!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimJungLee_2009_FeTiC__MO_110119204723_000 Supported species : C Fe Ti 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 = C | a0 = 3.379122734069824 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 1.092309839360556e+00 1.092309839388115e+00 2.75584e-11 3.19908e-10 2 1.319831852488628e+00 1.319831852499175e+00 1.05473e-11 1.37885e-10 3 1.328900847922207e+00 1.328900847923361e+00 1.15419e-12 2.14917e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 1.492184093842780e-01 1.492184092948078e-01 8.94702e-11 2.25716e-09 2 1.026997481233991e-01 1.026997480606183e-01 6.27808e-11 5.99836e-10 3 -2.288644405007125e+00 -2.288644405036756e+00 2.96310e-11 6.16270e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.448196775949948e+00 -1.448196775925845e+00 2.41029e-11 5.60161e-11 2 -8.832314185769498e-01 -8.832314185818620e-01 4.91229e-12 6.57131e-11 3 1.658459224346935e-01 1.658459224404098e-01 5.71623e-12 1.24775e-08 * ----------------------------------------------------------------------------------------------------- 4 C 1 -3.628311818772325e+00 -3.628311818738388e+00 3.39369e-11 4.06611e-10 2 -4.591923051171376e-01 -4.591923050931880e-01 2.39496e-11 2.85323e-09 * 3 -1.207589754927157e+00 -1.207589754905037e+00 2.21196e-11 5.37764e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 6.858700907490541e-01 6.858700907589782e-01 9.92406e-12 1.91157e-10 2 -5.153106385536469e-01 -5.153106386109721e-01 5.73253e-11 1.02226e-09 3 -2.258894210345309e+00 -2.258894210320156e+00 2.51532e-11 5.56852e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 2.110833512814809e-01 2.110833512920688e-01 1.05879e-11 2.65492e-09 2 -1.117054728443680e+00 -1.117054728443523e+00 1.57652e-13 2.07710e-10 3 -4.880986211114764e-01 -4.880986211011672e-01 1.03092e-11 6.86440e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 3.431911692715834e-01 3.431911693298190e-01 5.82356e-11 1.50183e-09 2 -2.569399860036935e+00 -2.569399860040129e+00 3.19345e-12 6.07192e-10 3 -7.952249175850734e-01 -7.952249177244131e-01 1.39340e-10 2.02838e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 5.473820317662050e-02 5.473820315933176e-02 1.72887e-11 4.01173e-10 2 1.563464217983696e+00 1.563464218053465e+00 6.97691e-11 2.36356e-09 3 7.934802051927543e-01 7.934802051885820e-01 4.17233e-12 3.07620e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 -3.464296245785905e+00 -3.464296245824387e+00 3.84821e-11 3.88414e-11 2 -3.424179713169628e+00 -3.424179713186905e+00 1.72764e-11 3.55746e-10 3 5.112564575361278e-02 5.112564579380348e-02 4.01907e-11 3.88374e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.408664835521072e+00 -1.408664835508343e+00 1.27285e-11 5.22383e-09 * 2 7.681547609521920e+00 7.681547609640417e+00 1.18497e-10 3.10889e-11 3 -4.728738633493147e+00 -4.728738633515888e+00 2.27409e-11 1.84128e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.218321598819927e+00 -3.218321598839280e+00 1.93530e-11 3.42146e-08 * 2 -4.704251278327015e+00 -4.704251278317824e+00 9.19087e-12 3.25526e-10 3 -1.919712274461865e+00 -1.919712274345353e+00 1.16512e-10 1.17331e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.993055339961205e+00 -2.993055339973020e+00 1.18150e-11 1.20074e-10 2 1.325975329724806e+00 1.325975329716179e+00 8.62665e-12 1.49643e-10 3 9.093392494550721e-01 9.093392494573179e-01 2.24587e-12 8.53343e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 4.590136015277785e+00 4.590136014990610e+00 2.87176e-10 5.75112e-10 2 -1.663281210613933e+00 -1.663281210519054e+00 9.48792e-11 6.41671e-09 * 3 -7.883992573841711e+00 -7.883992573964742e+00 1.23030e-10 1.85291e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 1.546639133382166e+00 1.546639133393477e+00 1.13110e-11 7.06293e-11 2 1.382080156503095e-01 1.382080156470058e-01 3.30372e-12 2.67094e-10 3 -1.453227625772530e+00 -1.453227625770204e+00 2.32636e-12 2.50500e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 8.683784966198862e+00 8.683784966150911e+00 4.79510e-11 4.39418e-09 * 2 -5.423130009962050e+00 -5.423130009960774e+00 1.27631e-12 2.51515e-09 3 -3.414019990694719e-01 -3.414019990295634e-01 3.99085e-11 1.28807e-09 ----------------------------------------------------------------------------------------------------- 16 C 1 -5.498095052534479e+00 -5.498095052592650e+00 5.81704e-11 1.35302e-09 2 1.051576866281432e+01 1.051576866283106e+01 1.67422e-11 7.93458e-10 3 6.363586978735046e+00 6.363586978705164e+00 2.98819e-11 7.20086e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.888011762934178e+00 -2.888011762948514e+00 1.43365e-11 5.00185e-10 2 -3.584056086020161e+00 -3.584056086016600e+00 3.56115e-12 1.44901e-10 3 -1.094685418820685e+00 -1.094685418823103e+00 2.41784e-12 2.40501e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 1.281709253245389e+00 1.281709253283374e+00 3.79847e-11 2.83011e-10 2 2.089589210808952e+00 2.089589210823827e+00 1.48748e-11 2.82534e-10 3 -1.760938978691011e+00 -1.760938978761002e+00 6.99918e-11 8.43230e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 7.049561868524079e-01 7.049561867874160e-01 6.49919e-11 1.96756e-10 2 -2.849817403532604e+00 -2.849817403502765e+00 2.98384e-11 2.81789e-10 3 2.486429197975069e+00 2.486429197983505e+00 8.43547e-12 3.99507e-09 * ----------------------------------------------------------------------------------------------------- 20 C 1 -2.087024541002584e+00 -2.087024541006116e+00 3.53184e-12 2.48594e-10 2 1.905507101452890e+00 1.905507101468419e+00 1.55296e-11 2.46114e-10 3 2.882481477313573e+00 2.882481477314155e+00 5.81313e-13 4.52090e-09 * ----------------------------------------------------------------------------------------------------- 21 C 1 8.950418634487505e-01 8.950418633681680e-01 8.05824e-11 1.54511e-10 2 -4.380691651886366e+00 -4.380691651930704e+00 4.43379e-11 1.18350e-10 3 2.298247760145487e+00 2.298247760144240e+00 1.24700e-12 1.02886e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 6.172679958181988e+00 6.172679958163240e+00 1.87477e-11 2.94372e-10 2 2.886466169665465e+00 2.886466169694676e+00 2.92109e-11 4.19714e-10 3 3.606962562095370e+00 3.606962562127927e+00 3.25571e-11 4.54242e-09 * ----------------------------------------------------------------------------------------------------- 23 C 1 -1.080359061767528e+00 -1.080359061762410e+00 5.11791e-12 2.04359e-10 2 4.007065332994296e-01 4.007065332963704e-01 3.05922e-12 1.67505e-11 3 -1.587128413191647e+00 -1.587128413194683e+00 3.03557e-12 1.42784e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 2.741909670478602e-01 2.741909670615515e-01 1.36913e-11 2.99086e-10 2 5.072928317850467e-01 5.072928317169558e-01 6.80909e-11 8.83105e-11 3 6.379951336275401e-01 6.379951336207176e-01 6.82254e-12 3.08292e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 1.450093316373077e-01 1.450093316333560e-01 3.95170e-12 3.05172e-09 * 2 -1.320626048611905e+00 -1.320626048642959e+00 3.10545e-11 2.99451e-10 3 -1.732980159660775e+00 -1.732980159657764e+00 3.01092e-12 1.00773e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 1.970944270473171e+00 1.970944270543124e+00 6.99534e-11 2.70652e-10 2 2.387488458851969e+00 2.387488458880294e+00 2.83258e-11 7.47948e-11 3 -2.776032638552803e+00 -2.776032638507065e+00 4.57385e-11 3.26687e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.445179763624868e+00 -4.445179763693064e+00 6.81961e-11 7.60014e-11 2 7.159566721230506e-01 7.159566721090244e-01 1.40262e-11 1.91742e-10 3 2.367241232516193e+00 2.367241232511971e+00 4.22151e-12 9.04601e-11 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.436705529688953e+00 -2.436705529705845e+00 1.68914e-11 2.37342e-09 2 2.496988115227488e-01 2.496988115184252e-01 4.32354e-12 4.22449e-11 3 4.099964345096596e+00 4.099964345081570e+00 1.50253e-11 1.35065e-09 ----------------------------------------------------------------------------------------------------- 29 C 1 9.262999627745605e-02 9.262999622353689e-02 5.39192e-11 8.38303e-11 2 -3.175489452109074e+00 -3.175489452078947e+00 3.01266e-11 3.38639e-10 3 3.241923103245205e-01 3.241923103555833e-01 3.10628e-11 7.72995e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 3.282266654622368e+00 3.282266654605626e+00 1.67413e-11 8.12452e-11 2 -5.810755502495887e-01 -5.810755502464722e-01 3.11651e-12 4.57187e-11 3 -2.973366520691307e-01 -2.973366521265965e-01 5.74658e-11 1.49039e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 2.882510484910193e-01 2.882510484830392e-01 7.98012e-12 1.42074e-10 2 9.345825297109938e-01 9.345825297734320e-01 6.24383e-11 1.62049e-10 3 -5.600674302016966e-01 -5.600674302791524e-01 7.74558e-11 7.80213e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 2.131571618002865e+00 2.131571618006191e+00 3.32578e-12 4.14357e-11 2 1.926003599683052e+00 1.926003599670820e+00 1.22315e-11 4.10771e-11 3 4.858901838214876e+00 4.858901838081313e+00 1.33562e-10 1.18188e-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 = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 7.86116e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Fe | a0 = 3.611098289489746 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 6.531040542283032e-01 6.531040542290737e-01 7.70495e-13 1.81467e-10 2 8.774249598004269e-01 8.774249598001511e-01 2.75779e-13 2.03311e-09 * 3 7.915895900026523e-01 7.915895900083806e-01 5.72831e-12 5.61684e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.648397273308394e-01 -1.648397273418367e-01 1.09973e-11 4.23505e-10 2 -2.939735902711139e-01 -2.939735902494340e-01 2.16799e-11 2.22549e-10 3 1.013457736029537e+00 1.013457735964569e+00 6.49683e-11 1.16086e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -2.103127900955696e-01 -2.103127900891870e-01 6.38253e-12 4.40386e-10 2 1.115189169209285e+00 1.115189169200562e+00 8.72280e-12 5.99197e-10 3 4.597048224493697e-02 4.597048225007636e-02 5.13938e-12 1.17731e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 1.018879706021568e+00 1.018879706016834e+00 4.73444e-12 3.79026e-11 2 -5.188936709749511e-01 -5.188936709704052e-01 4.54592e-12 3.70937e-11 3 -4.781229623697315e-01 -4.781229623742861e-01 4.55458e-12 1.27707e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -4.186260108589596e-01 -4.186260108610781e-01 2.11853e-12 8.26711e-11 2 9.013231405714219e-01 9.013231405653106e-01 6.11133e-12 6.83496e-10 3 6.323189288605821e-01 6.323189288542791e-01 6.30296e-12 1.35320e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -2.510662175773516e-01 -2.510662175674888e-01 9.86283e-12 2.74582e-10 2 -5.076535333562858e-01 -5.076535333171148e-01 3.91710e-11 5.12478e-11 3 6.671841371630097e-01 6.671841372461270e-01 8.31173e-11 6.49799e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -7.050985767099888e-01 -7.050985766709362e-01 3.90525e-11 1.53166e-09 2 8.032110630116315e-01 8.032110630357008e-01 2.40693e-11 9.99518e-11 3 3.211980520766234e-01 3.211980520753802e-01 1.24317e-12 2.81993e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.522557145119833e+00 1.522557145185934e+00 6.61011e-11 5.20855e-09 * 2 -2.726938564854194e-01 -2.726938565543129e-01 6.88935e-11 1.45341e-10 3 -1.788644655248398e+00 -1.788644655235909e+00 1.24893e-11 4.42296e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 8.739821545403772e-01 8.739821545793196e-01 3.89424e-11 2.93658e-10 2 -1.064761524916354e-01 -1.064761524800075e-01 1.16279e-11 1.23275e-10 3 7.654026666697781e-01 7.654026666861324e-01 1.63544e-11 9.00460e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -2.311972371195584e-01 -2.311972371198782e-01 3.19800e-13 3.21527e-10 2 -8.959518975262232e-01 -8.959518975246545e-01 1.56863e-12 6.15819e-10 3 8.210500897049399e-01 8.210500897119140e-01 6.97409e-12 2.17837e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.147401796676888e+00 -1.147401796685477e+00 8.58935e-12 5.00773e-10 2 6.483225722911019e-02 6.483225725113562e-02 2.20254e-11 3.11957e-10 3 -8.138512191640818e-01 -8.138512191441890e-01 1.98928e-11 3.80135e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 8.505617748165032e-01 8.505617748214926e-01 4.98945e-12 4.43913e-09 * 2 -9.857250556902794e-01 -9.857250557158924e-01 2.56131e-11 1.22745e-09 3 3.195223015790999e-02 3.195223015596327e-02 1.94672e-12 8.19530e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.255655859225556e+00 -1.255655859187283e+00 3.82729e-11 1.04061e-09 2 2.919997520396516e-01 2.919997521304842e-01 9.08326e-11 1.02119e-09 3 -5.335577524261222e-01 -5.335577524408571e-01 1.47349e-11 2.64546e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -4.464929031354368e-01 -4.464929031204531e-01 1.49837e-11 5.14955e-10 2 -4.384586275755150e-01 -4.384586275636798e-01 1.18352e-11 6.75925e-11 3 3.818586333215837e-01 3.818586333451701e-01 2.35864e-11 1.03327e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.959785091790234e+00 1.959785091889815e+00 9.95812e-11 3.07990e-10 2 -7.122941752179341e-01 -7.122941752200774e-01 2.14329e-12 1.53207e-10 3 -1.045637546246794e+00 -1.045637546214436e+00 3.23575e-11 1.27142e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -1.801068857836453e-01 -1.801068858037900e-01 2.01448e-11 2.20004e-10 2 -2.956544313831906e-01 -2.956544313869744e-01 3.78381e-12 6.69815e-10 3 4.811994253478852e-01 4.811994252530076e-01 9.48776e-11 3.28062e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.033848136163934e-01 9.033848136131013e-01 3.29214e-12 1.37679e-11 2 8.952420696131261e-01 8.952420696152822e-01 2.15605e-12 8.28754e-11 3 -2.883219495329569e-02 -2.883219497203766e-02 1.87420e-11 4.43327e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -3.079807186896272e+00 -3.079807186948251e+00 5.19793e-11 3.09689e-10 2 1.189935197751156e+00 1.189935197654062e+00 9.70939e-11 4.33916e-10 3 -8.173858424956572e-01 -8.173858427302442e-01 2.34587e-10 8.66875e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -2.391334712489873e+00 -2.391334712495171e+00 5.29798e-12 2.59086e-10 2 -1.761084935583612e+00 -1.761084935550229e+00 3.33826e-11 3.18325e-10 3 8.504265170846662e-01 8.504265170893260e-01 4.65983e-12 4.01049e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 6.637878402267743e-01 6.637878402338458e-01 7.07157e-12 3.72252e-10 2 1.930105400271856e-01 1.930105400374988e-01 1.03133e-11 3.76343e-09 * 3 -8.415752285975187e-01 -8.415752285632576e-01 3.42610e-11 2.43149e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 8.078340374078845e-01 8.078340373688716e-01 3.90129e-11 3.65202e-10 2 -1.472119461574441e+00 -1.472119461653963e+00 7.95224e-11 2.15190e-10 3 -1.314707959020606e+00 -1.314707959025888e+00 5.28222e-12 6.44302e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.029171119947978e+00 2.029171119928321e+00 1.96567e-11 1.71628e-10 2 -3.499312642145712e-01 -3.499312642130363e-01 1.53488e-12 2.25391e-10 3 -2.462500797323577e+00 -2.462500797294808e+00 2.87690e-11 3.54071e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.115600321610696e-01 -6.115600321651601e-01 4.09051e-12 8.19668e-11 2 3.699260587856617e-01 3.699260587709083e-01 1.47534e-11 1.24586e-10 3 -3.593079105319825e-01 -3.593079105348682e-01 2.88569e-12 1.12131e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.391609462629718e+00 1.391609462687971e+00 5.82538e-11 9.98293e-11 2 2.764061312428306e+00 2.764061312358103e+00 7.02025e-11 2.16917e-08 * 3 3.032583048243487e+00 3.032583048204950e+00 3.85376e-11 3.21560e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 7.927522666315661e-01 7.927522666299939e-01 1.57219e-12 1.90995e-10 2 -7.751910631872434e-01 -7.751910631750923e-01 1.21511e-11 2.99909e-10 3 -1.266265955368364e+00 -1.266265955356208e+00 1.21561e-11 1.65330e-08 * ----------------------------------------------------------------------------------------------------- 26 Fe 1 2.664887420978367e-01 2.664887421427687e-01 4.49321e-11 2.58745e-10 2 -6.881318362560487e-01 -6.881318362617119e-01 5.66325e-12 2.48631e-10 3 -5.679606360104645e-01 -5.679606360033856e-01 7.07889e-12 1.06926e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 3.182914362764144e-01 3.182914363236382e-01 4.72237e-11 2.95351e-10 2 -2.502423160122434e+00 -2.502423160183496e+00 6.10618e-11 6.55688e-10 3 -4.608245327463042e-01 -4.608245327653754e-01 1.90711e-11 1.23194e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.425401536784218e+00 -1.425401536834123e+00 4.99056e-11 3.04160e-10 2 1.751051153778102e+00 1.751051153689271e+00 8.88309e-11 3.65501e-10 3 9.964767895750469e-01 9.964767895028128e-01 7.22341e-11 3.72093e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.942361039938197e+00 -1.942361039916867e+00 2.13305e-11 5.77552e-10 2 7.063143074407947e-01 7.063143074551798e-01 1.43850e-11 1.41036e-09 3 2.600003459840007e+00 2.600003459973207e+00 1.33199e-10 5.55866e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.245444447403081e-01 -5.245444447445361e-01 4.22795e-12 2.73862e-10 2 -2.969168511492860e-01 -2.969168511691346e-01 1.98486e-11 1.04831e-10 3 4.351670832640042e-01 4.351670832781842e-01 1.41799e-11 2.02849e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -7.810225907864584e-01 -7.810225907855411e-01 9.17266e-13 9.98428e-10 2 4.064624893692188e-01 4.064624893632455e-01 5.97328e-12 5.44856e-10 3 -5.447882256960902e-01 -5.447882257007964e-01 4.70624e-12 2.08181e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.714639902958804e+00 1.714639903015318e+00 5.65137e-11 3.04907e-10 2 5.435900920051064e-01 5.435900920226376e-01 1.75312e-11 3.70951e-10 3 -5.438754513876604e-01 -5.438754514500639e-01 6.24035e-11 2.22170e-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 = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 6.50036e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ti | a0 = 4.133002281188965 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 6.481859241066538e-01 6.481859241026109e-01 4.04288e-12 1.34465e-10 2 6.234380752654649e-01 6.234380752629163e-01 2.54863e-12 1.05215e-11 3 8.401756641721397e-01 8.401756641756567e-01 3.51696e-12 6.61917e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -8.015484887532437e-01 -8.015484887273606e-01 2.58831e-11 1.06680e-10 2 -3.267028760292510e-01 -3.267028760272540e-01 1.99701e-12 9.56024e-11 3 2.614574471755686e-01 2.614574472015034e-01 2.59348e-11 8.30581e-11 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -3.557923165987228e-01 -3.557923166016657e-01 2.94287e-12 1.13508e-10 2 6.192830238283090e-01 6.192830238448593e-01 1.65503e-11 4.91641e-10 3 -2.184057583862091e+00 -2.184057583834090e+00 2.80016e-11 8.37796e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -1.000326738725370e+00 -1.000326738710632e+00 1.47375e-11 2.02173e-10 2 -5.765905286161837e-01 -5.765905286291665e-01 1.29828e-11 1.02225e-10 3 -1.593850005238029e+00 -1.593850005233869e+00 4.16001e-12 1.67024e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.620684119750647e+00 -1.620684119720838e+00 2.98093e-11 4.43718e-10 2 -5.186210967817265e-01 -5.186210968058632e-01 2.41367e-11 4.34399e-11 3 -1.260030627551120e+00 -1.260030627560648e+00 9.52860e-12 2.16591e-10 ----------------------------------------------------------------------------------------------------- 6 Ti 1 2.083675314644825e-01 2.083675314780339e-01 1.35514e-11 3.78237e-11 2 6.055050722052592e-01 6.055050722013262e-01 3.93297e-12 1.46098e-10 3 -2.096110559112017e-01 -2.096110559126874e-01 1.48576e-12 7.34674e-11 ----------------------------------------------------------------------------------------------------- 7 Ti 1 6.746203776563718e-01 6.746203776460911e-01 1.02808e-11 8.06518e-11 2 2.124241385927726e-01 2.124241385943294e-01 1.55684e-12 1.16211e-10 3 1.192821449002002e+00 1.192821449006519e+00 4.51683e-12 5.71747e-11 ----------------------------------------------------------------------------------------------------- 8 Ti 1 7.274332040669103e-01 7.274332040138644e-01 5.30459e-11 3.49524e-10 2 -9.820524517750067e-01 -9.820524517825572e-01 7.55052e-12 8.01993e-11 3 3.839505373954781e-01 3.839505373768432e-01 1.86349e-11 5.54519e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -1.257256555933822e-01 -1.257256555516356e-01 4.17466e-11 1.80096e-10 2 -3.131860467639117e-01 -3.131860467546523e-01 9.25937e-12 8.56981e-11 3 -2.532310230328997e-01 -2.532310230269260e-01 5.97372e-12 1.10859e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 1.604016327965219e-01 1.604016327996472e-01 3.12528e-12 2.64043e-11 2 3.407764405224918e-01 3.407764405081951e-01 1.42967e-11 9.22145e-11 3 -5.996794391788537e-01 -5.996794391832737e-01 4.42002e-12 3.85381e-11 ----------------------------------------------------------------------------------------------------- 11 Ti 1 1.149900283848168e+00 1.149900283850995e+00 2.82707e-12 3.50147e-09 * 2 -1.151368680729532e+00 -1.151368680703768e+00 2.57649e-11 2.49887e-10 3 3.914712657943822e-01 3.914712657748204e-01 1.95619e-11 3.01530e-09 * ----------------------------------------------------------------------------------------------------- 12 Ti 1 -7.724568595406589e-01 -7.724568595429105e-01 2.25164e-12 4.26309e-11 2 1.026854534846340e+00 1.026854534851238e+00 4.89764e-12 5.73359e-11 3 -8.118706564876929e-02 -8.118706564850360e-02 2.65690e-13 1.05594e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -5.289318489888635e-01 -5.289318490085817e-01 1.97182e-11 1.21335e-10 2 -1.215719672747763e+00 -1.215719672711274e+00 3.64899e-11 7.26028e-11 3 6.080707688794766e-01 6.080707688913627e-01 1.18860e-11 8.69599e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 5.217533271323963e-01 5.217533271307306e-01 1.66567e-12 9.15165e-11 2 8.416690999168839e-01 8.416690999159990e-01 8.84848e-13 9.74079e-10 * 3 -4.667134075212071e-01 -4.667134075268206e-01 5.61345e-12 1.47308e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -5.704836550444157e-01 -5.704836550590608e-01 1.46452e-11 1.07843e-09 * 2 -9.144984136607355e-01 -9.144984136662809e-01 5.54545e-12 8.53930e-10 * 3 -1.354208913750481e+00 -1.354208913755572e+00 5.09148e-12 2.68896e-11 ----------------------------------------------------------------------------------------------------- 16 Ti 1 1.066486217480852e-01 1.066486217685042e-01 2.04190e-11 2.31687e-10 2 1.503519180186492e+00 1.503519180178718e+00 7.77356e-12 5.07061e-11 3 9.058109747612583e-01 9.058109747753387e-01 1.40804e-11 3.70604e-10 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -5.844924876402403e-01 -5.844924876575160e-01 1.72757e-11 3.09830e-10 2 -2.872051706723628e-01 -2.872051706560976e-01 1.62652e-11 9.84477e-11 3 4.205035790688385e-01 4.205035790684675e-01 3.70981e-13 1.98373e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 1.018892564515934e+00 1.018892564617822e+00 1.01888e-10 9.43170e-10 * 2 -4.104173131709805e-02 -4.104173133116100e-02 1.40630e-11 6.09012e-11 3 1.579530312734866e+00 1.579530312706331e+00 2.85356e-11 3.62354e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -5.430904389181845e-01 -5.430904389238608e-01 5.67624e-12 1.02277e-10 2 -6.826927145272149e-01 -6.826927145307652e-01 3.55027e-12 3.57547e-10 3 -3.534092919724822e-01 -3.534092919739539e-01 1.47171e-12 1.04919e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 2.517715438348340e-01 2.517715438020102e-01 3.28239e-11 1.95067e-10 2 -1.877883769435219e-01 -1.877883769076056e-01 3.59162e-11 4.11383e-10 3 -4.264447598392334e-01 -4.264447598461876e-01 6.95427e-12 9.87371e-11 ----------------------------------------------------------------------------------------------------- 21 Ti 1 1.305793496747791e+00 1.305793496717269e+00 3.05216e-11 1.12838e-10 2 6.382452084909777e-01 6.382452084968766e-01 5.89895e-12 1.31802e-10 3 1.963838046691895e+00 1.963838046660334e+00 3.15603e-11 3.52565e-09 * ----------------------------------------------------------------------------------------------------- 22 Ti 1 -7.425425902262416e-01 -7.425425901879329e-01 3.83087e-11 2.06364e-11 2 -4.741721620163315e-01 -4.741721620281918e-01 1.18603e-11 3.33892e-10 3 7.910969301253225e-01 7.910969301291776e-01 3.85514e-12 4.95164e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -8.667525784593944e-01 -8.667525784265873e-01 3.28071e-11 5.91389e-10 2 3.937288571382133e-01 3.937288571310831e-01 7.13013e-12 8.71106e-11 3 -4.264814175088758e-01 -4.264814175033999e-01 5.47595e-12 9.32358e-11 ----------------------------------------------------------------------------------------------------- 24 Ti 1 1.389666460144090e+00 1.389666460145788e+00 1.69775e-12 1.98817e-09 * 2 9.375801508828426e-01 9.375801508883060e-01 5.46341e-12 5.40252e-10 3 -8.635682800276364e-01 -8.635682800596898e-01 3.20534e-11 1.30520e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -8.559719298596775e-01 -8.559719298645629e-01 4.88543e-12 1.21875e-10 2 5.539094530338643e-01 5.539094530216166e-01 1.22476e-11 2.36949e-10 3 2.647217552076363e-01 2.647217551650852e-01 4.25511e-11 4.08032e-09 * ----------------------------------------------------------------------------------------------------- 26 Ti 1 -1.389512453386617e+00 -1.389512453363093e+00 2.35238e-11 1.43665e-10 2 -9.933460422676534e-01 -9.933460422988192e-01 3.11657e-11 2.27016e-09 * 3 -4.282152758046301e-01 -4.282152757639597e-01 4.06704e-11 2.04810e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 3.942296506288389e-01 3.942296506444435e-01 1.56047e-11 1.85610e-09 * 2 7.289313709706140e-01 7.289313709557537e-01 1.48603e-11 1.16799e-10 3 -5.191793202231020e-01 -5.191793202198198e-01 3.28215e-12 1.30421e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 2.371280478889529e-01 2.371280478973828e-01 8.42987e-12 5.80862e-11 2 -2.841949316904813e-01 -2.841949316607645e-01 2.97167e-11 9.73928e-11 3 -2.416399480665788e-01 -2.416399479861931e-01 8.03857e-11 2.47815e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 1.523474949888473e+00 1.523474949893410e+00 4.93694e-12 1.83652e-10 2 -4.814859286755350e-01 -4.814859286758507e-01 3.15747e-13 7.78135e-11 3 1.863888754535120e-01 1.863888754325084e-01 2.10036e-11 9.69356e-11 ----------------------------------------------------------------------------------------------------- 30 Ti 1 7.406151323871249e-03 7.406151353213090e-03 2.93418e-11 5.13446e-11 2 6.274152679175217e-01 6.274152679140337e-01 3.48799e-12 1.03095e-10 3 1.225500370968152e+00 1.225500370988482e+00 2.03295e-11 8.85143e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -5.655071306532536e-01 -5.655071306570386e-01 3.78497e-12 4.39124e-11 2 4.404667912142524e-02 4.404667911663393e-02 4.79131e-12 3.67396e-11 3 -5.797697919794041e-01 -5.797697919676843e-01 1.17198e-11 7.86893e-11 ----------------------------------------------------------------------------------------------------- 32 Ti 1 9.981455243465377e-01 9.981455243467167e-01 1.78968e-13 1.02785e-10 2 -2.666597277051622e-01 -2.666597277095000e-01 4.33781e-12 6.11957e-11 3 8.259392296860664e-01 8.259392296814044e-01 4.66194e-12 1.02326e-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 = 1: |F_model - F_numer| error = ----------------------- = 3.96182e-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 = C Fe Ti | a0 = 3.534374248282802 | (Configuration in file "config-CFeTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 8.554307271642189e-01 8.554307271653260e-01 1.10711e-12 4.16700e-11 2 7.551150262283600e-01 7.551150262277051e-01 6.54921e-13 5.01865e-11 3 2.095936835591856e+00 2.095936835611634e+00 1.97780e-11 1.73431e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 -3.617409246007449e+00 -3.617409245934836e+00 7.26130e-11 1.21471e-10 2 1.800503501529207e+00 1.800503501525500e+00 3.70659e-12 1.76861e-10 3 -1.512810938626051e-01 -1.512810938524211e-01 1.01840e-11 8.35466e-11 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -2.523075958458032e+00 -2.523075958489196e+00 3.11644e-11 1.05674e-10 2 -3.724590450711329e+00 -3.724590450740613e+00 2.92837e-11 2.16409e-10 3 -3.763773818022878e+00 -3.763773817967367e+00 5.55112e-11 3.24528e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -2.189601059908595e+00 -2.189601059922172e+00 1.35767e-11 1.32179e-10 2 9.494967934633773e-01 9.494967935038435e-01 4.04662e-11 2.77898e-10 3 -2.129540521680195e+00 -2.129540521699302e+00 1.91069e-11 1.85153e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -2.156260575448052e-01 -2.156260575061152e-01 3.86900e-11 3.32464e-10 2 -1.695518011979378e+00 -1.695518012008058e+00 2.86804e-11 6.70981e-11 3 -4.702615422321197e-01 -4.702615421871451e-01 4.49746e-11 4.12809e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 1.205059213990530e+00 1.205059213956574e+00 3.39564e-11 2.31737e-11 2 1.235127064448111e+00 1.235127064459130e+00 1.10187e-11 2.67073e-10 3 6.631246184698000e-01 6.631246184684171e-01 1.38289e-12 2.82140e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.159738522091839e-01 -2.159738522152268e-01 6.04289e-12 1.03480e-10 2 -3.005370378512034e-01 -3.005370378574266e-01 6.22313e-12 5.40714e-11 3 1.733765599232664e+00 1.733765599232519e+00 1.44995e-13 1.10442e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 1.636966282612570e+00 1.636966282626487e+00 1.39171e-11 1.04333e-10 2 2.505522980483136e+00 2.505522980442760e+00 4.03757e-11 2.13071e-10 3 3.522334392803534e+00 3.522334392750378e+00 5.31561e-11 7.59148e-09 * ----------------------------------------------------------------------------------------------------- 9 Ti 1 -3.486647907705551e-02 -3.486647908077735e-02 3.72184e-12 4.02593e-11 2 -3.364986037550050e+00 -3.364986037536869e+00 1.31806e-11 5.35905e-11 3 -1.931704404023939e+00 -1.931704404030469e+00 6.52944e-12 1.64093e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 3.852887037471688e+00 3.852887037554308e+00 8.26197e-11 2.65064e-10 2 8.918392489514912e-02 8.918392488105334e-02 1.40958e-11 2.89979e-09 * 3 -1.099888506990867e+00 -1.099888506983446e+00 7.42051e-12 2.30037e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.994322712150200e-01 -4.994322712142112e-01 8.08742e-13 3.73638e-10 2 1.478366155591210e+00 1.478366155526134e+00 6.50762e-11 9.23395e-11 3 -5.943331801737131e+00 -5.943331801742707e+00 5.57510e-12 8.59872e-11 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -1.267792900275085e+00 -1.267792900262967e+00 1.21176e-11 4.00590e-10 2 1.193707682673174e+00 1.193707682675428e+00 2.25375e-12 6.76856e-11 3 3.646341494612964e+00 3.646341494620092e+00 7.12808e-12 1.76472e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 -4.034503274206231e-01 -4.034503274071357e-01 1.34875e-11 2.54874e-10 2 4.059427571633941e+00 4.059427571565237e+00 6.87033e-11 1.75665e-10 3 7.107135147264857e-01 7.107135147099864e-01 1.64992e-11 6.11088e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -1.718013710751984e+00 -1.718013710748046e+00 3.93818e-12 1.34361e-11 2 -1.268638571448537e+00 -1.268638571435331e+00 1.32057e-11 1.57674e-12 3 9.151294710707200e-01 9.151294710459442e-01 2.47757e-11 3.28278e-10 ----------------------------------------------------------------------------------------------------- 15 Ti 1 8.640340699620217e-01 8.640340699445179e-01 1.75038e-11 6.51259e-11 2 9.006504524567062e-01 9.006504524497422e-01 6.96398e-12 4.09849e-10 3 -4.745617701404496e+00 -4.745617701277925e+00 1.26572e-10 7.36381e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 1.559890336775614e-01 1.559890337065961e-01 2.90347e-11 7.11179e-10 2 1.058371521907604e+00 1.058371521882021e+00 2.55838e-11 2.34218e-10 3 -1.153040668969497e+00 -1.153040669063396e+00 9.38984e-11 2.76071e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 1.639182784509584e+00 1.639182784507559e+00 2.02505e-12 8.29730e-11 2 6.730511205648212e-01 6.730511205304085e-01 3.44127e-11 2.01382e-10 3 3.104139799691347e-01 3.104139799498314e-01 1.93032e-11 3.05211e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -4.883743659959586e+00 -4.883743660031093e+00 7.15072e-11 3.57390e-10 2 -3.137104400242257e+00 -3.137104400279270e+00 3.70122e-11 5.92568e-10 3 5.780111857800628e+00 5.780111857731093e+00 6.95346e-11 3.28589e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.960730776799605e-02 -1.960730749202553e-02 2.75971e-10 1.86305e-10 2 1.525896632852143e+00 1.525896632963816e+00 1.11673e-10 6.72035e-10 3 2.292646204505703e+00 2.292646204533256e+00 2.75531e-11 1.36472e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 9.979031917462478e-01 9.979031917271228e-01 1.91249e-11 5.34295e-11 2 -5.368975836775616e-01 -5.368975836796438e-01 2.08222e-12 1.66666e-10 3 -1.732893134294167e+00 -1.732893134282474e+00 1.16929e-11 6.81111e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 3.716222402698427e+00 3.716222402705746e+00 7.31903e-12 3.00048e-10 2 -1.786293069292005e+00 -1.786293069288976e+00 3.02913e-12 2.70076e-10 3 -3.207109375251870e+00 -3.207109375241553e+00 1.03166e-11 2.23034e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.626484851419022e+00 1.626484851497412e+00 7.83893e-11 2.72305e-10 2 -4.478560258217676e+00 -4.478560258243188e+00 2.55120e-11 2.85460e-10 3 6.724197940909986e-02 6.724197943801224e-02 2.89124e-11 1.47669e-09 * ----------------------------------------------------------------------------------------------------- 23 Ti 1 1.691968929712352e-01 1.691968929657771e-01 5.45808e-12 6.61902e-11 2 5.771490653637800e-01 5.771490653832665e-01 1.94865e-11 2.14114e-11 3 1.648220488759832e+00 1.648220488780500e+00 2.06686e-11 1.38862e-09 * ----------------------------------------------------------------------------------------------------- 24 C 1 -2.083747876344375e-01 -2.083747877293705e-01 9.49331e-11 4.51810e-10 2 1.311981674936415e+00 1.311981674935485e+00 9.30589e-13 4.54234e-10 3 -1.529677528899213e+00 -1.529677528884960e+00 1.42528e-11 1.95044e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -4.498741106719003e-01 -4.498741107456123e-01 7.37121e-11 1.71308e-09 * 2 -1.646171927601809e+00 -1.646171927661348e+00 5.95393e-11 3.81193e-10 3 -7.637273890413068e-01 -7.637273889633442e-01 7.79625e-11 4.97384e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 1.568060113668747e+00 1.568060113656069e+00 1.26785e-11 4.19577e-10 2 1.586142916988290e+00 1.586142916987441e+00 8.49321e-13 5.63064e-10 3 -6.610634078928688e-01 -6.610634077808353e-01 1.12033e-10 2.21084e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 3.351548084389563e-02 3.351548085707007e-02 1.31744e-11 5.44382e-10 2 3.153258422046294e-01 3.153258422382870e-01 3.36576e-11 4.77783e-10 3 1.915643221422020e+00 1.915643221390130e+00 3.18896e-11 3.37024e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.861194279581884e-01 -1.861194279528466e-01 5.34181e-12 1.82535e-09 * 2 1.700511336681205e-01 1.700511337138353e-01 4.57148e-11 2.49082e-10 3 7.374615793726977e-01 7.374615793806073e-01 7.90956e-12 1.15996e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 6.071151441588878e-01 6.071151441621727e-01 3.28493e-12 9.19038e-10 2 3.770037203007954e+00 3.770037203009404e+00 1.45040e-12 1.78925e-10 3 -7.972259430394549e-02 -7.972259430623002e-02 2.28453e-12 7.46238e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 -8.111861251485577e-01 -8.111861252165551e-01 6.79974e-11 1.28209e-09 2 -2.319197896052840e+00 -2.319197896089908e+00 3.70686e-11 8.49610e-10 3 -8.696870321082953e-01 -8.696870320885192e-01 1.97762e-11 1.54056e-09 * ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.557188161185919e+00 1.557188161175321e+00 1.05980e-11 9.45450e-11 2 1.229776058332366e+00 1.229776058353886e+00 2.15201e-11 5.91587e-11 3 4.955470503163948e+00 4.955470503218724e+00 5.47757e-11 4.21600e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 -1.241088106072060e+00 -1.241088106061209e+00 1.08504e-11 7.79898e-11 2 -2.926389078603846e+00 -2.926389078622724e+00 1.88787e-11 3.26540e-10 3 -7.622352201956938e-01 -7.622352202038919e-01 8.19811e-12 1.08227e-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 = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 1.40749e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.40749e-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 1.40749e-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.