!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 Supported species : Au Cu 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 = Au | a0 = 4.068779373168946 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.011037293518884e+00 1.011037293519419e+00 5.35127e-13 2.31506e-11 2 5.859759858330114e-01 5.859759858044128e-01 2.85986e-11 8.97999e-11 3 6.115619835706190e-01 6.115619834316359e-01 1.38983e-10 2.35407e-11 ----------------------------------------------------------------------------------------------------- 2 Au 1 -2.387555841859129e-01 -2.387555841509919e-01 3.49210e-11 6.35568e-10 2 9.095433609242967e-01 9.095433609654625e-01 4.11658e-11 4.31065e-11 3 1.718049418931658e+00 1.718049418945060e+00 1.34013e-11 1.43269e-10 ----------------------------------------------------------------------------------------------------- 3 Au 1 5.628379454823337e-01 5.628379454731121e-01 9.22162e-12 1.97169e-10 2 1.345871571168344e+00 1.345871571194700e+00 2.63560e-11 3.87921e-11 3 -8.110703686606607e-02 -8.110703691316920e-02 4.71031e-11 8.28208e-10 ----------------------------------------------------------------------------------------------------- 4 Au 1 1.626962842932719e+00 1.626962842885388e+00 4.73313e-11 2.03868e-09 * 2 5.096360098059338e-01 5.096360099379431e-01 1.32009e-10 1.43437e-09 3 6.289413035101887e-01 6.289413035519906e-01 4.18019e-11 6.06554e-11 ----------------------------------------------------------------------------------------------------- 5 Au 1 -5.074982947275546e-02 -5.074982950150776e-02 2.87523e-11 2.00825e-10 2 8.213350639616583e-01 8.213350639288621e-01 3.27962e-11 9.67127e-11 3 1.235628823866591e+00 1.235628823883918e+00 1.73264e-11 5.65576e-11 ----------------------------------------------------------------------------------------------------- 6 Au 1 -1.226672604375209e+00 -1.226672604488540e+00 1.13330e-10 2.23028e-10 2 5.721717572621603e-01 5.721717573004984e-01 3.83381e-11 3.93262e-10 3 1.328894069193604e+00 1.328894069215957e+00 2.23526e-11 2.46343e-10 ----------------------------------------------------------------------------------------------------- 7 Au 1 2.151302785575046e-01 2.151302783869728e-01 1.70532e-10 2.60583e-10 2 -4.953787818956264e-01 -4.953787819564729e-01 6.08466e-11 6.31427e-10 3 -2.047141969778665e+00 -2.047141969770015e+00 8.64997e-12 4.95985e-10 ----------------------------------------------------------------------------------------------------- 8 Au 1 -1.361313204908616e+00 -1.361313204917496e+00 8.88001e-12 2.58859e-10 2 -8.276521149742150e-01 -8.276521149721745e-01 2.04048e-12 3.68111e-10 3 -4.561749352464897e-01 -4.561749354722461e-01 2.25756e-10 1.40855e-09 ----------------------------------------------------------------------------------------------------- 9 Au 1 7.745459435887940e-01 7.745459436371614e-01 4.83674e-11 4.51553e-11 2 -9.217506991412757e-01 -9.217506990835900e-01 5.76857e-11 3.53267e-10 3 8.204949493028945e-01 8.204949493846539e-01 8.17595e-11 6.91609e-10 ----------------------------------------------------------------------------------------------------- 10 Au 1 -2.672386043979334e-01 -2.672386044871820e-01 8.92486e-11 4.52811e-10 2 -6.547510096539908e-01 -6.547510096597380e-01 5.74718e-12 1.53024e-09 3 2.390470097603129e-01 2.390470098776307e-01 1.17318e-10 2.82842e-10 ----------------------------------------------------------------------------------------------------- 11 Au 1 -2.216444728529172e-01 -2.216444727516022e-01 1.01315e-10 1.05575e-09 2 -9.224830149523550e-01 -9.224830150524833e-01 1.00128e-10 1.11152e-09 3 1.493748010184364e-01 1.493748010158474e-01 2.58907e-12 2.50433e-09 * ----------------------------------------------------------------------------------------------------- 12 Au 1 1.136185518044069e+00 1.136185518036662e+00 7.40763e-12 1.57805e-10 2 -5.863336729227879e-01 -5.863336729799845e-01 5.71966e-11 3.85912e-10 3 4.740204582765380e-01 4.740204582555261e-01 2.10119e-11 5.07932e-10 ----------------------------------------------------------------------------------------------------- 13 Au 1 -1.217551034211350e+00 -1.217551034217595e+00 6.24500e-12 4.67311e-10 2 -1.469307373592167e+00 -1.469307373532933e+00 5.92340e-11 1.96925e-10 3 -1.351865708551601e+00 -1.351865708556429e+00 4.82725e-12 1.87260e-10 ----------------------------------------------------------------------------------------------------- 14 Au 1 -7.469036454758916e-01 -7.469036454844024e-01 8.51075e-12 4.28071e-11 2 -4.729120060924918e-01 -4.729120060863198e-01 6.17201e-12 2.48420e-10 3 7.932546890047765e-01 7.932546889748957e-01 2.98808e-11 1.58552e-10 ----------------------------------------------------------------------------------------------------- 15 Au 1 1.404613714397171e+00 1.404613714391275e+00 5.89595e-12 1.18895e-10 2 -9.460107231751618e-01 -9.460107231821158e-01 6.95399e-12 1.23516e-10 3 7.130124606781985e-01 7.130124606884625e-01 1.02640e-11 9.47489e-11 ----------------------------------------------------------------------------------------------------- 16 Au 1 5.382893347778235e-01 5.382893348366183e-01 5.87949e-11 1.18071e-10 2 8.826757068404509e-01 8.826757068485447e-01 8.09375e-12 7.68150e-11 3 1.163210058698175e+00 1.163210058834052e+00 1.35876e-10 8.36946e-10 ----------------------------------------------------------------------------------------------------- 17 Au 1 6.679779613412227e-01 6.679779613355680e-01 5.65470e-12 5.03083e-10 2 9.247259378832626e-01 9.247259378865152e-01 3.25262e-12 4.05038e-10 3 -5.980173873580729e-01 -5.980173873851318e-01 2.70589e-11 7.62287e-11 ----------------------------------------------------------------------------------------------------- 18 Au 1 2.526458645105844e-01 2.526458645134294e-01 2.84500e-12 9.89686e-11 2 8.391655741883618e-01 8.391655741716912e-01 1.66706e-11 1.00632e-09 3 -2.764789983276524e-01 -2.764789984013452e-01 7.36928e-11 1.25969e-10 ----------------------------------------------------------------------------------------------------- 19 Au 1 6.183949785649433e-01 6.183949785962484e-01 3.13051e-11 5.33968e-11 2 7.316994510573834e-01 7.316994510593143e-01 1.93090e-12 2.26591e-09 * 3 -7.694720770009990e-01 -7.694720769506685e-01 5.03304e-11 2.48012e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 1.169841592868372e+00 1.169841592939692e+00 7.13201e-11 2.51974e-10 2 7.536804173542707e-01 7.536804173742011e-01 1.99304e-11 2.03999e-11 3 -1.098336593289957e+00 -1.098336593291589e+00 1.63203e-12 3.79841e-10 ----------------------------------------------------------------------------------------------------- 21 Au 1 -1.758825142990080e+00 -1.758825143052041e+00 6.19607e-11 6.87606e-10 2 1.068135221860510e+00 1.068135221817795e+00 4.27152e-11 1.21320e-10 3 1.119720095349109e+00 1.119720095361415e+00 1.23064e-11 1.07015e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 -8.666791268836604e-01 -8.666791267592763e-01 1.24384e-10 3.51241e-10 2 1.985085734318486e+00 1.985085734319021e+00 5.34683e-13 2.27293e-10 3 1.134187074528668e+00 1.134187074473697e+00 5.49716e-11 2.48277e-10 ----------------------------------------------------------------------------------------------------- 23 Au 1 -9.509597584782691e-01 -9.509597584303707e-01 4.78984e-11 1.47067e-10 2 7.482672979935892e-01 7.482672979875608e-01 6.02840e-12 1.59491e-10 3 -9.044269767415269e-01 -9.044269767306826e-01 1.08443e-11 2.05013e-10 ----------------------------------------------------------------------------------------------------- 24 Au 1 -9.829297041275113e-02 -9.829297049377010e-02 8.10190e-11 6.83989e-10 2 4.329992620404531e-01 4.329992619263510e-01 1.14102e-10 7.64761e-10 3 -1.735646555428073e+00 -1.735646555398986e+00 2.90863e-11 1.59135e-09 ----------------------------------------------------------------------------------------------------- 25 Au 1 6.436599502209727e-01 6.436599502239786e-01 3.00593e-12 7.37630e-11 2 -8.613817903675181e-01 -8.613817903711826e-01 3.66451e-12 3.44609e-11 3 4.320895700653068e-01 4.320895700715865e-01 6.27975e-12 4.83286e-10 ----------------------------------------------------------------------------------------------------- 26 Au 1 -4.094260474627381e-01 -4.094260475071904e-01 4.44522e-11 1.98949e-10 2 -5.290687230660069e-01 -5.290687231079304e-01 4.19235e-11 1.63823e-10 3 -9.216235385303966e-01 -9.216235385184529e-01 1.19437e-11 1.45019e-10 ----------------------------------------------------------------------------------------------------- 27 Au 1 1.127252858820051e+00 1.127252858799022e+00 2.10287e-11 3.35414e-11 2 -2.352964969686508e+00 -2.352964969773262e+00 8.67542e-11 7.50994e-10 3 -9.769655863287002e-01 -9.769655863360431e-01 7.34290e-12 5.86596e-10 ----------------------------------------------------------------------------------------------------- 28 Au 1 -2.871845492451158e-01 -2.871845491981255e-01 4.69903e-11 5.74774e-10 2 2.768617258698935e-01 2.768617258958506e-01 2.59571e-11 5.95295e-11 3 -8.255790813227113e-01 -8.255790813574975e-01 3.47862e-11 1.78857e-10 ----------------------------------------------------------------------------------------------------- 29 Au 1 -6.830124673391031e-01 -6.830124672522216e-01 8.68815e-11 8.45205e-10 2 -6.890597263934041e-01 -6.890597267182319e-01 3.24828e-10 9.34624e-10 3 6.729237297429546e-01 6.729237298274097e-01 8.44551e-11 2.67828e-09 * ----------------------------------------------------------------------------------------------------- 30 Au 1 -1.095855119689523e+00 -1.095855119709456e+00 1.99329e-11 6.29630e-11 2 -4.272799976172666e-01 -4.272799977070690e-01 8.98023e-11 3.63121e-10 3 2.734294569359638e-01 2.734294569689742e-01 3.30105e-11 1.40768e-10 ----------------------------------------------------------------------------------------------------- 31 Au 1 -4.352956618565410e-01 -4.352956618542607e-01 2.28029e-12 3.36118e-10 2 -8.902759617139214e-01 -8.902759617088365e-01 5.08493e-12 1.18590e-10 3 -7.446500014995792e-01 -7.446500015545980e-01 5.50189e-11 1.00960e-10 ----------------------------------------------------------------------------------------------------- 32 Au 1 1.669837466129219e-01 1.669837465874203e-01 2.55016e-11 1.78799e-10 2 -3.412195131173708e-01 -3.412195130879820e-01 2.93888e-11 6.11276e-10 3 -7.203535061635051e-01 -7.203535062012312e-01 3.77260e-11 1.97697e-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 = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 8.24260e-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. MONOATOMIC STRUCTURE -- Species = Cu | a0 = 3.6135807037353516 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 4.844260498839127e-01 4.844260498955626e-01 1.16498e-11 6.46424e-10 2 2.747595567641015e-01 2.747595567332698e-01 3.08317e-11 2.01955e-09 3 1.875566773354226e-01 1.875566773153992e-01 2.00234e-11 1.39795e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 1.166241867557496e+00 1.166241867535893e+00 2.16029e-11 4.39337e-09 * 2 -2.576476369569102e+00 -2.576476369520118e+00 4.89839e-11 1.06615e-09 3 -2.604617701267894e+00 -2.604617701223181e+00 4.47136e-11 5.98899e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.862666870078182e+00 2.862666870299693e+00 2.21511e-10 2.40357e-10 2 -2.388740152839632e+00 -2.388740152889178e+00 4.95453e-11 1.49996e-10 3 -1.605247459470166e+00 -1.605247459491226e+00 2.10605e-11 2.86199e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -3.655881751674739e+00 -3.655881751685278e+00 1.05387e-11 5.37597e-11 2 2.250213983593016e+00 2.250213983589905e+00 3.11173e-12 1.41234e-09 3 4.740228501180236e-02 4.740228487573619e-02 1.36066e-10 1.20565e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.638283900575378e+00 -1.638283900598897e+00 2.35190e-11 7.30976e-10 2 -1.038513032623127e+00 -1.038513032613274e+00 9.85345e-12 8.53896e-10 3 -1.881456536323496e-01 -1.881456537298120e-01 9.74624e-11 2.83977e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.306738685567584e+00 1.306738685395302e+00 1.72283e-10 5.01292e-10 2 6.150959153795571e-01 6.150959153840115e-01 4.45444e-12 8.04423e-10 3 4.653850348137385e-01 4.653850347522166e-01 6.15219e-11 5.26132e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.249100573992503e+00 1.249100573975138e+00 1.73650e-11 1.19870e-10 2 -2.618421097585626e+00 -2.618421097639265e+00 5.36389e-11 4.33920e-10 3 -2.030888717655980e+00 -2.030888717709728e+00 5.37486e-11 5.97234e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.499447428991220e+00 -2.499447429125269e+00 1.34048e-10 4.03720e-10 2 1.620614451952605e+00 1.620614452037983e+00 8.53784e-11 2.42438e-10 3 -2.207210378085065e+00 -2.207210378074908e+00 1.01568e-11 1.09612e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -2.596626859610236e+00 -2.596626859598379e+00 1.18572e-11 7.37432e-10 2 -2.981036777824480e-01 -2.981036778654826e-01 8.30346e-11 3.88749e-10 3 -1.355539810569147e+00 -1.355539810622984e+00 5.38376e-11 2.13236e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 8.822788414091676e-01 8.822788414015424e-01 7.62512e-12 2.59119e-10 2 6.139746865287334e-01 6.139746863992246e-01 1.29509e-10 6.02268e-10 3 1.642421445956404e-01 1.642421445050037e-01 9.06366e-11 4.23835e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 2.491433822256695e+00 2.491433822370082e+00 1.13388e-10 5.05723e-10 2 2.295724764211162e+00 2.295724764103844e+00 1.07318e-10 7.73698e-10 3 4.496776097807860e+00 4.496776097945730e+00 1.37870e-10 4.24896e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 7.246818421596595e-01 7.246818421717407e-01 1.20812e-11 1.95532e-10 2 1.717495548044615e+00 1.717495548153583e+00 1.08968e-10 3.02711e-10 3 -1.738464503773797e+00 -1.738464503768992e+00 4.80482e-12 1.04651e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -5.377310513623420e-01 -5.377310513337697e-01 2.85723e-11 7.62727e-11 2 8.144192315533683e-01 8.144192315739989e-01 2.06306e-11 1.03929e-10 3 -2.269613519030629e-02 -2.269613518388664e-02 6.41965e-12 1.49990e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.148338442536799e-01 2.148338441402055e-01 1.13474e-10 1.13659e-09 2 -7.731879707164617e-01 -7.731879707684243e-01 5.19625e-11 7.14039e-10 3 -2.140045186087028e-01 -2.140045186237177e-01 1.50150e-11 3.08746e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.077839525300162e+00 1.077839525226982e+00 7.31795e-11 2.44615e-10 2 8.744379981862475e-01 8.744379981927313e-01 6.48381e-12 2.22231e-10 3 -5.444631466546334e-01 -5.444631465754771e-01 7.91562e-11 4.41793e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -7.480610473912850e-01 -7.480610474677277e-01 7.64427e-11 3.30463e-10 2 -8.727976332621068e-01 -8.727976333359653e-01 7.38585e-11 3.12190e-10 3 1.397774188835279e+00 1.397774188948999e+00 1.13720e-10 7.35812e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.386251638420343e+00 -1.386251638414659e+00 5.68368e-12 4.84052e-10 2 -1.269145084298253e+00 -1.269145084209981e+00 8.82725e-11 1.56259e-10 3 1.281212088152276e+00 1.281212088176884e+00 2.46081e-11 3.41931e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 7.306085316686268e-01 7.306085316920410e-01 2.34142e-11 6.23223e-10 2 3.344307950574369e+00 3.344307950591082e+00 1.67129e-11 3.10786e-09 * 3 1.650216433255501e+00 1.650216433311548e+00 5.60472e-11 2.50016e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.008072267049554e+00 1.008072267014830e+00 3.47242e-11 2.65274e-10 2 -1.159763059624980e+00 -1.159763059628434e+00 3.45390e-12 4.31827e-10 3 -5.937061133286249e-01 -5.937061133290237e-01 3.98792e-13 2.50430e-09 * ----------------------------------------------------------------------------------------------------- 20 Cu 1 -5.254766766997578e-01 -5.254766766907051e-01 9.05276e-12 5.22175e-10 2 1.704600104533102e+00 1.704600104476843e+00 5.62590e-11 2.44613e-10 3 -5.189256180443106e-01 -5.189256178970314e-01 1.47279e-10 2.58047e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 1.545142680588288e-01 1.545142680216473e-01 3.71815e-11 2.51302e-10 2 -1.983087001531658e+00 -1.983087001507694e+00 2.39639e-11 1.85371e-10 3 2.071322660818493e+00 2.071322660905942e+00 8.74492e-11 1.87627e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.529294178765859e+00 1.529294178762618e+00 3.24052e-12 1.52818e-10 2 1.681032796470482e+00 1.681032796446857e+00 2.36253e-11 9.17967e-10 3 3.307009974496585e+00 3.307009974558930e+00 6.23457e-11 1.56732e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -9.471821751608025e-01 -9.471821751671030e-01 6.30052e-12 9.05857e-11 2 9.144631784643238e-01 9.144631784627586e-01 1.56519e-12 9.92739e-11 3 -1.056417824347704e+00 -1.056417824334367e+00 1.33369e-11 1.30241e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 6.454228567305994e-01 6.454228567276362e-01 2.96319e-12 2.72885e-10 2 6.204636022281815e-01 6.204636022262653e-01 1.91624e-12 5.80575e-09 * 3 -8.553038994975320e-01 -8.553038995454680e-01 4.79360e-11 6.78403e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 7.287980477613434e-01 7.287980477026319e-01 5.87115e-11 7.81634e-11 2 -2.190220547897161e+00 -2.190220547723249e+00 1.73912e-10 9.66851e-10 3 2.266568350175937e+00 2.266568350136256e+00 3.96816e-11 6.57431e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -3.045583464357247e+00 -3.045583464395839e+00 3.85922e-11 1.53096e-09 2 1.241996244951683e+00 1.241996244984925e+00 3.32421e-11 2.64372e-10 3 -4.373998730880326e+00 -4.373998730871948e+00 8.37819e-12 3.99417e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -2.341844612637527e+00 -2.341844612693902e+00 5.63758e-11 4.18994e-11 2 -3.851018017455817e+00 -3.851018017437605e+00 1.82117e-11 9.11586e-11 3 6.753390799378594e-01 6.753390799163252e-01 2.15341e-11 9.43393e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 6.132659754712163e-01 6.132659755236699e-01 5.24536e-11 2.04697e-10 2 -5.622278582680116e-01 -5.622278582619917e-01 6.01985e-12 1.54440e-10 3 -8.720476168970223e-01 -8.720476169344012e-01 3.73790e-11 2.04395e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.567398799045155e+00 -1.567398798976565e+00 6.85896e-11 1.18850e-10 2 1.183489747936767e+00 1.183489748157017e+00 2.20250e-10 3.46930e-10 3 1.696234977779745e+00 1.696234977744313e+00 3.54317e-11 2.27278e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -8.712331724578178e-01 -8.712331724893790e-01 3.15612e-11 1.07152e-10 2 -9.560982369675908e-01 -9.560982369417240e-01 2.58668e-11 1.14794e-11 3 -2.779627668638210e-01 -2.779627668655963e-01 1.77530e-12 4.99669e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -8.803308876847757e-01 -8.803308876236268e-01 6.11490e-11 6.51758e-10 2 -3.318575462678973e-01 -3.318575462685236e-01 6.26277e-13 1.88055e-09 3 -9.943106500982613e-01 -9.943106500927875e-01 5.47373e-12 1.45584e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 5.371115418103555e+00 5.371115418025672e+00 7.78826e-11 7.81900e-10 2 1.102567525317556e+00 1.102567525360200e+00 4.26432e-11 3.20182e-11 3 2.346911251849505e+00 2.346911251838332e+00 1.11724e-11 1.15070e-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 = 4, direction = 3: |F_model - F_numer| error = ----------------------- = 2.87046e-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 = Au Cu | a0 = 3.8348609585129454 | (Configuration in file "config-AuCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 9.727524953042516e-01 9.727524953007763e-01 3.47522e-12 1.00738e-09 2 -9.535587655897004e-01 -9.535587656006358e-01 1.09354e-11 8.03906e-08 * 3 -1.713112523360383e+00 -1.713112523505247e+00 1.44864e-10 3.56142e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -3.401382469256907e-01 -3.401382469422234e-01 1.65327e-11 3.68846e-11 2 -4.291171300884996e-01 -4.291171300886388e-01 1.39166e-13 2.33998e-08 * 3 1.250895492559115e+00 1.250895492555729e+00 3.38574e-12 1.56050e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -1.620993534662980e+00 -1.620993534689204e+00 2.62237e-11 8.85108e-11 2 8.790564039502249e-01 8.790564039390870e-01 1.11379e-11 9.14822e-11 3 -1.848627596235222e+00 -1.848627596247583e+00 1.23610e-11 8.95688e-11 ----------------------------------------------------------------------------------------------------- 4 Au 1 1.216701359878181e+00 1.216701359864179e+00 1.40012e-11 9.64167e-11 2 2.175229982314908e+00 2.175229982338503e+00 2.35949e-11 3.69271e-10 3 2.276634466522150e+00 2.276634466597439e+00 7.52891e-11 1.06938e-09 ----------------------------------------------------------------------------------------------------- 5 Au 1 -1.361838862132515e+00 -1.361838862152989e+00 2.04736e-11 7.61762e-11 2 8.600712758552223e-01 8.600712757870813e-01 6.81409e-11 1.55926e-10 3 6.360163802558436e-02 6.360163802959060e-02 4.00624e-12 2.04413e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -8.628720845055189e-01 -8.628720845436423e-01 3.81234e-11 1.05360e-09 2 4.425247590209603e-01 4.425247590438864e-01 2.29262e-11 3.05265e-10 3 8.719867544043098e-01 8.719867543967403e-01 7.56950e-12 1.90239e-09 ----------------------------------------------------------------------------------------------------- 7 Au 1 1.411975315735647e-01 1.411975314842437e-01 8.93211e-11 1.43993e-10 2 8.697141071599149e-01 8.697141071701022e-01 1.01873e-11 1.55035e-11 3 1.230243362851431e+00 1.230243362830471e+00 2.09601e-11 1.41711e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 1.505516797175688e-02 1.505516808505675e-02 1.13300e-10 2.33248e-10 2 7.163171775920835e-01 7.163171775738723e-01 1.82112e-11 3.62143e-10 3 5.336443253742467e-01 5.336443253037091e-01 7.05376e-11 2.77133e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 1.038193452239033e+00 1.038193452218435e+00 2.05984e-11 7.22111e-10 2 -2.362339192962210e-01 -2.362339195632240e-01 2.67003e-10 3.61043e-10 3 1.128010261870952e+00 1.128010261893325e+00 2.23732e-11 1.17938e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.000429215810613e+00 -1.000429215779111e+00 3.15015e-11 6.45717e-11 2 4.342904237225172e-01 4.342904237308344e-01 8.31718e-12 3.98102e-10 3 -1.143385882612288e+00 -1.143385882703367e+00 9.10789e-11 2.99844e-10 ----------------------------------------------------------------------------------------------------- 11 Au 1 -5.126300232790992e+00 -5.126300232924563e+00 1.33570e-10 4.58083e-10 2 1.290452700690767e-01 1.290452700594868e-01 9.58986e-12 7.83330e-10 3 -6.939267561628392e+00 -6.939267561537094e+00 9.12976e-11 3.15652e-09 * ----------------------------------------------------------------------------------------------------- 12 Cu 1 9.393881278163677e-01 9.393881277936457e-01 2.27220e-11 4.08526e-10 2 -6.271658081539436e-01 -6.271658081517366e-01 2.20701e-12 6.76802e-11 3 8.988096448337334e-02 8.988096449483911e-02 1.14658e-11 1.18269e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.037940076997463e+00 1.037940076986131e+00 1.13314e-11 2.64160e-10 2 1.167145283199681e-01 1.167145283733986e-01 5.34305e-11 2.16388e-10 3 1.046040143361572e+00 1.046040143350513e+00 1.10594e-11 4.25297e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -1.061504789381995e+00 -1.061504789378060e+00 3.93419e-12 3.96272e-11 2 -9.737608130064952e-01 -9.737608129921534e-01 1.43418e-11 1.50788e-10 3 1.199148475507137e+00 1.199148475524022e+00 1.68849e-11 8.52012e-11 ----------------------------------------------------------------------------------------------------- 15 Au 1 -1.412563179734551e+00 -1.412563179682972e+00 5.15792e-11 7.07208e-10 2 -1.874399514269206e+00 -1.874399514242042e+00 2.71636e-11 7.51379e-11 3 -1.865029414717915e+00 -1.865029414613205e+00 1.04709e-10 1.38456e-09 ----------------------------------------------------------------------------------------------------- 16 Au 1 9.906068404729644e-01 9.906068405037660e-01 3.08016e-11 1.01424e-09 2 -2.668146373849932e-01 -2.668146373806912e-01 4.30206e-12 1.27545e-10 3 1.299349992654654e-01 1.299349993512409e-01 8.57756e-11 4.98886e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 6.433742454591121e-01 6.433742455064971e-01 4.73850e-11 2.67182e-10 2 4.479708838200083e-01 4.479708838008367e-01 1.91716e-11 4.41410e-11 3 -5.165307302398509e-01 -5.165307302364690e-01 3.38185e-12 5.51543e-09 * ----------------------------------------------------------------------------------------------------- 18 Au 1 -1.042058968949388e+00 -1.042058968996038e+00 4.66498e-11 1.11338e-10 2 -4.088414379751617e+00 -4.088414379828574e+00 7.69571e-11 1.54387e-10 3 1.418354190857360e+00 1.418354190820114e+00 3.72453e-11 4.19940e-10 ----------------------------------------------------------------------------------------------------- 19 Au 1 -7.612706744033831e-01 -7.612706743665728e-01 3.68103e-11 1.22733e-09 2 1.275423815042993e+00 1.275423815110246e+00 6.72524e-11 1.76838e-10 3 4.246522117766315e-01 4.246522118193929e-01 4.27614e-11 2.79197e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -2.069904824698987e-01 -2.069904824902740e-01 2.03753e-11 1.68731e-10 2 -3.271825580196270e-01 -3.271825580402463e-01 2.06193e-11 1.94475e-10 3 -2.232719523600793e-01 -2.232719523504618e-01 9.61745e-12 4.94999e-11 ----------------------------------------------------------------------------------------------------- 21 Au 1 2.637185265295222e+00 2.637185265369477e+00 7.42548e-11 8.22214e-10 2 7.797153613988281e-01 7.797153611685851e-01 2.30243e-10 9.52865e-10 3 -4.520616605381662e-02 -4.520616605022445e-02 3.59218e-12 4.15273e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 -4.901744797107597e-01 -4.901744797156171e-01 4.85734e-12 3.21607e-10 2 5.903515678023090e-01 5.903515678478310e-01 4.55220e-11 4.04854e-10 3 -1.573359218901779e+00 -1.573359218847669e+00 5.41100e-11 1.31852e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -7.948260504303392e-01 -7.948260504306064e-01 2.67231e-13 3.50391e-11 2 4.035472461500894e-01 4.035472461578656e-01 7.77617e-12 2.03979e-10 3 -6.203496411630417e-01 -6.203496411418403e-01 2.12014e-11 5.29855e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -1.208139367940580e+00 -1.208139367937308e+00 3.27205e-12 2.82710e-09 * 2 5.860391062096136e-01 5.860391063464332e-01 1.36820e-10 7.16189e-10 3 5.383074711488661e-01 5.383074711014758e-01 4.73903e-11 5.94504e-11 ----------------------------------------------------------------------------------------------------- 25 Au 1 7.734281813819351e-01 7.734281814063723e-01 2.44371e-11 3.09860e-10 2 -1.302817752512306e+00 -1.302817752571329e+00 5.90230e-11 5.10983e-10 3 -9.598326293075994e-01 -9.598326293739856e-01 6.63862e-11 1.47256e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.775247006317463e+00 -1.775247006335213e+00 1.77500e-11 1.13183e-10 2 1.154329102184716e+00 1.154329102176443e+00 8.27294e-12 4.15075e-10 3 8.609384340047813e-01 8.609384340443021e-01 3.95208e-11 9.90952e-11 ----------------------------------------------------------------------------------------------------- 27 Au 1 1.183222742630617e+00 1.183222742618925e+00 1.16918e-11 2.29609e-10 2 4.185751755148879e-01 4.185751754959852e-01 1.89028e-11 1.22164e-09 3 -1.340177586857667e+00 -1.340177586857618e+00 4.92939e-14 4.95963e-10 ----------------------------------------------------------------------------------------------------- 28 Au 1 1.084849907430728e+00 1.084849907452322e+00 2.15945e-11 4.46283e-10 2 4.263119061765143e-01 4.263119060983349e-01 7.81794e-11 4.62377e-10 3 2.724263445726510e-01 2.724263445792315e-01 6.58051e-12 1.96376e-10 ----------------------------------------------------------------------------------------------------- 29 Au 1 8.022430044768990e+00 8.022430044892424e+00 1.23434e-10 8.71740e-10 2 -8.435615748433930e-01 -8.435615748647509e-01 2.13579e-11 5.03017e-10 3 5.776705365391119e+00 5.776705365568184e+00 1.77065e-10 1.80163e-09 ----------------------------------------------------------------------------------------------------- 30 Au 1 -2.633374012755424e-01 -2.633374012583838e-01 1.71586e-11 4.96944e-10 2 9.073466549216147e-01 9.073466548120566e-01 1.09558e-10 2.60825e-10 3 1.137647159058296e+00 1.137647159071983e+00 1.36868e-11 2.34049e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -6.967192867611700e-01 -6.967192867722550e-01 1.10850e-11 9.54709e-10 2 -5.968099818431296e-01 -5.968099818477783e-01 4.64873e-12 9.58468e-10 3 -3.560283625489205e-01 -3.560283624918257e-01 5.70948e-11 2.36611e-09 ----------------------------------------------------------------------------------------------------- 32 Au 1 -6.709215750168086e-01 -6.709215750520721e-01 3.52635e-11 2.78517e-10 2 -1.092737912467321e+00 -1.092737912398244e+00 6.90765e-11 7.32178e-10 3 -1.104872795048091e+00 -1.104872795040643e+00 7.44804e-12 2.40980e-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 = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 7.52565e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.52565e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 7.52565e-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.