!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 Supported species : Cu Ta 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 = Cu | a0 = 3.614999771118164 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 3.223821060866879e-01 3.223821059996253e-01 8.70626e-11 4.24724e-10 2 -6.275888252039064e-03 -6.275888404389213e-03 1.52350e-10 5.43678e-10 3 -4.278859841779939e-01 -4.278859842148767e-01 3.68828e-11 7.79905e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.087789693333639e-01 -5.087789692378814e-01 9.54825e-11 1.29386e-10 2 6.596931448841057e-01 6.596931450212691e-01 1.37163e-10 6.72694e-10 3 9.449155116497937e-01 9.449155117251069e-01 7.53132e-11 2.22474e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.817530671113100e+00 1.817530670962869e+00 1.50231e-10 3.81113e-10 2 1.386754667862710e-01 1.386754670783346e-01 2.92064e-10 1.28521e-09 3 -1.143027325119571e+00 -1.143027325037008e+00 8.25633e-11 1.57408e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 4.973931052411509e-01 4.973931051541475e-01 8.70035e-11 3.81817e-10 2 5.948554732476439e-01 5.948554732520009e-01 4.35707e-12 2.87510e-10 3 6.224445861881734e-01 6.224445863203958e-01 1.32222e-10 8.48895e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.034049448007297e-01 -1.034049447998212e-01 9.08551e-13 5.82414e-10 2 2.554786366833869e-01 2.554786365714402e-01 1.11947e-10 4.81757e-10 3 3.559637767627455e-01 3.559637767193646e-01 4.33810e-11 3.73352e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -9.556453962426805e-01 -9.556453963248313e-01 8.21507e-11 1.73774e-09 2 4.403374869531443e-01 4.403374869722708e-01 1.91265e-11 1.65555e-09 3 9.026863943689934e-01 9.026863943853446e-01 1.63511e-11 2.50431e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.725517324757274e+00 1.725517324761503e+00 4.22951e-12 3.54088e-09 * 2 -2.822704471537764e+00 -2.822704471391389e+00 1.46374e-10 5.06109e-10 3 -3.570768005926965e+00 -3.570768005900053e+00 2.69118e-11 3.99779e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.542162472525077e+00 -2.542162472508103e+00 1.69740e-11 1.30365e-10 2 -5.956009923322689e-01 -5.956009921538475e-01 1.78421e-10 8.06799e-10 3 -6.514549118075350e-01 -6.514549118313460e-01 2.38110e-11 2.58157e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 8.880203504311178e-02 8.880203499057647e-02 5.25353e-11 4.26098e-10 2 -2.611556538098781e+00 -2.611556538103893e+00 5.11147e-12 2.37545e-10 3 -2.334287535514056e+00 -2.334287535404581e+00 1.09474e-10 2.29295e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.256333172004886e+00 -1.256333172080940e+00 7.60538e-11 1.04953e-09 2 1.352158064480965e+00 1.352158064918517e+00 4.37552e-10 5.89552e-10 3 -1.830728573345148e+00 -1.830728573017987e+00 3.27162e-10 2.47832e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -3.648087982181467e-01 -3.648087982721220e-01 5.39753e-11 5.61326e-10 2 -2.150950244612012e+00 -2.150950244434064e+00 1.77948e-10 9.83791e-10 3 1.415273990917228e+00 1.415273991116427e+00 1.99198e-10 6.92135e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.048641049335785e-01 2.048641049434404e-01 9.86197e-12 2.61669e-10 2 2.758543278780357e+00 2.758543278838533e+00 5.81766e-11 3.68070e-10 3 1.879542660497513e+00 1.879542660752075e+00 2.54562e-10 2.09523e-08 * ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.314621228795922e+00 -1.314621228822519e+00 2.65965e-11 1.71886e-09 2 -2.566348685617851e+00 -2.566348685747153e+00 1.29301e-10 9.02269e-11 3 -3.721288041173031e+00 -3.721288041119711e+00 5.33200e-11 2.33479e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.572992983727338e-01 2.572992983527981e-01 1.99357e-11 3.53667e-10 2 8.791049858513693e-01 8.791049858828741e-01 3.15048e-11 1.93181e-09 3 -2.173864126322182e-01 -2.173864126737646e-01 4.15464e-11 1.09287e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.430531637321054e+00 3.430531637284695e+00 3.63585e-11 5.53353e-10 2 -5.118581087061049e-01 -5.118581087659207e-01 5.98158e-11 4.36189e-10 3 2.246993143450301e+00 2.246993143596002e+00 1.45701e-10 7.28946e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.238701132894896e+00 1.238701132678137e+00 2.16759e-10 6.01879e-10 2 2.474619633250505e+00 2.474619633327770e+00 7.72653e-11 3.93849e-10 3 1.818738494722141e+00 1.818738495020561e+00 2.98420e-10 1.29223e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.792274272636154e+00 -1.792274272752957e+00 1.16803e-10 6.41309e-10 2 -8.783978849951766e-01 -8.783978849046321e-01 9.05445e-11 1.70599e-08 * 3 7.573158686204647e-01 7.573158686542337e-01 3.37690e-11 2.46013e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 2.081653126319407e+00 2.081653126383900e+00 6.44924e-11 4.10949e-10 2 1.800236863615643e+00 1.800236863744373e+00 1.28730e-10 3.70831e-09 * 3 3.795226150897179e-01 3.795226150296775e-01 6.00404e-11 7.93806e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 5.326317126255877e-01 5.326317125672750e-01 5.83127e-11 5.39843e-10 2 6.380195126394076e-01 6.380195128004984e-01 1.61091e-10 5.32275e-10 3 -6.263042721157712e-01 -6.263042720826419e-01 3.31293e-11 5.25816e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.059257923551277e-01 6.059257924097688e-01 5.46412e-11 1.08326e-09 2 6.105663370998614e-01 6.105663369489787e-01 1.50883e-10 2.21205e-10 3 -4.557975606526165e-01 -4.557975606647287e-01 1.21122e-11 3.26165e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.235941925351984e+00 -2.235941925351829e+00 1.55431e-13 1.78110e-10 2 2.653779940814933e-01 2.653779940499983e-01 3.14950e-11 3.16954e-10 3 2.093413941501098e+00 2.093413941496107e+00 4.99156e-12 1.18260e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 6.548717869999876e-01 6.548717870306762e-01 3.06886e-11 3.52550e-10 2 2.551489753802650e+00 2.551489753791905e+00 1.07447e-11 3.85194e-10 3 2.438465318034989e+00 2.438465318089658e+00 5.46687e-11 1.03585e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -7.535723876026487e-01 -7.535723875749749e-01 2.76738e-11 6.21141e-11 2 6.657606575920906e-01 6.657606575983039e-01 6.21336e-12 1.72658e-10 3 -5.750175470855149e-01 -5.750175470364954e-01 4.90195e-11 2.23175e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 6.245732570431114e-03 6.245732574325281e-03 3.89417e-12 4.82859e-10 2 -3.177668385425228e-02 -3.177668387758744e-02 2.33352e-11 4.06659e-10 3 -1.127454589113672e+00 -1.127454589174631e+00 6.09586e-11 9.81591e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -7.387151892823035e-01 -7.387151893569966e-01 7.46931e-11 3.75682e-10 2 -1.064154997481877e+00 -1.064154997341401e+00 1.40476e-10 6.17719e-10 3 6.796225324872244e-01 6.796225324639967e-01 2.32276e-11 1.02528e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.153171435667634e+00 -1.153171435776889e+00 1.09254e-10 7.41492e-10 2 1.976452088885968e+00 1.976452088835548e+00 5.04208e-11 1.18723e-10 3 -2.530926351784059e+00 -2.530926351647701e+00 1.36358e-10 3.87701e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.537070558153609e+00 1.537070558203111e+00 4.95015e-11 2.49637e-09 2 -4.783781447521561e+00 -4.783781447298374e+00 2.23188e-10 2.11545e-09 3 1.351698462297055e+00 1.351698462242271e+00 5.47837e-11 1.68361e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.643591426496593e+00 -1.643591426496291e+00 3.01315e-13 7.07362e-10 2 1.596686372287326e+00 1.596686372218495e+00 6.88309e-11 5.56536e-10 3 -1.845064264218207e-01 -1.845064264994712e-01 7.76506e-11 9.56019e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -4.687322871784441e-01 -4.687322871167191e-01 6.17250e-11 3.57746e-10 2 -1.152142251324849e+00 -1.152142251334156e+00 9.30700e-12 2.21735e-10 3 9.269901565106001e-01 9.269901566863281e-01 1.75728e-10 3.89691e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.482855142562763e-01 -6.482855143119411e-01 5.56648e-11 6.27760e-10 2 4.544688573018438e-02 4.544688572482398e-02 5.36040e-12 2.09036e-10 3 -7.089812440679917e-01 -7.089812439806662e-01 8.73255e-11 1.06691e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 3.056481023440292e-01 3.056481024773036e-01 1.33274e-10 3.16178e-10 2 -1.409530032391440e+00 -1.409530032389165e+00 2.27507e-12 2.28938e-08 * 3 1.798782519930916e-01 1.798782519619439e-01 3.11477e-11 1.84760e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.172971193261079e+00 1.172971193527472e+00 2.66393e-10 1.09400e-09 2 8.815755900736059e-01 8.815755900754451e-01 1.83920e-12 9.57013e-11 3 1.112349075846836e+00 1.112349075867416e+00 2.05798e-11 9.74254e-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 discontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 2.42755e-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 = Ta | a0 = 4.245649337768555 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 -4.509233725111768e-01 -4.509233724063528e-01 1.04824e-10 2.33342e-09 2 5.198438380735543e-02 5.198438387101915e-02 6.36637e-11 8.65067e-10 3 -1.168005768591766e+00 -1.168005768641456e+00 4.96903e-11 2.30862e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 -1.057655440153943e+00 -1.057655440288682e+00 1.34740e-10 3.30798e-09 2 8.412216950587538e-01 8.412216950820054e-01 2.32516e-11 3.73039e-10 3 1.320756213463742e+00 1.320756213419267e+00 4.44755e-11 3.36124e-09 ----------------------------------------------------------------------------------------------------- 3 Ta 1 1.487862847182576e+00 1.487862847298100e+00 1.15524e-10 2.55701e-09 2 1.143700615975380e+00 1.143700615699893e+00 2.75487e-10 6.28760e-10 3 1.783415753939155e+00 1.783415753912685e+00 2.64702e-11 1.48987e-09 ----------------------------------------------------------------------------------------------------- 4 Ta 1 1.367253011778070e+00 1.367253011838643e+00 6.05727e-11 5.06012e-10 2 5.671617353852283e-01 5.671617353577728e-01 2.74555e-11 5.33974e-10 3 7.154110579903125e-01 7.154110580389437e-01 4.86312e-11 1.09864e-09 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -7.173850623269512e-01 -7.173850622480803e-01 7.88709e-11 6.81367e-10 2 6.545096486253331e-01 6.545096486947486e-01 6.94155e-11 1.67270e-10 3 1.304532870039200e+00 1.304532870064091e+00 2.48912e-11 4.37299e-10 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -8.685526783021614e-01 -8.685526782814348e-01 2.07266e-11 6.81219e-10 2 4.710826088439558e-01 4.710826087603256e-01 8.36302e-11 6.98207e-10 3 3.353848867362043e-01 3.353848865053786e-01 2.30826e-10 2.67350e-09 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -4.609976539569428e-01 -4.609976536752059e-01 2.81737e-10 1.52801e-09 2 8.690094093380305e-01 8.690094091157632e-01 2.22267e-10 5.79005e-10 3 5.724404979079069e-01 5.724404977182932e-01 1.89614e-10 1.14388e-09 ----------------------------------------------------------------------------------------------------- 8 Ta 1 -1.338744365939331e+00 -1.338744365967464e+00 2.81326e-11 2.11509e-09 2 2.230920318703583e+00 2.230920318525516e+00 1.78067e-10 4.24997e-09 3 -2.265666220679758e+00 -2.265666220476959e+00 2.02799e-10 1.73441e-09 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.393778124967606e+00 1.393778124862300e+00 1.05306e-10 1.92779e-10 2 -6.997602913408552e-01 -6.997602913006723e-01 4.01829e-11 1.13845e-09 3 1.334085020325459e+00 1.334085020150759e+00 1.74700e-10 4.80835e-10 ----------------------------------------------------------------------------------------------------- 10 Ta 1 1.187586565645458e+00 1.187586565770981e+00 1.25523e-10 3.61796e-10 2 -1.075840689043063e+00 -1.075840689000335e+00 4.27274e-11 1.45634e-08 * 3 9.659735737099062e-01 9.659735736505203e-01 5.93859e-11 1.19470e-08 * ----------------------------------------------------------------------------------------------------- 11 Ta 1 1.783171081425931e+00 1.783171081113152e+00 3.12780e-10 3.26474e-09 2 -1.277510205378867e+00 -1.277510205514854e+00 1.35987e-10 1.13235e-09 3 -5.521938961701488e-01 -5.521938963520602e-01 1.81911e-10 1.75988e-09 ----------------------------------------------------------------------------------------------------- 12 Ta 1 2.914445374508964e-01 2.914445373984225e-01 5.24739e-11 3.54404e-10 2 -7.362510553017277e-01 -7.362510552234531e-01 7.82746e-11 2.42612e-09 3 1.187003439831153e+00 1.187003439722376e+00 1.08777e-10 1.73296e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -4.071109551749065e-01 -4.071109551851730e-01 1.02665e-11 6.59901e-10 2 7.239912054202911e-01 7.239912054263605e-01 6.06948e-12 4.09584e-09 3 4.471985601121894e-01 4.471985600934348e-01 1.87546e-11 3.92030e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -7.615926205534342e-01 -7.615926205505950e-01 2.83928e-12 4.98107e-10 2 -1.604350928472760e+00 -1.604350928545970e+00 7.32105e-11 5.78042e-10 3 9.405339973195079e-01 9.405339972672454e-01 5.22625e-11 4.86672e-10 ----------------------------------------------------------------------------------------------------- 15 Ta 1 5.535394809252044e-01 5.535394809569788e-01 3.17744e-11 4.12092e-10 2 8.011907068354104e-01 8.011907068842740e-01 4.88636e-11 5.28857e-09 3 1.229911384048853e+00 1.229911383882747e+00 1.66106e-10 6.12178e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 -1.497032383392118e+00 -1.497032383478444e+00 8.63258e-11 8.15421e-10 2 -1.109731605866306e+00 -1.109731605679517e+00 1.86790e-10 2.14047e-09 3 5.347575738678809e-01 5.347575737971738e-01 7.07071e-11 5.23741e-10 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.223587803420151e+00 1.223587803483419e+00 6.32681e-11 9.55610e-10 2 1.139677896806973e+00 1.139677896852152e+00 4.51792e-11 2.00057e-09 3 -4.213311627412902e-01 -4.213311624572439e-01 2.84046e-10 3.45748e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 1.516340037912600e+00 1.516340037932513e+00 1.99127e-11 6.71596e-10 2 -9.257271405702194e-01 -9.257271404097966e-01 1.60423e-10 1.01309e-09 3 -1.299750697834971e+00 -1.299750697881031e+00 4.60598e-11 8.96499e-09 * ----------------------------------------------------------------------------------------------------- 19 Ta 1 -6.235821326100377e-01 -6.235821322753632e-01 3.34675e-10 9.31800e-10 2 4.718003488117098e-01 4.718003486292380e-01 1.82472e-10 1.55133e-09 3 -1.440370361466758e+00 -1.440370361455383e+00 1.13756e-11 1.31960e-09 ----------------------------------------------------------------------------------------------------- 20 Ta 1 9.110057773251443e-01 9.110057774043114e-01 7.91671e-11 4.50043e-10 2 1.128022522972358e-01 1.128022524257650e-01 1.28529e-10 8.72878e-10 3 -5.073025924673739e-01 -5.073025922801124e-01 1.87261e-10 7.97023e-10 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -1.560217745063900e+00 -1.560217744970803e+00 9.30969e-11 5.92279e-10 2 -2.567769504709599e+00 -2.567769504997659e+00 2.88060e-10 1.15444e-09 3 1.844069753832080e+00 1.844069753868920e+00 3.68394e-11 1.05829e-09 ----------------------------------------------------------------------------------------------------- 22 Ta 1 2.490120977910365e+00 2.490120977742782e+00 1.67583e-10 2.26411e-09 2 -1.827357871638392e+00 -1.827357871929626e+00 2.91234e-10 5.70795e-10 3 -1.608158623097920e+00 -1.608158623167909e+00 6.99882e-11 5.91993e-09 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.803533132484884e+00 -1.803533132829522e+00 3.44638e-10 2.44895e-09 2 1.456499193856891e+00 1.456499193829784e+00 2.71068e-11 2.68518e-09 3 -1.700541763002628e+00 -1.700541763890812e+00 8.88184e-10 1.20850e-08 * ----------------------------------------------------------------------------------------------------- 24 Ta 1 1.252208823098971e-01 1.252208825003636e-01 1.90467e-10 1.72277e-09 2 1.260706891086679e+00 1.260706890836341e+00 2.50338e-10 1.62907e-09 3 7.860396452067557e-01 7.860396450879407e-01 1.18815e-10 8.91432e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 8.586433676526977e-01 8.586433677563928e-01 1.03695e-10 1.90912e-09 2 5.976946930983420e-01 5.976946931544085e-01 5.60665e-11 2.02157e-09 3 4.319761845865338e-01 4.319761847466290e-01 1.60095e-10 1.40244e-08 * ----------------------------------------------------------------------------------------------------- 26 Ta 1 4.652430183411291e-01 4.652430187212014e-01 3.80072e-10 7.84678e-10 2 -9.458001622347502e-01 -9.458001623622224e-01 1.27472e-10 4.32212e-10 3 -4.067450299069262e+00 -4.067450298787112e+00 2.82149e-10 8.81194e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -2.312836059407230e+00 -2.312836059636125e+00 2.28895e-10 5.34540e-10 2 -1.897336105324249e+00 -1.897336105110320e+00 2.13929e-10 1.20878e-09 3 -7.957324893021408e-01 -7.957324892601297e-01 4.20111e-11 1.47035e-08 * ----------------------------------------------------------------------------------------------------- 28 Ta 1 -8.617777952188284e-01 -8.617777953369066e-01 1.18078e-10 5.97575e-10 2 -9.340527380861890e-01 -9.340527381150521e-01 2.88630e-11 9.02785e-09 * 3 7.841024857843573e-01 7.841024857149540e-01 6.94033e-11 1.09430e-09 ----------------------------------------------------------------------------------------------------- 29 Ta 1 -2.605396142135279e+00 -2.605396141997811e+00 1.37469e-10 3.17899e-09 2 1.291610868760924e+00 1.291610869449713e+00 6.88789e-10 2.34480e-09 3 -2.075904973435582e+00 -2.075904973462124e+00 2.65414e-11 6.99187e-10 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -1.452014601272188e+00 -1.452014601252692e+00 1.94966e-11 6.27999e-10 2 -9.174224510912217e-01 -9.174224512745112e-01 1.83289e-10 9.23032e-10 3 -7.391478985481250e-01 -7.391478985233351e-01 2.47899e-11 8.17238e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 1.537734261662579e-01 1.537734261517275e-01 1.45304e-11 5.90748e-10 2 6.482466338605875e-01 6.482466337102788e-01 1.50309e-10 6.07578e-10 3 1.442446808007316e+00 1.442446807845191e+00 1.62125e-10 1.19610e-09 ----------------------------------------------------------------------------------------------------- 32 Ta 1 2.970781200089328e+00 2.970781199920392e+00 1.68936e-10 8.26339e-10 2 1.185099642485537e+00 1.185099642710786e+00 2.25249e-10 3.03412e-10 3 6.815170396992127e-01 6.815170398704259e-01 1.71213e-10 3.60254e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 1.52104e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Cu Ta | a0 = 3.9513762233997114 | (Configuration in file "config-CuTa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 1.047586578266895e+00 1.047586578431651e+00 1.64756e-10 1.27127e-09 2 5.679968802714083e-01 5.679968802186427e-01 5.27656e-11 2.20488e-10 3 4.963885628927391e-01 4.963885626455971e-01 2.47142e-10 2.74387e-08 * ----------------------------------------------------------------------------------------------------- 2 Cu 1 -7.701396816217057e-01 -7.701396816257996e-01 4.09395e-12 7.99027e-10 2 -6.863200098073865e-01 -6.863200098203310e-01 1.29445e-11 4.38854e-10 3 7.374793983175486e-01 7.374793984131515e-01 9.56029e-11 2.71721e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -1.959674005041196e+00 -1.959674004869459e+00 1.71737e-10 3.42044e-10 2 -6.750781854319989e-01 -6.750781855701504e-01 1.38151e-10 1.52971e-09 3 5.748684703824114e-01 5.748684705885372e-01 2.06126e-10 7.18628e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 1.160516660717767e+00 1.160516660688011e+00 2.97564e-11 7.26704e-10 2 4.505516764405067e-01 4.505516769415148e-01 5.01008e-10 1.42056e-09 3 6.324095517083775e-01 6.324095515068608e-01 2.01517e-10 2.02311e-09 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -2.348486870809584e+00 -2.348486870663583e+00 1.46001e-10 4.09648e-10 2 -1.269513731481544e+00 -1.269513731518142e+00 3.65978e-11 7.44908e-10 3 -1.565179168012711e+00 -1.565179167932687e+00 8.00235e-11 2.86033e-10 ----------------------------------------------------------------------------------------------------- 6 Ta 1 1.049423215091418e+00 1.049423215129033e+00 3.76155e-11 1.25530e-09 2 4.057112317842151e+00 4.057112317716337e+00 1.25814e-10 4.20134e-10 3 -1.297239239453804e+00 -1.297239239405120e+00 4.86846e-11 8.90159e-10 ----------------------------------------------------------------------------------------------------- 7 Ta 1 1.868266213455591e+00 1.868266213480294e+00 2.47031e-11 2.32097e-10 2 -2.065783149444159e+00 -2.065783149511659e+00 6.74998e-11 1.74892e-10 3 3.392585615944435e+00 3.392585615850069e+00 9.43667e-11 2.41739e-10 ----------------------------------------------------------------------------------------------------- 8 Ta 1 2.070533219017082e-01 2.070533220030593e-01 1.01351e-10 1.05063e-09 2 3.804262374971869e+00 3.804262375111056e+00 1.39187e-10 7.75063e-10 3 1.978131828450517e+00 1.978131828058538e+00 3.91978e-10 1.05675e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 7.682725057199444e-01 7.682725057617906e-01 4.18462e-11 1.99772e-10 2 -5.331455027918497e-01 -5.331455028140277e-01 2.21780e-11 7.13405e-11 3 1.170021445199863e+00 1.170021445176005e+00 2.38580e-11 4.22905e-10 ----------------------------------------------------------------------------------------------------- 10 Ta 1 4.156667186557172e-02 4.156667181917530e-02 4.63964e-11 2.55907e-10 2 2.206317459695995e+00 2.206317459754017e+00 5.80216e-11 3.92665e-10 3 -1.171318401126705e+00 -1.171318401116427e+00 1.02784e-11 6.18404e-10 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -2.814381337827045e+00 -2.814381338006102e+00 1.79057e-10 1.48899e-09 2 -2.860807954837865e+00 -2.860807954809111e+00 2.87539e-11 9.86651e-11 3 3.521562130402596e+00 3.521562130453469e+00 5.08731e-11 6.35154e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 5.746255328829374e-01 5.746255329527749e-01 6.98375e-11 1.14725e-09 2 -1.234528176977042e+00 -1.234528176965592e+00 1.14500e-11 2.07542e-10 3 1.199455556187299e+00 1.199455556073588e+00 1.13711e-10 2.01498e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 2.953879784363300e+00 2.953879784383384e+00 2.00835e-11 1.42807e-08 * 2 -8.106119750764662e-01 -8.106119749938167e-01 8.26496e-11 3.18099e-10 3 -4.531189456206129e-01 -4.531189456074294e-01 1.31835e-11 6.08064e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.512553526403461e+00 -1.512553526406382e+00 2.92100e-12 5.83773e-10 2 -1.239486996020158e+00 -1.239486995987204e+00 3.29539e-11 7.70554e-09 * 3 1.418991714397039e+00 1.418991714446795e+00 4.97562e-11 2.52425e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -6.747094913252704e-01 -6.747094912837618e-01 4.15086e-11 1.42002e-09 2 -1.841166272635046e+00 -1.841166272657245e+00 2.21987e-11 4.12735e-10 3 -1.094228036221894e+00 -1.094228036121353e+00 1.00541e-10 7.64520e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -9.404126706711528e+00 -9.404126706707821e+00 3.70726e-12 1.75164e-09 2 -7.611616907120821e-01 -7.611616907507627e-01 3.86806e-11 5.39989e-10 3 -1.054133692732833e+01 -1.054133692713388e+01 1.94445e-10 5.37636e-10 ----------------------------------------------------------------------------------------------------- 17 Ta 1 2.360905131919202e-02 2.360905159029382e-02 2.71102e-10 6.54592e-09 * 2 -2.827623914749247e+00 -2.827623914839818e+00 9.05707e-11 2.14086e-10 3 -3.204068660156794e+00 -3.204068660301290e+00 1.44496e-10 9.30600e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 3.296564671134480e-01 3.296564669437221e-01 1.69726e-10 1.57529e-09 2 1.148456537561867e+00 1.148456537582288e+00 2.04203e-11 1.06545e-09 3 8.628977583034463e-01 8.628977586385137e-01 3.35067e-10 3.78297e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.358473508650911e+00 1.358473508650041e+00 8.69305e-13 7.28509e-10 2 -1.109718485934770e-01 -1.109718484980923e-01 9.53847e-11 6.96124e-10 3 -1.028087356844996e+00 -1.028087356811522e+00 3.34734e-11 3.69815e-10 ----------------------------------------------------------------------------------------------------- 20 Ta 1 -4.278130093715405e-01 -4.278130094198314e-01 4.82908e-11 4.39075e-10 2 3.247841439830811e+00 3.247841439938703e+00 1.07891e-10 1.43799e-09 3 2.171044089336038e+00 2.171044089128323e+00 2.07716e-10 2.86128e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -6.670050485027301e-01 -6.670050484303240e-01 7.24061e-11 6.59167e-10 2 -1.700258502570334e+00 -1.700258502617932e+00 4.75977e-11 1.16193e-09 3 -1.978653066529403e+00 -1.978653066564704e+00 3.53018e-11 6.16051e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.101206982169432e+00 1.101206982269014e+00 9.95819e-11 4.92743e-10 2 9.071074064443352e-01 9.071074065013438e-01 5.70086e-11 2.08061e-10 3 -2.398633631680227e+00 -2.398633631691908e+00 1.16818e-11 6.65761e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 1.363376793620742e+00 1.363376793555092e+00 6.56495e-11 2.50988e-10 2 -1.888396012797054e+00 -1.888396012782185e+00 1.48694e-11 2.86920e-10 3 -8.693965016969211e-01 -8.693965016869634e-01 9.95770e-12 1.50494e-10 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -4.641222358692452e+00 -4.641222358788109e+00 9.56577e-11 7.64405e-10 2 4.737412214739559e+00 4.737412214885327e+00 1.45769e-10 4.25537e-10 3 2.545801735028638e+00 2.545801735146918e+00 1.18280e-10 2.48820e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 8.699922334949610e-01 8.699922333456934e-01 1.49268e-10 5.82667e-10 2 1.307067536325516e-01 1.307067539287502e-01 2.96199e-10 3.59305e-10 3 -1.799720213034067e+00 -1.799720212933480e+00 1.00588e-10 6.77024e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 1.475172551065599e-01 1.475172551067462e-01 1.86351e-13 9.12255e-09 * 2 -1.153696717199508e+00 -1.153696717197008e+00 2.50022e-12 1.82292e-10 3 3.466941382779136e-01 3.466941382730911e-01 4.82253e-12 4.65230e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 3.178885166928930e+00 3.178885166780054e+00 1.48876e-10 1.56527e-08 * 2 -1.580774643411104e+00 -1.580774643411186e+00 8.26006e-14 2.59164e-10 3 -1.727645389965032e+00 -1.727645389827123e+00 1.37909e-10 6.51837e-10 ----------------------------------------------------------------------------------------------------- 28 Ta 1 -7.780050646967978e-01 -7.780050646565968e-01 4.02010e-11 8.07256e-10 2 1.383934508190592e+00 1.383934507792725e+00 3.97866e-10 8.12947e-10 3 -8.916542477636398e-01 -8.916542477677920e-01 4.15223e-12 9.50967e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.310498468671664e+00 -1.310498468410704e+00 2.60960e-10 9.08268e-10 2 -2.113265329167437e+00 -2.113265329170430e+00 2.99272e-12 8.55222e-10 3 1.790550866273521e-01 1.790550867366250e-01 1.09273e-10 3.11667e-10 ----------------------------------------------------------------------------------------------------- 30 Ta 1 1.130147751817434e+01 1.130147751817669e+01 2.35190e-12 6.16524e-10 2 3.182122680429221e+00 3.182122680354857e+00 7.43641e-11 1.12816e-09 3 9.795518870210635e+00 9.795518870112096e+00 9.85398e-11 1.52555e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -9.378663459958709e-01 -9.378663460332431e-01 3.73722e-11 1.34906e-08 * 2 1.002095004894054e-01 1.002095003884726e-01 1.00933e-10 5.79111e-10 3 -1.226767914664816e+00 -1.226767914793405e+00 1.28589e-10 1.27366e-09 ----------------------------------------------------------------------------------------------------- 32 Ta 1 -1.098903545172799e+00 -1.098903545147562e+00 2.52371e-11 1.48464e-09 2 -5.714411368365111e-01 -5.714411368377231e-01 1.21203e-12 2.47630e-10 3 2.241417484330981e-01 2.241417486548217e-01 2.21724e-10 1.32344e-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 discontinuities. Maximum error obtained for particle = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 2.26613e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.42755e-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 2.42755e-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.