!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 3.436525777789869e-01 8.18345e-13 1.29645e-10 2 -2.618081017011045e-02 -2.618081015340513e-02 1.67053e-11 5.11539e-10 3 3.437085397879976e-02 3.437085397977920e-02 9.79432e-13 9.33449e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099492507753e-01 -8.101099492662899e-01 1.55146e-11 4.23597e-11 2 8.600115966861267e-01 8.600115966830484e-01 3.07832e-12 1.08701e-09 3 3.127577224606043e-01 3.127577224581807e-01 2.42356e-12 1.21687e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242116206413917e-02 -8.242116208277360e-02 1.86344e-11 4.87705e-11 2 -4.844084502501719e-02 -4.844084502496744e-02 4.97449e-14 2.67754e-10 3 -2.547484676052219e-01 -2.547484676009412e-01 4.28074e-12 2.62076e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983907002141912e-01 4.983907002116579e-01 2.53325e-12 1.03228e-10 2 2.408672128817227e-01 2.408672128883001e-01 6.57743e-12 5.91383e-09 * 3 3.779437285394285e-01 3.779437285864143e-01 4.69859e-11 1.19980e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111756256044e-01 7.931111756167942e-01 8.81017e-12 1.58197e-10 2 -3.817071939783069e-01 -3.817071939834458e-01 5.13889e-12 1.11304e-10 3 2.806998974543358e-01 2.806998974736112e-01 1.92754e-11 1.85397e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254865405252e-01 -3.438254865339140e-01 6.61121e-12 6.17090e-11 2 2.501152999981243e-01 2.501153000068962e-01 8.77187e-12 4.75692e-11 3 3.380287206420653e-01 3.380287206445907e-01 2.52542e-12 1.32266e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574681449334811e-01 2.574681449210907e-01 1.23905e-11 5.62615e-11 2 -1.219046715552038e+00 -1.219046715552729e+00 6.90781e-13 4.25464e-11 3 -1.651118845193655e+00 -1.651118845190873e+00 2.78200e-12 2.68807e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221783412804075e-01 -7.221783412846985e-01 4.29101e-12 2.52729e-10 2 -4.748263224135196e-01 -4.748263224002398e-01 1.32798e-11 3.38056e-10 3 -7.562197625266517e-01 -7.562197625503866e-01 2.37349e-11 1.23787e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288843080301614e-02 4.288843079600194e-02 7.01420e-12 4.85723e-11 2 -1.188167759371604e+00 -1.188167759354869e+00 1.67346e-11 7.64986e-09 * 3 -1.184618123110402e+00 -1.184618123108427e+00 1.97442e-12 6.54543e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398642150248488e-01 -5.398642150233887e-01 1.46017e-12 1.07804e-10 2 4.980765941934547e-01 4.980765942147649e-01 2.13101e-11 1.10833e-10 3 -7.222687285192682e-01 -7.222687285161938e-01 3.07432e-12 1.38274e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572753141176417e-01 -3.572753141406754e-01 2.30337e-11 4.54618e-09 * 2 -8.581020428157491e-01 -8.581020428254963e-01 9.74720e-12 7.05590e-11 3 7.845981436853157e-01 7.845981437066598e-01 2.13441e-11 1.44588e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596029173342349e-02 2.596029174112931e-02 7.70582e-12 4.67028e-10 2 1.245097615522764e+00 1.245097615516435e+00 6.32938e-12 1.10156e-10 3 7.763445631480672e-01 7.763445631343584e-01 1.37088e-11 1.20286e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365341809758511e-01 -5.365341809408394e-01 3.50118e-11 7.02590e-11 2 -1.200162067396884e+00 -1.200162067398475e+00 1.59117e-12 1.27391e-10 3 -1.957549988117834e+00 -1.957549988124233e+00 6.39955e-12 1.86318e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988777900417583e-02 8.988777901387965e-02 9.70382e-12 5.07242e-11 2 4.855437212839862e-01 4.855437212635160e-01 2.04702e-11 2.36690e-11 3 -1.387145019222565e-01 -1.387145019273343e-01 5.07783e-12 1.30062e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761450999452695e+00 1.761450999408679e+00 4.40155e-11 4.78407e-10 2 -6.436069466496814e-01 -6.436069466455874e-01 4.09406e-12 2.91077e-10 3 7.520277243339391e-01 7.520277243224047e-01 1.15343e-11 6.19859e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978495245216215e-01 5.978495245525152e-01 3.08936e-11 1.73008e-09 * 2 1.336599614438930e+00 1.336599614441798e+00 2.86771e-12 5.43345e-11 3 8.753612645036402e-01 8.753612644765491e-01 2.70911e-11 1.45333e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232924801579920e-01 4.232924801452665e-01 1.27255e-11 8.62498e-11 2 3.604714563990837e-01 3.604714563963043e-01 2.77939e-12 1.44308e-11 3 -9.557914939476014e-02 -9.557914939449659e-02 2.63553e-13 4.65824e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049840264973078e-01 -5.049840264957117e-01 1.59606e-12 5.18006e-10 2 4.028592378991817e-01 4.028592379416376e-01 4.24560e-11 4.51111e-11 3 1.019487409242608e+00 1.019487409189535e+00 5.30738e-11 1.77272e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575143803070710e-01 2.575143803036513e-01 3.41971e-12 1.07637e-09 2 3.794699640080649e-01 3.794699639905803e-01 1.74846e-11 3.53566e-10 3 -4.713116995951241e-01 -4.713116995942808e-01 8.43325e-13 1.69030e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062914125207773e-01 4.062914125081035e-01 1.26738e-11 2.31986e-11 2 3.113003415014676e-01 3.113003415018741e-01 4.06564e-13 4.88733e-11 3 -4.575011150168879e-01 -4.575011150183030e-01 1.41509e-12 7.89316e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.520289133142010e-01 -9.520289132837606e-01 3.04404e-11 2.38710e-09 * 2 4.430034630478637e-02 4.430034632280948e-02 1.80231e-11 1.10211e-10 3 8.201315897963237e-01 8.201315898710854e-01 7.47616e-11 1.49462e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278506954202e-01 2.873278507069596e-01 1.15394e-11 2.75918e-10 2 1.511178822428332e+00 1.511178822478193e+00 4.98601e-11 7.58731e-11 3 1.447152319238931e+00 1.447152319288528e+00 4.95972e-11 2.54595e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449440678199132e-01 -3.449440678387617e-01 1.88486e-11 6.65534e-11 2 3.006117620890759e-01 3.006117621077535e-01 1.86776e-11 2.46217e-10 3 -3.734060347948041e-01 -3.734060347471956e-01 4.76084e-11 2.93362e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.546371012141349e-02 7.546371012879931e-02 7.38581e-12 1.84645e-11 2 -5.937056671529708e-04 -5.937056782319577e-04 1.10790e-11 6.28413e-10 3 -6.192852559705164e-01 -6.192852559621838e-01 8.33267e-12 5.22939e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619449926969014e-01 -3.619449926899140e-01 6.98747e-12 1.49089e-09 2 -8.543635987925017e-01 -8.543635988219328e-01 2.94311e-11 5.07598e-10 3 2.198724628463386e-01 2.198724628327354e-01 1.36032e-11 1.45909e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995059973155013e-01 -4.995059973285123e-01 1.30110e-11 7.10867e-10 2 1.019971382645736e+00 1.019971382613695e+00 3.20415e-11 3.36824e-09 * 3 -7.917960975596938e-01 -7.917960975459949e-01 1.36989e-11 1.79332e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695348532973528e-01 5.695348533104153e-01 1.30626e-11 1.28014e-10 2 -2.394437021741479e+00 -2.394437021788089e+00 4.66098e-11 6.44378e-10 3 7.839689676147791e-01 7.839689675995776e-01 1.52015e-11 2.44766e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446234680363958e-01 -5.446234680494453e-01 1.30495e-11 1.43232e-10 2 6.944340814701587e-01 6.944340814704011e-01 2.42362e-13 3.48669e-11 3 -2.318279223657685e-01 -2.318279223797143e-01 1.39458e-11 5.70936e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440919477541191e-01 -2.440919478337609e-01 7.96418e-11 8.58419e-10 2 -7.057629582510309e-01 -7.057629582648148e-01 1.37840e-11 9.11374e-10 3 6.755892023811944e-01 6.755892023861744e-01 4.98002e-12 1.52939e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998221429038806e-02 -7.998221429095002e-02 5.61967e-13 1.11826e-10 2 6.365059544845194e-01 6.365059544752061e-01 9.31333e-12 1.17382e-10 3 -3.994793941741123e-01 -3.994793941437859e-01 3.03264e-11 1.36302e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196127878177827e-02 -7.196127882492120e-02 4.31429e-11 1.02845e-10 2 -9.584853233711357e-01 -9.584853233522530e-01 1.88827e-11 8.84381e-11 3 4.908345934478448e-01 4.908345934800766e-01 3.22318e-11 6.09298e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661912445942923e-01 5.661912446427280e-01 4.84357e-11 2.03288e-10 2 3.764683069606953e-01 3.764683069884106e-01 2.77153e-11 1.33943e-10 3 1.162559225527424e-01 1.162559225465397e-01 6.20269e-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 9.75664e-13 3.49472e-09 * 2 1.449201870985355e+00 1.449201871004788e+00 1.94325e-11 1.21289e-09 3 1.442006279225248e+00 1.442006279226735e+00 1.48703e-12 1.96048e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 2.081234724044719e+00 2.081234724099514e+00 5.47953e-11 1.81998e-10 2 -2.506196297335394e+00 -2.506196297365423e+00 3.00289e-11 1.99949e-10 3 5.230979540625833e-01 5.230979540354622e-01 2.71211e-11 1.29837e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -1.041004726148735e+00 -1.041004726158349e+00 9.61364e-12 7.85649e-11 2 1.608479021035599e+00 1.608479021046946e+00 1.13465e-11 3.03042e-11 3 9.330944161385357e-01 9.330944161537842e-01 1.52485e-11 1.33898e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 1.080302682410244e+00 1.080302682444188e+00 3.39444e-11 1.15910e-09 2 4.967181582511470e-01 4.967181582525470e-01 1.39999e-12 3.04565e-10 3 -1.433958429081191e+00 -1.433958429152766e+00 7.15745e-11 2.64397e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -1.338482280946627e+00 -1.338482280940929e+00 5.69855e-12 9.14208e-09 * 2 -1.975788318713092e+00 -1.975788318744531e+00 3.14395e-11 1.83306e-08 * 3 -3.425295389480130e+00 -3.425295389486257e+00 6.12754e-12 4.08155e-09 * ----------------------------------------------------------------------------------------------------- 6 Pt 1 1.235585940746520e+00 1.235585940785743e+00 3.92237e-11 4.30472e-10 2 9.412558194661379e-01 9.412558194757240e-01 9.58611e-12 1.34488e-09 3 -2.541874196135324e+00 -2.541874196143781e+00 8.45635e-12 5.72474e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 4.502552089938209e+00 4.502552089967726e+00 2.95177e-11 2.33039e-10 2 -4.351480766149778e+00 -4.351480766156562e+00 6.78391e-12 3.54862e-10 3 2.557090721146326e+00 2.557090721130308e+00 1.60174e-11 2.04012e-08 * ----------------------------------------------------------------------------------------------------- 8 Pt 1 -7.878643457339683e+00 -7.878643457219802e+00 1.19881e-10 8.82684e-10 2 2.070251356884235e+00 2.070251356873395e+00 1.08407e-11 5.76087e-10 3 2.826588959474059e+00 2.826588959231827e+00 2.42233e-10 6.58364e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -7.627293139829950e-01 -7.627293139829288e-01 6.62803e-14 3.05706e-10 2 1.922486254049672e+00 1.922486254020227e+00 2.94447e-11 5.00681e-10 3 1.925267896218122e+00 1.925267896229326e+00 1.12041e-11 3.86070e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -7.985582948193246e-02 -7.985582947351082e-02 8.42164e-12 9.08030e-10 2 -1.361069224090572e+00 -1.361069224109180e+00 1.86071e-11 1.51781e-10 3 9.456901266654200e-01 9.456901265684358e-01 9.69842e-11 1.50828e-09 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -2.123320852820307e+00 -2.123320852895038e+00 7.47304e-11 1.10955e-09 2 3.515768626710817e+00 3.515768626744894e+00 3.40776e-11 2.13840e-10 3 -2.012526498172913e+00 -2.012526498107437e+00 6.54756e-11 1.00189e-09 ----------------------------------------------------------------------------------------------------- 12 Pt 1 1.925606799395842e+00 1.925606799410500e+00 1.46578e-11 1.20723e-09 2 -1.512166955232601e+00 -1.512166955214560e+00 1.80402e-11 3.32921e-09 * 3 2.507938196634795e-01 2.507938196694561e-01 5.97666e-12 5.13779e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -3.956470000680857e+00 -3.956470000732017e+00 5.11609e-11 5.97233e-10 2 -1.521663278968378e+00 -1.521663278963449e+00 4.92939e-12 1.35260e-10 3 -2.617741257013510e+00 -2.617741257048056e+00 3.45461e-11 1.25038e-09 ----------------------------------------------------------------------------------------------------- 14 Pt 1 2.270524175152403e+00 2.270524175083967e+00 6.84364e-11 7.89135e-10 2 1.128908630533606e+00 1.128908630546614e+00 1.30076e-11 4.99079e-10 3 4.226044797377490e-02 4.226044798831963e-02 1.45447e-11 1.43257e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 2.559719202928104e+00 2.559719202944665e+00 1.65614e-11 5.81002e-11 2 3.356676582481933e+00 3.356676582507941e+00 2.60076e-11 2.04198e-10 3 7.863247609132839e-05 7.863248110887996e-05 5.01755e-12 2.75839e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -1.090791338486019e+00 -1.090791338456040e+00 2.99789e-11 5.92465e-10 2 3.104682972707605e-01 3.104682973292660e-01 5.85055e-11 2.21635e-09 3 1.815422240797175e+00 1.815422240972527e+00 1.75352e-10 6.27105e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 1.498567566548072e+00 1.498567566532398e+00 1.56739e-11 3.47916e-10 2 -2.917016630214709e+00 -2.917016629974346e+00 2.40363e-10 6.34206e-10 3 -3.135639147085209e+00 -3.135639147077990e+00 7.21867e-12 5.36318e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -5.692709327766186e-01 -5.692709327905814e-01 1.39628e-11 1.60818e-09 2 -6.147032099049549e+00 -6.147032099049476e+00 7.37188e-14 1.54597e-10 3 -1.165083362942183e+00 -1.165083363028416e+00 8.62330e-11 6.17704e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 2.305472197424591e+00 2.305472197419018e+00 5.57332e-12 4.37689e-10 2 -1.664114215600232e+00 -1.664114215581837e+00 1.83957e-11 8.66816e-11 3 -1.297383216871641e+00 -1.297383216883182e+00 1.15405e-11 4.50449e-11 ----------------------------------------------------------------------------------------------------- 20 Pt 1 -2.828122457161815e+00 -2.828122457161923e+00 1.08802e-13 3.84338e-10 2 5.999979162875629e+00 5.999979162862129e+00 1.35003e-11 6.02583e-10 3 3.490409531152190e+00 3.490409531241137e+00 8.89471e-11 3.58944e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -1.753660907930907e+00 -1.753660907873340e+00 5.75671e-11 3.94783e-10 2 -1.320588595488898e+00 -1.320588595439725e+00 4.91729e-11 6.20401e-10 3 -1.289005906019602e+00 -1.289005906006407e+00 1.31952e-11 2.96996e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 1.811330997297669e+00 1.811330997238352e+00 5.93174e-11 3.03936e-10 2 -1.800203593711471e+00 -1.800203593618056e+00 9.34146e-11 8.26682e-10 3 1.838962621982210e+00 1.838962621959938e+00 2.22717e-11 1.24084e-09 ----------------------------------------------------------------------------------------------------- 23 Pt 1 1.134210825665417e+00 1.134210825668588e+00 3.17102e-12 1.65978e-11 2 -3.605826280442170e-02 -3.605826282500334e-02 2.05816e-11 5.94178e-11 3 -4.529348064903311e-01 -4.529348065175157e-01 2.71845e-11 4.61400e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -2.524907862153288e+00 -2.524907862142259e+00 1.10285e-11 3.60534e-11 2 -2.839493951508543e-02 -2.839493951417724e-02 9.08190e-13 2.97912e-10 3 2.666894688152944e+00 2.666894688167180e+00 1.42362e-11 7.64667e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -2.082041513808078e+00 -2.082041513752696e+00 5.53819e-11 5.06421e-10 2 -1.030122649147967e+00 -1.030122649178829e+00 3.08618e-11 4.91069e-10 3 -2.337467834769866e+00 -2.337467834790730e+00 2.08638e-11 1.12226e-09 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -8.319428377086137e-01 -8.319428378286274e-01 1.20014e-10 1.74922e-10 2 8.239392768725459e-02 8.239392771923268e-02 3.19781e-11 4.15586e-10 3 -1.809175831169279e-01 -1.809175834255801e-01 3.08652e-10 8.59059e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -4.470823589270039e+00 -4.470823589303077e+00 3.30376e-11 2.00818e-10 2 1.601253710159346e+00 1.601253710293937e+00 1.34591e-10 6.61762e-10 3 7.194072534546959e+00 7.194072534534969e+00 1.19895e-11 5.67582e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 2.611980771742539e+00 2.611980771707149e+00 3.53904e-11 1.17251e-09 2 -9.902659197109399e-01 -9.902659195919205e-01 1.19019e-10 5.45976e-10 3 -1.314280657673205e+00 -1.314280657701339e+00 2.81339e-11 9.08293e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 7.153133200838180e+00 7.153133200832080e+00 6.10001e-12 8.04627e-10 2 3.879273690311265e+00 3.879273690302683e+00 8.58202e-12 1.91318e-10 3 -4.806507033415544e+00 -4.806507033399733e+00 1.58114e-11 1.27972e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -8.621496227662903e-01 -8.621496226983322e-01 6.79581e-11 4.01566e-10 2 1.398613220423379e-01 1.398613220385872e-01 3.75067e-12 1.86790e-10 3 1.061858572608218e+00 1.061858572575360e+00 3.28579e-11 2.06229e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 6.562617760784230e-01 6.562617760072762e-01 7.11468e-11 1.02010e-10 2 1.682421945418001e+00 1.682421945402563e+00 1.54379e-11 4.91200e-11 3 -7.147169056190257e-01 -7.147169056461748e-01 2.71492e-11 1.17896e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 6.323382823266861e-02 6.323382818964331e-02 4.30253e-11 1.09087e-09 2 -1.023236630430008e+00 -1.023236630425857e+00 4.15068e-12 5.42446e-11 3 -7.882572183967334e-01 -7.882572184403136e-01 4.35803e-11 5.15519e-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 1.322397407898117e+00 9.69247e-12 1.21531e-10 2 1.362042393453230e+00 1.362042393426455e+00 2.67755e-11 6.16964e-11 3 1.114083566046604e+00 1.114083566046686e+00 8.14904e-14 6.10576e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.549848184274540e+00 -1.549848184282147e+00 7.60725e-12 1.63037e-10 2 -1.912497612656349e+00 -1.912497612581593e+00 7.47562e-11 2.27806e-10 3 -9.498169494269268e-01 -9.498169494453120e-01 1.83852e-11 1.41888e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.159597547059619e+00 1.159597547053652e+00 5.96700e-12 8.25697e-11 2 -1.509085598354450e+00 -1.509085598369640e+00 1.51901e-11 1.17421e-10 3 -1.168986087691716e+00 -1.168986087721002e+00 2.92857e-11 3.31663e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -2.223549394740593e+00 -2.223549394712402e+00 2.81912e-11 1.75595e-10 2 -7.387639483791374e-01 -7.387639483761044e-01 3.03302e-12 3.60849e-10 3 -4.360750812735521e-01 -4.360750812568374e-01 1.67147e-11 2.50998e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -4.721815591152335e-01 -4.721815590934900e-01 2.17434e-11 3.44559e-10 2 4.642241004123007e-01 4.642241003724869e-01 3.98138e-11 3.15481e-10 3 2.600842273834835e-01 2.600842273796226e-01 3.86091e-12 8.38102e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 2.780830889581802e+00 2.780830889496682e+00 8.51204e-11 3.02766e-09 * 2 -8.939460580324086e-01 -8.939460581246527e-01 9.22441e-11 4.89983e-10 3 -1.629482175267877e+00 -1.629482175273683e+00 5.80624e-12 1.28351e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.049564084317599e+00 -1.049564084295612e+00 2.19869e-11 3.41768e-09 * 2 1.083450190894072e+00 1.083450190896553e+00 2.48157e-12 8.58309e-11 3 3.550436072641824e-01 3.550436072738344e-01 9.65195e-12 2.35274e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -4.610981863474196e+00 -4.610981863439055e+00 3.51408e-11 4.73118e-10 2 -4.083773619573678e+00 -4.083773619603065e+00 2.93872e-11 3.21919e-10 3 4.471775659833209e+00 4.471775659873372e+00 4.01634e-11 2.29306e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.379499892878591e+00 1.379499892869238e+00 9.35296e-12 4.99272e-10 2 -7.720302975271066e-01 -7.720302975103767e-01 1.67300e-11 9.87815e-10 3 4.473128024642387e-01 4.473128025013830e-01 3.71443e-11 6.12696e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -5.355226187202787e+00 -5.355226187200090e+00 2.69651e-12 7.58620e-11 2 6.364336695542628e-01 6.364336695604399e-01 6.17706e-12 1.66319e-11 3 -6.068691409282855e+00 -6.068691409293915e+00 1.10605e-11 3.29317e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -9.475296478277649e-01 -9.475296478223429e-01 5.42200e-12 2.63099e-10 2 1.560166258655044e+00 1.560166258653275e+00 1.76903e-12 8.60465e-11 3 -1.080885396800172e-01 -1.080885396632097e-01 1.68075e-11 1.61677e-09 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -3.908273124764941e-01 -3.908273124825098e-01 6.01569e-12 1.37784e-10 2 -2.910785687899416e-01 -2.910785688825780e-01 9.26365e-11 8.72762e-10 3 1.868547352585617e+00 1.868547352624156e+00 3.85387e-11 3.63605e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 1.284704280472305e+00 1.284704280455034e+00 1.72713e-11 3.95391e-09 * 2 2.448371010013190e+00 2.448371009997727e+00 1.54632e-11 7.52466e-10 3 -2.191299854892178e+00 -2.191299854762385e+00 1.29794e-10 3.06131e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -8.965755337890066e-01 -8.965755337895890e-01 5.82423e-13 1.98150e-10 2 -8.308853214082919e-01 -8.308853214124537e-01 4.16189e-12 2.19664e-11 3 1.268896095922815e+00 1.268896095930154e+00 7.33857e-12 1.94235e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 3.059877221295084e+00 3.059877221283688e+00 1.13958e-11 1.05624e-10 2 2.380223265500281e+00 2.380223265519130e+00 1.88489e-11 6.24726e-10 3 -1.707991480732109e+00 -1.707991480486689e+00 2.45420e-10 5.53896e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 7.851837845523688e+00 7.851837845425583e+00 9.81055e-11 8.67110e-10 2 3.732541445557817e-01 3.732541445532753e-01 2.50633e-12 2.90574e-10 3 6.504742294339441e+00 6.504742294123093e+00 2.16348e-10 1.26839e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -5.351938094123670e-01 -5.351938094042609e-01 8.10618e-12 1.61341e-10 2 -4.832003043770172e-01 -4.832003043275902e-01 4.94270e-11 1.11574e-10 3 -5.808189338794996e-01 -5.808189338574438e-01 2.20558e-11 1.37684e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.957025724218327e+00 1.957025724223956e+00 5.62950e-12 5.94446e-10 2 1.905561667403010e-01 1.905561666870274e-01 5.32736e-11 1.41193e-10 3 -1.202001987702621e+00 -1.202001987730175e+00 2.75537e-11 8.51750e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 1.144169566958896e+00 1.144169566953775e+00 5.12124e-12 1.88605e-10 2 -6.276718020706624e-01 -6.276718020852300e-01 1.45676e-11 1.45701e-09 3 -2.025944911441414e-01 -2.025944911254619e-01 1.86795e-11 4.06667e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 -1.688515741218885e+00 -1.688515741177592e+00 4.12936e-11 4.09891e-10 2 1.264496436359765e+00 1.264496436308471e+00 5.12941e-11 8.73840e-10 3 2.177354858443155e+00 2.177354858494279e+00 5.11244e-11 1.20239e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.930793018155547e+00 -1.930793017944796e+00 2.10751e-10 2.87030e-10 2 -1.822292355332155e+00 -1.822292355336308e+00 4.15334e-12 4.79295e-10 3 -1.647390956002168e+00 -1.647390955984338e+00 1.78300e-11 5.44845e-09 * ----------------------------------------------------------------------------------------------------- 22 Al 1 2.430259487851071e+00 2.430259487783211e+00 6.78604e-11 3.27687e-10 2 1.807079892628376e+00 1.807079892604590e+00 2.37861e-11 5.94108e-10 3 -1.871391470544817e+00 -1.871391470488355e+00 5.64615e-11 1.93140e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 5.343235219052593e-01 5.343235219084177e-01 3.15836e-12 9.17258e-11 2 -5.155023625092002e-01 -5.155023625130630e-01 3.86280e-12 5.95469e-11 3 9.858377159086266e-01 9.858377159424415e-01 3.38150e-11 7.21557e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 -7.108818442800556e-01 -7.108818441215525e-01 1.58503e-10 3.82895e-10 2 1.889144042097072e-01 1.889144042062849e-01 3.42226e-12 8.88164e-10 3 2.007617912218389e+00 2.007617912217093e+00 1.29630e-12 3.00266e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -6.411195174871634e-01 -6.411195174804705e-01 6.69298e-12 2.13725e-09 * 2 1.697241502361493e+00 1.697241502339214e+00 2.22791e-11 1.67587e-10 3 1.449009176178797e-01 1.449009174076306e-01 2.10249e-10 4.65808e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -9.393630813926228e-01 -9.393630813828084e-01 9.81437e-12 5.49760e-09 * 2 1.017965209894663e-01 1.017965210164860e-01 2.70197e-11 5.48092e-10 3 -1.299392287195620e+00 -1.299392287198118e+00 2.49845e-12 5.77698e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 1.130116111771043e+00 1.130116111781849e+00 1.08069e-11 3.56891e-10 2 -1.999519090924240e+00 -1.999519090945185e+00 2.09452e-11 3.40615e-10 3 1.450307472869569e+00 1.450307472771079e+00 9.84901e-11 3.72534e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 5.548554484427252e-01 5.548554484431818e-01 4.56635e-13 1.06203e-10 2 7.122244261865446e-02 7.122244261937652e-02 7.22061e-13 1.85127e-10 3 -1.382395331709887e+00 -1.382395331701799e+00 8.08797e-12 6.39795e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.498805737836653e+00 -1.498805737790958e+00 4.56954e-11 3.17667e-10 2 9.930122161296561e-01 9.930122161429098e-01 1.32537e-11 5.59885e-10 3 2.749229895067701e-01 2.749229895218848e-01 1.51147e-11 6.13867e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -2.872291347270436e-01 -2.872291346591492e-01 6.78944e-11 6.67047e-10 2 3.367435432527889e-01 3.367435430753450e-01 1.77444e-10 7.46186e-10 3 -1.206558076726222e-02 -1.206558062819486e-02 1.39067e-10 7.07880e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -6.411153373473855e-01 -6.411153373821152e-01 3.47298e-11 6.66560e-10 2 -2.913421057875664e-01 -2.913421057301079e-01 5.74584e-11 1.03741e-10 3 -5.828941369275530e-01 -5.828941369329715e-01 5.41855e-12 7.74874e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 -2.201939567902847e-01 -2.201939567705493e-01 1.97354e-11 4.95467e-10 2 -1.876391126061681e-01 -1.876391125771571e-01 2.90110e-11 3.76137e-10 3 -2.900507182831799e-01 -2.900507182707016e-01 1.24783e-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 = ----------------------- = 1.15260e-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.