!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimSeolJi_2017_PtAl__MO_793141037706_000 Supported species : Al Pt 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 = 4.044651031494141 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.436525777781686e-01 3.436525777789867e-01 8.18068e-13 1.29645e-10 2 -2.618081017011045e-02 -2.618081015340511e-02 1.67053e-11 5.11539e-10 3 3.437085397879976e-02 3.437085397977917e-02 9.79404e-13 9.33449e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099492507753e-01 -8.101099492662893e-01 1.55140e-11 4.23596e-11 2 8.600115966861267e-01 8.600115966830488e-01 3.07787e-12 1.08701e-09 3 3.127577224606043e-01 3.127577224581805e-01 2.42378e-12 1.21687e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242116206413917e-02 -8.242116208277353e-02 1.86344e-11 4.87705e-11 2 -4.844084502501719e-02 -4.844084502496740e-02 4.97866e-14 2.67754e-10 3 -2.547484676052219e-01 -2.547484676009410e-01 4.28091e-12 2.62076e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983907002141912e-01 4.983907002116575e-01 2.53364e-12 1.03228e-10 2 2.408672128817227e-01 2.408672128883002e-01 6.57754e-12 5.91383e-09 * 3 3.779437285394285e-01 3.779437285864147e-01 4.69862e-11 1.19981e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111756256044e-01 7.931111756167936e-01 8.81084e-12 1.58198e-10 2 -3.817071939783069e-01 -3.817071939834459e-01 5.13906e-12 1.11304e-10 3 2.806998974543358e-01 2.806998974736109e-01 1.92751e-11 1.85397e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254865405252e-01 -3.438254865339136e-01 6.61154e-12 6.17088e-11 2 2.501152999981243e-01 2.501153000068959e-01 8.77159e-12 4.75690e-11 3 3.380287206420653e-01 3.380287206445904e-01 2.52515e-12 1.32266e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574681449334811e-01 2.574681449210904e-01 1.23907e-11 5.62612e-11 2 -1.219046715552038e+00 -1.219046715552729e+00 6.91003e-13 4.25457e-11 3 -1.651118845193655e+00 -1.651118845190872e+00 2.78355e-12 2.68807e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221783412804075e-01 -7.221783412846979e-01 4.29046e-12 2.52729e-10 2 -4.748263224135196e-01 -4.748263224002394e-01 1.32803e-11 3.38056e-10 3 -7.562197625266517e-01 -7.562197625503860e-01 2.37343e-11 1.23787e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288843080301614e-02 4.288843079600183e-02 7.01431e-12 4.85725e-11 2 -1.188167759371604e+00 -1.188167759354870e+00 1.67339e-11 7.64986e-09 * 3 -1.184618123110402e+00 -1.184618123108427e+00 1.97509e-12 6.54543e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398642150248488e-01 -5.398642150233882e-01 1.46061e-12 1.07804e-10 2 4.980765941934547e-01 4.980765942147643e-01 2.13096e-11 1.10833e-10 3 -7.222687285192682e-01 -7.222687285161932e-01 3.07498e-12 1.38274e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572753141176417e-01 -3.572753141406756e-01 2.30339e-11 4.54618e-09 * 2 -8.581020428157491e-01 -8.581020428254955e-01 9.74643e-12 7.05590e-11 3 7.845981436853157e-01 7.845981437066590e-01 2.13434e-11 1.44587e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596029173342349e-02 2.596029174112932e-02 7.70583e-12 4.67028e-10 2 1.245097615522764e+00 1.245097615516434e+00 6.33027e-12 1.10156e-10 3 7.763445631480672e-01 7.763445631343577e-01 1.37095e-11 1.20287e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365341809758511e-01 -5.365341809408390e-01 3.50121e-11 7.02588e-11 2 -1.200162067396884e+00 -1.200162067398474e+00 1.58984e-12 1.27391e-10 3 -1.957549988117834e+00 -1.957549988124232e+00 6.39822e-12 1.86319e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988777900417583e-02 8.988777901387958e-02 9.70375e-12 5.07242e-11 2 4.855437212839862e-01 4.855437212635156e-01 2.04706e-11 2.36688e-11 3 -1.387145019222565e-01 -1.387145019273342e-01 5.07769e-12 1.30062e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761450999452695e+00 1.761450999408678e+00 4.40168e-11 4.78407e-10 2 -6.436069466496814e-01 -6.436069466455868e-01 4.09461e-12 2.91077e-10 3 7.520277243339391e-01 7.520277243224042e-01 1.15349e-11 6.19862e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978495245216215e-01 5.978495245525153e-01 3.08937e-11 1.73008e-09 * 2 1.336599614438930e+00 1.336599614441796e+00 2.86637e-12 5.43345e-11 3 8.753612645036402e-01 8.753612644765496e-01 2.70906e-11 1.45333e-09 * ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232924801579920e-01 4.232924801452663e-01 1.27258e-11 8.62496e-11 2 3.604714563990837e-01 3.604714563963041e-01 2.77967e-12 1.44307e-11 3 -9.557914939476014e-02 -9.557914939449652e-02 2.63622e-13 4.65824e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049840264973078e-01 -5.049840264957112e-01 1.59661e-12 5.18006e-10 2 4.028592378991817e-01 4.028592379329934e-01 3.38117e-11 5.13725e-11 3 1.019487409242608e+00 1.019487409189535e+00 5.30733e-11 1.77272e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575143803070710e-01 2.575143803036514e-01 3.41960e-12 1.07637e-09 2 3.794699640080649e-01 3.794699639905800e-01 1.74850e-11 3.53566e-10 3 -4.713116995951241e-01 -4.713116995942803e-01 8.43769e-13 1.69030e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062914125207773e-01 4.062914125081032e-01 1.26741e-11 2.31991e-11 2 3.113003415014678e-01 3.113003415018740e-01 4.06120e-13 4.88735e-11 3 -4.575011150168883e-01 -4.575011150183032e-01 1.41487e-12 7.89316e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.520289133142010e-01 -9.520289132837608e-01 3.04402e-11 2.38710e-09 * 2 4.430034630478637e-02 4.430034632280944e-02 1.80231e-11 1.10211e-10 3 8.201315897963237e-01 8.201315898710857e-01 7.47620e-11 1.49463e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278506954202e-01 2.873278507069594e-01 1.15393e-11 2.75918e-10 2 1.511178822428332e+00 1.511178822478191e+00 4.98588e-11 7.58718e-11 3 1.447152319238931e+00 1.447152319288527e+00 4.95959e-11 2.54596e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449440678199132e-01 -3.449440678387619e-01 1.88488e-11 6.65534e-11 2 3.006117620890759e-01 3.006117621077532e-01 1.86773e-11 2.46217e-10 3 -3.734060347948041e-01 -3.734060347471955e-01 4.76085e-11 2.93362e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.546371012141349e-02 7.546371012879924e-02 7.38574e-12 1.84645e-11 2 -5.937056671529708e-04 -5.937056782319572e-04 1.10790e-11 6.28413e-10 3 -6.192852559705164e-01 -6.192852559621832e-01 8.33322e-12 5.22939e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619449926969015e-01 -3.619449926899141e-01 6.98736e-12 1.49089e-09 * 2 -8.543635987925019e-01 -8.543635988219320e-01 2.94301e-11 5.07599e-10 3 2.198724628463389e-01 2.198724628327352e-01 1.36036e-11 1.45909e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995059973155013e-01 -4.995059973285119e-01 1.30106e-11 7.10867e-10 2 1.019971382645736e+00 1.019971382628881e+00 1.68552e-11 9.20115e-11 3 -7.917960975596938e-01 -7.917960975459944e-01 1.36994e-11 1.79332e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695348532973528e-01 5.695348533104146e-01 1.30619e-11 1.28014e-10 2 -2.394437021741479e+00 -2.394437021788085e+00 4.66067e-11 6.44381e-10 3 7.839689676147791e-01 7.839689675995769e-01 1.52022e-11 2.44765e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446234680363958e-01 -5.446234680494449e-01 1.30491e-11 1.43232e-10 2 6.944340814701587e-01 6.944340814704008e-01 2.42029e-13 3.48670e-11 3 -2.318279223657685e-01 -2.318279223797141e-01 1.39455e-11 5.70936e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440919477541191e-01 -2.440919478337610e-01 7.96419e-11 8.58419e-10 2 -7.057629582510309e-01 -7.057629582648142e-01 1.37833e-11 9.11374e-10 3 6.755892023811944e-01 6.755892023861737e-01 4.97935e-12 1.52939e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998221429038806e-02 -7.998221429095001e-02 5.61953e-13 1.11826e-10 2 6.365059544845194e-01 6.365059544752054e-01 9.31399e-12 1.17382e-10 3 -3.994793941741123e-01 -3.994793941437861e-01 3.03262e-11 1.36302e-09 * ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196127878177827e-02 -7.196127882492113e-02 4.31429e-11 1.02845e-10 2 -9.584853233711357e-01 -9.584853233522521e-01 1.88836e-11 8.84384e-11 3 4.908345934478448e-01 4.908345934800768e-01 3.22320e-11 6.09298e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661912445942923e-01 5.661912446427273e-01 4.84350e-11 2.03288e-10 2 3.764683069606953e-01 3.764683069884099e-01 2.77147e-11 1.33943e-10 3 1.162559225527424e-01 1.162559225465396e-01 6.20280e-12 1.19605e-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 = 2: |F_model - F_numer| error = ----------------------- = 1.86607e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pt | a0 = 3.9173717498779297 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 1.304500745019204e+00 1.304500745020180e+00 9.76108e-13 3.49473e-09 * 2 1.449201870985355e+00 1.449201871004786e+00 1.94313e-11 1.21289e-09 3 1.442006279225248e+00 1.442006279226734e+00 1.48614e-12 1.96057e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 2.081234724044719e+00 2.081234724099512e+00 5.47931e-11 1.81996e-10 2 -2.506196297335394e+00 -2.506196297365421e+00 3.00271e-11 1.99951e-10 3 5.230979540625833e-01 5.230979540354618e-01 2.71215e-11 1.29838e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -1.041004726148736e+00 -1.041004726158348e+00 9.61253e-12 7.85649e-11 2 1.608479021035599e+00 1.608479021046944e+00 1.13454e-11 3.03038e-11 3 9.330944161385357e-01 9.330944161537833e-01 1.52476e-11 1.33898e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 1.080302682410244e+00 1.080302682444187e+00 3.39433e-11 1.15910e-09 2 4.967181582511472e-01 4.967181582525466e-01 1.39933e-12 3.04565e-10 3 -1.433958429081191e+00 -1.433958429152765e+00 7.15736e-11 2.64397e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -1.338482280946627e+00 -1.338482280940929e+00 5.69789e-12 9.14208e-09 * 2 -1.975788318713092e+00 -1.975788318744532e+00 3.14404e-11 1.83306e-08 * 3 -3.425295389480130e+00 -3.425295389486259e+00 6.12932e-12 4.08155e-09 * ----------------------------------------------------------------------------------------------------- 6 Pt 1 1.235585940746520e+00 1.235585940785743e+00 3.92228e-11 4.30474e-10 2 9.412558194661379e-01 9.412558194757232e-01 9.58533e-12 1.34488e-09 3 -2.541874196135324e+00 -2.541874196143778e+00 8.45368e-12 5.72475e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 4.502552089938209e+00 4.502552089967723e+00 2.95142e-11 2.33039e-10 2 -4.351480766149776e+00 -4.351480766156557e+00 6.78124e-12 3.54860e-10 3 2.557090721146328e+00 2.557090721130309e+00 1.60183e-11 2.04012e-08 * ----------------------------------------------------------------------------------------------------- 8 Pt 1 -7.878643457339683e+00 -7.878643457219796e+00 1.19887e-10 8.82678e-10 2 2.070251356884235e+00 2.070251356873393e+00 1.08420e-11 5.76087e-10 3 2.826588959474059e+00 2.826588959231824e+00 2.42236e-10 6.58365e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -7.627293139829950e-01 -7.627293139829282e-01 6.68354e-14 3.05707e-10 2 1.922486254049672e+00 1.922486254020226e+00 2.94464e-11 5.00681e-10 3 1.925267896218122e+00 1.925267896229325e+00 1.12026e-11 3.86069e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -7.985582948193246e-02 -7.985582947351073e-02 8.42172e-12 9.08030e-10 2 -1.361069224090572e+00 -1.361069224109178e+00 1.86056e-11 1.51780e-10 3 9.456901266654200e-01 9.456901265684351e-01 9.69849e-11 1.50828e-09 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -2.123320852820307e+00 -2.123320852895036e+00 7.47287e-11 1.10955e-09 2 3.515768626710817e+00 3.515768626744893e+00 3.40763e-11 2.13842e-10 3 -2.012526498172913e+00 -2.012526498107436e+00 6.54770e-11 1.00189e-09 ----------------------------------------------------------------------------------------------------- 12 Pt 1 1.925606799395839e+00 1.925606799410498e+00 1.46587e-11 1.20723e-09 2 -1.512166955232589e+00 -1.512166955214561e+00 1.80274e-11 3.32921e-09 * 3 2.507938196634655e-01 2.507938196694559e-01 5.99043e-12 5.13779e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -3.956470000680857e+00 -3.956470000732013e+00 5.11569e-11 5.97229e-10 2 -1.521663278968378e+00 -1.521663278963448e+00 4.93050e-12 1.35260e-10 3 -2.617741257013510e+00 -2.617741257048054e+00 3.45439e-11 1.25038e-09 ----------------------------------------------------------------------------------------------------- 14 Pt 1 2.270524175152403e+00 2.270524175083965e+00 6.84381e-11 7.89133e-10 2 1.128908630533606e+00 1.128908630546613e+00 1.30067e-11 4.99079e-10 3 4.226044797377490e-02 4.226044798831961e-02 1.45447e-11 1.43257e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 2.559719202928104e+00 2.559719202944665e+00 1.65614e-11 5.81020e-11 2 3.356676582481933e+00 3.356676582507938e+00 2.60045e-11 2.04198e-10 3 7.863247609132839e-05 7.863248110887991e-05 5.01755e-12 2.75839e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -1.090791338486019e+00 -1.090791338456040e+00 2.99791e-11 5.92465e-10 2 3.104682972707605e-01 3.104682973292657e-01 5.85053e-11 2.21635e-09 3 1.815422240797174e+00 1.815422240972524e+00 1.75350e-10 6.27104e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 1.498567566548072e+00 1.498567566532397e+00 1.56750e-11 3.47915e-10 2 -2.917016630214709e+00 -2.917016629974343e+00 2.40366e-10 6.34206e-10 3 -3.135639147085209e+00 -3.135639147038234e+00 4.69749e-11 2.05819e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -5.692709327766186e-01 -5.692709327905809e-01 1.39624e-11 1.60819e-09 2 -6.147032099049556e+00 -6.147032099049470e+00 8.61533e-14 1.54598e-10 3 -1.165083362942175e+00 -1.165083363028415e+00 8.62397e-11 6.17704e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 2.305472197424591e+00 2.305472197419016e+00 5.57510e-12 4.37687e-10 2 -1.664114215600225e+00 -1.664114215581835e+00 1.83897e-11 8.66816e-11 3 -1.297383216871649e+00 -1.297383216883181e+00 1.15317e-11 4.50449e-11 ----------------------------------------------------------------------------------------------------- 20 Pt 1 -2.828122457161815e+00 -2.828122457161922e+00 1.06581e-13 3.84340e-10 2 5.999979162875628e+00 5.999979162834929e+00 4.06990e-11 9.54427e-10 3 3.490409531152190e+00 3.490409531241134e+00 8.89440e-11 3.58944e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -1.753660907930907e+00 -1.753660907873338e+00 5.75686e-11 3.94782e-10 2 -1.320588595488898e+00 -1.320588595439724e+00 4.91747e-11 6.20401e-10 3 -1.289005906019602e+00 -1.289005906006406e+00 1.31968e-11 2.96997e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 1.811330997297669e+00 1.811330997238350e+00 5.93190e-11 3.03936e-10 2 -1.800203593711474e+00 -1.800203593618055e+00 9.34191e-11 8.26680e-10 3 1.838962621982208e+00 1.838962621959937e+00 2.22709e-11 1.24084e-09 ----------------------------------------------------------------------------------------------------- 23 Pt 1 1.134210825665417e+00 1.134210825668587e+00 3.17013e-12 1.65985e-11 2 -3.605826280442170e-02 -3.605826282500331e-02 2.05816e-11 5.94178e-11 3 -4.529348064903311e-01 -4.529348065175152e-01 2.71841e-11 4.61401e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -2.524907862153288e+00 -2.524907862142257e+00 1.10303e-11 3.60516e-11 2 -2.839493951508543e-02 -2.839493951417721e-02 9.08218e-13 2.97912e-10 3 2.666894688152944e+00 2.666894688167178e+00 1.42339e-11 7.64664e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -2.082041513808076e+00 -2.082041513752694e+00 5.53815e-11 5.06419e-10 2 -1.030122649147978e+00 -1.030122649178828e+00 3.08498e-11 4.91069e-10 3 -2.337467834769852e+00 -2.337467834790726e+00 2.08735e-11 1.12226e-09 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -8.319428377086141e-01 -8.319428378286268e-01 1.20013e-10 1.74923e-10 2 8.239392768725459e-02 8.239392771923262e-02 3.19780e-11 4.15586e-10 3 -1.809175831169275e-01 -1.809175834255798e-01 3.08652e-10 8.59059e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -4.470823589270039e+00 -4.470823589303071e+00 3.30322e-11 2.00819e-10 2 1.601253710159346e+00 1.601253710293936e+00 1.34590e-10 6.61761e-10 3 7.194072534546959e+00 7.194072534534963e+00 1.19957e-11 5.67584e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 2.611980771742539e+00 2.611980771707147e+00 3.53926e-11 1.17251e-09 2 -9.902659197109399e-01 -9.902659195919198e-01 1.19020e-10 5.45976e-10 3 -1.314280657673205e+00 -1.314280657701338e+00 2.81328e-11 9.08291e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 7.153133200838180e+00 7.153133200832074e+00 6.10623e-12 8.04627e-10 2 3.879273690311262e+00 3.879273690302679e+00 8.58291e-12 1.91318e-10 3 -4.806507033415547e+00 -4.806507033399726e+00 1.58202e-11 1.27972e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -8.621496227662903e-01 -8.621496226983318e-01 6.79584e-11 4.01566e-10 2 1.398613220423379e-01 1.398613220385871e-01 3.75078e-12 1.86790e-10 3 1.061858572608218e+00 1.061858572575359e+00 3.28588e-11 2.06229e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 6.562617760784230e-01 6.562617760072755e-01 7.11474e-11 1.02010e-10 2 1.682421945418001e+00 1.682421945402562e+00 1.54392e-11 4.91189e-11 3 -7.147169056190257e-01 -7.147169056461742e-01 2.71485e-11 1.17897e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 6.323382823266872e-02 6.323382818964327e-02 4.30255e-11 1.09087e-09 2 -1.023236630430005e+00 -1.023236630425856e+00 4.14890e-12 5.42442e-11 3 -7.882572183967310e-01 -7.882572184403132e-01 4.35821e-11 5.15518e-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 = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 6.38102e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al Pt | a0 = 3.8722011695317633 | (Configuration in file "config-AlPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 1.322397407907809e+00 1.322397407898116e+00 9.69336e-12 1.21531e-10 2 1.362042393453230e+00 1.362042393426454e+00 2.67766e-11 6.16962e-11 3 1.114083566046604e+00 1.114083566046685e+00 8.06022e-14 6.10589e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.549848184274540e+00 -1.549848184282146e+00 7.60592e-12 1.63036e-10 2 -1.912497612656349e+00 -1.912497612581591e+00 7.47580e-11 2.27806e-10 3 -9.498169494269268e-01 -9.498169494453114e-01 1.83845e-11 1.41887e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.159597547059619e+00 1.159597547053650e+00 5.96834e-12 8.25697e-11 2 -1.509085598354450e+00 -1.509085598369639e+00 1.51887e-11 1.17420e-10 3 -1.168986087691716e+00 -1.168986087721001e+00 2.92848e-11 3.31664e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -2.223549394740593e+00 -2.223549394712400e+00 2.81934e-11 1.75597e-10 2 -7.387639483791374e-01 -7.387639483761038e-01 3.03357e-12 3.60850e-10 3 -4.360750812735521e-01 -4.360750812568371e-01 1.67150e-11 2.50998e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -4.721815591152335e-01 -4.721815590934896e-01 2.17439e-11 3.44559e-10 2 4.642241004123007e-01 4.642241003724866e-01 3.98141e-11 3.15480e-10 3 2.600842273834835e-01 2.600842273796223e-01 3.86113e-12 8.38103e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 2.780830889581802e+00 2.780830889496681e+00 8.51212e-11 3.02766e-09 * 2 -8.939460580324086e-01 -8.939460581246519e-01 9.22433e-11 4.89983e-10 3 -1.629482175267877e+00 -1.629482175273681e+00 5.80469e-12 1.28350e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.049564084317591e+00 -1.049564084295613e+00 2.19780e-11 3.41768e-09 * 2 1.083450190894063e+00 1.083450190896554e+00 2.49156e-12 8.58291e-11 3 3.550436072641832e-01 3.550436072738340e-01 9.65084e-12 2.35274e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -4.610981863474204e+00 -4.610981863439053e+00 3.51505e-11 4.73117e-10 2 -4.083773619573669e+00 -4.083773619603060e+00 2.93916e-11 3.21919e-10 3 4.471775659833208e+00 4.471775659873369e+00 4.01617e-11 2.29308e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.379499892878591e+00 1.379499892869238e+00 9.35230e-12 4.99272e-10 2 -7.720302975271066e-01 -7.720302975103758e-01 1.67308e-11 9.87815e-10 3 4.473128024642387e-01 4.473128025013826e-01 3.71439e-11 6.12697e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -5.355226187202787e+00 -5.355226187200084e+00 2.70273e-12 7.58611e-11 2 6.364336695542628e-01 6.364336695604393e-01 6.17650e-12 1.66318e-11 3 -6.068691409282855e+00 -6.068691409293910e+00 1.10552e-11 3.29320e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -9.475296478277649e-01 -9.475296478223421e-01 5.42288e-12 2.63099e-10 2 1.560166258655044e+00 1.560166258653274e+00 1.77014e-12 8.60461e-11 3 -1.080885396800172e-01 -1.080885396632098e-01 1.68074e-11 1.61677e-09 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -3.908273124764941e-01 -3.908273124825095e-01 6.01535e-12 1.37784e-10 2 -2.910785687899416e-01 -2.910785688825778e-01 9.26362e-11 8.72762e-10 3 1.868547352585617e+00 1.868547352624154e+00 3.85370e-11 3.63605e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 1.284704280472305e+00 1.284704280455035e+00 1.72704e-11 3.95391e-09 * 2 2.448371010013190e+00 2.448371009997725e+00 1.54650e-11 7.52467e-10 3 -2.191299854892178e+00 -2.191299854762396e+00 1.29782e-10 3.06117e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -8.965755337890066e-01 -8.965755337895881e-01 5.81535e-13 1.98150e-10 2 -8.308853214082919e-01 -8.308853214124531e-01 4.16123e-12 2.19665e-11 3 1.268896095922815e+00 1.268896095930153e+00 7.33724e-12 1.94235e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 3.059877221295084e+00 3.059877221283685e+00 1.13989e-11 1.05624e-10 2 2.380223265500281e+00 2.380223265519128e+00 1.88476e-11 6.24725e-10 3 -1.707991480732109e+00 -1.707991480486688e+00 2.45421e-10 5.53895e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 7.851837845523683e+00 7.851837845425577e+00 9.81055e-11 8.67115e-10 2 3.732541445557815e-01 3.732541445532750e-01 2.50644e-12 2.90574e-10 3 6.504742294339435e+00 6.504742294123087e+00 2.16348e-10 1.26839e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -5.351938094123670e-01 -5.351938094042605e-01 8.10652e-12 1.61341e-10 2 -4.832003043770172e-01 -4.832003043275898e-01 4.94275e-11 1.11574e-10 3 -5.808189338794996e-01 -5.808189338574434e-01 2.20561e-11 1.37684e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.957025724218327e+00 1.957025724223948e+00 5.62128e-12 5.94440e-10 2 1.905561667403010e-01 1.905561666870275e-01 5.32734e-11 1.41193e-10 3 -1.202001987702621e+00 -1.202001987730174e+00 2.75524e-11 8.51752e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 1.144169566958896e+00 1.144169566953774e+00 5.12235e-12 1.88604e-10 2 -6.276718020706624e-01 -6.276718020852295e-01 1.45671e-11 1.45701e-09 3 -2.025944911441417e-01 -2.025944911254618e-01 1.86799e-11 4.06667e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 -1.688515741218885e+00 -1.688515741177590e+00 4.12952e-11 4.09892e-10 2 1.264496436359765e+00 1.264496436308470e+00 5.12950e-11 8.73842e-10 3 2.177354858443155e+00 2.177354858494277e+00 5.11227e-11 1.20240e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.930793018155547e+00 -1.930793017944794e+00 2.10753e-10 2.87030e-10 2 -1.822292355332155e+00 -1.822292355336307e+00 4.15157e-12 4.79295e-10 3 -1.647390956002167e+00 -1.647390955984339e+00 1.78286e-11 5.44845e-09 * ----------------------------------------------------------------------------------------------------- 22 Al 1 2.430259487851071e+00 2.430259487783209e+00 6.78626e-11 3.27685e-10 2 1.807079892628376e+00 1.807079892604589e+00 2.37879e-11 5.94109e-10 3 -1.871391470544817e+00 -1.871391470488354e+00 5.64631e-11 1.93139e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 5.343235219052593e-01 5.343235219084173e-01 3.15792e-12 9.17262e-11 2 -5.155023625092002e-01 -5.155023625130625e-01 3.86224e-12 5.95467e-11 3 9.858377159086266e-01 9.858377159424411e-01 3.38145e-11 7.21551e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 -7.108818442800556e-01 -7.108818441215518e-01 1.58504e-10 3.82895e-10 2 1.889144042097072e-01 1.889144042062851e-01 3.42215e-12 8.88164e-10 3 2.007617912218389e+00 2.007617912217090e+00 1.29941e-12 3.00266e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -6.411195174871634e-01 -6.411195174804707e-01 6.69276e-12 2.13725e-09 * 2 1.697241502361493e+00 1.697241502339212e+00 2.22806e-11 1.67586e-10 3 1.449009176178797e-01 1.449009174076305e-01 2.10249e-10 4.65808e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -9.393630813926228e-01 -9.393630813828090e-01 9.81382e-12 5.49760e-09 * 2 1.017965209894661e-01 1.017965210164860e-01 2.70198e-11 5.48092e-10 3 -1.299392287195620e+00 -1.299392287198117e+00 2.49756e-12 5.77693e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 1.130116111771043e+00 1.130116111781848e+00 1.08054e-11 3.56890e-10 2 -1.999519090924240e+00 -1.999519090945183e+00 2.09435e-11 3.40618e-10 3 1.450307472869569e+00 1.450307472771078e+00 9.84910e-11 3.72533e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 5.548554484427252e-01 5.548554484431815e-01 4.56302e-13 1.06203e-10 2 7.122244261865446e-02 7.122244261937646e-02 7.22006e-13 1.85127e-10 3 -1.382395331709887e+00 -1.382395331701798e+00 8.08886e-12 6.39799e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.498805737836653e+00 -1.498805737790956e+00 4.56968e-11 3.17667e-10 2 9.930122161296565e-01 9.930122161429091e-01 1.32526e-11 5.59885e-10 3 2.749229895067703e-01 2.749229895218846e-01 1.51143e-11 6.13867e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -2.872291347270388e-01 -2.872291346591492e-01 6.78896e-11 6.67047e-10 2 3.367435432528031e-01 3.367435434052640e-01 1.52461e-10 8.26540e-10 3 -1.206558076727149e-02 -1.206558062801014e-02 1.39261e-10 7.37007e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -6.411153373473841e-01 -6.411153373821147e-01 3.47306e-11 6.66559e-10 2 -2.913421057875804e-01 -2.913421057301077e-01 5.74727e-11 1.03741e-10 3 -5.828941369275373e-01 -5.828941369329710e-01 5.43365e-12 7.74874e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 -2.201939567902847e-01 -2.201939567705491e-01 1.97356e-11 4.95467e-10 2 -1.876391126061681e-01 -1.876391125771569e-01 2.90111e-11 3.76137e-10 3 -2.900507182831799e-01 -2.900507182707013e-01 1.24785e-11 5.61536e-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 = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 1.15420e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.38102e-08 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 6.38102e-08 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.