1.755665234667315e-01 -1.755665234690335e-01 2.30205e-12 6.05462e-11 3 -9.250842006093192e-02 -9.250842006921106e-02 8.27914e-12 6.56100e-11 ----------------------------------------------------------------------------------------------------- 30 O 1 2.541452561335640e-01 2.541452561415488e-01 7.98478e-12 2.45107e-11 2 1.152523288800956e-01 1.152523288603610e-01 1.97346e-11 9.80960e-11 3 1.434502650473266e-01 1.434502650468862e-01 4.40342e-13 5.09934e-11 ----------------------------------------------------------------------------------------------------- 31 Be 1 -2.126470134360401e-01 -2.126470134327706e-01 3.26955e-12 6.79506e-11 2 8.110579747771443e-02 8.110579748553959e-02 7.82516e-12 3.16485e-11 3 -1.105222553819063e-01 -1.105222553871599e-01 5.25352e-12 5.00535e-11 ----------------------------------------------------------------------------------------------------- 32 Be 1 7.206431923025271e-02 7.206431923171509e-02 1.46239e-12 3.96549e-11 2 -2.203260511738100e-01 -2.203260511839629e-01 1.01529e-11 1.35024e-11 3 -1.052472440936773e-01 -1.052472440951792e-01 1.50187e-12 3.28833e-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 = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 5.35277e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.53153e-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 2.53153e-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.