!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 Supported species : Al Co Ni 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 = 4.073718070983887 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.027151218386357e-01 1.027151216325330e-01 2.06103e-10 1.49736e-09 2 -6.128749411700991e-02 -6.128749430931009e-02 1.92300e-10 4.19093e-10 3 -2.572200290432590e-01 -2.572200299867663e-01 9.43507e-10 1.76950e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -5.773947419136721e-01 -5.773947439730752e-01 2.05940e-09 3.31785e-09 2 1.016868361786079e+00 1.016868363655057e+00 1.86898e-09 3.96072e-10 3 -1.504431178193736e-01 -1.504431186469265e-01 8.27553e-10 5.73092e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.524948159195128e-01 2.524948149163602e-01 1.00315e-09 2.68449e-09 2 -2.231968160245404e-01 -2.231968161217518e-01 9.72114e-11 6.20531e-10 3 6.867892434487827e-01 6.867892445074681e-01 1.05869e-09 3.94313e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 1.178488473818117e-01 1.178488487912483e-01 1.40944e-09 7.98839e-09 2 5.171073544208467e-01 5.171073537657931e-01 6.55054e-10 2.37572e-09 3 4.459634982572239e-01 4.459634982249567e-01 3.22672e-11 1.15484e-08 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.792369956425743e-01 7.792373907238468e-01 3.95081e-07 1.85017e-08 2 -4.336417802826201e-01 -4.336417753555264e-01 4.92709e-09 1.05367e-08 3 1.351130938361621e-01 1.351130917887237e-01 2.04744e-09 2.21025e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.867560726218018e-01 -3.867560716486785e-01 9.73123e-10 4.20963e-08 2 3.014556730767128e-01 3.014556671023462e-01 5.97437e-09 2.25220e-08 3 2.982029886281123e-01 2.982029890593624e-01 4.31250e-10 6.62741e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.703666862084604e-01 2.703666885994881e-01 2.39103e-09 7.38809e-10 2 -1.425917703692074e+00 -1.425917692519448e+00 1.11726e-08 1.45414e-09 3 -1.596949258823857e+00 -1.596949258774438e+00 4.94185e-11 3.46650e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.174124402513525e+00 -1.174124403483928e+00 9.70403e-10 1.50568e-09 2 -7.216549972980341e-01 -7.216549955038217e-01 1.79421e-09 2.52852e-09 3 -2.033438848294698e-01 -2.033438836145155e-01 1.21495e-09 8.79344e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 1.318805218491613e-03 1.318807330867324e-03 2.11238e-09 7.91013e-10 2 -7.064159914871129e-01 -7.064159928818841e-01 1.39477e-09 1.56299e-09 3 -6.346419436464377e-01 -6.346419431838911e-01 4.62547e-10 3.55488e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.425063776818961e-01 -5.425063772234415e-01 4.58455e-10 2.22620e-09 2 4.876506712120165e-01 4.876506722034597e-01 9.91443e-10 3.21559e-09 3 -7.443770745879935e-01 -7.443770752187271e-01 6.30734e-10 7.29321e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.538679741731415e-01 -4.538679734044188e-01 7.68723e-10 6.20743e-09 2 -9.362025115191017e-01 -9.362025119636347e-01 4.44533e-10 6.08240e-08 * 3 1.064566266428361e+00 1.064566266725785e+00 2.97424e-10 5.39233e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.310952771045278e-01 2.310952780425314e-01 9.38004e-10 3.46327e-09 2 6.231739777621664e-01 6.231739783136860e-01 5.51520e-10 2.30221e-09 3 4.308238929845242e-01 4.308238925791641e-01 4.05360e-10 8.52196e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -4.678902480749870e-01 -4.678902478292805e-01 2.45707e-10 1.10239e-08 2 -1.058171492210806e+00 -1.058171491530088e+00 6.80718e-10 5.15254e-08 * 3 -2.387523166707690e+00 -2.387523167010092e+00 3.02402e-10 2.76885e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -4.539014603289209e-02 -4.539014620359737e-02 1.70705e-10 6.74644e-10 2 2.389280870387971e-01 2.389280871818704e-01 1.43073e-10 5.27253e-09 3 8.665937234735573e-02 8.665937224406686e-02 1.03289e-10 3.36689e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.049957646340113e+00 2.049957643194309e+00 3.14580e-09 1.45081e-09 2 -8.582234794557027e-01 -8.582234794569488e-01 1.24611e-12 9.83712e-09 3 5.035653286493726e-01 5.035653307619674e-01 2.11259e-09 4.87938e-08 * ----------------------------------------------------------------------------------------------------- 16 Al 1 3.491690338811821e-01 3.491690318911609e-01 1.99002e-09 3.69598e-09 2 1.667116272125250e+00 1.667116272660321e+00 5.35072e-10 3.46365e-09 3 8.457459825587381e-01 8.457459843983727e-01 1.83963e-09 2.99575e-08 ----------------------------------------------------------------------------------------------------- 17 Al 1 -8.870775163911421e-02 -8.870775193428185e-02 2.95168e-10 7.67420e-09 2 -2.892538075558901e-01 -2.892538068756048e-01 6.80285e-10 8.12613e-07 * 3 -5.362474209451471e-01 -5.362474258538129e-01 4.90867e-09 4.37057e-08 * ----------------------------------------------------------------------------------------------------- 18 Al 1 3.632048011367506e-01 3.632048016201644e-01 4.83414e-10 1.56386e-08 2 8.390813804546280e-01 8.390813820840707e-01 1.62944e-09 6.79035e-09 3 -5.493935954351158e-01 -5.493935953724742e-01 6.26416e-11 5.85330e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.595056685971281e-01 1.595056687640365e-01 1.66908e-10 2.06196e-09 2 -4.160564247014240e-01 -4.160564252535907e-01 5.52167e-10 1.80431e-09 3 -6.035323784594428e-02 -6.035323836877309e-02 5.22829e-10 7.65794e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.254900466613762e-01 1.254900465759520e-01 8.54242e-11 2.87610e-09 2 7.844938564491274e-01 7.844938477706832e-01 8.67844e-09 6.67281e-09 3 8.122578361035360e-02 8.122578554602745e-02 1.93567e-09 2.65417e-08 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.054153868919970e+00 -1.054153868681435e+00 2.38535e-10 1.47471e-08 2 -1.984573919646584e-01 -1.984573938768071e-01 1.91215e-09 6.55443e-09 3 3.004145726509946e-01 3.004145729996901e-01 3.48696e-10 9.80083e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 5.079507122305372e-01 5.079507123967512e-01 1.66214e-10 5.67725e-09 2 1.782693252222837e+00 1.782693252701572e+00 4.78734e-10 1.60860e-07 * 3 1.334517057485543e+00 1.334517062831261e+00 5.34572e-09 6.33707e-08 * ----------------------------------------------------------------------------------------------------- 23 Al 1 -2.433649986445941e-01 -2.433650065201372e-01 7.87554e-09 9.30297e-09 2 2.702908984098656e-01 2.702908976263554e-01 7.83510e-10 1.00532e-08 3 -5.334367097786276e-03 -5.334352870783849e-03 1.42270e-08 1.08261e-08 ----------------------------------------------------------------------------------------------------- 24 Al 1 4.860228614765000e-01 4.860228604254642e-01 1.05104e-09 8.58498e-08 * 2 5.705617711735502e-01 5.705617724180506e-01 1.24450e-09 4.79696e-09 3 -7.747979412366840e-02 -7.747979320004256e-02 9.23626e-10 1.42808e-08 ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.338948501059812e-01 -2.338948508283145e-01 7.22333e-10 9.95199e-09 2 -7.148814558086961e-01 -7.148814568214259e-01 1.01273e-09 2.53098e-08 3 3.803184093219597e-01 3.803184107155468e-01 1.39359e-09 2.42416e-08 ----------------------------------------------------------------------------------------------------- 26 Al 1 -9.243697640744564e-01 -9.243697646426066e-01 5.68150e-10 7.27141e-09 2 7.830835661236378e-01 7.830835669771039e-01 8.53466e-10 7.59412e-09 3 -1.161074284286488e+00 -1.161074284829309e+00 5.42821e-10 2.47467e-08 ----------------------------------------------------------------------------------------------------- 27 Al 1 7.807509563190201e-01 7.807509748715604e-01 1.85525e-08 1.25236e-08 2 -2.116832000319853e+00 -2.116832019004406e+00 1.86846e-08 1.99380e-08 3 3.150902609613518e-01 3.150902588582479e-01 2.10310e-09 4.45916e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.438111574797935e-01 -9.438111694685937e-01 1.19888e-08 1.20675e-08 2 8.349154697044275e-01 8.349154939541871e-01 2.42498e-08 2.67342e-08 3 -2.252416169658565e-01 -2.252416172271166e-01 2.61260e-10 4.26356e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.255253954446487e-01 -6.255253946922826e-01 7.52366e-10 6.72755e-09 2 -9.633141401905729e-01 -9.633141412270866e-01 1.03651e-09 2.58119e-09 3 2.791253637854144e-01 2.791253602673959e-01 3.51802e-09 1.34078e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -6.463199597672911e-02 -6.463199657784731e-02 6.01118e-10 6.47600e-09 2 4.713448099694201e-01 4.713448038624563e-01 6.10696e-09 2.50100e-07 * 3 4.134733231544051e-01 4.134733398326491e-01 1.66782e-08 2.22740e-08 ----------------------------------------------------------------------------------------------------- 31 Al 1 4.028159475398028e-01 4.028159515437484e-01 4.00395e-09 3.11045e-09 2 -6.882924785052258e-01 -6.882924646715438e-01 1.38337e-08 3.51751e-09 3 1.409759118588342e-01 1.409758977565889e-01 1.41022e-08 1.17138e-08 ----------------------------------------------------------------------------------------------------- 32 Al 1 8.464455218007767e-01 8.464455238171898e-01 2.01641e-09 3.77695e-09 2 6.230345632039604e-01 6.230345629245516e-01 2.79409e-10 1.30795e-09 3 8.470524421905984e-01 8.470524416247596e-01 5.65839e-10 1.67619e-08 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 2.66705e-06 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 = Co | a0 = 3.966183662414551 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 3.283595620008812e-01 -9.648462092220385e-02 4.24844e-01 7.51824e-06 * 2 3.174512164330145e-01 -1.488779923763506e-02 3.32339e-01 7.84619e-09 3 9.838713001854152e-02 -1.369743241010529e-01 2.35361e-01 1.05044e-05 * ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.284188288061358e+00 -9.679045088083512e-01 3.16284e-01 1.52283e-09 2 2.356730130527133e+00 2.289830468552386e+00 6.68997e-02 2.69110e-07 3 -1.950186189138868e+00 -1.815883132854779e+00 1.34303e-01 6.22437e-08 ----------------------------------------------------------------------------------------------------- 3 Co 1 2.688504187981947e+00 2.558254242739457e+00 1.30250e-01 4.07841e-07 2 -1.209187685490848e+00 -1.210369293386701e+00 1.18161e-03 4.31501e-08 3 -8.838913058569089e-01 -8.607763291659264e-01 2.31150e-02 2.46366e-07 ----------------------------------------------------------------------------------------------------- 4 Co 1 -2.678183346007233e+00 -2.597957002951479e+00 8.02263e-02 4.00532e-07 2 2.319184587478299e+00 2.369960716093558e+00 5.07761e-02 1.48760e-07 3 -3.491647552145880e+00 -3.109982488063637e+00 3.81665e-01 2.50614e-07 ----------------------------------------------------------------------------------------------------- 5 Co 1 1.483277117696576e+00 1.920667729398197e+00 4.37391e-01 2.12053e-08 2 -1.376613439816715e+00 -1.348852330812892e+00 2.77611e-02 1.80874e-07 3 3.702838200396051e-01 3.047997059879200e-01 6.54841e-02 9.08670e-08 ----------------------------------------------------------------------------------------------------- 6 Co 1 1.313305390164973e+00 1.335273796977247e+00 2.19684e-02 9.89312e-09 2 -7.963434059991550e-01 -1.128267554488103e+00 3.31924e-01 4.93378e-09 3 -1.416043846605942e+00 -1.613208860807750e+00 1.97165e-01 2.96182e-07 ----------------------------------------------------------------------------------------------------- 7 Co 1 9.579714606108722e-01 7.247294615846562e-01 2.33242e-01 1.86274e-08 2 -6.006708484015558e-01 -5.940179501716182e-01 6.65290e-03 4.50780e-09 3 -7.133398029601196e-03 2.420546216131644e-01 2.49188e-01 5.63609e-08 ----------------------------------------------------------------------------------------------------- 8 Co 1 -1.602569224810588e+00 -1.537798201307635e+00 6.47710e-02 4.43112e-07 2 -2.406532106721453e+00 -2.391584234252440e+00 1.49479e-02 3.99429e-07 3 3.186432429129185e+00 3.156732803500006e+00 2.96996e-02 7.38784e-07 ----------------------------------------------------------------------------------------------------- 9 Co 1 -1.312549727699178e+00 -1.322673888140015e+00 1.01242e-02 1.17221e-07 2 -3.054744551657811e-01 4.560460392051612e-02 3.51079e-01 8.57246e-09 3 -1.022329992939099e+00 -9.893509161918500e-01 3.29791e-02 5.35477e-08 ----------------------------------------------------------------------------------------------------- 10 Co 1 1.446027061690805e+00 9.205653162006120e-01 5.25462e-01 3.33852e-07 2 -2.173154407368430e-01 -1.844412203084958e-01 3.28742e-02 1.38063e-07 3 4.904916241293800e-01 4.575192727123472e-01 3.29724e-02 1.06109e-08 ----------------------------------------------------------------------------------------------------- 11 Co 1 2.246603030893387e+00 2.321882734611875e+00 7.52797e-02 1.35322e-08 2 1.533491620356452e+00 1.453399328200468e+00 8.00923e-02 9.04888e-08 3 1.010775908898282e+00 8.710294452206724e-01 1.39746e-01 1.67622e-08 ----------------------------------------------------------------------------------------------------- 12 Co 1 -3.674467639465097e-01 -3.435235397199107e-01 2.39232e-02 1.82390e-07 2 1.277310878771261e+00 1.279409428688278e+00 2.09855e-03 8.25526e-07 3 5.325064244770951e-01 2.108239973997064e-01 3.21682e-01 1.60017e-06 * ----------------------------------------------------------------------------------------------------- 13 Co 1 -2.474655127349811e+00 -2.160939648453609e+00 3.13715e-01 3.64536e-07 2 1.887732946336034e+00 1.895899822572024e+00 8.16688e-03 1.65695e-08 3 -2.001449392316702e+00 -1.870513111352764e+00 1.30936e-01 7.14470e-07 ----------------------------------------------------------------------------------------------------- 14 Co 1 1.904534701738776e+00 1.553237522300326e+00 3.51297e-01 3.05229e-09 2 1.060583464682845e+00 1.003059902175658e+00 5.75236e-02 4.67797e-09 3 -1.828566939310147e+00 -1.300265234156303e+00 5.28302e-01 3.45400e-09 ----------------------------------------------------------------------------------------------------- 15 Co 1 7.707563624652070e-01 8.051493989101457e-01 3.43930e-02 3.40851e-08 2 1.465912182158374e-01 3.733420048110698e-01 2.26751e-01 3.44856e-08 3 -4.316883462290134e-01 -2.679865643511350e-01 1.63702e-01 1.69161e-07 ----------------------------------------------------------------------------------------------------- 16 Co 1 -4.490709892250354e-01 -1.800581712733375e-01 2.69013e-01 4.56906e-09 2 -9.543115388172666e-01 -9.833606793657456e-01 2.90491e-02 5.83475e-08 3 3.874595858472857e-01 -1.845892839178639e-01 5.72049e-01 4.10296e-08 ----------------------------------------------------------------------------------------------------- 17 Co 1 -1.411135845996665e+00 -1.476214411722910e+00 6.50786e-02 2.34821e-07 2 -4.188124893002725e+00 -4.168391523657821e+00 1.97334e-02 1.24287e-06 * 3 2.500331337437153e+00 2.558452354120057e+00 5.81210e-02 6.27883e-08 ----------------------------------------------------------------------------------------------------- 18 Co 1 3.482416271271322e+00 3.418561208984618e+00 6.38551e-02 7.80404e-09 2 -1.158899898580719e+00 -8.309879051613982e-01 3.27912e-01 4.30569e-08 3 -8.120203563299349e-01 -8.120422841505869e-01 2.19278e-05 2.87145e-07 ----------------------------------------------------------------------------------------------------- 19 Co 1 5.010296025249102e-01 4.038169438712778e-01 9.72127e-02 1.69359e-07 2 -7.352389758115233e-02 -2.335589063418579e-01 1.60035e-01 3.49651e-07 3 2.007995527268345e-01 2.731089506410224e-01 7.23094e-02 1.08654e-07 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.917340160604102e+00 -1.954514849095311e+00 3.71747e-02 1.55529e-08 2 1.449190758755560e+00 1.307096084624377e+00 1.42095e-01 4.58248e-07 3 1.518728852535627e+00 1.507950353593387e+00 1.07785e-02 1.40934e-07 ----------------------------------------------------------------------------------------------------- 21 Co 1 1.653558181056767e+00 1.449325855890137e+00 2.04232e-01 3.07169e-07 2 -3.365982349299640e-01 -3.051150241045201e-01 3.14832e-02 3.94494e-09 3 6.328684001923954e-01 3.708795648213591e-01 2.61989e-01 5.23938e-08 ----------------------------------------------------------------------------------------------------- 22 Co 1 1.996856300256425e+00 1.970685928598052e+00 2.61704e-02 1.75107e-08 2 -2.490685968628288e+00 -2.095776152626063e+00 3.94910e-01 5.62743e-08 3 -1.842793590254235e+00 -1.700702471334480e+00 1.42091e-01 6.30434e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 2.272049925584092e-02 -2.434650132232747e-02 4.70670e-02 2.27932e-08 2 2.310124995944721e-01 1.257795168623008e-02 2.18435e-01 9.93504e-09 3 9.820138480092068e-02 -1.100766749684612e-01 2.08278e-01 1.20552e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 -1.147676041342901e+00 -1.003214183150483e+00 1.44462e-01 2.40696e-08 2 -2.792943528078975e+00 -2.511770549201337e+00 2.81173e-01 2.62588e-08 3 2.526980814322929e+00 2.416906970241514e+00 1.10074e-01 7.71969e-08 ----------------------------------------------------------------------------------------------------- 25 Co 1 -2.244431067288679e+00 -2.162656087298998e+00 8.17750e-02 3.69434e-07 2 1.909470490452327e+00 1.692016468360402e+00 2.17454e-01 6.29599e-08 3 1.695803350619176e+00 1.611563349415495e+00 8.42400e-02 8.72356e-07 ----------------------------------------------------------------------------------------------------- 26 Co 1 -1.769649182203802e+00 -1.583112739910129e+00 1.86536e-01 3.90866e-07 2 -1.317641546350580e-01 -1.208595389815700e-01 1.09046e-02 4.05978e-08 3 8.082612944456086e-01 5.255867722773052e-01 2.82675e-01 1.88960e-07 ----------------------------------------------------------------------------------------------------- 27 Co 1 -1.265383389180319e+00 -1.236392682454729e+00 2.89907e-02 9.68555e-08 2 1.415732810632400e+00 1.168871677921077e+00 2.46861e-01 4.48098e-08 3 2.321565304892671e+00 2.291576583839220e+00 2.99887e-02 2.28254e-07 ----------------------------------------------------------------------------------------------------- 28 Co 1 2.662407424257930e-01 3.841931882578462e-02 2.27821e-01 2.54265e-08 2 -1.091617929410935e-01 3.821857651825449e-02 1.47380e-01 2.69729e-08 3 -7.410153113691250e-01 -2.389420619960645e-01 5.02073e-01 2.30041e-08 ----------------------------------------------------------------------------------------------------- 29 Co 1 -1.950635854909149e+00 -1.774198786858433e+00 1.76437e-01 2.34423e-09 2 1.758544820537595e+00 1.385926662424670e+00 3.72618e-01 1.16784e-07 3 -2.437989724242804e+00 -2.785506923277155e+00 3.47517e-01 2.44560e-07 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.713434275995507e-02 6.684688989174382e-02 1.43981e-01 2.03832e-08 2 1.703743666960458e+00 1.677994799673613e+00 2.57489e-02 5.26320e-08 3 -1.526601135364797e+00 -1.501343902376809e+00 2.52572e-02 2.21934e-08 ----------------------------------------------------------------------------------------------------- 31 Co 1 5.042426286655211e-01 6.922467295784502e-01 1.88004e-01 1.42562e-07 2 3.913321388588286e-01 3.092202410034214e-01 8.21119e-02 3.71144e-08 3 2.620669794212757e+00 2.602369979473668e+00 1.82998e-02 2.21409e-08 ----------------------------------------------------------------------------------------------------- 32 Co 1 3.856462506852811e-01 2.423249502714238e-01 1.43321e-01 6.96258e-08 2 -6.099519590649235e-01 -1.801938538120655e-01 4.29758e-01 6.28706e-08 3 -6.071899285923895e-01 -1.032054514835294e-01 5.03984e-01 7.29632e-08 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 2.23229e+01 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 = Ni | a0 = 6.400108337402344 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -5.449914847945391e-01 1.394247585224503e-01 6.84416e-01 1.24608e-09 2 -1.056549173472171e+00 9.407168374005451e-02 1.15062e+00 1.77025e-09 3 -9.747139400554499e-01 8.107465687300588e-02 1.05579e+00 8.94984e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 1.068283516768442e+00 -3.793102237911938e-01 1.44759e+00 1.99390e-09 2 1.150286894131366e+00 -3.395969605551693e-01 1.48988e+00 2.00125e-09 3 -2.558888874988010e+00 2.093923271879616e-01 2.76828e+00 2.25230e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.435526915092247e+00 -5.098990819610532e-01 1.94543e+00 7.51790e-09 2 -2.611112091150085e+00 -1.164670823575881e-01 2.49465e+00 3.05752e-09 3 3.304785367631789e-01 -3.253597185804316e-01 6.55838e-01 3.03153e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.394358244337546e+00 -1.323094698943267e-01 1.26205e+00 3.12159e-09 2 4.255036606906095e-01 8.004802679242196e-02 3.45456e-01 6.58274e-10 3 2.530184372083186e-01 -5.242426227676631e-01 7.77261e-01 2.86253e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -3.192061289584210e-01 -3.421247364666044e-02 2.84994e-01 3.34913e-09 2 -2.974874900067252e+00 2.794882000854651e-02 3.00282e+00 1.42488e-10 3 -3.231943276590438e+00 -1.071236626946687e-02 3.22123e+00 1.50236e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 3.127025521769126e+00 6.239448177384670e-02 3.06463e+00 1.11629e-08 2 3.764961136477063e-02 -7.306531837197920e-02 1.10715e-01 6.06382e-09 3 -3.211528862407744e+00 -8.860084290390352e-02 3.12293e+00 1.29461e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 3.234688007184326e+00 5.538420433023093e-02 3.17930e+00 1.99441e-09 2 -3.440763204155163e+00 -2.030043092091490e-01 3.23776e+00 4.98134e-09 3 2.833104822796972e-04 -1.903679236331824e-02 1.93201e-02 3.64431e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -5.984827328324789e-01 -4.440733149037073e-02 5.54075e-01 6.77575e-09 2 -1.667559795550067e-01 3.148766590038423e-01 4.81633e-01 1.31328e-09 3 1.493205292242652e-01 -4.427847759795425e-01 5.92105e-01 1.22118e-08 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -3.334601481915119e+00 1.195258772162672e-02 3.34655e+00 2.04577e-09 2 -8.384999101848856e-01 -6.714773510501189e-02 7.71352e-01 1.92207e-09 3 -2.641226959269340e+00 6.629223807870470e-02 2.70752e+00 9.20755e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 2.187329101792708e-01 -2.248094763266362e-03 2.20981e-01 3.58614e-09 2 2.408534847234917e+00 1.499640662880229e-01 2.25857e+00 1.04052e-09 3 -2.581089796357296e+00 -2.548140100812546e-01 2.32628e+00 2.47116e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 3.142583453027430e-01 6.588703184444163e-02 2.48371e-01 3.71559e-09 2 1.447979184487294e+00 -5.890419090222885e-01 2.03702e+00 2.40656e-08 * 3 8.034428166020874e-01 4.435951277738943e-03 7.99007e-01 2.95067e-08 * ----------------------------------------------------------------------------------------------------- 12 Ni 1 -3.615581655845001e+00 -1.932047586486305e-01 3.42238e+00 1.83463e-08 2 2.876148517594062e+00 -2.324191576578531e-02 2.89939e+00 3.18331e-09 3 7.055219832843991e-01 2.678817231750821e-02 6.78734e-01 2.00189e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.490759893070162e+00 3.153297565170423e-01 1.80609e+00 2.92257e-09 2 -1.183526221612604e+00 4.420625560668830e-01 1.62559e+00 9.39008e-09 3 -3.605595916609149e+00 1.134485503959701e-01 3.71904e+00 6.63592e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.476073471895968e+00 -5.465764399341551e-03 1.48154e+00 9.60800e-10 2 1.705746958698075e+00 -2.783638655783909e-02 1.73358e+00 3.24306e-10 3 -2.220072972690495e+00 -9.046439545637955e-02 2.12961e+00 7.48459e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 2.927779936702087e+00 -2.341217535316997e-01 3.16190e+00 3.80743e-09 2 4.920616036231942e-01 7.704512419364955e-02 4.15016e-01 1.39589e-09 3 1.257424520826143e+00 2.733859357185944e-01 9.84039e-01 2.28816e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 9.487593929371733e-01 1.909595094675799e-01 7.57800e-01 5.27055e-10 2 3.161753414616509e+00 -1.558711070532857e-01 3.31762e+00 1.83546e-09 3 -1.695925521308173e-02 -8.408803357470632e-03 8.55045e-03 5.92735e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.024342285189062e+00 1.480688563733167e-01 2.17241e+00 2.64341e-09 2 -2.904773495885586e+00 1.543434685544041e-02 2.92021e+00 4.75124e-10 3 6.473463451781628e-01 1.557333597341359e-01 4.91613e-01 1.48747e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -3.263711864314022e+00 6.007722446011110e-01 3.86448e+00 5.82228e-09 2 1.510951446260411e-02 -3.504471495975619e-01 3.65557e-01 5.72391e-09 3 -8.085027476707429e-01 1.859191920894157e-01 9.94422e-01 2.19904e-08 * ----------------------------------------------------------------------------------------------------- 19 Ni 1 -3.407738152151988e-01 -2.976859498439181e-01 4.30879e-02 6.91350e-10 2 -2.673996536750294e+00 5.989990089732048e-02 2.73390e+00 8.03849e-09 3 1.375528851806906e+00 4.881303704950838e-02 1.32672e+00 5.59186e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -2.690127171755443e+00 -1.078100659386983e-01 2.58232e+00 1.31979e-08 2 -7.803607242975032e-01 -2.410943996703119e-01 5.39266e-01 2.18363e-09 3 2.598695529944497e+00 1.851293610200978e-01 2.41357e+00 3.65348e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.084470200942749e+00 3.675966607671054e-01 2.45207e+00 6.21239e-10 2 -3.103351096497326e+00 9.329493292979471e-02 3.19665e+00 5.13578e-09 3 2.036107737542135e-01 1.771069987254135e-01 2.65038e-02 1.07700e-08 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.808670924535823e+00 9.643732802361181e-02 2.71223e+00 5.93206e-10 2 5.052226833881133e-01 1.351420297779302e-01 3.70081e-01 1.42108e-08 3 3.021093295413633e-01 3.798872602467221e-01 7.77779e-02 1.25010e-08 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.175640077232788e+00 -9.797138824792645e-02 1.27361e+00 7.20099e-10 2 -1.108672267113774e+00 9.979275271749154e-02 1.20847e+00 1.19898e-09 3 1.591120012475933e+00 -5.940107635336140e-02 1.65052e+00 3.18437e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -7.275317603076576e-01 3.402642633652595e-01 1.06780e+00 1.15307e-09 2 4.568862701229043e-01 -3.732001327605814e-01 8.30086e-01 1.30437e-08 3 2.874090853560156e+00 -1.306931808532629e-01 3.00478e+00 1.04281e-08 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -3.068111929091775e+00 -1.789170205627620e-01 2.88919e+00 1.24758e-09 2 -4.347168975113792e-01 4.244925706297171e-01 8.59209e-01 4.29990e-10 3 -4.043100850253765e-01 -1.184589334966754e-01 2.85851e-01 1.56873e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -6.425927684507826e-01 -7.948890736608763e-02 5.63104e-01 9.31921e-10 2 2.021478791346559e+00 1.479661882963051e-01 1.87351e+00 5.12635e-09 3 -6.085556942508107e-01 5.042923783675737e-01 1.11285e+00 8.65285e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.639804604624032e+00 -3.293961546397017e-01 1.96920e+00 2.87864e-09 2 -8.163726940051466e-01 3.818376066691417e-01 1.19821e+00 9.64613e-10 3 4.129388210001548e+00 1.713609158695812e-02 4.11225e+00 1.09543e-08 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -1.292925606886057e+00 8.454750366370017e-02 1.37747e+00 1.99771e-09 2 1.959944528517263e+00 -1.458417302885308e-02 1.97453e+00 3.71364e-09 3 1.682763005385387e+00 -6.035369595481603e-02 1.74312e+00 7.23736e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.502474052582754e+00 2.126777904601552e-01 1.28980e+00 4.19373e-09 2 3.452124250876312e-01 1.810555227094431e-01 1.64157e-01 1.69300e-09 3 -6.855102290716002e-01 -8.191846440448569e-02 6.03592e-01 6.38152e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 3.059326074428019e+00 3.114543876779506e-02 3.02818e+00 1.57886e-09 2 2.272714655225818e+00 -1.247685442233098e-01 2.39748e+00 7.73977e-10 3 -4.342329648022549e-01 -7.149065875030144e-02 3.62742e-01 1.09082e-08 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.176226927535347e+00 -1.440043149560860e-01 2.32023e+00 3.14506e-10 2 2.722624495177778e-02 2.275738152333822e-02 4.46886e-03 5.44092e-09 3 1.956610835556938e+00 -1.746549686341597e-01 2.13127e+00 6.74115e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 3.192983451358702e-01 4.761029561329780e-02 2.71688e-01 8.76537e-10 2 2.784865386714708e+00 -4.832303106705935e-02 2.83319e+00 4.41683e-10 3 3.122377693406010e+00 3.255977705980050e-02 3.08982e+00 6.12455e-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 = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 3.00702e+02 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 Co Ni | a0 = 3.7777598165014465 | (Configuration in file "config-AlCoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.694470310629722e+00 2.278836710556511e-01 1.46659e+00 4.81965e-08 2 7.002398013970415e-01 -6.966956674625907e-01 1.39694e+00 9.05053e-08 3 3.284120856088540e+00 2.608602337978163e-01 3.02326e+00 8.68462e-08 ----------------------------------------------------------------------------------------------------- 2 Ni 1 1.625526861414771e+00 1.583809879114920e+00 4.17170e-02 1.14763e-07 2 -5.270789229325028e-02 -1.809978381528452e+00 1.75727e+00 8.99227e-09 3 -9.187742321856703e-01 -7.140937035293526e-01 2.04681e-01 2.58287e-07 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.611275232673593e-01 4.461734082168827e-01 1.30730e+00 3.28202e-07 2 1.058819813965941e+00 1.092995182231925e+00 3.41754e-02 1.56845e-08 3 -6.184811557909513e-01 -5.324700981115219e-01 8.60111e-02 4.12016e-07 ----------------------------------------------------------------------------------------------------- 4 Al 1 2.038380615626229e+00 1.735210255645601e+00 3.03170e-01 3.86228e-08 2 9.483814424549940e-01 1.082670537970956e+00 1.34289e-01 6.51007e-08 3 -2.977242460187376e+00 -7.118150712991159e-01 2.26543e+00 1.90417e-07 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.786133957819924e+00 -8.980701545601869e-01 8.88064e-01 2.66933e-07 2 -6.613000553423061e-01 -6.013792250677583e-01 5.99208e-02 5.72066e-07 3 1.038663028748299e+00 9.784407476745419e-01 6.02223e-02 2.24901e-08 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.074023466873609e+00 -1.162388028886338e+00 8.83646e-02 2.15316e-07 2 1.834900220287220e+00 1.922029394309411e+00 8.71292e-02 2.95565e-09 3 3.173127311344441e+00 3.168072451607533e+00 5.05486e-03 6.28077e-08 ----------------------------------------------------------------------------------------------------- 7 Al 1 -1.926758689746402e+00 -1.926758698042706e+00 8.29630e-09 9.30577e-09 2 2.567836420682245e+00 2.567836420480658e+00 2.01588e-10 5.43857e-09 3 -9.385444379298331e-02 -9.385444318334396e-02 6.09639e-10 2.91359e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 8.250939609042162e-01 8.828491023509294e-01 5.77551e-02 6.78027e-07 2 -2.344940564621585e-01 -2.384025140915636e-01 3.90846e-03 4.95424e-07 3 3.819905741710791e-01 4.572677621375099e-01 7.52772e-02 1.24860e-08 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.898594602265900e+00 -1.751697651527102e+00 1.46897e-01 8.93461e-08 2 -3.802864302330250e+00 -1.140377840133599e+00 2.66249e+00 7.11488e-08 3 -8.736931716975257e-01 -1.395720959130106e+00 5.22028e-01 2.25965e-08 ----------------------------------------------------------------------------------------------------- 10 Ni 1 7.724653383664908e-01 -1.193970158597141e+00 1.96644e+00 4.34365e-07 2 -2.486909004360523e+00 9.050166866787118e-01 3.39193e+00 3.03340e-09 3 1.432417395370662e+00 -1.404984626718835e-01 1.57292e+00 6.08911e-08 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.181012437116494e+00 -1.064100005495999e+00 1.16912e-01 8.69599e-09 2 2.271638371831251e+00 1.704739099671074e+00 5.66899e-01 7.16942e-07 3 -1.072877054479825e+00 -5.249696001645503e-01 5.47907e-01 1.68637e-07 ----------------------------------------------------------------------------------------------------- 12 Co 1 -2.212973531608598e+00 -2.454881400188577e+00 2.41908e-01 4.02932e-08 2 3.812465470135896e-01 2.359786925401296e-01 1.45268e-01 3.04821e-08 3 -1.394236235656248e+00 -1.241412715544921e+00 1.52824e-01 1.70443e-08 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.034017391144501e+00 2.017470182176777e+00 3.05149e+00 5.42855e-09 2 5.740999272458344e-02 -1.690142691792349e+00 1.74755e+00 8.05622e-09 3 2.542918414741937e+00 2.479396117399223e+00 6.35223e-02 1.53686e-07 ----------------------------------------------------------------------------------------------------- 14 Co 1 -1.383325602195745e+00 -1.118749560063551e+00 2.64576e-01 1.41986e-08 2 -2.516628382637170e+00 -2.511181131398869e+00 5.44725e-03 9.69703e-09 3 1.445453362714371e+00 1.459037561910804e+00 1.35842e-02 4.30134e-08 ----------------------------------------------------------------------------------------------------- 15 Al 1 -9.243004369214255e-01 -9.698802797502771e-01 4.55798e-02 4.64726e-07 2 1.062400427573624e+00 1.097103994920207e+00 3.47036e-02 5.07073e-09 3 -1.149993381177908e+00 -1.127894074681529e+00 2.20993e-02 1.24359e-07 ----------------------------------------------------------------------------------------------------- 16 Ni 1 3.058214160521346e+00 2.282271015948505e+00 7.75943e-01 2.49650e-07 2 -3.390234948050645e-02 -3.765900109571974e-01 3.42688e-01 5.83348e-09 3 9.804729169776450e-01 -9.922975993457799e-02 1.07970e+00 3.56649e-07 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.368214147571801e+00 9.121574385565501e-01 1.45606e+00 2.01719e-08 2 1.406885391472761e+00 1.087524058482525e+00 3.19361e-01 5.94594e-08 3 9.812105855379665e-01 5.541484611733413e-01 4.27062e-01 6.07939e-08 ----------------------------------------------------------------------------------------------------- 18 Co 1 -2.256263205620655e+00 -2.370496120567793e+00 1.14233e-01 1.00594e-07 2 -1.052150013756721e+00 -6.409120879818655e-01 4.11238e-01 1.56216e-08 3 -2.200462607087504e+00 -2.488123867748287e+00 2.87661e-01 1.03752e-06 * ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.052495582264738e+00 2.242853454542161e-01 1.27678e+00 5.27328e-08 2 -1.534522366866792e+00 -2.088184054378201e+00 5.53662e-01 6.32894e-07 3 -1.625810887693008e+00 7.056081691281705e-01 2.33142e+00 1.03586e-07 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.201641902729414e+00 -5.490292422848831e-01 6.52613e-01 5.03413e-08 2 2.764536581986314e+00 2.034516846266520e+00 7.30020e-01 2.03715e-08 3 -4.748921229364342e-01 -5.861761939779884e-01 1.11284e-01 3.30305e-07 ----------------------------------------------------------------------------------------------------- 21 Co 1 1.469815766384950e+00 1.195541167884050e+00 2.74275e-01 1.07869e-06 * 2 -3.257347331175417e+00 -3.256548226798693e+00 7.99104e-04 1.30815e-07 3 -2.961817284741003e+00 -2.786791746335782e+00 1.75026e-01 1.95368e-08 ----------------------------------------------------------------------------------------------------- 22 Co 1 1.823269302091321e+00 1.281352477551095e+00 5.41917e-01 3.04162e-08 2 -1.092752017407832e+00 -8.470294330077833e-01 2.45723e-01 5.39500e-08 3 -4.855669264591231e+00 -4.442597861384842e+00 4.13071e-01 1.00313e-07 ----------------------------------------------------------------------------------------------------- 23 Co 1 1.131597734760272e+00 1.038204974038290e+00 9.33928e-02 3.36855e-08 2 -2.198756684277301e-01 -2.209715235017218e-01 1.09586e-03 2.10168e-08 3 -2.877459698996520e-01 -2.898100018010971e-01 2.06403e-03 4.18647e-08 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -3.946524482478714e+00 -3.751360149733495e+00 1.95164e-01 5.52125e-07 2 2.610656428766361e+00 1.803765110724543e+00 8.06891e-01 2.11408e-07 3 3.486097001739864e+00 3.446355055971809e+00 3.97419e-02 5.85920e-08 ----------------------------------------------------------------------------------------------------- 25 Al 1 1.295262776176332e+00 1.166433635621088e+00 1.28829e-01 6.16176e-08 2 1.327566973541832e+00 1.646044740687014e+00 3.18478e-01 9.78573e-08 3 -1.624139027842611e+00 -9.165284359936172e-01 7.07611e-01 1.02366e-07 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.030621608348667e+00 1.345005667760088e+00 6.85616e-01 5.05736e-07 2 -1.123007900521686e+00 -1.443752053924017e+00 3.20744e-01 1.85763e-08 3 6.531827696716274e+00 6.510336359493313e+00 2.14913e-02 1.23053e-08 ----------------------------------------------------------------------------------------------------- 27 Al 1 2.845519504919054e+00 2.033529307887718e+00 8.11990e-01 5.76106e-07 2 3.525172312863507e-01 6.221074514745014e-01 2.69590e-01 4.53751e-07 3 6.108518039338193e-01 4.665266936957804e-01 1.44325e-01 4.28992e-07 ----------------------------------------------------------------------------------------------------- 28 Al 1 2.236825842156302e+00 1.430385972935440e+00 8.06440e-01 1.29186e-08 2 -1.171561975571698e+00 -1.170675082176557e+00 8.86893e-04 8.27707e-08 3 -2.375714232099765e+00 -2.342653415402863e+00 3.30608e-02 7.38613e-08 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.974029446298226e+00 -1.957362559422959e+00 1.66669e-02 1.86690e-07 2 1.590426762266678e+00 5.205618210752108e-01 1.06986e+00 1.01138e-08 3 2.060260805184679e+00 7.484602967222465e-01 1.31180e+00 5.44758e-09 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.475870063957249e-02 8.856464985071529e-02 1.63323e-01 9.22323e-08 2 -1.261210575967308e+00 -1.264488802429846e+00 3.27823e-03 9.69512e-09 3 -1.279856703097940e+00 -1.463062870839081e+00 1.83206e-01 4.88489e-09 ----------------------------------------------------------------------------------------------------- 31 Co 1 2.152482833952849e+00 2.112511737799170e+00 3.99711e-02 2.17817e-07 2 2.065813438341133e+00 2.045493871728191e+00 2.03196e-02 8.05173e-08 3 1.097388040517171e+00 1.099392313194863e+00 2.00427e-03 8.87001e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.579779804833042e+00 -8.348948913733605e-01 1.74488e+00 2.32884e-08 2 -2.500041952990572e+00 -3.710735402660439e-01 2.12897e+00 4.66942e-08 3 -2.261539558829109e+00 -4.361986534896216e-01 1.82534e+00 8.63577e-08 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 1, direction = 3: |F_model - F_numer| error = ----------------------- = 1.15896e+01 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.00702e+02 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 3.00702e+02 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.