!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Landa_Wynblatt_AlPb__MO_699137396381_004 Supported species : Al Pb 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 = Al | a0 = 4.03103637695 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.599866776178768e-01 1.599866776378041e-01 1.99273e-11 2.99269e-11 2 -8.876071716313901e-02 -8.876071717354291e-02 1.04039e-11 1.71484e-09 3 -3.888217056248214e-01 -3.888217057993617e-01 1.74540e-10 1.46631e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -3.988240747470979e-01 -3.988240747031132e-01 4.39846e-11 2.49507e-08 * 2 8.454171049675164e-01 8.454171047447698e-01 2.22747e-10 7.29687e-10 3 6.318095309131228e-01 6.318095309089637e-01 4.15901e-12 2.28039e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 4.677623094059002e-01 4.677623093749858e-01 3.09144e-11 2.98131e-09 2 6.128897738007444e-01 6.128897738627163e-01 6.19719e-11 8.93205e-10 3 9.447265438152339e-01 9.447265443819407e-01 5.66707e-10 3.18137e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 6.745119471409325e-01 6.745119471396712e-01 1.26132e-12 5.93753e-10 2 4.106489063686935e-01 4.106489061360000e-01 2.32693e-10 2.68303e-09 3 9.466520925216092e-01 9.466520923498154e-01 1.71794e-10 1.74500e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.084813391440984e-01 3.084813391650855e-01 2.09871e-11 2.41338e-10 2 4.187037687992391e-02 4.187037681415746e-02 6.57664e-11 6.02464e-09 3 1.879818460778619e-02 1.879818467431802e-02 6.65318e-11 5.07056e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -7.254138915042544e-01 -7.254138915172175e-01 1.29631e-11 9.32699e-11 2 4.467129265191104e-01 4.467129265184640e-01 6.46427e-13 3.36330e-10 3 6.341390949695838e-01 6.341390949188775e-01 5.07062e-11 4.73700e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.222492549770055e+00 1.222492549776729e+00 6.67355e-12 4.54089e-10 2 -2.072748476830058e+00 -2.072748476809101e+00 2.09570e-11 1.56833e-09 3 -2.376642895083081e+00 -2.376642895063706e+00 1.93747e-11 3.43429e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.190170476696882e+00 -2.190170476720013e+00 2.31308e-11 4.94982e-10 2 -1.700767178504896e-01 -1.700767179805926e-01 1.30103e-10 2.74872e-10 3 -6.032300440929550e-01 -6.032300440553525e-01 3.76025e-11 2.46799e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.167434426970872e-01 -1.167434426890851e-01 8.00213e-12 2.68438e-09 2 -1.687672001889426e+00 -1.687672001982654e+00 9.32279e-11 4.21448e-09 3 -1.936323473382582e+00 -1.936323473373066e+00 9.51661e-12 2.15286e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -6.298938150866965e-01 -6.298938151635178e-01 7.68213e-11 1.09121e-09 2 1.465829629557816e-01 1.465829630329231e-01 7.71415e-11 2.44099e-10 3 -6.764358458437633e-01 -6.764358458506476e-01 6.88438e-12 7.26493e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.122017090110819e+00 1.122017089722176e+00 3.88643e-10 1.57373e-08 * 2 -1.127989071727046e+00 -1.127989071687990e+00 3.90561e-11 2.35386e-10 3 1.170516754088750e+00 1.170516754301815e+00 2.13065e-10 7.54283e-08 * ----------------------------------------------------------------------------------------------------- 12 Al 1 6.608743672933112e-02 6.608743674648883e-02 1.71577e-11 1.21845e-09 2 1.609118960466695e+00 1.609118960373857e+00 9.28377e-11 3.34540e-09 3 1.847641134169633e+00 1.847641134110233e+00 5.94005e-11 1.10011e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.422035350925690e+00 -1.422035351320021e+00 3.94332e-10 4.79810e-09 2 -1.616079113901065e+00 -1.616079113980390e+00 7.93257e-11 3.94101e-09 3 -2.109858103942639e+00 -2.109858104022893e+00 8.02540e-11 1.26414e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 6.606015802576265e-02 6.606015800399227e-02 2.17704e-11 1.07765e-09 2 6.131667532415069e-01 6.131667532357066e-01 5.80036e-12 3.96467e-10 3 -1.018841378091154e-01 -1.018841378101779e-01 1.06246e-12 2.23633e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.194244582953139e+00 2.194244583003905e+00 5.07661e-11 2.59353e-10 2 -6.041680197197717e-01 -6.041680195601787e-01 1.59593e-10 1.18218e-09 3 1.621752042705666e+00 1.621752042670283e+00 3.53833e-11 3.88401e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.798436718382561e-01 5.798436718700758e-01 3.18197e-11 5.77976e-10 2 1.286854471572007e+00 1.286854471556448e+00 1.55589e-11 2.03104e-10 3 1.149955849525619e+00 1.149955849461718e+00 6.39018e-11 5.86621e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -4.910772102142651e-01 -4.910772102411667e-01 2.69015e-11 1.30752e-09 2 2.333763523834749e-01 2.333763527332612e-01 3.49786e-10 5.78119e-10 3 -9.913079837394250e-01 -9.913079837406663e-01 1.24134e-12 7.15607e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 3.557184404797022e-01 3.557184404925676e-01 1.28654e-11 1.82418e-08 * 2 1.363269687895047e+00 1.363269688025256e+00 1.30209e-10 1.09917e-09 3 -1.468126963309244e+00 -1.468126963247097e+00 6.21474e-11 2.84539e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 9.321343647433176e-01 9.321343647317593e-01 1.15583e-11 1.99828e-09 2 -4.879810830509936e-01 -4.879810830531640e-01 2.17043e-12 3.65365e-10 3 7.169263909750421e-01 7.169263909558256e-01 1.92165e-11 4.43301e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 2.918257005257626e-01 2.918257005687084e-01 4.29458e-11 3.95625e-10 2 6.707595070976521e-01 6.707595070090739e-01 8.85781e-11 6.48712e-10 3 -2.344385969594158e-01 -2.344385974301637e-01 4.70748e-10 8.74691e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -2.354469605301637e+00 -2.354469605292993e+00 8.64420e-12 8.60418e-10 2 -2.998425680021885e-01 -2.998425679783219e-01 2.38666e-11 8.23169e-11 3 8.048262259495003e-01 8.048262259743837e-01 2.48834e-11 5.57223e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 8.045897693518920e-01 8.045897690863626e-01 2.65529e-10 2.30947e-09 2 2.724851593259795e+00 2.724851593104372e+00 1.55423e-10 7.26480e-10 3 1.281795009239075e+00 1.281795009058032e+00 1.81043e-10 1.31674e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 3.782249218766459e-02 3.782249217649895e-02 1.11656e-11 3.27331e-10 2 8.467998566638238e-02 8.467998565871811e-02 7.66427e-12 3.42557e-10 3 5.962623765945221e-01 5.962623764942617e-01 1.00260e-10 3.71904e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.750685949682092e-01 1.750685950333937e-01 6.51845e-11 5.91227e-10 2 4.030473785747952e-01 4.030473786463870e-01 7.15918e-11 2.67973e-10 3 -5.131389690383370e-01 -5.131389690519846e-01 1.36476e-11 1.25547e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.645697339169780e-01 -2.645697338059904e-01 1.10988e-10 4.05425e-10 2 -1.333470767046530e+00 -1.333470767111171e+00 6.46410e-11 5.70857e-10 3 -9.387667903936705e-01 -9.387667904114207e-01 1.77502e-11 3.02549e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.543784676493499e-01 -4.543784675073710e-01 1.41979e-10 2.54206e-10 2 4.112223751903507e-01 4.112223751645236e-01 2.58270e-11 1.75685e-09 3 -7.853805346866154e-01 -7.853805346986281e-01 1.20127e-11 7.85673e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.324819537894586e+00 1.324819538671711e+00 7.77125e-10 3.30099e-09 2 -2.615012870093155e+00 -2.615012870439925e+00 3.46770e-10 7.53926e-09 3 1.928312410064630e-01 1.928312409441105e-01 6.23525e-11 1.42043e-07 * ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.180904947282335e+00 -1.180904947252884e+00 2.94513e-11 1.13346e-10 2 1.649598354804294e+00 1.649598354730663e+00 7.36315e-11 8.53481e-09 * 3 2.267350908298234e-01 2.267350907385851e-01 9.12383e-11 7.88645e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.076488646873558e+00 -1.076488646770498e+00 1.03060e-10 8.25823e-10 2 -7.003640271724294e-01 -7.003640271502912e-01 2.21382e-11 4.95269e-09 3 2.967636377174775e-01 2.967636379890294e-01 2.71552e-10 8.66956e-09 * ----------------------------------------------------------------------------------------------------- 30 Al 1 -6.094317713546068e-01 -6.094317716920433e-01 3.37437e-10 4.25866e-10 2 3.406115119222221e-01 3.406115118931671e-01 2.90550e-11 4.65332e-10 3 -8.179080599137478e-01 -8.179080598351993e-01 7.85485e-11 1.23784e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 6.134963118119782e-01 6.134963117846254e-01 2.73528e-11 3.40053e-09 2 -1.515725804072183e+00 -1.515725804084246e+00 1.20626e-11 4.46952e-10 3 8.235438967967478e-01 8.235438968384473e-01 4.16995e-11 1.32834e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.174384595511542e-01 5.174384593879791e-01 1.63175e-10 1.67164e-08 * 2 4.252122549524820e-01 4.252122552165506e-01 2.64069e-10 1.00822e-09 3 3.658900739375691e-02 3.658900747708174e-02 8.33248e-11 5.92243e-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 dicontinuities. Maximum error obtained for particle = 5, direction = 3: |F_model - F_numer| error = --------------------------------- = 3.53927e-09 max{(|F_model|+|F_numer|)/2, 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 = Pb | a0 = 4.90912237167 | (Configuration in file "config-Pb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pb 1 3.565197336473957e-01 3.565197336385427e-01 8.85297e-12 8.61551e-11 2 3.553656944128212e-01 3.553656944127973e-01 2.39253e-14 4.30032e-11 3 3.193535740371682e-01 3.193535740596083e-01 2.24401e-11 7.07636e-11 ----------------------------------------------------------------------------------------------------- 2 Pb 1 3.066522099740659e-01 3.066522100601393e-01 8.60734e-11 2.40202e-10 2 1.173455927492409e-01 1.173455927115706e-01 3.76703e-11 4.25149e-10 3 4.419267680837329e-01 4.419267680694811e-01 1.42518e-11 5.54518e-11 ----------------------------------------------------------------------------------------------------- 3 Pb 1 2.401918503547143e-01 2.401918503610305e-01 6.31617e-12 6.52335e-11 2 5.260710620352808e-01 5.260710620394339e-01 4.15312e-12 4.96892e-10 3 1.446359667430388e-01 1.446359668881626e-01 1.45124e-10 5.55030e-10 ----------------------------------------------------------------------------------------------------- 4 Pb 1 4.028110581311520e-01 4.028110580998426e-01 3.13093e-11 7.85346e-11 2 2.085317219876045e-01 2.085317219906650e-01 3.06050e-12 2.02531e-10 3 8.828596688733523e-02 8.828596692107966e-02 3.37444e-11 6.60208e-11 ----------------------------------------------------------------------------------------------------- 5 Pb 1 -1.764098317184508e-01 -1.764098316541761e-01 6.42747e-11 6.17734e-10 2 3.458845109112085e-01 3.458845109365882e-01 2.53797e-11 5.49248e-10 3 3.297759896203819e-01 3.297759896166501e-01 3.73185e-12 2.77729e-09 * ----------------------------------------------------------------------------------------------------- 6 Pb 1 -3.092927198419039e-01 -3.092927198201446e-01 2.17593e-11 5.03221e-11 2 3.812800485583150e-01 3.812800485550058e-01 3.30919e-12 9.13348e-11 3 1.423618108193911e-01 1.423618108338010e-01 1.44099e-11 2.18031e-10 ----------------------------------------------------------------------------------------------------- 7 Pb 1 -1.582214769367928e-01 -1.582214769326704e-01 4.12245e-12 9.31604e-10 2 -7.218288778486731e-02 -7.218288779019232e-02 5.32500e-12 3.49208e-11 3 4.131998990959529e-01 4.131998990346358e-01 6.13171e-11 3.91895e-10 ----------------------------------------------------------------------------------------------------- 8 Pb 1 -5.793791316948054e-01 -5.793791316875571e-01 7.24831e-12 2.28320e-10 2 3.735125473585861e-01 3.735125473555161e-01 3.06999e-12 1.37593e-10 3 2.330140756897456e-01 2.330140757654426e-01 7.56969e-11 4.74970e-09 * ----------------------------------------------------------------------------------------------------- 9 Pb 1 3.558850757972313e-01 3.558850757980414e-01 8.10074e-13 9.58917e-11 2 -8.616478077491783e-02 -8.616478076210195e-02 1.28159e-11 2.96102e-10 3 4.060452031882585e-01 4.060452032598881e-01 7.16296e-11 1.91096e-10 ----------------------------------------------------------------------------------------------------- 10 Pb 1 1.018756038642794e-01 1.018756038948579e-01 3.05785e-11 2.46717e-10 2 -4.053457586453126e-01 -4.053457586213271e-01 2.39855e-11 8.25909e-11 3 2.541668556489474e-01 2.541668556543962e-01 5.44886e-12 2.30664e-10 ----------------------------------------------------------------------------------------------------- 11 Pb 1 -9.680920415568654e-02 -9.680920413485479e-02 2.08318e-11 3.65661e-09 * 2 5.900150656896434e-02 5.900150659807445e-02 2.91101e-11 6.18110e-10 3 3.834744483182476e-02 3.834744484839583e-02 1.65711e-11 5.26818e-10 ----------------------------------------------------------------------------------------------------- 12 Pb 1 4.637812096088239e-01 4.637812095650594e-01 4.37645e-11 3.83778e-10 2 -3.915167782224862e-01 -3.915167781323078e-01 9.01783e-11 1.67071e-10 3 1.889339502507680e-01 1.889339502742999e-01 2.35319e-11 6.65458e-10 ----------------------------------------------------------------------------------------------------- 13 Pb 1 -5.218159452888460e-01 -5.218159452516667e-01 3.71793e-11 5.39567e-11 2 -4.940834034560956e-01 -4.940834034346674e-01 2.14282e-11 1.16578e-10 3 3.438981447482764e-01 3.438981447384853e-01 9.79106e-12 1.59433e-10 ----------------------------------------------------------------------------------------------------- 14 Pb 1 6.075480024600056e-02 6.075480024236763e-02 3.63293e-12 5.52596e-11 2 -2.859657256241163e-02 -2.859657259652695e-02 3.41153e-11 2.72027e-10 3 1.550291859430682e-01 1.550291859425746e-01 4.93605e-13 2.99380e-10 ----------------------------------------------------------------------------------------------------- 15 Pb 1 -2.957849751338488e-01 -2.957849751838676e-01 5.00188e-11 9.59732e-10 2 -2.587352207623860e-01 -2.587352208585947e-01 9.62088e-11 1.58190e-10 3 5.835992360118103e-02 5.835992357123964e-02 2.99414e-11 8.50870e-11 ----------------------------------------------------------------------------------------------------- 16 Pb 1 -1.810106118307587e-01 -1.810106117874507e-01 4.33080e-11 4.60593e-10 2 -4.568826915108708e-01 -4.568826916445103e-01 1.33639e-10 1.22494e-09 3 3.772547805340146e-01 3.772547805553872e-01 2.13726e-11 3.28817e-11 ----------------------------------------------------------------------------------------------------- 17 Pb 1 3.492731513312479e-01 3.492731513256283e-01 5.61962e-12 2.61576e-10 2 -4.633643830807929e-03 -4.633643820740197e-03 1.00677e-11 6.63635e-11 3 -5.002514919950475e-01 -5.002514919802712e-01 1.47763e-11 3.93151e-11 ----------------------------------------------------------------------------------------------------- 18 Pb 1 2.528366460617990e-01 2.528366460601922e-01 1.60677e-12 3.70113e-10 2 -2.545792403637217e-01 -2.545792403591269e-01 4.59477e-12 8.60261e-10 3 -3.814219714486891e-01 -3.814219714643052e-01 1.56161e-11 2.01765e-10 ----------------------------------------------------------------------------------------------------- 19 Pb 1 2.801113040880902e-01 2.801113040659884e-01 2.21018e-11 2.64893e-10 2 1.944544086756530e-01 1.944544086624937e-01 1.31593e-11 4.07324e-10 3 -3.970085389333685e-01 -3.970085389697210e-01 3.63525e-11 6.49417e-10 ----------------------------------------------------------------------------------------------------- 20 Pb 1 8.694168315057786e-03 8.694168305167458e-03 9.89033e-12 1.30446e-10 2 6.774036384373713e-01 6.774036384290788e-01 8.29248e-12 2.33038e-10 3 2.670416736835524e-01 2.670416736810002e-01 2.55224e-12 1.13625e-10 ----------------------------------------------------------------------------------------------------- 21 Pb 1 -3.309089445057982e-01 -3.309089444890636e-01 1.67346e-11 2.37941e-09 * 2 3.077002821317761e-01 3.077002821307806e-01 9.95537e-13 6.72659e-11 3 -3.590283366395500e-01 -3.590283366630888e-01 2.35388e-11 3.39978e-10 ----------------------------------------------------------------------------------------------------- 22 Pb 1 -2.095946308672511e-01 -2.095946310171359e-01 1.49885e-10 3.02989e-10 2 -1.719024916371353e-01 -1.719024914416846e-01 1.95451e-10 6.36515e-10 3 -7.027502575597333e-02 -7.027502576014151e-02 4.16818e-12 1.24812e-10 ----------------------------------------------------------------------------------------------------- 23 Pb 1 -9.357765636494651e-02 -9.357765637279387e-02 7.84736e-12 5.40717e-11 2 3.372866352577820e-01 3.372866352503434e-01 7.43861e-12 2.62816e-10 3 -1.747108171128212e-01 -1.747108171197669e-01 6.94567e-12 1.15180e-10 ----------------------------------------------------------------------------------------------------- 24 Pb 1 -2.252598519249940e-01 -2.252598519153031e-01 9.69094e-12 1.31937e-10 2 2.614062732707536e-01 2.614062732956471e-01 2.48935e-11 1.96517e-10 3 -3.971054056099861e-01 -3.971054055895249e-01 2.04612e-11 1.26066e-11 ----------------------------------------------------------------------------------------------------- 25 Pb 1 1.917879509411182e-01 1.917879509833758e-01 4.22576e-11 1.99406e-10 2 -4.137999634989318e-01 -4.137999635257411e-01 2.68092e-11 1.66170e-10 3 -1.857584003003165e-01 -1.857584003123505e-01 1.20340e-11 3.76802e-09 * ----------------------------------------------------------------------------------------------------- 26 Pb 1 3.041793202806095e-01 3.041793202741184e-01 6.49114e-12 1.32595e-10 2 -2.984061112252385e-01 -2.984061112211679e-01 4.07063e-12 1.82362e-10 3 -2.467755196937185e-01 -2.467755196513118e-01 4.24067e-11 1.01587e-09 ----------------------------------------------------------------------------------------------------- 27 Pb 1 1.024602307470472e-01 1.024602307312567e-01 1.57905e-11 1.12019e-09 2 -2.266304000989898e-02 -2.266303998214296e-02 2.77560e-11 7.29565e-10 3 -3.039195512385465e-01 -3.039195512356623e-01 2.88419e-12 1.04999e-10 ----------------------------------------------------------------------------------------------------- 28 Pb 1 4.198400337132781e-01 4.198400337180543e-01 4.77623e-12 6.91840e-11 2 -3.113977582910654e-01 -3.113977582881470e-01 2.91839e-12 2.22198e-11 3 -3.134265188297020e-01 -3.134265188590142e-01 2.93123e-11 9.14495e-11 ----------------------------------------------------------------------------------------------------- 29 Pb 1 -7.516023219097095e-02 -7.516023193301179e-02 2.57959e-10 9.19610e-11 2 2.260640954207162e-01 2.260640955238019e-01 1.03086e-10 3.78732e-10 3 -1.207944209216730e-01 -1.207944208879281e-01 3.37449e-11 1.99931e-11 ----------------------------------------------------------------------------------------------------- 30 Pb 1 -4.212535257089596e-01 -4.212535257094296e-01 4.70013e-13 4.69677e-10 2 -1.148535742227988e-01 -1.148535742950581e-01 7.22593e-11 1.19643e-09 3 6.351492950544230e-02 6.351492946427321e-02 4.11691e-11 2.67573e-11 ----------------------------------------------------------------------------------------------------- 31 Pb 1 -3.341276480892418e-01 -3.341276480928523e-01 3.61050e-12 3.61201e-11 2 -1.951808162774235e-01 -1.951808162540805e-01 2.33430e-11 8.37719e-11 3 -4.249845464409701e-01 -4.249845464524339e-01 1.14638e-11 6.79392e-10 ----------------------------------------------------------------------------------------------------- 32 Pb 1 -1.890479608486562e-01 -1.890479609541491e-01 1.05493e-10 2.26087e-10 2 -3.903832846997041e-01 -3.903832846735789e-01 2.61252e-11 3.76193e-10 3 -3.896855979917181e-01 -3.896855980676308e-01 7.59127e-11 1.78817e-09 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 29, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.43212e-09 max{(|F_model|+|F_numer|)/2, 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 = Al Pb | a0 = 4.25874371249 | (Configuration in file "config-AlPb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 2.990351788088743e-01 4.909051853900560e-01 1.91870e-01 8.25191e-10 2 9.453841105847287e-02 3.670685063341159e-01 2.72530e-01 1.64506e-10 3 4.047614917147945e-01 5.921333448784959e-01 1.87372e-01 3.36900e-09 ----------------------------------------------------------------------------------------------------- 2 Pb 1 7.953353232886455e-01 7.623092300177363e-01 3.30261e-02 5.83516e-10 2 -1.763335123420595e+00 -1.844342077624104e+00 8.10070e-02 2.40711e-09 3 -1.172209415699987e+00 -1.280469454105736e+00 1.08260e-01 2.47268e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 -5.730734829810549e-01 -3.209953545140458e-01 2.52078e-01 1.09117e-10 2 -5.003507737666230e-01 -4.111659023156555e-02 4.59234e-01 4.25482e-10 3 -1.491028344956926e+00 -1.347303037805335e+00 1.43725e-01 1.47511e-10 ----------------------------------------------------------------------------------------------------- 4 Pb 1 -1.505636884938978e+00 -1.541869703606159e+00 3.62328e-02 6.66781e-10 2 -1.883326689713162e+00 -1.964461079146779e+00 8.11344e-02 4.07040e-09 3 -1.229673109210564e+00 -1.272350583586025e+00 4.26775e-02 3.44476e-09 ----------------------------------------------------------------------------------------------------- 5 Pb 1 -8.018787718265058e-01 -8.139529935934547e-01 1.20742e-02 3.83023e-09 2 -9.116906572143211e-01 -1.064940256027118e+00 1.53250e-01 1.46670e-07 * 3 -1.405024678183055e+00 -1.662328964282862e+00 2.57304e-01 9.62258e-08 * ----------------------------------------------------------------------------------------------------- 6 Al 1 6.522045419089494e-01 -2.328080632527608e-01 8.85013e-01 2.80162e-09 2 -1.226651422948652e+00 -7.945508266407064e-01 4.32101e-01 2.57363e-10 3 -1.707507698364406e+00 -8.687329650216692e-01 8.38775e-01 4.63899e-09 ----------------------------------------------------------------------------------------------------- 7 Pb 1 9.403392520824388e-01 1.058046586040176e+00 1.17707e-01 2.43833e-07 * 2 -3.198138126273598e-01 -3.599046961543381e-01 4.00909e-02 6.03026e-10 3 7.016022775110566e-01 6.843601682026820e-01 1.72421e-02 7.17300e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 6.755206732984348e-01 6.706664223839647e-01 4.85425e-03 1.15446e-07 * 2 1.415500040914146e+00 1.506962644733093e+00 9.14626e-02 3.38097e-09 3 -2.145457917924092e+00 -2.279189598547505e+00 1.33732e-01 2.34487e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -9.085439195263026e-01 -1.129367203796329e+00 2.20823e-01 3.94192e-10 2 8.261345308873518e-01 8.097924909506388e-01 1.63420e-02 8.63818e-10 3 -1.518940655764612e-01 -3.730867442768455e-01 2.21193e-01 5.81610e-10 ----------------------------------------------------------------------------------------------------- 10 Pb 1 -4.926243392545253e-01 -5.250192394232830e-01 3.23949e-02 1.85366e-09 2 5.581411729585470e-01 6.539336748919630e-01 9.57925e-02 3.15779e-09 3 -1.585822185192213e+00 -1.671011024816790e+00 8.51888e-02 7.00279e-09 ----------------------------------------------------------------------------------------------------- 11 Pb 1 -6.218191977863182e+00 -4.098364026883503e+00 2.11983e+00 6.52824e-09 2 1.613496406168991e+00 9.328099903461337e-01 6.80686e-01 1.35350e-06 * 3 -4.816162124179673e+00 -3.508639809180002e+00 1.30752e+00 1.82648e-10 ----------------------------------------------------------------------------------------------------- 12 Pb 1 -1.079318466795725e+00 -1.141214774596347e+00 6.18963e-02 1.81351e-09 2 4.552686923341316e-01 5.340133874263108e-01 7.87447e-02 8.01825e-10 3 -4.524436555422836e-01 -4.882757821004485e-01 3.58321e-02 3.12301e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 5.771368467973504e-01 5.046477267508981e-01 7.24891e-02 2.38552e-08 * 2 -3.828287921195639e-02 -4.588649517345644e-02 7.60362e-03 1.56109e-09 3 -1.454662409166367e+00 -1.741197606495566e+00 2.86535e-01 3.92656e-09 ----------------------------------------------------------------------------------------------------- 14 Pb 1 1.009201121940907e+00 1.010438864672843e+00 1.23774e-03 1.56828e-10 2 5.163888770685492e-01 5.129587504536625e-01 3.43013e-03 9.15114e-10 3 -1.116996107078759e+00 -1.123212854422153e+00 6.21675e-03 2.55068e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 6.614358527483820e-01 1.172516978551227e+00 5.11081e-01 2.04849e-09 2 1.514811793850808e+00 1.434105059875869e+00 8.07067e-02 3.24643e-09 3 4.415636684566253e-01 2.769837546635763e-01 1.64580e-01 1.00120e-09 ----------------------------------------------------------------------------------------------------- 16 Pb 1 1.135615969818623e+00 1.207979886239189e+00 7.23639e-02 2.49847e-09 2 2.413076509504692e+00 2.566582463938033e+00 1.53506e-01 2.82018e-10 3 -1.077222433777304e+00 -1.161437961868756e+00 8.42155e-02 6.42413e-10 ----------------------------------------------------------------------------------------------------- 17 Pb 1 -2.774851986284205e+00 -3.170763549164419e+00 3.95912e-01 2.31773e-09 2 -1.341541572244558e+00 -1.564056718492059e+00 2.22515e-01 1.94596e-09 3 -1.499151947942644e+00 -1.461619306785603e+00 3.75326e-02 1.55583e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -8.787618553833432e-01 -8.814400740811800e-01 2.67822e-03 2.70085e-09 2 1.732664988883106e+00 1.723075553332976e+00 9.58944e-03 4.20159e-09 3 2.005974915298253e-01 3.083640389069781e-01 1.07767e-01 4.60237e-08 * ----------------------------------------------------------------------------------------------------- 19 Pb 1 1.990391451575655e+00 1.959004042482775e+00 3.13874e-02 5.50553e-10 2 -1.705612926510812e+00 -1.947385123969895e+00 2.41772e-01 4.63753e-10 3 2.253074160622311e+00 2.432699541567294e+00 1.79625e-01 2.29585e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -1.127447782098853e+00 -3.779415377870661e-01 7.49506e-01 4.58565e-09 2 1.301604262927425e+00 1.728375819605600e+00 4.26772e-01 1.55305e-10 3 6.133962852348245e-01 -8.919758431570689e-03 6.22316e-01 1.96430e-08 * ----------------------------------------------------------------------------------------------------- 21 Pb 1 1.063653965743877e+00 9.607801353412342e-01 1.02874e-01 5.81280e-10 2 -4.280919538318690e+00 -4.000903898028787e+00 2.80016e-01 3.11077e-08 * 3 1.952109220996976e+00 1.873987449534324e+00 7.81218e-02 1.32556e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.333817100711266e+00 9.879012674745291e-01 3.45916e-01 2.86140e-07 * 2 -1.143308965172261e+00 -9.777599499331637e-01 1.65549e-01 1.35250e-09 3 9.880800526528163e-01 8.790028288143548e-01 1.09077e-01 1.38885e-09 ----------------------------------------------------------------------------------------------------- 23 Pb 1 8.411505905415928e-01 9.422288142280212e-01 1.01078e-01 1.77640e-09 2 -6.641199176853165e-01 -7.255724128519071e-01 6.14525e-02 1.02264e-07 * 3 4.377534384432198e-01 5.005617705151377e-01 6.28083e-02 3.09198e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.975390355138637e-01 -1.082247996503633e-02 2.08362e-01 1.79986e-09 2 -5.300127348852440e-01 -2.381808860681626e-01 2.91832e-01 4.05042e-10 3 1.487478596706761e+00 1.029900175992451e+00 4.57578e-01 1.72727e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -6.548738846052670e-01 -8.559826457594957e-01 2.01109e-01 7.15277e-10 2 6.948655001243084e-01 7.514319565527570e-01 5.65665e-02 8.10756e-10 3 2.104619605706749e+00 2.308192766073332e+00 2.03573e-01 2.58145e-09 ----------------------------------------------------------------------------------------------------- 26 Pb 1 -7.750751888391557e-01 -8.314082837459473e-01 5.63331e-02 4.18339e-09 2 1.947826620610988e+00 2.086596357312509e+00 1.38770e-01 5.47317e-10 3 -3.500684313370853e-01 -3.421885331658470e-01 7.87990e-03 7.68972e-08 * ----------------------------------------------------------------------------------------------------- 27 Al 1 -1.424598003389697e+00 -1.158551565374167e+00 2.66046e-01 1.35811e-09 2 -9.787237876905250e-01 -9.891640244104509e-01 1.04402e-02 1.73584e-09 3 1.172800174317273e+00 9.678273663024561e-01 2.04973e-01 5.23492e-10 ----------------------------------------------------------------------------------------------------- 28 Pb 1 -1.804461536060811e+00 -1.818032169981564e+00 1.35706e-02 1.33119e-10 2 4.080059124294658e-01 4.296889632013228e-01 2.16831e-02 1.05498e-09 3 1.442078838230852e+00 1.446273202652700e+00 4.19436e-03 1.18910e-10 ----------------------------------------------------------------------------------------------------- 29 Pb 1 6.578162152815717e+00 5.669310514362233e+00 9.08852e-01 2.76842e-09 2 3.884995734879637e-01 -1.432911165230544e-01 5.31791e-01 1.29089e-09 3 4.924141437144676e+00 5.867825064776667e+00 9.43684e-01 4.73003e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 8.853354849697398e-01 4.168840458783779e-01 4.68451e-01 2.08248e-10 2 2.503367979541420e-01 4.565497882943360e-02 2.04682e-01 2.02382e-09 3 6.626250124237033e-01 3.806019383121736e-01 2.82023e-01 2.28251e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 4.459319905943901e-01 4.383301264698084e-01 7.60186e-03 1.07112e-09 2 -2.276546846336332e-01 -2.777146491148337e-01 5.00600e-02 2.34997e-09 3 2.530261717477186e-01 2.444284741792346e-01 8.59770e-03 6.08280e-08 * ----------------------------------------------------------------------------------------------------- 32 Al 1 9.375315466888979e-01 6.565838735365896e-01 2.80948e-01 7.32653e-08 * 2 1.384185394880621e+00 8.961802108969749e-01 4.88005e-01 2.68951e-09 3 1.615616600691638e+00 7.968221203697917e-01 8.18794e-01 9.34091e-08 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 6, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 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. 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.