!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_000 Supported species : Ag Al Au Cu Ni Pd Pt random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ag | a0 = 4.06355381012 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 4.436561419969497e-01 4.436561419396736e-01 5.72762e-11 1.12232e-10 2 -3.572320934088717e-01 -3.572320934244633e-01 1.55916e-11 1.08367e-11 3 -2.119790696532197e-01 -2.119790696537988e-01 5.79120e-13 5.70930e-11 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -3.911184001931056e-01 -3.911184002024156e-01 9.30994e-12 5.05240e-11 2 2.564142969272413e-01 2.564142969244496e-01 2.79166e-12 3.99836e-11 3 5.057401498789701e-01 5.057401498755991e-01 3.37097e-12 5.34111e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 9.153502601300869e-01 9.153502601321545e-01 2.06757e-12 2.51811e-11 2 2.615501240889860e-01 2.615501240994187e-01 1.04327e-11 8.31059e-11 3 -1.073190330399860e+00 -1.073190330398594e+00 1.26565e-12 2.46161e-11 ----------------------------------------------------------------------------------------------------- 4 Ag 1 4.565128846244463e-01 4.565128846224591e-01 1.98713e-12 6.58572e-11 2 7.987634469063006e-02 7.987634469307207e-02 2.44202e-12 3.12632e-11 3 1.112119610421783e+00 1.112119610417597e+00 4.18621e-12 3.70000e-11 ----------------------------------------------------------------------------------------------------- 5 Ag 1 3.181787256292752e-01 3.181787256200962e-01 9.17899e-12 2.42575e-11 2 1.950196421013394e-01 1.950196421081219e-01 6.78249e-12 1.85908e-10 3 2.746459120574589e-01 2.746459120474781e-01 9.98079e-12 3.26896e-10 * ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.801939340619945e-01 -6.801939340569682e-01 5.02631e-12 1.93571e-11 2 1.573411012551066e-01 1.573411012426787e-01 1.24279e-11 2.19334e-11 3 5.881972807517382e-01 5.881972807469436e-01 4.79461e-12 1.02910e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.698089417219331e-01 5.698089417153838e-01 6.54932e-12 5.19025e-11 2 -2.412185142297301e+00 -2.412185142296293e+00 1.00853e-12 4.06586e-11 3 -2.977362094080945e+00 -2.977362094073501e+00 7.44382e-12 2.35838e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.500968310644221e+00 -1.500968310639780e+00 4.44178e-12 5.32099e-11 2 -1.172232152513912e+00 -1.172232152521368e+00 7.45604e-12 6.11378e-11 3 -6.817547845164189e-01 -6.817547845135582e-01 2.86071e-12 8.72965e-11 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -2.669482208545051e-01 -2.669482208671231e-01 1.26180e-11 3.84055e-10 * 2 -2.335265257768146e+00 -2.335265257770178e+00 2.03215e-12 4.72933e-11 3 -3.281155298917806e+00 -3.281155298932708e+00 1.49019e-11 1.28691e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.532460705363756e-01 -6.532460705339332e-01 2.44238e-12 4.91189e-11 2 6.496903743355353e-01 6.496903743317851e-01 3.75022e-12 3.34570e-11 3 -1.224542311789766e+00 -1.224542311772943e+00 1.68232e-11 5.73497e-11 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -3.491070632175616e-01 -3.491070632385647e-01 2.10031e-11 1.34363e-10 2 -1.222349504999968e+00 -1.222349505001516e+00 1.54765e-12 4.27347e-11 3 1.433635432197206e+00 1.433635432198521e+00 1.31473e-12 8.58646e-12 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -1.680271093070945e-01 -1.680271092997100e-01 7.38443e-12 9.10633e-10 * 2 2.765228504868113e+00 2.765228504870409e+00 2.29683e-12 5.63736e-11 3 2.685085328065879e+00 2.685085328061484e+00 4.39559e-12 1.61391e-11 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -1.129338913072683e+00 -1.129338913071245e+00 1.43729e-12 5.79081e-11 2 -1.640643681665203e+00 -1.640643681676871e+00 1.16684e-11 7.48477e-11 3 -3.292625998324910e+00 -3.292625998325105e+00 1.95399e-13 6.67693e-11 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.924771787636507e-01 2.924771787650624e-01 1.41165e-12 4.98565e-11 2 7.249630698521139e-01 7.249630698513838e-01 7.30083e-13 3.29342e-11 3 -2.581060465764753e-01 -2.581060465872819e-01 1.08065e-11 4.08558e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.913611787910662e+00 2.913611787908346e+00 2.31637e-12 6.78231e-11 2 -4.131377932763031e-01 -4.131377932875518e-01 1.12487e-11 1.03315e-11 3 1.449697749296150e+00 1.449697749315879e+00 1.97296e-11 3.16234e-11 ----------------------------------------------------------------------------------------------------- 16 Ag 1 9.643887318348132e-01 9.643887318421743e-01 7.36111e-12 4.43460e-11 2 2.025972552941219e+00 2.025972552945380e+00 4.16067e-12 2.68385e-11 3 1.331595262414144e+00 1.331595262404855e+00 9.28968e-12 4.98273e-11 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -9.986046721919679e-01 -9.986046721930254e-01 1.05749e-12 5.24931e-11 2 8.813192196705405e-02 8.813192196694732e-02 1.06734e-13 1.78513e-11 3 8.815179367892342e-01 8.815179367920505e-01 2.81630e-12 2.68507e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 3.410286471158791e-01 3.410286470912837e-01 2.45954e-11 2.36847e-11 2 9.833758572429327e-01 9.833758572440192e-01 1.08646e-12 7.33658e-12 3 1.327423981252751e-01 1.327423981235354e-01 1.73961e-12 6.49941e-12 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -9.704484937368979e-01 -9.704484937429080e-01 6.01008e-12 1.72981e-11 2 -4.828664130225490e-01 -4.828664130163672e-01 6.18183e-12 1.68138e-10 3 -1.566546857482101e-01 -1.566546857438430e-01 4.36712e-12 3.11917e-11 ----------------------------------------------------------------------------------------------------- 20 Ag 1 8.220836031193509e-01 8.220836031252949e-01 5.94402e-12 6.49951e-11 2 -3.658964500927582e-02 -3.658964501375627e-02 4.48045e-12 3.76736e-11 3 -7.715870693026038e-01 -7.715870693275687e-01 2.49649e-11 3.81221e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -9.269116352939192e-01 -9.269116353036260e-01 9.70679e-12 2.88769e-11 2 -1.948214975809039e-01 -1.948214975823822e-01 1.47821e-12 7.24138e-11 3 7.037360577331130e-01 7.037360576979600e-01 3.51530e-11 4.92661e-11 ----------------------------------------------------------------------------------------------------- 22 Ag 1 7.328441798505295e-01 7.328441798527443e-01 2.21478e-12 1.85458e-11 2 2.437006774581956e+00 2.437006774587506e+00 5.55067e-12 6.66738e-11 3 2.621809833059027e+00 2.621809833060331e+00 1.30429e-12 1.76335e-11 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -5.718785408384310e-01 -5.718785408460201e-01 7.58904e-12 2.48845e-12 2 4.206602165073554e-01 4.206602165049946e-01 2.36083e-12 9.04932e-11 3 -4.821264418132626e-01 -4.821264418214232e-01 8.16058e-12 5.50610e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 8.812133969551483e-01 8.812133969501816e-01 4.96669e-12 1.19684e-11 2 9.871792390247799e-01 9.871792390312296e-01 6.44973e-12 1.12342e-10 3 -1.867715212688117e-01 -1.867715212770744e-01 8.26270e-12 1.34817e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.663921706365159e-01 -1.663921706473951e-01 1.08793e-11 3.56206e-11 2 -5.242602789909455e-01 -5.242602789920021e-01 1.05660e-12 5.33765e-10 * 3 8.388589851806576e-02 8.388589851836867e-02 3.02910e-13 2.28688e-11 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -7.931418152282249e-01 -7.931418152213087e-01 6.91625e-12 1.66308e-11 2 7.410117058921329e-01 7.410117058962041e-01 4.07119e-12 4.04541e-11 3 -6.842613728025073e-01 -6.842613728002421e-01 2.26519e-12 8.75378e-12 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.046507704252868e+00 1.046507704253227e+00 3.59268e-13 6.64668e-11 2 -2.816250797792841e+00 -2.816250797789592e+00 3.24896e-12 4.86566e-11 3 2.166175264943130e-01 2.166175265150463e-01 2.07333e-11 3.13257e-11 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.345395494457409e+00 -1.345395494460055e+00 2.64588e-12 8.37888e-11 2 1.317475636791487e+00 1.317475636787163e+00 4.32387e-12 6.79679e-12 3 -1.807325654336011e-01 -1.807325654214813e-01 1.21197e-11 6.29461e-11 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -3.987490208486198e-01 -3.987490208437366e-01 4.88320e-12 2.20996e-11 2 -6.807764112604492e-01 -6.807764112648466e-01 4.39737e-12 1.03052e-11 3 1.137038078811029e+00 1.137038078801226e+00 9.80349e-12 3.56440e-10 * ----------------------------------------------------------------------------------------------------- 30 Ag 1 -2.621077343110326e-01 -2.621077342859928e-01 2.50399e-11 2.60457e-11 2 1.719089037808036e-01 1.719089037797942e-01 1.00941e-12 6.49732e-11 3 7.686870275569949e-02 7.686870279512646e-02 3.94270e-11 4.85049e-10 * ----------------------------------------------------------------------------------------------------- 31 Ag 1 9.972529428742828e-02 9.972529428298271e-02 4.44557e-12 6.03814e-11 2 -5.910765493561427e-01 -5.910765493499044e-01 6.23834e-12 1.20388e-11 3 -9.308799709567768e-02 -9.308799709302001e-02 2.65767e-12 4.54533e-11 ----------------------------------------------------------------------------------------------------- 32 Ag 1 7.751901212375376e-01 7.751901212521255e-01 1.45879e-11 1.04194e-10 2 6.168809520940277e-01 6.168809520788775e-01 1.51502e-11 4.25360e-11 3 3.210044303549874e-01 3.210044303598855e-01 4.89814e-12 8.92535e-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 dicontinuities. Maximum error obtained for particle = 1, direction = 1: |F_model - F_numer| error = ----------------------- = 1.29100e-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 = Al | a0 = 3.99461650848 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.070475713169193e-01 3.070475713185904e-01 1.67105e-12 2.70459e-11 2 3.239779558544088e-01 3.239779558569412e-01 2.53236e-12 1.50117e-10 3 3.540145065304700e-01 3.540145065280287e-01 2.44127e-12 2.59460e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -5.845150857159723e-01 -5.845150857136114e-01 2.36089e-12 1.72026e-11 2 6.768837664939719e-01 6.768837665002784e-01 6.30651e-12 3.53487e-11 3 3.457189150699657e-01 3.457189150681670e-01 1.79862e-12 4.12381e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 -6.268668065206899e-01 -6.268668065119500e-01 8.73990e-12 1.92907e-11 2 2.719734279274331e-01 2.719734279277200e-01 2.86882e-13 3.92263e-11 3 -3.657080868879430e-01 -3.657080868879191e-01 2.39808e-14 1.55634e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 3.178425803963326e-01 3.178425803927107e-01 3.62188e-12 6.03009e-11 2 -3.306827955211858e-01 -3.306827955146015e-01 6.58434e-12 2.70746e-11 3 2.654639600248269e-01 2.654639600203834e-01 4.44350e-12 1.30365e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 6.199667395519979e-01 6.199667396153590e-01 6.33611e-11 8.65523e-11 2 -7.859222295079956e-01 -7.859222295024276e-01 5.56799e-12 9.72133e-11 3 -1.656516367834986e-01 -1.656516367827631e-01 7.35467e-13 4.28294e-10 * ----------------------------------------------------------------------------------------------------- 6 Al 1 1.485216601985088e-01 1.485216601997671e-01 1.25824e-12 2.70853e-11 2 1.232407612868843e-01 1.232407612901526e-01 3.26825e-12 6.25384e-12 3 1.499762928519993e-01 1.499762928544196e-01 2.42031e-12 2.86681e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.541019841089653e-01 2.541019841096795e-01 7.14262e-13 1.51455e-11 2 -4.016162577542849e-01 -4.016162577438410e-01 1.04439e-11 4.49568e-11 3 -2.331453623977123e-02 -2.331453623996689e-02 1.95653e-13 2.05259e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.859352185373318e-01 -7.859352185463454e-01 9.01357e-12 3.94801e-11 2 9.594341012397548e-01 9.594341012442514e-01 4.49663e-12 3.13879e-11 3 -2.014048992203230e-01 -2.014048992260680e-01 5.74499e-12 5.22415e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 1.837686681043510e-02 1.837686680833836e-02 2.09673e-12 2.91360e-11 2 2.190265738576517e-01 2.190265738592340e-01 1.58235e-12 1.49434e-11 3 4.277912773323448e-02 4.277912772556819e-02 7.66629e-12 3.18615e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 1.220549746810851e-01 1.220549746815698e-01 4.84737e-13 5.42812e-12 2 -9.804753615377598e-02 -9.804753614447348e-02 9.30250e-12 2.07665e-11 3 3.857880893608770e-02 3.857880892942586e-02 6.66184e-12 2.54688e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -8.198399030775638e-01 -8.198399030801595e-01 2.59570e-12 8.59002e-12 2 -4.432955748798351e-01 -4.432955748813137e-01 1.47865e-12 1.88473e-11 3 -7.619395768926247e-01 -7.619395768974702e-01 4.84546e-12 1.26688e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.944429757232278e-01 2.944429757211812e-01 2.04659e-12 5.44880e-11 2 -3.535261727385345e-01 -3.535261727451121e-01 6.57757e-12 5.25774e-12 3 2.097130935855427e-01 2.097130935851079e-01 4.34763e-13 8.18846e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.450268085407189e+00 -1.450268085407452e+00 2.62235e-13 9.79727e-12 2 -5.942753033768138e-01 -5.942753033928830e-01 1.60693e-11 1.27409e-11 3 -8.246155618062238e-01 -8.246155617956873e-01 1.05365e-11 1.45760e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 1.327649201250841e-01 1.327649201253440e-01 2.59931e-13 2.35585e-11 2 4.558000619512690e-01 4.558000619515918e-01 3.22797e-13 9.93039e-12 3 -3.377084990327194e-01 -3.377084990254949e-01 7.22450e-12 3.39689e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 8.757286251736028e-01 8.757286251624594e-01 1.11434e-11 3.12903e-11 2 -4.618447181266767e-01 -4.618447181305533e-01 3.87662e-12 8.08175e-11 3 1.388152909918890e+00 1.388152909917662e+00 1.22813e-12 8.05178e-12 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.774099016740644e-01 4.774099016802232e-01 6.15880e-12 4.15463e-11 2 8.730539655786371e-01 8.730539655785821e-01 5.50671e-14 1.20438e-10 3 -3.460873604691811e-01 -3.460873604640740e-01 5.10714e-12 6.50008e-12 ----------------------------------------------------------------------------------------------------- 17 Al 1 1.772310021220100e-01 1.772310021260421e-01 4.03205e-12 5.21400e-10 * 2 3.812213555549765e-01 3.812213555537506e-01 1.22591e-12 1.05069e-10 3 -2.089078066656464e-01 -2.089078066996972e-01 3.40508e-11 8.98321e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -3.827929573537520e-01 -3.827929573531220e-01 6.29996e-13 5.07138e-11 2 -5.943742424626355e-01 -5.943742424615717e-01 1.06382e-12 1.61571e-11 3 4.983664499896772e-01 4.983664499926894e-01 3.01220e-12 6.48004e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 -9.903554110829730e-01 -9.903554110829598e-01 1.32117e-14 2.68982e-11 2 -6.532109966684158e-01 -6.532109966657886e-01 2.62712e-12 2.01443e-11 3 2.375190219160885e-01 2.375190219096970e-01 6.39150e-12 1.61859e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 3.216257443815569e-01 3.216257443754352e-01 6.12166e-12 1.83797e-11 2 5.220249869065989e-02 5.220249869151457e-02 8.54677e-13 2.63605e-11 3 -3.668550567409329e-01 -3.668550567434769e-01 2.54397e-12 2.17243e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 7.822592966545446e-01 7.822592966546079e-01 6.32827e-14 1.64099e-10 2 -6.854367091332876e-02 -6.854367091456938e-02 1.24062e-12 7.38769e-11 3 2.017318990727673e-01 2.017318990738204e-01 1.05313e-12 2.58460e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.097691825923296e-01 2.097691825858730e-01 6.45664e-12 1.95724e-10 * 2 -3.811360908424579e-01 -3.811360908682306e-01 2.57727e-11 2.33113e-10 * 3 5.049975916631565e-02 5.049975915921889e-02 7.09676e-12 2.66413e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -5.149451520175120e-01 -5.149451520141520e-01 3.35998e-12 3.56637e-12 2 4.139870626777225e-01 4.139870626746947e-01 3.02780e-12 4.87360e-11 3 -4.001777652980614e-01 -4.001777653020666e-01 4.00513e-12 2.84319e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 8.517478463184310e-01 8.517478463144758e-01 3.95528e-12 7.47903e-11 2 7.697930760508942e-01 7.697930760497141e-01 1.18006e-12 2.94899e-11 3 -1.294619395948989e-01 -1.294619395943650e-01 5.33906e-13 5.17966e-12 ----------------------------------------------------------------------------------------------------- 25 Al 1 3.314761252955045e-01 3.314761253081211e-01 1.26166e-11 8.11129e-12 2 -1.258948581085032e-02 -1.258948580749733e-02 3.35299e-12 3.35654e-10 * 3 -5.896707779355272e-02 -5.896707779713228e-02 3.57957e-12 4.87413e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.547132938614811e+00 -1.547132938588173e+00 2.66378e-11 3.18180e-10 * 2 4.496189648466208e-01 4.496189648536726e-01 7.05180e-12 3.07199e-12 3 -4.026344728670517e-01 -4.026344728813698e-01 1.43181e-11 1.90719e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 -2.308932587798927e-01 -2.308932587859902e-01 6.09746e-12 1.46925e-11 2 -1.464768506445342e-03 -1.464768517393268e-03 1.09479e-11 5.64368e-11 3 -2.215646511096334e-01 -2.215646511272735e-01 1.76401e-11 6.64753e-11 ----------------------------------------------------------------------------------------------------- 28 Al 1 3.979851875547495e-01 3.979851875554167e-01 6.67244e-13 4.32683e-11 2 -3.010643492994280e-01 -3.010643492951414e-01 4.28657e-12 2.31500e-11 3 -2.675561473957072e-01 -2.675561473951676e-01 5.39568e-13 2.53237e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -5.047654164176751e-01 -5.047654164143843e-01 3.29081e-12 3.38871e-11 2 -1.496407296814696e+00 -1.496407296811848e+00 2.84772e-12 6.06040e-11 3 -6.475329336320654e-01 -6.475329336311101e-01 9.55347e-13 2.95793e-11 ----------------------------------------------------------------------------------------------------- 30 Al 1 1.172676564875256e+00 1.172676564876286e+00 1.03095e-12 1.88183e-11 2 7.279256634960809e-01 7.279256634980953e-01 2.01439e-12 5.94075e-11 3 -8.327072330855508e-01 -8.327072330832016e-01 2.34923e-12 1.35447e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 5.842024891250094e-01 5.842024891238351e-01 1.17428e-12 2.31386e-11 2 -2.356718134569917e-02 -2.356718134728111e-02 1.58195e-12 2.66642e-11 3 1.179300195512413e+00 1.179300195514768e+00 2.35478e-12 3.04767e-10 * ----------------------------------------------------------------------------------------------------- 32 Al 1 4.107799484574894e-02 4.107799484927445e-02 3.52551e-12 3.37870e-11 2 3.034294352160934e-01 3.034294352138686e-01 2.22483e-12 2.20456e-11 3 1.600980301207106e+00 1.600980301205690e+00 1.41553e-12 6.55476e-12 ----------------------------------------------------------------------------------------------------- * 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 dicontinuities. Maximum error obtained for particle = 27, direction = 2: |F_model - F_numer| error = ----------------------- = 7.47417e-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. MONOATOMIC STRUCTURE -- Species = Au | a0 = 4.05616664886 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.354378730124860e+00 1.354378730117189e+00 7.67120e-12 5.32643e-11 2 1.335236333402739e+00 1.335236333402663e+00 7.57172e-14 7.41212e-11 3 1.176448602538777e+00 1.176448602538985e+00 2.08056e-13 4.34985e-11 ----------------------------------------------------------------------------------------------------- 2 Au 1 -4.894173973388679e-01 -4.894173973463636e-01 7.49578e-12 2.79917e-11 2 -7.314098365959461e-01 -7.314098366368134e-01 4.08673e-11 5.83468e-11 3 5.659674799665203e-01 5.659674799730174e-01 6.49714e-12 5.00053e-11 ----------------------------------------------------------------------------------------------------- 3 Au 1 -5.741829885787952e-01 -5.741829885667018e-01 1.20934e-11 3.68318e-11 2 6.606439415104751e-01 6.606439415042945e-01 6.18061e-12 1.27233e-11 3 -8.189921771427531e-01 -8.189921771429600e-01 2.06946e-13 9.02567e-12 ----------------------------------------------------------------------------------------------------- 4 Au 1 9.062584810406914e-01 9.062584810404972e-01 1.94178e-13 3.32027e-11 2 -1.795658135335108e-01 -1.795658135404143e-01 6.90351e-12 6.08452e-11 3 -5.880757632239439e-01 -5.880757632254039e-01 1.45994e-12 8.78098e-11 ----------------------------------------------------------------------------------------------------- 5 Au 1 -1.657478099900337e-01 -1.657478099812144e-01 8.81931e-12 1.70560e-10 2 1.322539284414616e+00 1.322539284410371e+00 4.24483e-12 5.97571e-11 3 1.336473535159685e+00 1.336473535155015e+00 4.66938e-12 5.21616e-11 ----------------------------------------------------------------------------------------------------- 6 Au 1 -1.123075832857273e+00 -1.123075832859863e+00 2.58993e-12 1.12887e-11 2 -3.794595363807236e-01 -3.794595363769023e-01 3.82128e-12 8.86224e-12 3 8.633323469993274e-01 8.633323470056545e-01 6.32716e-12 9.31258e-11 ----------------------------------------------------------------------------------------------------- 7 Au 1 -7.327898633257790e-01 -7.327898633580211e-01 3.22421e-11 4.87235e-11 2 7.710438901223021e-01 7.710438901366123e-01 1.43102e-11 2.79610e-11 3 -4.173897247922376e-01 -4.173897248138060e-01 2.15684e-11 1.08636e-10 ----------------------------------------------------------------------------------------------------- 8 Au 1 5.527033585870079e-01 5.527033585988779e-01 1.18699e-11 6.66365e-11 2 -1.100653298534055e+00 -1.100653298512629e+00 2.14258e-11 3.57203e-11 3 -1.105892213185650e+00 -1.105892213192026e+00 6.37645e-12 8.27913e-11 ----------------------------------------------------------------------------------------------------- 9 Au 1 1.345122794362622e+00 1.345122794366195e+00 3.57248e-12 1.44333e-11 2 6.078717010317868e-01 6.078717010271775e-01 4.60931e-12 4.72764e-11 3 1.530819307131512e+00 1.530819307131496e+00 1.57652e-14 4.68687e-11 ----------------------------------------------------------------------------------------------------- 10 Au 1 -9.084033974669435e-01 -9.084033974663939e-01 5.49671e-13 3.00794e-11 2 -1.268885509799726e+00 -1.268885509800025e+00 2.98872e-13 6.73128e-12 3 1.341556798231436e+00 1.341556798235883e+00 4.44711e-12 3.02200e-11 ----------------------------------------------------------------------------------------------------- 11 Au 1 -1.776568624987674e+00 -1.776568624985220e+00 2.45359e-12 3.75631e-11 2 -2.305301003023236e+00 -2.305301003013819e+00 9.41780e-12 5.12577e-11 3 -3.020865261443348e+00 -3.020865261445478e+00 2.12985e-12 1.15596e-10 ----------------------------------------------------------------------------------------------------- 12 Au 1 1.211031258724088e+00 1.211031258718502e+00 5.58642e-12 9.35090e-11 2 -1.444693781499730e+00 -1.444693781502904e+00 3.17368e-12 7.47806e-11 3 -8.130633013176187e-01 -8.130633013200443e-01 2.42562e-12 1.23931e-11 ----------------------------------------------------------------------------------------------------- 13 Au 1 5.107194635853708e-01 5.107194635927547e-01 7.38387e-12 2.28677e-11 2 5.307541783463526e-01 5.307541783429673e-01 3.38529e-12 1.27322e-10 3 -1.039607253675829e+00 -1.039607253679530e+00 3.70082e-12 6.68989e-11 ----------------------------------------------------------------------------------------------------- 14 Au 1 -1.171118188745885e+00 -1.171118188749671e+00 3.78608e-12 2.28117e-10 * 2 -1.459446935991674e+00 -1.459446935990726e+00 9.47464e-13 3.77218e-11 3 1.461346091998468e+00 1.461346091992122e+00 6.34603e-12 3.69444e-11 ----------------------------------------------------------------------------------------------------- 15 Au 1 5.608499502130883e-01 5.608499502286241e-01 1.55358e-11 5.03889e-11 2 1.999339033217743e-01 1.999339033362111e-01 1.44368e-11 6.49826e-11 3 -9.731945398855274e-01 -9.731945398758833e-01 9.64406e-12 1.95589e-11 ----------------------------------------------------------------------------------------------------- 16 Au 1 1.368063185263972e+00 1.368063185264497e+00 5.25135e-13 4.08111e-11 2 1.778085221993233e+00 1.778085222005623e+00 1.23894e-11 4.08102e-11 3 -8.990021918241361e-01 -8.990021918141852e-01 9.95093e-12 7.34098e-11 ----------------------------------------------------------------------------------------------------- 17 Au 1 6.150483984736866e-01 6.150483984783163e-01 4.62963e-12 7.02699e-11 2 1.207881346727391e+00 1.207881346727418e+00 2.66454e-14 5.96354e-11 3 1.611874161160764e-01 1.611874161186881e-01 2.61169e-12 3.43979e-11 ----------------------------------------------------------------------------------------------------- 18 Au 1 -3.121247985601677e+00 -3.121247985569541e+00 3.21356e-11 1.03822e-10 2 1.511326600426335e+00 1.511326600435171e+00 8.83671e-12 9.51059e-11 3 -3.929456981487859e-01 -3.929456981487350e-01 5.09592e-14 8.78894e-11 ----------------------------------------------------------------------------------------------------- 19 Au 1 -1.277227055025533e+00 -1.277227055016353e+00 9.17977e-12 1.22029e-10 2 -6.254277671047722e-01 -6.254277671070302e-01 2.25797e-12 7.96880e-11 3 5.883059197127274e-02 5.883059197189718e-02 6.24445e-13 1.76888e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 9.366001801417039e-01 9.366001801264758e-01 1.52280e-11 1.24410e-10 2 -2.373499624704569e-01 -2.373499624475101e-01 2.29468e-11 2.64173e-11 3 -1.306197969900398e+00 -1.306197969901717e+00 1.31872e-12 2.57820e-11 ----------------------------------------------------------------------------------------------------- 21 Au 1 2.324351354710383e+00 2.324351354711691e+00 1.30784e-12 6.72178e-11 2 -2.105446566201802e+00 -2.105446566207943e+00 6.14087e-12 8.71938e-11 3 5.592729462247047e-01 5.592729462243992e-01 3.05533e-13 7.66702e-11 ----------------------------------------------------------------------------------------------------- 22 Au 1 -4.687678892328563e-01 -4.687678892422098e-01 9.35346e-12 3.83168e-11 2 -5.155029427826296e-01 -5.155029427917641e-01 9.13447e-12 2.08895e-11 3 1.077439154403689e+00 1.077439154408314e+00 4.62541e-12 3.50105e-10 * ----------------------------------------------------------------------------------------------------- 23 Au 1 -1.038689212232204e+00 -1.038689212231056e+00 1.14841e-12 2.40150e-11 2 1.594346593150895e+00 1.594346593149633e+00 1.26255e-12 9.94937e-12 3 -1.472417725410057e+00 -1.472417725414092e+00 4.03477e-12 1.13407e-11 ----------------------------------------------------------------------------------------------------- 24 Au 1 1.984147426945805e+00 1.984147426967667e+00 2.18621e-11 4.29430e-11 2 9.063659532174206e-01 9.063659532110790e-01 6.34159e-12 3.10451e-11 3 6.174555443075358e-01 6.174555443031869e-01 4.34885e-12 3.54782e-11 ----------------------------------------------------------------------------------------------------- 25 Au 1 4.306528221856945e-01 4.306528221889971e-01 3.30264e-12 4.03416e-11 2 4.598855652019438e-02 4.598855652468003e-02 4.48565e-12 6.98300e-11 3 4.068043199182104e-01 4.068043199169469e-01 1.26349e-12 1.83170e-11 ----------------------------------------------------------------------------------------------------- 26 Au 1 -8.879892348330916e-01 -8.879892348285757e-01 4.51583e-12 1.07598e-11 2 1.951533441010618e+00 1.951533441008368e+00 2.24976e-12 5.20002e-11 3 2.927622218630484e+00 2.927622218630390e+00 9.41469e-14 4.48734e-11 ----------------------------------------------------------------------------------------------------- 27 Au 1 -8.287155529292192e-01 -8.287155529331039e-01 3.88478e-12 9.98763e-11 2 9.299511406658283e-01 9.299511406728277e-01 6.99940e-12 1.24091e-11 3 -6.509767321249730e-01 -6.509767321258543e-01 8.81295e-13 3.92634e-11 ----------------------------------------------------------------------------------------------------- 28 Au 1 1.683169362931765e+00 1.683169362928129e+00 3.63576e-12 3.30627e-11 2 -1.584229969884607e+00 -1.584229969879328e+00 5.27933e-12 1.11307e-11 3 -8.809637862206822e-01 -8.809637862227589e-01 2.07678e-12 2.07263e-11 ----------------------------------------------------------------------------------------------------- 29 Au 1 7.339589858103608e-01 7.339589858092764e-01 1.08435e-12 4.38769e-11 2 6.173007694162678e-01 6.173007694167132e-01 4.45421e-13 5.11674e-09 * 3 2.261818102977859e+00 2.261818102982551e+00 4.69225e-12 1.28746e-11 ----------------------------------------------------------------------------------------------------- 30 Au 1 -1.016959259916873e+00 -1.016959259931942e+00 1.50686e-11 1.86344e-11 2 -1.227224471512386e+00 -1.227224471513337e+00 9.50795e-13 8.81322e-11 3 6.059881185184470e-01 6.059881185069813e-01 1.14657e-11 1.25113e-11 ----------------------------------------------------------------------------------------------------- 31 Au 1 -1.371472027939616e+00 -1.371472027939638e+00 2.19824e-14 2.04303e-11 2 4.572937301296081e-01 4.572937301207174e-01 8.89072e-12 6.73749e-11 3 -1.725445874533041e+00 -1.725445874531048e+00 1.99329e-12 8.35947e-11 ----------------------------------------------------------------------------------------------------- 32 Au 1 4.353165679012216e-01 4.353165679010828e-01 1.38889e-13 1.12872e-10 2 -1.263499190092582e+00 -1.263499190095241e+00 2.65832e-12 1.50191e-11 3 -8.473323622650237e-01 -8.473323622656570e-01 6.33271e-13 2.76140e-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 dicontinuities. Maximum error obtained for particle = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 9.75384e-11 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 = Cu | a0 = 3.58983612061 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 9.391529489794399e-01 9.391529489877887e-01 8.34877e-12 1.40409e-11 2 8.968123440006687e-01 8.968123440044181e-01 3.74945e-12 1.69472e-11 3 1.150361140886766e+00 1.150361140883863e+00 2.90301e-12 9.23086e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -1.632289646322707e+00 -1.632289646361380e+00 3.86724e-11 3.56025e-10 * 2 -1.979496974626908e+00 -1.979496974627321e+00 4.13003e-13 3.16196e-11 3 -8.619979815501402e-01 -8.619979814182057e-01 1.31934e-10 3.47450e-10 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 -1.553757819404330e+00 -1.553757819402672e+00 1.65801e-12 1.06426e-11 2 -2.256899255377710e-01 -2.256899255331321e-01 4.63887e-12 4.03048e-10 * 3 2.909877036852599e-01 2.909877036709458e-01 1.43140e-11 1.47967e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.215287975804977e-01 6.215287976016637e-01 2.11660e-11 3.02589e-10 * 2 -5.133900327026618e-01 -5.133900327053044e-01 2.64255e-12 1.40193e-11 3 -5.906299737456340e-01 -5.906299737505185e-01 4.88454e-12 5.64648e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.292582501399423e-01 3.292582501475840e-01 7.64167e-12 5.80878e-11 2 3.072404176169492e-01 3.072404176168553e-01 9.39249e-14 1.55713e-09 * 3 1.607784792348601e-01 1.607784792734143e-01 3.85542e-11 5.52422e-10 * ----------------------------------------------------------------------------------------------------- 6 Cu 1 -4.227835182668762e-01 -4.227835182649327e-01 1.94350e-12 1.21480e-11 2 1.467222823113886e-01 1.467222823140701e-01 2.68152e-12 1.79199e-11 3 8.279548975035704e-01 8.279548975035630e-01 7.43849e-15 1.69271e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.871893168181588e-01 -1.871893168201075e-01 1.94866e-12 9.32940e-12 2 7.966776090841216e-01 7.966776090668896e-01 1.72320e-11 9.86775e-11 3 -6.052523614567665e-01 -6.052523614600224e-01 3.25584e-12 3.70096e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 3.289818246914439e+00 3.289818246904315e+00 1.01235e-11 1.15742e-10 2 8.742691512988110e-01 8.742691512687407e-01 3.00703e-11 5.78931e-11 3 -1.211903134413048e+00 -1.211903134412193e+00 8.55316e-13 2.73841e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.867643359384268e+00 -1.867643359369348e+00 1.49205e-11 4.93112e-11 2 -1.410108506727339e+00 -1.410108506725351e+00 1.98819e-12 1.94322e-11 3 2.833879898135897e-01 2.833879898071441e-01 6.44562e-12 7.48063e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 1.761359470496423e+00 1.761359470499140e+00 2.71716e-12 6.31837e-11 2 1.169769711928281e+00 1.169769711924728e+00 3.55294e-12 6.56788e-11 3 6.219583359784769e-01 6.219583359704643e-01 8.01259e-12 1.02448e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 1.604696047125488e+00 1.604696047129308e+00 3.82072e-12 1.23339e-10 2 1.329731535502230e+00 1.329731535498136e+00 4.09384e-12 1.11584e-11 3 -1.752650785204450e+00 -1.752650785206156e+00 1.70641e-12 5.92453e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 1.727715870560073e-01 1.727715870550717e-01 9.35640e-13 4.31825e-11 2 1.757211786341144e+00 1.757211786368758e+00 2.76141e-11 2.74907e-10 3 -2.013181427025964e+00 -2.013181427020107e+00 5.85754e-12 6.82210e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.367767079039305e+00 1.367767079036043e+00 3.26184e-12 5.64193e-12 2 1.285685916727820e+00 1.285685916730499e+00 2.67875e-12 1.29008e-11 3 3.215469265439907e-01 3.215469265313098e-01 1.26809e-11 1.80088e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -5.563946865736330e-01 -5.563946865750972e-01 1.46416e-12 1.99295e-11 2 -6.549608947999919e-01 -6.549608948026751e-01 2.68319e-12 2.36211e-11 3 6.791614584802432e-01 6.791614584716570e-01 8.58624e-12 1.70538e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -2.659230041666733e-01 -2.659230041819289e-01 1.52556e-11 5.11922e-11 2 -1.287201788320272e+00 -1.287201788321015e+00 7.43183e-13 4.53078e-11 3 -1.185525375913546e+00 -1.185525375910937e+00 2.60836e-12 5.55497e-10 * ----------------------------------------------------------------------------------------------------- 16 Cu 1 -7.669189089368273e-01 -7.669189089358581e-01 9.69225e-13 4.28502e-12 2 1.596617466454832e-01 1.596617466554667e-01 9.98357e-12 6.26644e-11 3 -1.250780836839659e+00 -1.250780836839714e+00 5.46230e-14 1.10486e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -4.154459664029520e-01 -4.154459663918578e-01 1.10942e-11 2.85845e-11 2 4.343326805173122e-01 4.343326805414932e-01 2.41809e-11 3.41545e-11 3 -1.051784671963018e+00 -1.051784671965154e+00 2.13607e-12 5.29761e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -2.142481062575491e+00 -2.142481062579566e+00 4.07541e-12 8.44609e-11 2 -4.846974847493782e-01 -4.846974847521208e-01 2.74258e-12 2.41793e-11 3 1.522944943952888e+00 1.522944943947697e+00 5.19162e-12 9.50817e-12 ----------------------------------------------------------------------------------------------------- 19 Cu 1 4.808125129830856e-01 4.808125130004054e-01 1.73198e-11 9.43217e-11 2 -4.802761730554765e-01 -4.802761730513322e-01 4.14435e-12 7.63488e-11 3 9.341346119177650e-01 9.341346119332737e-01 1.55087e-11 3.09984e-10 * ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.396493169115964e-01 -3.396493168828293e-01 2.87671e-11 3.06102e-10 * 2 -4.656331736596875e-01 -4.656331736569880e-01 2.69956e-12 7.40574e-12 3 -6.798669780044260e-01 -6.798669780545882e-01 5.01622e-11 4.32793e-09 * ----------------------------------------------------------------------------------------------------- 21 Cu 1 -5.021879319481093e-01 -5.021879319474407e-01 6.68576e-13 1.08809e-11 2 -7.219422795931215e-01 -7.219422796012948e-01 8.17324e-12 3.79238e-11 3 1.398517140929675e-01 1.398517140918016e-01 1.16596e-12 1.68384e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -5.511591806700377e-01 -5.511591806644927e-01 5.54501e-12 3.50848e-11 2 -1.527447947659847e-01 -1.527447947717248e-01 5.74008e-12 3.37223e-11 3 2.086050582496753e-01 2.086050582565092e-01 6.83389e-12 3.26560e-10 * ----------------------------------------------------------------------------------------------------- 23 Cu 1 -4.443978340325834e-01 -4.443978340294396e-01 3.14382e-12 2.38469e-11 2 5.281543245880900e-01 5.281543245862922e-01 1.79778e-12 8.58746e-12 3 -5.319882904151332e-01 -5.319882904104776e-01 4.65561e-12 2.51940e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.312812747008264e+00 1.312812747001940e+00 6.32383e-12 6.27198e-11 2 9.187244469472140e-01 9.187244469531057e-01 5.89173e-12 2.65509e-11 3 8.298164951921531e-01 8.298164952016893e-01 9.53626e-12 8.86193e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.639192933111119e+00 -1.639192933101963e+00 9.15579e-12 1.03662e-10 2 -3.343229936807038e+00 -3.343229936804481e+00 2.55707e-12 4.20730e-12 3 2.766969322733277e+00 2.766969322721574e+00 1.17035e-11 5.00400e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 4.300727123238007e+00 4.300727123231549e+00 6.45795e-12 2.42304e-11 2 4.483701726728971e-01 4.483701726998528e-01 2.69557e-11 5.83774e-11 3 -3.354464207426416e+00 -3.354464207425202e+00 1.21414e-12 1.33702e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -4.909982981473104e-01 -4.909982981526962e-01 5.38575e-12 1.71224e-11 2 3.955152677118939e-01 3.955152677140309e-01 2.13696e-12 5.86103e-11 3 3.670510913803698e-01 3.670510913797075e-01 6.62304e-13 2.77930e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -3.612926276683207e+00 -3.612926276682435e+00 7.71827e-13 1.40865e-11 2 5.193152382307934e-01 5.193152382306555e-01 1.37890e-13 6.76903e-12 3 3.937919894210860e+00 3.937919894218924e+00 8.06377e-12 5.72640e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 1.216718960341058e+00 1.216718960332176e+00 8.88267e-12 1.35318e-11 2 -1.312559037650399e+00 -1.312559037628061e+00 2.23386e-11 6.10159e-11 3 -8.215883696764728e-01 -8.215883696899151e-01 1.34424e-11 8.69145e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 3.465228000420116e-01 3.465228000470241e-01 5.01249e-12 7.66146e-11 2 7.876321694480544e-01 7.876321694374846e-01 1.05698e-11 7.10584e-11 3 1.582719991400524e+00 1.582719991407960e+00 7.43539e-12 9.26157e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -7.986617650154232e-01 -7.986617650094192e-01 6.00398e-12 3.79646e-11 2 -2.409465874020372e-02 -2.409465876401777e-02 2.38140e-11 1.16032e-10 3 -7.682850107162963e-01 -7.682850107186994e-01 2.40308e-12 1.87794e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 4.460542544273321e-01 4.460542544258830e-01 1.44912e-12 4.36374e-11 2 3.001988601630798e-01 3.001988601583407e-01 4.73904e-12 1.16550e-11 3 5.374934909373411e-02 5.374934909195690e-02 1.77721e-12 3.05798e-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 dicontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 9.88354e-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 = Ni | a0 = 3.48714447021 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 9.647685591722353e-01 9.647685591649474e-01 7.28784e-12 6.96253e-11 2 1.083402707595336e+00 1.083402707614903e+00 1.95666e-11 6.16274e-11 3 1.098846936421078e+00 1.098846936424414e+00 3.33644e-12 2.88303e-12 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -5.971969219035355e-01 -5.971969219099333e-01 6.39788e-12 1.32017e-11 2 -3.363473987852217e+00 -3.363473987858592e+00 6.37490e-12 4.48819e-11 3 3.401353062923527e-01 3.401353062815194e-01 1.08333e-11 2.41051e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.692196114526817e+00 -1.692196114549906e+00 2.30893e-11 3.67570e-11 2 8.897886696550869e-01 8.897886696548871e-01 1.99729e-13 3.13346e-11 3 -1.287325293670414e+00 -1.287325293674696e+00 4.28146e-12 4.08882e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.138028938680391e+00 1.138028938703797e+00 2.34059e-11 1.97931e-10 2 -8.854407430826008e-01 -8.854407430801871e-01 2.41374e-12 4.09640e-11 3 8.486852120766433e-01 8.486852120868127e-01 1.01694e-11 1.37487e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -8.257911867464457e-01 -8.257911867434770e-01 2.96874e-12 9.74609e-12 2 -3.554829654390076e-01 -3.554829654453808e-01 6.37318e-12 1.05312e-10 3 5.991922238424068e-01 5.991922238298133e-01 1.25935e-11 8.09399e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 3.066637412757551e+00 3.066637412765687e+00 8.13616e-12 1.02603e-10 2 1.479300883048253e+00 1.479300883049168e+00 9.14602e-13 1.00389e-10 3 -4.194148971144058e+00 -4.194148971143779e+00 2.78888e-13 9.16600e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 2.417264704514132e+00 2.417264704515532e+00 1.39977e-12 1.07137e-11 2 -5.947778292375254e+00 -5.947778292368901e+00 6.35314e-12 9.59703e-11 3 -1.110483050753580e+00 -1.110483050751071e+00 2.50955e-12 3.81180e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -6.999598822066953e+00 -6.999598822069360e+00 2.40696e-12 1.11227e-10 2 3.058943727441020e+00 3.058943727445707e+00 4.68736e-12 4.49099e-11 3 1.448077106450657e+00 1.448077106457143e+00 6.48637e-12 8.30496e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.444120191413358e+00 -1.444120191413276e+00 8.17124e-14 1.67824e-11 2 8.197362863539653e-01 8.197362863586662e-01 4.70091e-12 1.17539e-10 3 -6.640903533541801e-01 -6.640903533485633e-01 5.61684e-12 3.33914e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 3.530242657365641e+00 3.530242657353412e+00 1.22289e-11 1.20570e-11 2 1.515430921634570e+00 1.515430921622798e+00 1.17724e-11 8.53759e-11 3 -3.385410571475917e+00 -3.385410571464581e+00 1.13363e-11 1.56461e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -9.375272901377533e-01 -9.375272901155237e-01 2.22296e-11 5.19417e-11 2 -1.694789817876972e+00 -1.694789817882482e+00 5.51026e-12 6.98874e-11 3 3.504743421668590e+00 3.504743421660060e+00 8.52962e-12 6.91438e-11 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -2.520253427479728e+00 -2.520253427460793e+00 1.89351e-11 4.23857e-11 2 -6.406186747858670e-01 -6.406186747769625e-01 8.90443e-12 3.34343e-11 3 3.221173413775037e+00 3.221173413773166e+00 1.87095e-12 5.21725e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 2.218435241738293e+00 2.218435241731401e+00 6.89182e-12 4.19065e-11 2 2.565560119838190e+00 2.565560119839920e+00 1.73062e-12 2.78284e-11 3 -7.789598621716493e-01 -7.789598621681124e-01 3.53684e-12 8.86341e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.109231269744358e+00 -1.109231269745585e+00 1.22635e-12 4.85796e-11 2 -1.169626294562450e+00 -1.169626294573808e+00 1.13587e-11 1.02438e-11 3 1.270801016079124e+00 1.270801016080529e+00 1.40488e-12 8.63467e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.954631597873462e-01 4.954631597740204e-01 1.33258e-11 1.00810e-11 2 1.884671670903219e+00 1.884671670901895e+00 1.32383e-12 9.28158e-11 3 -1.587745049236441e+00 -1.587745049214164e+00 2.22771e-11 6.52445e-11 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.235373148886313e+00 -1.235373148896016e+00 9.70335e-12 1.98557e-11 2 1.099233919247697e+00 1.099233919252220e+00 4.52283e-12 1.00010e-10 3 -2.320860625922231e+00 -2.320860625923061e+00 8.29559e-13 5.41842e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 9.732873631047413e-01 9.732873631024432e-01 2.29805e-12 7.21885e-11 2 1.125542103024234e+00 1.125542103016240e+00 7.99449e-12 7.05840e-11 3 -1.492356352070437e-01 -1.492356352114302e-01 4.38646e-12 2.15524e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -9.514059032614555e-01 -9.514059032545021e-01 6.95333e-12 8.84315e-12 2 -8.492666291411444e-01 -8.492666291507366e-01 9.59222e-12 1.95573e-10 3 -1.191732043501570e+00 -1.191732043503215e+00 1.64535e-12 1.55838e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.546349054957840e+00 1.546349054954088e+00 3.75167e-12 1.24982e-10 2 -1.278385234099757e+00 -1.278385234087945e+00 1.18114e-11 5.63334e-11 3 -6.232534759542093e-01 -6.232534759592521e-01 5.04274e-12 3.44007e-11 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -7.674234382988133e-01 -7.674234383215520e-01 2.27387e-11 3.44654e-11 2 1.772769817411852e+00 1.772769817381476e+00 3.03761e-11 4.80600e-11 3 -6.825214443988825e-01 -6.825214443988279e-01 5.46230e-14 3.47379e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.338475112321404e+00 1.338475112329532e+00 8.12728e-12 3.67151e-12 2 -4.640861935998062e-01 -4.640861936141360e-01 1.43298e-11 2.14173e-10 3 2.924986923840690e+00 2.924986923846862e+00 6.17195e-12 1.47664e-11 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.753786345732874e-01 2.753786345727262e-01 5.61273e-13 5.66042e-12 2 9.855660972747130e-01 9.855660972794206e-01 4.70757e-12 8.47257e-11 3 5.643482926838888e+00 5.643482926840318e+00 1.42997e-12 2.44276e-11 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.188560296310823e+00 -1.188560296304829e+00 5.99387e-12 2.62743e-11 2 1.499842671708706e+00 1.499842671712414e+00 3.70792e-12 1.22428e-10 3 -1.287013777292275e+00 -1.287013777292542e+00 2.67342e-13 3.35187e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -6.861714514604452e-01 -6.861714514554486e-01 4.99667e-12 2.58160e-11 2 -1.278118217773301e+00 -1.278118217769000e+00 4.30078e-12 2.88152e-11 3 -9.839360323551141e-01 -9.839360323638956e-01 8.78153e-12 3.73690e-12 ----------------------------------------------------------------------------------------------------- 25 Ni 1 8.180045922964116e-01 8.180045922386757e-01 5.77359e-11 8.77005e-11 2 -7.215258686658532e-01 -7.215258686689829e-01 3.12972e-12 9.02245e-12 3 -7.829926214626864e-01 -7.829926214899200e-01 2.72335e-11 8.69073e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.601446746510172e+00 -1.601446746533600e+00 2.34281e-11 1.38127e-10 2 2.225225034952911e+00 2.225225034948678e+00 4.23350e-12 1.68705e-11 3 -2.961814772695792e+00 -2.961814772687450e+00 8.34222e-12 3.86708e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -3.410012554662754e+00 -3.410012554656274e+00 6.48015e-12 3.78528e-11 2 -2.853154045922679e+00 -2.853154045924716e+00 2.03704e-12 1.17038e-10 3 3.731242607402941e+00 3.731242607418900e+00 1.59592e-11 9.31455e-11 ----------------------------------------------------------------------------------------------------- 28 Ni 1 4.551022581025600e-01 4.551022581050484e-01 2.48840e-12 5.07867e-11 2 -8.885891140874916e-02 -8.885891141373498e-02 4.98582e-12 4.16390e-11 3 1.117944421869233e-03 1.117944435168080e-03 1.32988e-11 3.40121e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 3.036944275666783e+00 3.036944275673712e+00 6.92868e-12 9.05702e-11 2 -3.553892950501742e+00 -3.553892950495985e+00 5.75673e-12 1.01030e-12 3 -3.777945145675405e+00 -3.777945145667376e+00 8.02913e-12 7.40972e-11 ----------------------------------------------------------------------------------------------------- 30 Ni 1 9.474859458937809e-01 9.474859458889776e-01 4.80327e-12 2.05050e-11 2 -3.205009429107337e-01 -3.205009429109625e-01 2.28817e-13 1.09510e-10 3 1.490720653400759e+00 1.490720653399519e+00 1.23945e-12 1.59708e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 5.722214642349994e-01 5.722214642324318e-01 2.56761e-12 2.52144e-11 2 7.320469081484315e-01 7.320469081555745e-01 7.14295e-12 2.97715e-11 3 -6.932337287110403e-01 -6.932337286943991e-01 1.66411e-11 1.84110e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 2.172219388242323e+00 2.172219388243738e+00 1.41531e-12 4.71472e-11 2 2.727938231759944e+00 2.727938231753269e+00 6.67510e-12 2.30249e-10 3 2.339496762471458e+00 2.339496762472614e+00 1.15596e-12 7.44294e-12 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 1.18958e-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 = Pd | a0 = 3.87874031067 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 4.853072895742503e-01 4.853072895609311e-01 1.33193e-11 1.09759e-10 2 5.513645668918152e-01 5.513645669017024e-01 9.88720e-12 1.86736e-10 3 5.239654162277718e-01 5.239654162528904e-01 2.51186e-11 6.44428e-11 ----------------------------------------------------------------------------------------------------- 2 Pd 1 8.481324964529958e-02 8.481324963476145e-02 1.05381e-11 1.14927e-11 2 -8.832209318149778e-01 -8.832209318242850e-01 9.30711e-12 3.28904e-11 3 -3.429979218634403e+00 -3.429979218627675e+00 6.72795e-12 9.27658e-12 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -1.796215113821827e+00 -1.796215113811638e+00 1.01890e-11 5.91975e-11 2 -2.005904710947658e+00 -2.005904710904008e+00 4.36504e-11 4.21561e-11 3 1.016440903180621e+00 1.016440903183905e+00 3.28448e-12 4.27505e-11 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -1.082311735257320e+00 -1.082311735258701e+00 1.38134e-12 1.15440e-10 2 -4.712022986337152e-01 -4.712022986370349e-01 3.31979e-12 6.98041e-11 3 1.484661229127129e+00 1.484661229137352e+00 1.02229e-11 2.39011e-11 ----------------------------------------------------------------------------------------------------- 5 Pd 1 4.138333887267535e-02 4.138333887939376e-02 6.71841e-12 7.14267e-11 2 -1.463480703712124e+00 -1.463480703711883e+00 2.41140e-13 8.24008e-12 3 -1.231247054509350e+00 -1.231247054480950e+00 2.84004e-11 7.49429e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -1.513705594977054e-01 -1.513705595198504e-01 2.21450e-11 3.31370e-11 2 1.905756181398245e-01 1.905756181506365e-01 1.08121e-11 8.71663e-11 3 8.755949118207931e-01 8.755949118208888e-01 9.57012e-14 8.29924e-09 * ----------------------------------------------------------------------------------------------------- 7 Pd 1 -1.156078842947926e+00 -1.156078842924549e+00 2.33766e-11 2.57119e-11 2 9.524950202284272e-01 9.524950202261988e-01 2.22844e-12 1.12769e-10 3 -5.908163240528833e-02 -5.908163241151040e-02 6.22207e-12 7.63711e-11 ----------------------------------------------------------------------------------------------------- 8 Pd 1 2.542294844770372e+00 2.542294844777423e+00 7.05080e-12 2.04551e-09 * 2 1.852011937021582e+00 1.852011937003330e+00 1.82523e-11 4.26326e-11 3 2.618268091019246e+00 2.618268091001323e+00 1.79230e-11 7.22924e-11 ----------------------------------------------------------------------------------------------------- 9 Pd 1 4.547813863777057e-02 4.547813863594090e-02 1.82968e-12 1.59514e-10 2 7.086957506539061e-02 7.086957507108915e-02 5.69854e-12 5.52078e-11 3 1.193172363952491e-02 1.193172363875580e-02 7.69114e-13 1.63553e-11 ----------------------------------------------------------------------------------------------------- 10 Pd 1 8.295002808685287e-02 8.295002808395148e-02 2.90139e-12 4.22798e-11 2 7.360240883086226e-01 7.360240883020972e-01 6.52545e-12 6.67037e-10 * 3 -9.186006208553080e-02 -9.186006208410405e-02 1.42675e-12 8.01468e-10 * ----------------------------------------------------------------------------------------------------- 11 Pd 1 -5.799018153485910e-01 -5.799018153537830e-01 5.19207e-12 1.89926e-10 2 1.494783703518597e+00 1.494783703519144e+00 5.46674e-13 8.61968e-11 3 2.365683187578428e+00 2.365683187602917e+00 2.44893e-11 2.14385e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 6.829370509985032e-01 6.829370510126652e-01 1.41620e-11 2.67831e-11 2 -7.033749377462277e-01 -7.033749377511881e-01 4.96037e-12 3.30340e-10 * 3 4.209981286562297e-01 4.209981286628399e-01 6.61021e-12 1.36354e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 1.051524088432026e+00 1.051524088425960e+00 6.06648e-12 2.36000e-11 2 4.799434629316044e-01 4.799434629242602e-01 7.34424e-12 5.69427e-11 3 -3.982986498789153e-01 -3.982986498664360e-01 1.24793e-11 1.37379e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -1.250562756863744e+00 -1.250562756859659e+00 4.08429e-12 1.08349e-11 2 -1.522618697382124e+00 -1.522618697379323e+00 2.80065e-12 1.72273e-11 3 1.453157400813973e+00 1.453157400817093e+00 3.11950e-12 3.85250e-11 ----------------------------------------------------------------------------------------------------- 15 Pd 1 3.338040803927728e-01 3.338040804019307e-01 9.15784e-12 2.84206e-11 2 1.294580694180111e+00 1.294580694175738e+00 4.37361e-12 4.19562e-11 3 -6.808371861006625e-01 -6.808371860896854e-01 1.09771e-11 6.64360e-11 ----------------------------------------------------------------------------------------------------- 16 Pd 1 7.502494858762853e-01 7.502494858639084e-01 1.23769e-11 6.70728e-11 2 -6.359162278252365e-01 -6.359162278378053e-01 1.25688e-11 2.32324e-11 3 -3.281199292770025e-01 -3.281199292872747e-01 1.02722e-11 9.47342e-11 ----------------------------------------------------------------------------------------------------- 17 Pd 1 1.279953620805251e+00 1.279953620809808e+00 4.55747e-12 5.59939e-11 2 1.319316506822099e+00 1.319316506817844e+00 4.25548e-12 7.23859e-11 3 3.432468557732686e-01 3.432468557914615e-01 1.81929e-11 2.72640e-11 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -2.587183929478621e+00 -2.587183929482400e+00 3.77920e-12 7.00484e-11 2 1.746228824995984e+00 1.746228824999614e+00 3.62932e-12 5.46738e-11 3 -6.126175247665552e+00 -6.126175247655215e+00 1.03366e-11 7.20686e-11 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -1.102393069509455e+00 -1.102393069517085e+00 7.62923e-12 3.86686e-11 2 -4.352420930961317e+00 -4.352420930952752e+00 8.56559e-12 3.19300e-11 3 2.603377534981746e+00 2.603377534985068e+00 3.32179e-12 9.89298e-11 ----------------------------------------------------------------------------------------------------- 20 Pd 1 1.131923864860335e-01 1.131923865052822e-01 1.92487e-11 1.73957e-10 2 5.459091712114340e-02 5.459091712882240e-02 7.67900e-12 8.84569e-11 3 -9.736271912459359e-01 -9.736271912520638e-01 6.12788e-12 4.37539e-12 ----------------------------------------------------------------------------------------------------- 21 Pd 1 9.462369245015214e-01 9.462369245129603e-01 1.14388e-11 2.51754e-10 2 9.514620130630063e-01 9.514620129992092e-01 6.37971e-11 5.78896e-11 3 6.165426286138057e-01 6.165426286126930e-01 1.11267e-12 9.43743e-10 * ----------------------------------------------------------------------------------------------------- 22 Pd 1 2.143570571296033e-01 2.143570571274145e-01 2.18880e-12 1.36314e-11 2 -4.146198978069839e+00 -4.146198978077783e+00 7.94387e-12 8.35350e-11 3 -3.109313511002790e+00 -3.109313511003992e+00 1.20171e-12 4.93654e-11 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -1.292088318541256e+00 -1.292088318538259e+00 2.99760e-12 6.30458e-11 2 1.121184297570054e+00 1.121184297574468e+00 4.41469e-12 5.92484e-11 3 -1.702523799683526e+00 -1.702523799671676e+00 1.18499e-11 3.12099e-11 ----------------------------------------------------------------------------------------------------- 24 Pd 1 3.421920892960457e+00 3.421920892948150e+00 1.23066e-11 5.15525e-11 2 -1.070174672906621e+00 -1.070174672898811e+00 7.81042e-12 8.78566e-11 3 2.588073557887065e+00 2.588073557890588e+00 3.52296e-12 9.23484e-12 ----------------------------------------------------------------------------------------------------- 25 Pd 1 8.646431199604309e-01 8.646431199716065e-01 1.11756e-11 1.01662e-10 2 2.553911853616825e-01 2.553911853360567e-01 2.56258e-11 3.58692e-11 3 2.523486576901536e-01 2.523486576957231e-01 5.56954e-12 6.28077e-11 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -3.856042898747815e-01 -3.856042898711707e-01 3.61078e-12 1.16984e-10 2 -1.040779598712459e+00 -1.040779598700339e+00 1.21205e-11 6.33540e-11 3 1.123232212432366e+00 1.123232212427937e+00 4.42890e-12 1.20393e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -1.608487015628251e+00 -1.608487015614851e+00 1.34006e-11 9.94522e-11 2 2.903428566328260e+00 2.903428566329797e+00 1.53655e-12 9.32054e-11 3 3.919307489176210e-01 3.919307489123869e-01 5.23409e-12 3.58026e-11 ----------------------------------------------------------------------------------------------------- 28 Pd 1 1.637077153839930e+00 1.637077153850892e+00 1.09621e-11 7.79687e-12 2 -1.212304179648188e+00 -1.212304179647438e+00 7.50289e-13 4.59861e-11 3 -1.319861686112100e+00 -1.319861686115397e+00 3.29736e-12 4.76292e-11 ----------------------------------------------------------------------------------------------------- 29 Pd 1 3.228794515559366e-01 3.228794515573307e-01 1.39416e-12 9.71405e-11 2 1.733403052447533e+00 1.733403052423544e+00 2.39888e-11 3.46951e-11 3 -5.949744137095894e-01 -5.949744137161471e-01 6.55775e-12 5.10973e-11 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -1.321873772556284e+00 -1.321873772565775e+00 9.49085e-12 1.24377e-10 2 -1.212741494978709e+00 -1.212741494984704e+00 5.99565e-12 4.04909e-11 3 -2.042374163569034e-01 -2.042374163819391e-01 2.50357e-11 1.41562e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -7.845130513158158e-02 -7.845130512681366e-02 4.76792e-12 3.20176e-11 2 4.359087505437920e+00 4.359087505430331e+00 7.58860e-12 2.87379e-11 3 3.142576117353808e+00 3.142576117346918e+00 6.88960e-12 5.67453e-11 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -5.084796780686313e-01 -5.084796780581256e-01 1.05057e-11 3.20388e-12 2 -1.346403172094463e+00 -1.346403172084197e+00 1.02665e-11 4.82196e-10 * 3 -1.581892307046002e+00 -1.581892307041268e+00 4.73399e-12 5.66898e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 1.70053e-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 = Pt | a0 = 3.92180156708 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 2.257442100192620e+00 2.257442100197807e+00 5.18696e-12 1.89938e-10 2 2.181906293526748e+00 2.181906293526162e+00 5.86198e-13 2.88326e-10 3 1.957997619243511e+00 1.957997619255460e+00 1.19491e-11 1.64838e-10 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -3.255549917279342e+00 -3.255549917271972e+00 7.37055e-12 9.19260e-11 2 -2.936384211513481e+00 -2.936384211510360e+00 3.12106e-12 8.52518e-11 3 -1.212673519994213e+00 -1.212673520009717e+00 1.55038e-11 5.58447e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -3.763217301447474e+00 -3.763217301414590e+00 3.28835e-11 1.12856e-10 2 -2.072015855740960e+00 -2.072015855728569e+00 1.23914e-11 7.87241e-11 3 -1.712815482751104e+00 -1.712815482742082e+00 9.02234e-12 8.67051e-11 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -8.727158268861362e-01 -8.727158268827427e-01 3.39351e-12 6.56557e-11 2 -6.786239478352120e-01 -6.786239478545925e-01 1.93805e-11 1.20165e-11 3 -2.361554092769987e+00 -2.361554092728624e+00 4.13634e-11 1.28546e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 1.034766670540046e+00 1.034766670543222e+00 3.17657e-12 4.93372e-11 2 9.868034676337958e-01 9.868034676162620e-01 1.75338e-11 1.03610e-10 3 8.031275427141158e-01 8.031275426955822e-01 1.85336e-11 3.29425e-12 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.771010057207612e+00 -1.771010057194325e+00 1.32869e-11 4.73313e-11 2 -1.081018216298371e+00 -1.081018216289151e+00 9.22018e-12 1.96306e-08 * 3 2.237742432775577e+00 2.237742432782850e+00 7.27329e-12 1.33491e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.333855960581723e+00 -1.333855960586049e+00 4.32565e-12 7.33880e-11 2 2.190604601919564e+00 2.190604601925369e+00 5.80425e-12 1.55365e-10 3 -8.562960670661202e-01 -8.562960670720188e-01 5.89861e-12 3.86288e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 4.667549250761140e+00 4.667549251140740e+00 3.79600e-10 2.09123e-09 * 2 1.749502243726946e+00 1.749502243672455e+00 5.44904e-11 2.02934e-10 3 -3.057063726864206e+00 -3.057063727905990e+00 1.04178e-09 1.89791e-09 * ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.551366601979762e+00 1.551366602005845e+00 2.60834e-11 1.84966e-10 2 -5.463186594119221e-01 -5.463186594850434e-01 7.31213e-11 2.38240e-09 * 3 1.774438685048041e+00 1.774438685151548e+00 1.03507e-10 1.25913e-09 * ----------------------------------------------------------------------------------------------------- 10 Pt 1 2.055209453967485e+00 2.055209453964818e+00 2.66676e-12 5.16445e-11 2 -5.265178703836686e-01 -5.265178703760465e-01 7.62213e-12 4.55007e-11 3 -3.112937560796770e+00 -3.112937560781293e+00 1.54770e-11 1.76515e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -5.672880467763351e+00 -5.672880467705045e+00 5.83062e-11 1.34674e-10 2 -8.093067492421516e-02 -8.093067489242393e-02 3.17912e-11 9.77328e-11 3 1.489508760365285e+00 1.489508760364371e+00 9.14158e-13 5.24540e-11 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -3.540930102868265e+00 -3.540930102810539e+00 5.77258e-11 3.56973e-10 2 -1.414742137656603e-01 -1.414742137851194e-01 1.94591e-11 1.34876e-10 3 1.130167693491490e+00 1.130167693506125e+00 1.46350e-11 1.26030e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 4.717981803559137e+00 4.717981803552861e+00 6.27587e-12 7.20819e-11 2 4.983122994138055e-01 4.983122994058138e-01 7.99172e-12 2.31940e-11 3 -4.113029791585075e+00 -4.113029791585689e+00 6.14619e-13 3.99352e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.716281041838475e+00 -1.716281041839300e+00 8.25340e-13 1.05045e-11 2 -2.146280436116879e+00 -2.146280436111723e+00 5.15588e-12 1.75325e-10 3 2.418754012355143e+00 2.418754012354334e+00 8.08686e-13 1.35221e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 2.975446499701897e+00 2.975446499692831e+00 9.06564e-12 2.20734e-10 2 -2.950416041685355e+00 -2.950416041664909e+00 2.04459e-11 1.60804e-10 3 -6.526413004820365e+00 -6.526413004824597e+00 4.23128e-12 1.48446e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 1.666820667769968e+00 1.666820667768881e+00 1.08713e-12 1.28914e-10 2 4.888398144508078e+00 4.888398144505218e+00 2.85993e-12 8.18829e-11 3 -7.265020660175749e-01 -7.265020660117474e-01 5.82756e-12 1.38633e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 2.490947135208667e+00 2.490947135203188e+00 5.47828e-12 4.17733e-11 2 1.999281244537065e+00 1.999281244541818e+00 4.75331e-12 2.52909e-10 3 7.124165148368239e-01 7.124165147663218e-01 7.05020e-11 1.21938e-09 * ----------------------------------------------------------------------------------------------------- 18 Pt 1 -8.600448355259538e-01 -8.600448355422833e-01 1.63295e-11 3.47504e-10 2 -1.628486576555011e+00 -1.628486576567544e+00 1.25335e-11 1.33160e-10 3 4.025134486545233e+00 4.025134486551036e+00 5.80336e-12 6.73763e-11 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -1.471517298221538e+00 -1.471517298219305e+00 2.23288e-12 5.83489e-11 2 7.551221120468145e-01 7.551221120382074e-01 8.60700e-12 2.49051e-11 3 -1.524997579122766e+00 -1.524997579147415e+00 2.46492e-11 8.31022e-11 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.802393144918453e+00 1.802393145198626e+00 2.80173e-10 4.00028e-09 * 2 9.453379876842420e-02 9.453379882936297e-02 6.09388e-11 8.15278e-10 * 3 -1.797448457549881e+00 -1.797448458052227e+00 5.02346e-10 6.00445e-09 * ----------------------------------------------------------------------------------------------------- 21 Pt 1 2.142745950556868e+00 2.142745950536223e+00 2.06453e-11 1.33213e-10 2 -1.228306051298838e+00 -1.228306051326560e+00 2.77223e-11 5.64691e-11 3 3.375701197283473e+00 3.375701197290577e+00 7.10410e-12 5.96119e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -6.575799257795948e-01 -6.575799257747448e-01 4.85001e-12 7.42130e-11 2 -1.500253912180184e+00 -1.500253912229100e+00 4.89160e-11 1.91885e-10 3 6.738357262768290e-01 6.738357262841822e-01 7.35323e-12 6.50890e-11 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.953197107124544e+00 -1.953197107124448e+00 9.50351e-14 5.16487e-11 2 2.291033421878025e+00 2.291033421883733e+00 5.70877e-12 1.44794e-10 3 -2.272996644537151e+00 -2.272996644546603e+00 9.45199e-12 8.25171e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -3.840797262772169e+00 -3.840797262760862e+00 1.13065e-11 9.85754e-11 2 -5.511785745297598e+00 -5.511785745332858e+00 3.52598e-11 1.13326e-10 3 -5.697359010684858e-01 -5.697359010673639e-01 1.12188e-12 1.05841e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -9.757744018635192e+00 -9.757744018609769e+00 2.54232e-11 1.84651e-10 2 -7.038493222681753e+00 -7.038493222693129e+00 1.13758e-11 3.02602e-11 3 -5.437682882059351e+00 -5.437682882050790e+00 8.56115e-12 2.38085e-11 ----------------------------------------------------------------------------------------------------- 26 Pt 1 7.569647422224962e+00 7.569647422234070e+00 9.10738e-12 9.94893e-11 2 7.390256370885326e+00 7.390256370886427e+00 1.10134e-12 5.05178e-11 3 -1.517037340674118e+00 -1.517037340656361e+00 1.77571e-11 1.94496e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 6.319700136514907e+00 6.319700136526722e+00 1.18154e-11 7.81331e-12 2 -4.686322266133801e+00 -4.686322266157113e+00 2.33120e-11 8.02896e-11 3 6.306772783853254e+00 6.306772783842517e+00 1.07372e-11 5.71418e-11 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -2.639112858623730e+00 -2.639112858648203e+00 2.44729e-11 4.40834e-11 2 4.012907871262269e+00 4.012907871263247e+00 9.77884e-13 1.75424e-11 3 4.288442529218069e+00 4.288442529230573e+00 1.25038e-11 1.58351e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -1.401803455155610e+00 -1.401803455115538e+00 4.00715e-11 5.34996e-11 2 -5.179605777230709e-01 -5.179605777142223e-01 8.84859e-12 8.20715e-11 3 3.836163829542329e+00 3.836163829544770e+00 2.44071e-12 1.59841e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 5.004633087258625e-03 5.004633041853793e-03 4.54048e-11 2.11571e-10 2 3.787145497188336e+00 3.787145497186025e+00 2.31060e-12 8.25700e-11 3 3.994575939808638e+00 3.994575939878599e+00 6.99605e-11 1.98636e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 3.733752852920745e+00 3.733752852926750e+00 6.00453e-12 2.95817e-11 2 4.416611094058276e+00 4.416611094018377e+00 3.98996e-11 1.66648e-10 3 -2.462346065511339e-01 -2.462346065467385e-01 4.39537e-12 2.38952e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -4.825368861932158e-01 -4.825368861940658e-01 8.49931e-13 6.06061e-11 2 -1.970829981807493e+00 -1.970829981798454e+00 9.03944e-12 1.00759e-10 3 -1.979361029129511e+00 -1.979361029134279e+00 4.76841e-12 2.52447e-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 dicontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 9.07256e-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 = Ag Al Au Cu Ni Pd Pt | a0 = 3.76637322055 | (Configuration in file "config-AgAlAuCuNiPdPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -2.479054423585427e+00 -2.479054423549459e+00 3.59686e-11 2.66311e-11 2 -2.404465711644717e+00 -2.404465711641025e+00 3.69171e-12 2.42943e-11 3 -1.160198722960280e+00 -1.160198722945487e+00 1.47926e-11 5.45088e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 6.824644897066558e+00 6.824644897081973e+00 1.54152e-11 2.34177e-11 2 1.368929861317253e+00 1.368929861296642e+00 2.06108e-11 3.32454e-10 3 -6.551855593959056e+00 -6.551855593957571e+00 1.48503e-12 4.16164e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -2.678192113343260e+00 -2.678192113395065e+00 5.18057e-11 2.56435e-10 2 -5.142202765092672e+00 -5.142202765114288e+00 2.16156e-11 2.47500e-11 3 3.562251105824193e+00 3.562251105837626e+00 1.34328e-11 3.35065e-12 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.838378692483685e+00 -3.838378692468377e+00 1.53073e-11 2.34349e-10 2 3.129331682472679e-01 3.129331682576024e-01 1.03345e-11 5.81389e-11 3 6.381003253887330e+00 6.381003253884925e+00 2.40519e-12 1.07871e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 -3.801118082574924e+00 -3.801118082567898e+00 7.02682e-12 6.51070e-11 2 -1.682274691224027e+00 -1.682274691230973e+00 6.94578e-12 5.03841e-12 3 -9.369032699534118e+00 -9.369032699493671e+00 4.04476e-11 1.33586e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.601247606403069e+00 1.601247606402493e+00 5.75984e-13 9.46834e-11 2 1.066766570838058e+00 1.066766570856353e+00 1.82947e-11 1.06928e-10 3 -1.957475355022170e+00 -1.957475355016383e+00 5.78737e-12 1.29511e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 6.294277435132842e+00 6.294277435126560e+00 6.28209e-12 6.14104e-11 2 -2.048883636596284e+00 -2.048883636612438e+00 1.61542e-11 7.04006e-11 3 6.200209131717200e+00 6.200209131767192e+00 4.99920e-11 4.78657e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 7.756457134126242e-01 7.756457134098050e-01 2.81919e-12 1.52727e-11 2 3.732695813988870e+00 3.732695813964418e+00 2.44524e-11 1.38690e-10 3 2.012863231712818e+00 2.012863231704212e+00 8.60556e-12 4.59384e-11 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -3.042135724997387e+00 -3.042135725003113e+00 5.72564e-12 9.02887e-11 2 3.757516428299755e+00 3.757516428288878e+00 1.08771e-11 4.53984e-11 3 -2.346308468554577e+00 -2.346308468531462e+00 2.31148e-11 1.34365e-10 ----------------------------------------------------------------------------------------------------- 10 Au 1 1.762252390708369e+00 1.762252390720051e+00 1.16824e-11 3.89333e-11 2 1.085304074761949e+00 1.085304074757520e+00 4.42979e-12 8.11571e-11 3 -1.529920082487608e+00 -1.529920082468441e+00 1.91673e-11 2.59247e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -2.686572612946248e+00 -2.686572612975784e+00 2.95355e-11 9.05089e-11 2 -1.389889195722208e+00 -1.389889195717703e+00 4.50506e-12 6.05724e-10 * 3 -8.242137151614715e-01 -8.242137151256967e-01 3.57747e-11 8.66254e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -1.188310110060797e+00 -1.188310110072741e+00 1.19442e-11 1.75041e-10 2 -7.908154350582018e-02 -7.908154346448261e-02 4.13376e-11 3.50309e-11 3 1.340867927822198e+00 1.340867927843904e+00 2.17060e-11 1.09072e-10 ----------------------------------------------------------------------------------------------------- 13 Au 1 1.003344373984753e+00 1.003344373980654e+00 4.09939e-12 7.08618e-11 2 1.457374419231853e+00 1.457374419214667e+00 1.71858e-11 7.06155e-11 3 -2.813994627988189e+00 -2.813994628004702e+00 1.65135e-11 1.03158e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -8.973892759793756e-01 -8.973892759793747e-01 8.88178e-16 8.36300e-11 2 -1.059557914519181e+00 -1.059557914520155e+00 9.74554e-13 5.32363e-11 3 1.017919747994067e+00 1.017919747992203e+00 1.86429e-12 8.99649e-11 ----------------------------------------------------------------------------------------------------- 15 Au 1 2.046829378089686e+00 2.046829378087084e+00 2.60192e-12 4.08837e-11 2 4.199544461812553e+00 4.199544461807428e+00 5.12479e-12 2.52168e-10 3 -6.148096158030268e+00 -6.148096158037699e+00 7.43139e-12 3.53051e-11 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.025514312123380e+00 -1.025514312091501e+00 3.18785e-11 6.08036e-10 * 2 7.345492717349325e-01 7.345492717910758e-01 5.61433e-11 3.67586e-11 3 -4.145533302242294e+00 -4.145533302228569e+00 1.37250e-11 2.06466e-11 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.609743805339481e+00 -1.609743805356032e+00 1.65510e-11 2.29889e-10 2 -2.082812196622948e+00 -2.082812196637030e+00 1.40816e-11 2.07431e-10 3 -1.425749272611267e+00 -1.425749272605484e+00 5.78315e-12 9.27107e-11 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -1.110561776920732e+01 -1.110561776914639e+01 6.09308e-11 3.32944e-10 2 -2.202697143963430e+00 -2.202697144001445e+00 3.80149e-11 2.37916e-11 3 -9.759206932642822e+00 -9.759206932617213e+00 2.56097e-11 1.55316e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 -1.025269503964321e+00 -1.025269503952270e+00 1.20506e-11 7.85880e-11 2 -5.892763708521127e+00 -5.892763708513177e+00 7.95009e-12 5.06253e-11 3 3.303406391943846e+00 3.303406391983802e+00 3.99556e-11 1.02290e-09 * ----------------------------------------------------------------------------------------------------- 20 Al 1 -2.291526236535111e+00 -2.291526236596753e+00 6.16422e-11 2.46440e-10 2 1.873419322472959e+00 1.873419322443214e+00 2.97449e-11 8.33260e-11 3 2.114177324199124e+00 2.114177324186842e+00 1.22826e-11 1.49791e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 4.984881374914700e+00 4.984881374905854e+00 8.84626e-12 9.89999e-11 2 -4.531851705237527e+00 -4.531851705226799e+00 1.07274e-11 8.01128e-11 3 4.864739695770025e-01 4.864739695919822e-01 1.49798e-11 7.73498e-11 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.051511395200907e+00 1.051511395182058e+00 1.88489e-11 7.97058e-10 * 2 -6.383535621671125e+00 -6.383535621668862e+00 2.26308e-12 1.19591e-10 3 3.704012312124001e+00 3.704012312116747e+00 7.25375e-12 1.82193e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -1.361671789741629e+00 -1.361671789732209e+00 9.42046e-12 8.92961e-11 2 1.112272495301879e+00 1.112272495267489e+00 3.43907e-11 1.91974e-10 3 -1.169455107092339e+00 -1.169455107077025e+00 1.53135e-11 7.09868e-11 ----------------------------------------------------------------------------------------------------- 24 Pd 1 9.812198744211448e+00 9.812198744168922e+00 4.25260e-11 1.41727e-10 2 -1.893348503433326e+00 -1.893348503412847e+00 2.04792e-11 9.27023e-11 3 9.294248469214001e+00 9.294248469241735e+00 2.77343e-11 1.59432e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.589771774665153e-02 -2.589771773156682e-02 1.50847e-11 1.70547e-10 2 -3.421384269535653e-01 -3.421384269479333e-01 5.63199e-12 3.86886e-11 3 -5.946131736016663e-02 -5.946131735205256e-02 8.11407e-12 1.11215e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -2.373817098678188e+00 -2.373817098676375e+00 1.81233e-12 1.16517e-10 2 2.319999360698897e+00 2.319999360704923e+00 6.02585e-12 8.16760e-11 3 2.545999381147931e+00 2.545999381120005e+00 2.79257e-11 6.23861e-11 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -5.669666782096630e+00 -5.669666782078014e+00 1.86162e-11 1.05398e-10 2 5.464671494092229e+00 5.464671494111989e+00 1.97602e-11 1.18321e-10 3 5.499810195053739e+00 5.499810195052056e+00 1.68310e-12 1.82553e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 6.161645880362652e-01 6.161645880384528e-01 2.18758e-12 5.80875e-11 2 -6.704081884019317e-01 -6.704081883953008e-01 6.63092e-12 3.37963e-11 3 -8.119815316866146e-01 -8.119815316873157e-01 7.01106e-13 6.08261e-11 ----------------------------------------------------------------------------------------------------- 29 Au 1 6.069473548038735e+00 6.069473548048973e+00 1.02380e-11 1.78572e-10 2 5.391793459358572e+00 5.391793459359024e+00 4.51195e-13 3.49276e-11 3 -2.949091980640423e+00 -2.949091980646291e+00 5.86775e-12 1.81073e-11 ----------------------------------------------------------------------------------------------------- 30 Ag 1 4.654257904136078e+00 4.654257904141472e+00 5.39391e-12 1.59158e-10 2 2.157729106324249e+00 2.157729106336873e+00 1.26241e-11 1.05820e-10 3 1.457926505944284e+00 1.457926505936203e+00 8.08131e-12 5.35614e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 7.696658629736894e-01 7.696658629702082e-01 3.48122e-12 4.99413e-11 2 -4.690893784619053e-01 -4.690893785432894e-01 8.13840e-11 8.14573e-11 3 1.240633583224985e+00 1.240633583224964e+00 2.13163e-14 4.45541e-11 ----------------------------------------------------------------------------------------------------- 32 Au 1 -1.166519160905914e+00 -1.166519160876844e+00 2.90703e-11 3.42235e-11 2 2.239501023090514e+00 2.239501023097759e+00 7.24487e-12 2.59370e-11 3 2.859772336586948e+00 2.859772336572092e+00 1.48557e-11 1.11896e-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 dicontinuities. Maximum error obtained for particle = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 5.82472e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.18958e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.18958e-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.