!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimKimJung_2017_NiAlTi__MO_478967255435_002 Supported species : Al Ni 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 = Al | a0 = 4.044651031494141 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.436525759003738e-01 3.436525758799875e-01 2.03862e-11 5.49203e-11 2 -2.618080321103211e-02 -2.618080321393243e-02 2.90032e-12 1.56814e-10 3 3.437084804561856e-02 3.437084804835360e-02 2.73504e-12 2.99588e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099721086950e-01 -8.101099721116651e-01 2.97018e-12 1.12146e-10 2 8.600115953451976e-01 8.600115953363290e-01 8.86857e-12 2.62053e-09 * 3 3.127577410958934e-01 3.127577410913504e-01 4.54298e-12 3.18655e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242113808349960e-02 -8.242113814589602e-02 6.23964e-11 1.04536e-10 2 -4.844092303671885e-02 -4.844092303791563e-02 1.19678e-12 6.70279e-11 3 -2.547485553150944e-01 -2.547485553307520e-01 1.56576e-11 1.01652e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983906903652234e-01 4.983906903435169e-01 2.17065e-11 8.47911e-12 2 2.408671741539757e-01 2.408671741951393e-01 4.11637e-11 7.80112e-10 3 3.779437282989597e-01 3.779437283405196e-01 4.15599e-11 3.09949e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111236386406e-01 7.931111236544561e-01 1.58156e-11 2.96179e-11 2 -3.817072316707699e-01 -3.817072316741217e-01 3.35187e-12 2.78731e-10 3 2.806999147901780e-01 2.806999147817334e-01 8.44463e-12 3.43751e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254714096654e-01 -3.438254714095906e-01 7.47735e-14 9.58585e-11 2 2.501153018089738e-01 2.501153017892850e-01 1.96888e-11 8.74211e-11 3 3.380287245168730e-01 3.380287245092743e-01 7.59875e-12 6.84559e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574681246085014e-01 2.574681246104249e-01 1.92346e-12 1.21335e-10 2 -1.219046685306037e+00 -1.219046685310142e+00 4.10472e-12 5.41539e-10 3 -1.651118739389037e+00 -1.651118739417874e+00 2.88372e-11 5.31508e-12 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221784327069318e-01 -7.221784327089098e-01 1.97797e-12 2.06143e-10 2 -4.748262923475124e-01 -4.748262923271915e-01 2.03209e-11 2.55661e-11 3 -7.562197158348812e-01 -7.562197157990326e-01 3.58487e-11 1.40664e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288844740566479e-02 4.288844742743111e-02 2.17663e-11 2.28224e-10 2 -1.188167839382248e+00 -1.188167839378905e+00 3.34244e-12 4.16650e-09 * 3 -1.184618266568886e+00 -1.184618266550692e+00 1.81946e-11 5.78257e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398641691933384e-01 -5.398641691904918e-01 2.84650e-12 5.04498e-11 2 4.980765401260506e-01 4.980765401235058e-01 2.54480e-12 3.78365e-11 3 -7.222686604201698e-01 -7.222686604011410e-01 1.90288e-11 3.04912e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572753990801034e-01 -3.572753991003193e-01 2.02159e-11 2.08007e-10 2 -8.581020163173684e-01 -8.581020163123332e-01 5.03519e-12 1.02417e-10 3 7.845981171252369e-01 7.845981170928629e-01 3.23740e-11 6.50225e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596027267048140e-02 2.596027264613012e-02 2.43513e-11 1.27593e-10 2 1.245097744261278e+00 1.245097744254366e+00 6.91269e-12 4.13423e-11 3 7.763446565765277e-01 7.763446565461545e-01 3.03733e-11 3.98013e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365342201720815e-01 -5.365342201677294e-01 4.35207e-12 1.65609e-11 2 -1.200162069124448e+00 -1.200162069126758e+00 2.31015e-12 1.19276e-10 3 -1.957550086394175e+00 -1.957550086392308e+00 1.86651e-12 9.34437e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988770383456628e-02 8.988770381975501e-02 1.48113e-11 1.17201e-11 2 4.855436384947669e-01 4.855436384854614e-01 9.30545e-12 5.08903e-11 3 -1.387144713883366e-01 -1.387144713977805e-01 9.44389e-12 6.26261e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761451063910694e+00 1.761451063901623e+00 9.07141e-12 1.57185e-11 2 -6.436068902469284e-01 -6.436068902339755e-01 1.29529e-11 1.62328e-10 3 7.520277867683133e-01 7.520277867784722e-01 1.01589e-11 2.25936e-09 * ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978495669843774e-01 5.978495669441932e-01 4.01842e-11 1.70287e-10 2 1.336599625908221e+00 1.336599625903835e+00 4.38627e-12 2.48833e-10 3 8.753613070890680e-01 8.753613070895410e-01 4.72955e-13 2.03182e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232925211278444e-01 4.232925211398277e-01 1.19833e-11 5.38921e-10 2 3.604714256013190e-01 3.604714256068369e-01 5.51792e-12 1.12183e-10 3 -9.557917914634022e-02 -9.557917914771698e-02 1.37676e-12 1.52886e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049839635370190e-01 -5.049839635457115e-01 8.69249e-12 4.93762e-09 * 2 4.028593555955083e-01 4.028593555905343e-01 4.97402e-12 1.13197e-10 3 1.019487440259777e+00 1.019487440261005e+00 1.22835e-12 2.45307e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575143679315235e-01 2.575143679511404e-01 1.96168e-11 8.89934e-11 2 3.794699041902144e-01 3.794699042054864e-01 1.52721e-11 1.74710e-09 * 3 -4.713117129503303e-01 -4.713117129520734e-01 1.74311e-12 1.46342e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062913789970854e-01 4.062913789889352e-01 8.15015e-12 4.78814e-11 2 3.113004099982487e-01 3.113004099763727e-01 2.18760e-11 1.31270e-10 3 -4.575010854133840e-01 -4.575010853760834e-01 3.73006e-11 9.92837e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.520288074421602e-01 -9.520288074583255e-01 1.61653e-11 2.93745e-10 2 4.430036597914991e-02 4.430036594136193e-02 3.77880e-11 4.15346e-10 3 8.201315309558398e-01 8.201315309927166e-01 3.68768e-11 1.93016e-09 * ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278330669994e-01 2.873278330834195e-01 1.64201e-11 1.29943e-09 * 2 1.511178710657080e+00 1.511178710664127e+00 7.04659e-12 1.16209e-11 3 1.447152316576861e+00 1.447152316583891e+00 7.02971e-12 7.34890e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449440720471953e-01 -3.449440720658071e-01 1.86118e-11 8.52268e-10 2 3.006117814843602e-01 3.006117814845828e-01 2.22600e-13 5.93810e-10 3 -3.734061011993584e-01 -3.734061011816133e-01 1.77450e-11 7.56067e-12 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.546371891006622e-02 7.546371887961996e-02 3.04463e-11 2.47814e-11 2 -5.936853543165221e-04 -5.936854021741126e-04 4.78576e-11 6.40679e-11 3 -6.192852745480606e-01 -6.192852745988572e-01 5.07966e-11 4.66246e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619449849652828e-01 -3.619449849433320e-01 2.19508e-11 1.49671e-10 2 -8.543636793306955e-01 -8.543636793616010e-01 3.09055e-11 3.29796e-10 3 2.198724405003148e-01 2.198724404689964e-01 3.13184e-11 5.89889e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995059747193860e-01 -4.995059747223913e-01 3.00526e-12 2.04116e-09 * 2 1.019971361855770e+00 1.019971361824248e+00 3.15217e-11 1.92645e-10 3 -7.917960899564371e-01 -7.917960899887204e-01 3.22833e-11 4.45220e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695346946185943e-01 5.695346946758395e-01 5.72452e-11 3.86986e-10 2 -2.394436875257496e+00 -2.394436875348809e+00 9.13127e-11 5.57598e-10 3 7.839689253538004e-01 7.839689253997936e-01 4.59932e-11 2.73372e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446233387954978e-01 -5.446233387837519e-01 1.17459e-11 1.94029e-10 2 6.944339727304278e-01 6.944339727396858e-01 9.25793e-12 1.62895e-10 3 -2.318279376267962e-01 -2.318279376415721e-01 1.47759e-11 1.48981e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440919362805603e-01 -2.440919362750077e-01 5.55261e-12 2.65042e-10 2 -7.057629451266983e-01 -7.057629450961799e-01 3.05185e-11 2.80515e-10 3 6.755891953270137e-01 6.755891953024705e-01 2.45431e-11 1.24605e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998224673065407e-02 -7.998224675365756e-02 2.30035e-11 2.94493e-10 2 6.365060479880154e-01 6.365060479755867e-01 1.24286e-11 2.28862e-10 3 -3.994794403525416e-01 -3.994794403512246e-01 1.31706e-12 1.00212e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196127623794479e-02 -7.196127620888124e-02 2.90636e-11 1.02889e-10 2 -9.584854023622629e-01 -9.584854023398567e-01 2.24062e-11 1.22058e-10 3 4.908346513636778e-01 4.908346513712162e-01 7.53841e-12 5.91487e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661913195393788e-01 5.661913195549156e-01 1.55368e-11 1.23588e-10 2 3.764683818959745e-01 3.764683818940130e-01 1.96154e-12 1.75197e-10 3 1.162559918598767e-01 1.162559918643046e-01 4.42786e-12 4.63775e-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 = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 8.06110e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 6.525920009176516e-01 6.525920009154411e-01 2.21045e-12 3.71189e-11 2 5.260097133304206e-01 5.260097133251648e-01 5.25580e-12 1.71088e-11 3 7.738147223910322e-01 7.738147223961244e-01 5.09215e-12 2.17272e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 5.545023185671679e-01 5.545023186080646e-01 4.08967e-11 1.92272e-10 2 -1.519492869919511e-01 -1.519492869547495e-01 3.72017e-11 3.81294e-10 3 9.200054359559650e-01 9.200054359296833e-01 2.62816e-11 1.23568e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.165246341283418e+00 1.165246341280451e+00 2.96652e-12 5.31215e-11 2 -2.280358313480382e-01 -2.280358313357516e-01 1.22866e-11 1.43814e-10 3 -5.829280607903533e-01 -5.829280607497196e-01 4.06337e-11 1.62371e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.806032435604608e+00 -1.806032435508869e+00 9.57390e-11 6.17650e-10 2 1.551477161443916e+00 1.551477161427396e+00 1.65206e-11 8.10849e-11 3 -2.099877792037333e+00 -2.099877792047903e+00 1.05698e-11 5.91416e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -9.038207983329113e-01 -9.038207983405346e-01 7.62335e-12 6.25020e-11 2 -1.234251730710628e+00 -1.234251730736021e+00 2.53935e-11 2.79289e-10 3 -1.000510736226845e+00 -1.000510736238704e+00 1.18590e-11 7.54297e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.046091659093460e+00 1.046091659099539e+00 6.07825e-12 4.30993e-11 2 1.451690651240753e+00 1.451690651239111e+00 1.64180e-12 2.62548e-11 3 -2.311956711643252e+00 -2.311956711640589e+00 2.66320e-12 1.69260e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 3.720999155209486e+00 3.720999155184870e+00 2.46159e-11 1.96882e-10 2 -4.416815661631925e+00 -4.416815661617864e+00 1.40608e-11 1.06430e-11 3 2.126557919699199e+00 2.126557919702491e+00 3.29159e-12 4.63838e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -4.863998213455353e+00 -4.863998213402959e+00 5.23945e-11 4.10118e-10 2 4.208626748687696e+00 4.208626748625603e+00 6.20934e-11 1.66891e-10 3 1.290073786326202e+00 1.290073786307216e+00 1.89850e-11 5.41430e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 2.774732233610279e-01 2.774732233633861e-01 2.35828e-12 1.73779e-09 2 8.954392015149528e-01 8.954392014807255e-01 3.42273e-11 4.26969e-10 3 1.117519847208220e+00 1.117519847223695e+00 1.54745e-11 4.76927e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -2.860660463483772e-01 -2.860660463750467e-01 2.66694e-11 1.10120e-10 2 -9.744695254030328e-01 -9.744695254188682e-01 1.58354e-11 4.57628e-09 * 3 -8.070828229755583e-01 -8.070828229796532e-01 4.09484e-12 1.19355e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -6.728228383919865e-01 -6.728228383855450e-01 6.44151e-12 4.76298e-11 2 2.473467393111416e+00 2.473467393086402e+00 2.50142e-11 2.77311e-10 3 -1.989440931304107e+00 -1.989440931306005e+00 1.89782e-12 2.69083e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 4.084380438846484e-01 4.084380438938481e-01 9.19964e-12 1.99633e-10 2 -8.871164117893948e-01 -8.871164117911520e-01 1.75715e-12 7.72692e-11 3 7.152665765808949e-01 7.152665765954394e-01 1.45445e-11 7.25955e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -3.485733160867039e+00 -3.485733160857415e+00 9.62341e-12 1.44581e-09 2 -2.084696644480176e+00 -2.084696644453884e+00 2.62927e-11 4.02887e-11 3 -6.681490466593063e-01 -6.681490466409176e-01 1.83887e-11 1.22395e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 2.837702961293477e+00 2.837702961228065e+00 6.54112e-11 2.20509e-10 2 3.654542398189898e+00 3.654542398175162e+00 1.47353e-11 1.69633e-09 3 -2.369121598247607e+00 -2.369121598255535e+00 7.92788e-12 6.48410e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 9.153970494476003e-01 9.153970494174996e-01 3.01007e-11 4.25672e-10 2 -1.931655784017355e+00 -1.931655784019678e+00 2.32281e-12 3.79869e-11 3 2.223231520854632e+00 2.223231520846582e+00 8.05001e-12 3.65088e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -8.489336908097400e-01 -8.489336908023085e-01 7.43150e-12 2.28517e-10 2 -4.835285698351137e-01 -4.835285698153538e-01 1.97599e-11 8.14319e-11 3 2.416761411050188e+00 2.416761411107319e+00 5.71316e-11 5.09613e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -6.391270663337223e-01 -6.391270663338986e-01 1.76303e-13 2.51217e-10 2 -3.676407192921589e+00 -3.676407192924595e+00 3.00604e-12 7.80718e-09 * 3 -3.305700112756641e+00 -3.305700112729068e+00 2.75726e-11 2.88292e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.759146620555838e+00 1.759146620414907e+00 1.40931e-10 5.33762e-10 2 -2.374171347544562e+00 -2.374171348068171e+00 5.23610e-10 1.61090e-09 3 2.033353352198340e+00 2.033353352148214e+00 5.01261e-11 7.17275e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.271011455404089e+00 1.271011455375317e+00 2.87719e-11 1.93541e-10 2 -1.087055031578211e+00 -1.087055031558400e+00 1.98110e-11 3.88912e-10 3 2.469845543234880e-01 2.469845542710168e-01 5.24712e-11 1.33095e-08 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.144433490595342e+00 -1.144433490493177e+00 1.02165e-10 5.83120e-10 2 4.745017381542420e+00 4.745017381537470e+00 4.94982e-12 3.96049e-10 3 3.386436821274057e+00 3.386436821301116e+00 2.70592e-11 3.87327e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.910268074363704e+00 -1.910268074394900e+00 3.11964e-11 9.34957e-10 2 -1.104765729744141e+00 -1.104765729738354e+00 5.78670e-12 3.08618e-09 * 3 -2.715330740742848e+00 -2.715330740751754e+00 8.90577e-12 3.18780e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.127057639150667e+00 2.127057639227556e+00 7.68883e-11 4.10456e-10 2 -2.255082951351520e+00 -2.255082951334321e+00 1.71996e-11 2.98173e-10 3 2.049663348953539e-01 2.049663350269896e-01 1.31636e-10 2.21927e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.671728430923879e+00 2.671728430908618e+00 1.52611e-11 5.93010e-11 2 -1.139065594844507e+00 -1.139065594853297e+00 8.79008e-12 2.17399e-10 3 9.992543441713331e-01 9.992543441827296e-01 1.13966e-11 7.74415e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -2.012284435461089e+00 -2.012284435681512e+00 2.20423e-10 7.35619e-10 2 1.935667434817790e+00 1.935667434794961e+00 2.28291e-11 1.70119e-08 * 3 1.731835832628744e+00 1.731835832643694e+00 1.49507e-11 2.63044e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -2.813311159514319e+00 -2.813311159612951e+00 9.86327e-11 9.75291e-10 2 -3.555904604365256e+00 -3.555904604310730e+00 5.45257e-11 1.56232e-09 3 -1.826059166772696e+00 -1.826059166798950e+00 2.62546e-11 1.43321e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.748630492279846e+00 2.748630492341293e+00 6.14473e-11 1.72970e-10 2 2.315731506514406e+00 2.315731506352153e+00 1.62253e-10 2.12520e-09 * 3 -6.142462433528181e-01 -6.142462434657560e-01 1.12938e-10 2.02640e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 4.838662398198920e-01 4.838662398140832e-01 5.80880e-12 2.62243e-10 2 5.079327196985884e-01 5.079327198041549e-01 1.05566e-10 4.35826e-10 3 2.319292339950561e-01 2.319292340354803e-01 4.04242e-11 4.60272e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 6.602303028962775e-01 6.602303028605206e-01 3.57568e-11 6.87677e-11 2 2.408128468973747e-01 2.408128469162216e-01 1.88469e-11 7.89701e-11 3 4.432688929788344e-01 4.432688929847932e-01 5.95884e-12 3.26641e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -3.349829218529480e+00 -3.349829218813658e+00 2.84178e-10 9.60965e-10 2 2.499824923970719e+00 2.499824924092680e+00 1.21961e-10 7.86753e-10 3 -1.693756897575574e+00 -1.693756897570766e+00 4.80838e-12 2.32450e-09 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.441234181694730e-01 -1.441234181719238e-01 2.45073e-12 1.50908e-10 2 5.024762977110800e-01 5.024762977136393e-01 2.55929e-12 9.01685e-11 3 9.594338981268778e-01 9.594338981160158e-01 1.08621e-11 9.17888e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.803852032376189e+00 1.803852032361527e+00 1.46623e-11 5.95886e-11 2 8.739968735033726e-01 8.739968735363890e-01 3.30164e-11 3.27416e-10 3 9.471701258918630e-01 9.471701259143709e-01 2.25079e-11 1.53461e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.231819196874642e-01 -2.231819197363459e-01 4.88816e-11 3.36155e-10 2 -7.977413536173987e-01 -7.977413535926268e-01 2.47720e-11 9.87309e-10 3 -7.837037494653412e-01 -7.837037493475252e-01 1.17816e-10 5.03513e-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 = 22, direction = 3: |F_model - F_numer| error = ----------------------- = 6.42231e-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 -3.503703068828135e-01 -3.503703068814983e-01 1.31517e-12 4.30901e-11 2 -8.471420005764105e-01 -8.471420005663705e-01 1.00401e-11 9.32743e-12 3 -4.835070474749117e-01 -4.835070474689858e-01 5.92593e-12 1.61755e-10 ----------------------------------------------------------------------------------------------------- 2 Ti 1 1.680484749625669e+00 1.680484749641471e+00 1.58022e-11 6.86606e-11 2 -2.915537703501101e-01 -2.915537703574966e-01 7.38648e-12 9.23887e-11 3 -1.391909745588915e+00 -1.391909745579584e+00 9.33142e-12 6.54055e-12 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -3.616340795157413e-02 -3.616340797093737e-02 1.93632e-11 2.22078e-11 2 3.481957025250513e-01 3.481957025142766e-01 1.07747e-11 9.13578e-10 3 -6.025655653950520e-01 -6.025655653948448e-01 2.07168e-13 4.81982e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -4.309491287685558e-01 -4.309491287654722e-01 3.08359e-12 4.32316e-11 2 -1.296016506670362e-01 -1.296016506545144e-01 1.25218e-11 3.42896e-10 3 2.131006415735420e+00 2.131006415759971e+00 2.45506e-11 5.65450e-11 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -8.552846749943066e-02 -8.552846750139378e-02 1.96312e-12 6.88464e-11 2 -1.220650633430695e-01 -1.220650633510391e-01 7.96958e-12 1.30079e-10 3 3.209492644461658e-01 3.209492644458421e-01 3.23686e-13 2.57715e-10 ----------------------------------------------------------------------------------------------------- 6 Ti 1 -3.971659540064743e-01 -3.971659540030089e-01 3.46534e-12 7.27660e-11 2 5.083122349157090e-01 5.083122349192526e-01 3.54361e-12 1.12318e-09 3 6.819429508215769e-02 6.819429509843947e-02 1.62818e-11 7.25158e-11 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -2.996613534176150e-01 -2.996613534148462e-01 2.76873e-12 7.51413e-10 2 -7.467067149730257e-01 -7.467067149883011e-01 1.52754e-11 7.15755e-11 3 -6.646557400828728e-01 -6.646557400772032e-01 5.66958e-12 2.02399e-11 ----------------------------------------------------------------------------------------------------- 8 Ti 1 2.022392319269295e+00 2.022392319291903e+00 2.26081e-11 3.79608e-10 2 -2.819907801837414e+00 -2.819907801867659e+00 3.02456e-11 1.03889e-10 3 -2.182750240450853e+00 -2.182750240501548e+00 5.06950e-11 1.22175e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -2.436854351465895e-01 -2.436854351515817e-01 4.99215e-12 6.80447e-11 2 7.724072159298814e-01 7.724072159399757e-01 1.00944e-11 9.86369e-11 3 -4.202389602328898e-01 -4.202389602523349e-01 1.94451e-11 1.36321e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -9.108363069610044e-02 -9.108363067864775e-02 1.74527e-11 8.57674e-11 2 1.313326861075662e-01 1.313326861015254e-01 6.04081e-12 1.68489e-10 3 1.783046296841281e-01 1.783046296981796e-01 1.40516e-11 1.37701e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -1.156295854092116e+00 -1.156295854056324e+00 3.57925e-11 8.37850e-11 2 2.079729966699581e+00 2.079729966730513e+00 3.09321e-11 1.20468e-09 3 -1.443420538985710e+00 -1.443420538981263e+00 4.44667e-12 1.76183e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -2.170944432443080e-01 -2.170944432325192e-01 1.17888e-11 1.48106e-10 2 1.089550826869760e+00 1.089550826869547e+00 2.12497e-13 7.61862e-11 3 -1.793804228779590e+00 -1.793804228775480e+00 4.11049e-12 1.01059e-09 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -1.329084422134275e-01 -1.329084421850245e-01 2.84030e-11 7.69380e-11 2 2.644469655365713e-01 2.644469655195143e-01 1.70570e-11 1.23055e-10 3 6.874664580547890e-02 6.874664573275424e-02 7.27247e-11 9.63974e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 8.116995882914707e-02 8.116995883440180e-02 5.25473e-12 7.25944e-11 2 1.535887329821591e-01 1.535887329829686e-01 8.09436e-13 1.25565e-10 3 -4.484758816464124e-03 -4.484758817371711e-03 9.07587e-13 9.00048e-12 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -2.039057882641974e-01 -2.039057882824861e-01 1.82887e-11 4.92821e-10 2 4.873709845185510e-01 4.873709845157668e-01 2.78427e-12 3.07883e-09 * 3 1.220344575182308e-02 1.220344575795039e-02 6.12731e-12 7.94152e-11 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -2.327024773534611e-01 -2.327024773332785e-01 2.01826e-11 8.02221e-11 2 -2.723830361282134e-01 -2.723830360886364e-01 3.95770e-11 3.82322e-11 3 -5.409570811738588e-01 -5.409570811637332e-01 1.01256e-11 3.87933e-11 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -7.385799571711141e-02 -7.385799566713909e-02 4.99723e-11 3.11970e-10 2 -2.600427114176362e-01 -2.600427114198461e-01 2.20984e-12 5.72010e-11 3 -1.498052849454120e-01 -1.498052849236648e-01 2.17472e-11 3.74991e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -2.770346327410770e+00 -2.770346327484793e+00 7.40235e-11 9.52132e-11 2 4.361484783281749e-01 4.361484783254460e-01 2.72898e-12 6.12530e-10 3 3.112505243354450e+00 3.112505243290407e+00 6.40434e-11 4.76792e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -6.351691800753727e-01 -6.351691800945858e-01 1.92131e-11 1.36136e-10 2 1.247638279270686e-01 1.247638279288471e-01 1.77849e-12 7.82004e-11 3 6.339545653750698e-01 6.339545653464743e-01 2.85955e-11 1.37940e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -7.007052111338647e-01 -7.007052111524849e-01 1.86201e-11 6.89594e-11 2 -7.693640513787107e-01 -7.693640513554751e-01 2.32355e-11 1.82329e-09 * 3 -4.861199886405844e-01 -4.861199885985310e-01 4.20534e-11 1.42847e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 1.915935920062201e+00 1.915935920064487e+00 2.28662e-12 2.36585e-10 2 -1.070238444780537e+00 -1.070238444778669e+00 1.86851e-12 1.34406e-09 3 -5.483146128756498e-01 -5.483146128569254e-01 1.87244e-11 1.91799e-09 * ----------------------------------------------------------------------------------------------------- 22 Ti 1 2.324743039864985e-01 2.324743039771190e-01 9.37944e-12 1.39995e-10 2 6.698625649288341e-01 6.698625649193171e-01 9.51705e-12 9.15970e-11 3 2.145085580136423e+00 2.145085579986560e+00 1.49862e-10 4.56994e-09 * ----------------------------------------------------------------------------------------------------- 23 Ti 1 -5.659920954899250e-01 -5.659920955303813e-01 4.04563e-11 4.84532e-11 2 6.069328601927430e-01 6.069328601914937e-01 1.24922e-12 6.61058e-11 3 -6.211277440517442e-01 -6.211277440679670e-01 1.62228e-11 7.02973e-11 ----------------------------------------------------------------------------------------------------- 24 Ti 1 9.006398812665548e-01 9.006398812518969e-01 1.46579e-11 1.37858e-10 2 -1.374893211242588e+00 -1.374893211221513e+00 2.10751e-11 1.61561e-10 3 7.159509323176382e-01 7.159509321892631e-01 1.28375e-10 1.53679e-09 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -6.530907061093663e-02 -6.530907062497847e-02 1.40418e-11 8.61707e-10 2 -1.740656678484755e+00 -1.740656678507827e+00 2.30718e-11 2.56263e-10 3 1.390233781921955e+00 1.390233781908788e+00 1.31670e-11 1.83803e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 9.510351182654988e-01 9.510351182565249e-01 8.97393e-12 1.39091e-09 2 5.763431401885825e-01 5.763431401942714e-01 5.68889e-12 6.24039e-10 3 8.621467871438866e-01 8.621467871313384e-01 1.25482e-11 1.50362e-09 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -3.635619145578022e-01 -3.635619144969177e-01 6.08846e-11 9.47708e-11 2 1.686252525295225e+00 1.686252525248665e+00 4.65605e-11 1.75344e-10 3 1.040820767807253e-01 1.040820767588499e-01 2.18755e-11 4.34038e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 1.349685974116738e-01 1.349685973979608e-01 1.37129e-11 8.08726e-10 2 -1.339842406976686e-01 -1.339842406921484e-01 5.52017e-12 3.38362e-09 * 3 1.298863026218778e-01 1.298863026074229e-01 1.44548e-11 2.43745e-09 * ----------------------------------------------------------------------------------------------------- 29 Ti 1 1.009895755673859e+00 1.009895755632315e+00 4.15434e-11 8.51369e-10 2 8.865705674114142e-01 8.865705674481831e-01 3.67689e-11 1.45712e-09 3 -9.714945832421635e-01 -9.714945832410928e-01 1.07070e-12 3.41338e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 1.284823151770430e-01 1.284823151889488e-01 1.19058e-11 3.95565e-11 2 3.914954921503628e-01 3.914954921676413e-01 1.72785e-11 9.11096e-11 3 -5.562363960068657e-01 -5.562363960171589e-01 1.02932e-11 1.86001e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 4.804000835898751e-01 4.804000836083225e-01 1.84474e-11 3.05564e-10 2 -9.051249993028532e-01 -9.051249992991715e-01 3.68172e-12 5.14522e-11 3 7.968280935149723e-01 7.968280934816978e-01 3.32745e-11 1.78508e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 -4.854225186248672e-01 -4.854225186292647e-01 4.39754e-12 3.11510e-09 * 2 2.703596026727918e-01 2.703596025852125e-01 8.75793e-11 9.71579e-11 3 1.913144570713664e-01 1.913144570034840e-01 6.78824e-11 7.24959e-11 ----------------------------------------------------------------------------------------------------- * 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 = 13, direction = 3: |F_model - F_numer| error = ----------------------- = 1.05786e-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 = Al Ni Ti | a0 = 3.8569493710384757 | (Configuration in file "config-AlNiTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.011596785466261e-01 3.011596785372103e-01 9.41575e-12 2.84783e-10 2 4.432803017770469e-01 4.432803017879694e-01 1.09225e-11 5.49423e-09 * 3 1.679365609056551e-01 1.679365609180513e-01 1.23962e-11 9.41553e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -3.736737549036017e-01 -3.736737549060632e-01 2.46159e-12 2.28872e-10 2 -1.277719234954669e+00 -1.277719234899383e+00 5.52858e-11 7.80014e-11 3 6.526267730629031e-01 6.526267730791218e-01 1.62187e-11 2.26056e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -4.060874128660439e-01 -4.060874128200323e-01 4.60116e-11 1.19659e-10 2 1.076947054689901e+00 1.076947054685965e+00 3.93641e-12 5.48544e-09 * 3 6.515501241854891e-01 6.515501242113101e-01 2.58210e-11 9.08129e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 3.666589468374626e-01 3.666589468569786e-01 1.95160e-11 2.28108e-10 2 -6.186539183625254e-01 -6.186539183788077e-01 1.62823e-11 1.04386e-08 * 3 -3.636666854022159e+00 -3.636666853947392e+00 7.47669e-11 1.26180e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 8.213650661534107e-01 8.213650661592878e-01 5.87719e-12 2.68389e-10 2 1.981568910069166e-01 1.981568910020843e-01 4.83225e-12 2.01548e-09 3 4.740333364499508e-01 4.740333364619387e-01 1.19879e-11 8.06532e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 -5.025564056262988e-01 -5.025564056338259e-01 7.52709e-12 4.35154e-10 2 -9.354128048369326e-01 -9.354128047717225e-01 6.52101e-11 9.26708e-11 3 -3.597100029223786e-01 -3.597100029477701e-01 2.53914e-11 4.48032e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.051664530916974e+00 -1.051664530919629e+00 2.65454e-12 7.08356e-11 2 1.108970727690516e+00 1.108970727637417e+00 5.30982e-11 9.02479e-10 3 1.631349088687048e-01 1.631349088522596e-01 1.64452e-11 2.14368e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -4.596769265690914e-02 -4.596769266075729e-02 3.84815e-12 3.08818e-10 2 -1.892822966682342e-01 -1.892822966188704e-01 4.93638e-11 5.65453e-10 3 -7.082363152563452e-01 -7.082363152484719e-01 7.87337e-12 1.81900e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.864418512271773e-01 -1.864418512327106e-01 5.53332e-12 1.78303e-10 2 7.621924735962105e-01 7.621924735834895e-01 1.27209e-11 5.05555e-09 * 3 5.725130792689856e-01 5.725130792841673e-01 1.51816e-11 7.45943e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -7.658762287391623e-02 -7.658762285362185e-02 2.02944e-11 8.11312e-11 2 -7.884797598894515e-01 -7.884797598798821e-01 9.56946e-12 3.95857e-09 * 3 8.045595626401897e-01 8.045595626409628e-01 7.73159e-13 3.98598e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -1.925045589382771e+00 -1.925045589372202e+00 1.05687e-11 2.63141e-10 2 -1.529986181585234e+00 -1.529986181529304e+00 5.59297e-11 6.63120e-10 3 9.430280843415069e-02 9.430280855078949e-02 1.16639e-10 3.31978e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.532521803516094e+00 -1.532521803519548e+00 3.45324e-12 4.55754e-09 * 2 -6.118972150532350e-01 -6.118972150756533e-01 2.24183e-11 2.97650e-11 3 -1.454530489110171e+00 -1.454530489095293e+00 1.48788e-11 9.16254e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 6.193999996957256e-01 6.193999997489331e-01 5.32075e-11 1.96675e-10 2 -2.900862261947981e+00 -2.900862261982345e+00 3.43636e-11 1.74188e-10 3 -4.523852661579923e+00 -4.523852661623184e+00 4.32614e-11 2.92719e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 1.754878215831519e+00 1.754878215822100e+00 9.41913e-12 1.68405e-11 2 2.250342423690639e-01 2.250342423478884e-01 2.11755e-11 2.20928e-10 3 -1.302992017083384e+00 -1.302992017091667e+00 8.28293e-12 6.75507e-09 * ----------------------------------------------------------------------------------------------------- 15 Ti 1 -5.040807249248407e-01 -5.040807247924841e-01 1.32357e-10 1.54863e-10 2 -7.126283580773944e-02 -7.126283592692953e-02 1.19190e-10 1.01243e-10 3 1.460506811701858e+00 1.460506811692477e+00 9.38094e-12 1.58936e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 3.368832661741352e-01 3.368832661362826e-01 3.78527e-11 7.79532e-10 2 4.897514927041388e+00 4.897514926986775e+00 5.46123e-11 1.94132e-08 * 3 4.916017445087935e+00 4.916017445039608e+00 4.83267e-11 1.36278e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -7.690865514493118e-01 -7.690865513690704e-01 8.02414e-11 9.63469e-11 2 -1.257710395228038e+00 -1.257710395233519e+00 5.48139e-12 1.40877e-10 3 1.850040900964719e-01 1.850040900245437e-01 7.19282e-11 2.36432e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -1.662192823494998e+00 -1.662192823494510e+00 4.87610e-13 2.78867e-10 2 -3.691457551449366e-01 -3.691457553247266e-01 1.79790e-10 4.04951e-10 3 -1.137795939512670e+00 -1.137795939428108e+00 8.45621e-11 4.26841e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 6.166137852423366e-01 6.166137851585101e-01 8.38265e-11 2.31618e-08 * 2 -4.210300016481873e-01 -4.210300016760585e-01 2.78712e-11 4.74803e-10 3 3.699194591605779e-01 3.699194592472106e-01 8.66328e-11 5.72804e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 6.124626119652717e-01 6.124626120104152e-01 4.51434e-11 2.08410e-10 2 6.231959583810811e-01 6.231959584073138e-01 2.62327e-11 5.05730e-11 3 7.258487996946031e-02 7.258487996681696e-02 2.64334e-12 1.66362e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 8.496949547059707e-01 8.496949546581117e-01 4.78589e-11 4.93203e-10 2 -1.365716007057341e+00 -1.365716007295952e+00 2.38611e-10 4.60438e-10 3 -1.419660315348806e+00 -1.419660315329879e+00 1.89264e-11 2.53352e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 6.949572856043053e-01 6.949572855703826e-01 3.39226e-11 7.07898e-11 2 5.346743341237073e-02 5.346743337600029e-02 3.63704e-11 2.03681e-09 3 -9.472518845493937e-01 -9.472518845782694e-01 2.88757e-11 2.42471e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -8.183656005678323e-02 -8.183656002942501e-02 2.73582e-11 4.15192e-10 2 9.282912098875010e-02 9.282912093857562e-02 5.01745e-11 4.66795e-10 3 -3.033440448789892e-01 -3.033440449013728e-01 2.23836e-11 8.74242e-11 ----------------------------------------------------------------------------------------------------- 24 Ti 1 1.947023947313897e+00 1.947023947267874e+00 4.60230e-11 1.63975e-10 2 4.390692305303868e-01 4.390692305609702e-01 3.05834e-11 4.72926e-11 3 4.472824799629653e+00 4.472824799631774e+00 2.12097e-12 2.33272e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -1.312081092210015e+00 -1.312081092219911e+00 9.89520e-12 4.81407e-10 2 2.369545149275810e+00 2.369545149281777e+00 5.96723e-12 2.96324e-10 3 1.046186749577721e+00 1.046186749553459e+00 2.42617e-11 1.74333e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 1.570861789145321e+00 1.570861789109639e+00 3.56815e-11 1.13769e-09 2 -4.643606559436720e-01 -4.643606559953032e-01 5.16311e-11 3.84571e-09 * 3 1.935014098687735e+00 1.935014098732741e+00 4.50060e-11 2.51682e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 4.913362074455225e-01 4.913362074505209e-01 4.99839e-12 1.24119e-10 2 -7.193827842238070e-01 -7.193827841661730e-01 5.76340e-11 1.83971e-10 3 1.596430227582313e-01 1.596430226130847e-01 1.45147e-10 2.56124e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -4.270188582318679e-01 -4.270188582243337e-01 7.53425e-12 1.33292e-10 2 1.013498702739090e+00 1.013498702751942e+00 1.28517e-11 2.46126e-10 3 -4.180898968186767e-01 -4.180898967896880e-01 2.89887e-11 1.84842e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 1.460027543035491e+00 1.460027543035310e+00 1.80522e-13 2.23835e-10 2 1.835647160209341e+00 1.835647160251914e+00 4.25731e-11 1.15528e-10 3 -1.229912511028601e+00 -1.229912511037692e+00 9.09095e-12 1.14652e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -7.380914191691564e-01 -7.380914191657441e-01 3.41238e-12 6.96564e-09 * 2 -6.337913091288043e-01 -6.337913091247838e-01 4.02056e-12 1.67275e-09 3 9.726425253172560e-02 9.726425249829042e-02 3.34352e-11 3.48190e-09 * ----------------------------------------------------------------------------------------------------- 31 Al 1 -5.970034504465811e-01 -5.970034504719647e-01 2.53836e-11 7.09365e-10 2 -5.564004404999434e-01 -5.564004404928488e-01 7.09466e-12 3.40764e-10 3 -4.913769160013985e-01 -4.913769159786681e-01 2.27305e-11 7.01122e-09 * ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.513851537436546e-01 -2.513851537435872e-01 6.73350e-14 3.45342e-10 2 -4.282555157271421e-01 -4.282555157083646e-01 1.87775e-11 8.86464e-10 3 -3.622029149045002e-01 -3.622029149037110e-01 7.89202e-13 2.37747e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 15, direction = 2: |F_model - F_numer| error = ----------------------- = 1.67254e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.06110e-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 8.06110e-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.