!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 Supported species : H Ni random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = H | a0 = 2.4257659912109375 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.370665140541337e+00 1.370665140518246e+00 2.30906e-11 3.09175e-10 2 1.667441399100860e+00 1.667441399115681e+00 1.48213e-11 4.71032e-11 3 1.899515958849775e+00 1.899515958845899e+00 3.87645e-12 9.31375e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -1.132915836897545e-01 -1.132915837065721e-01 1.68176e-11 1.54902e-10 2 -9.684078371073019e-01 -9.684078370477053e-01 5.95967e-11 2.02112e-10 3 1.254173872512784e+00 1.254173872496353e+00 1.64309e-11 5.81311e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 -8.679363060968071e-01 -8.679363061138148e-01 1.70077e-11 3.09727e-09 * 2 1.308394195104631e+00 1.308394195108874e+00 4.24394e-12 2.12180e-10 3 -2.126147010456343e-01 -2.126147010556669e-01 1.00326e-11 1.17214e-09 ----------------------------------------------------------------------------------------------------- 4 H 1 1.244962623128847e+00 1.244962623126473e+00 2.37432e-12 5.29987e-11 2 -1.128006827294745e+00 -1.128006827342449e+00 4.77034e-11 1.01134e-10 3 -8.282867224474982e-01 -8.282867226436164e-01 1.96118e-10 2.24354e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 2.696581980034104e-02 2.696581977596173e-02 2.43793e-11 2.68924e-11 2 1.793786970112324e+00 1.793786970086329e+00 2.59950e-11 3.17371e-10 3 6.064816868334771e-01 6.064816868398781e-01 6.40099e-12 4.50073e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.453618639704693e+00 -1.453618639695017e+00 9.67537e-12 7.20266e-11 2 -7.299713696451350e-01 -7.299713696501031e-01 4.96814e-12 5.15514e-11 3 1.703922395223643e+00 1.703922395229298e+00 5.65525e-12 1.33338e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 -5.310356880232665e-01 -5.310356880213010e-01 1.96554e-12 3.19879e-11 2 1.046938197238868e+00 1.046938197198749e+00 4.01192e-11 2.77929e-10 3 -4.429407724761003e-01 -4.429407724712736e-01 4.82669e-12 4.34027e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 3.716118888581357e-01 3.716118888484675e-01 9.66816e-12 2.67090e-10 2 -8.471804915905136e-01 -8.471804915866508e-01 3.86280e-12 4.60721e-11 3 -3.635701326481686e-01 -3.635701326442837e-01 3.88489e-12 6.72618e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 8.277414150690785e-01 8.277414152163072e-01 1.47229e-10 9.28853e-10 2 5.148959602242551e-01 5.148959602168788e-01 7.37632e-12 4.19097e-11 3 1.797529471391372e+00 1.797529471430393e+00 3.90217e-11 7.41163e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -6.013081560125665e-01 -6.013081560321577e-01 1.95912e-11 5.29253e-10 2 -1.042651001122192e+00 -1.042651001178115e+00 5.59228e-11 6.05997e-11 3 6.615370070978345e-01 6.615370071538270e-01 5.59925e-11 1.07517e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -1.038838399151366e+00 -1.038838399159709e+00 8.34355e-12 9.98479e-11 2 1.636337441532881e-01 1.636337441598311e-01 6.54307e-12 1.65976e-10 3 -5.283490050327471e-01 -5.283490050516856e-01 1.89385e-11 2.35648e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 1.175000335158921e+00 1.175000335160296e+00 1.37446e-12 1.52742e-10 2 -1.613465150874634e+00 -1.613465150904117e+00 2.94829e-11 1.82821e-10 3 -4.015427475784376e-01 -4.015427475826749e-01 4.23733e-12 5.28733e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 4.892158041737812e-01 4.892158041194433e-01 5.43379e-11 3.67182e-10 2 4.447257212063679e-01 4.447257212143700e-01 8.00210e-12 1.49964e-08 * 3 -1.774063957121679e-01 -1.774063957187073e-01 6.53944e-12 4.30148e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.179447937826773e+00 -1.179447937827290e+00 5.17364e-13 4.66612e-09 * 2 -1.315952769261945e+00 -1.315952769224760e+00 3.71854e-11 6.77426e-10 3 1.385414663024954e+00 1.385414663004639e+00 2.03153e-11 2.13066e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 5.118329877400708e-01 5.118329877257514e-01 1.43194e-11 5.64751e-10 2 9.554350356318493e-01 9.554350356281603e-01 3.68894e-12 4.78079e-10 3 -2.136117182165383e-01 -2.136117182136771e-01 2.86118e-12 2.44199e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 3.078937513830199e-01 3.078937514573420e-01 7.43222e-11 2.32396e-10 2 3.847992332649224e-01 3.847992332695946e-01 4.67221e-12 3.07669e-10 3 -4.090487637522750e-01 -4.090487637679760e-01 1.57010e-11 2.62410e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 1.917275017919673e+00 1.917275017911073e+00 8.60001e-12 1.79826e-10 2 1.386529932171274e+00 1.386529932264114e+00 9.28395e-11 2.25815e-10 3 6.910615056041504e-01 6.910615055931637e-01 1.09867e-11 6.47133e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 -6.073739936915817e-01 -6.073739936652357e-01 2.63460e-11 2.30834e-10 2 -1.212872404975710e+00 -1.212872404975012e+00 6.97664e-13 4.99164e-10 3 7.641112740375566e-01 7.641112740907688e-01 5.32122e-11 4.12657e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -7.599987719136013e-01 -7.599987719304431e-01 1.68418e-11 5.86766e-10 2 2.062023441038666e+00 2.062023441033083e+00 5.58309e-12 6.41404e-10 3 -1.254929741391542e+00 -1.254929741398045e+00 6.50302e-12 1.06215e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 1.605625123211300e+00 1.605625123189228e+00 2.20715e-11 5.41291e-11 2 -1.364704721864334e+00 -1.364704721871261e+00 6.92735e-12 1.96616e-09 * 3 -1.733805258754734e+00 -1.733805258760369e+00 5.63527e-12 1.95719e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 6.903571969328380e-01 6.903571969427716e-01 9.93361e-12 3.39895e-10 2 1.376392284721282e+00 1.376392284734137e+00 1.28548e-11 2.54450e-10 3 7.861364113520227e-01 7.861364113448478e-01 7.17493e-12 2.23461e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.202216146812354e+00 -1.202216146812861e+00 5.07372e-13 6.78699e-11 2 -1.098880986965217e+00 -1.098880987003380e+00 3.81626e-11 8.39599e-09 * 3 4.721377442721582e-01 4.721377442965192e-01 2.43611e-11 4.71349e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.724041658215013e+00 -1.724041658161283e+00 5.37308e-11 9.44271e-11 2 1.010667801107029e+00 1.010667801089245e+00 1.77838e-11 7.85150e-11 3 -1.917168946509960e+00 -1.917168946505459e+00 4.50107e-12 1.31167e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 2.761341052335498e-01 2.761341052267160e-01 6.83381e-12 4.29640e-11 2 -6.593156310864289e-01 -6.593156310802840e-01 6.14486e-12 1.23536e-11 3 -1.461967550922576e+00 -1.461967550864357e+00 5.82190e-11 8.91094e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 2.763252770186194e-01 2.763252770876514e-01 6.90321e-11 9.44372e-11 2 4.221297102342019e-01 4.221297102403938e-01 6.19182e-12 2.55173e-10 3 -5.226589290909257e-01 -5.226589290359072e-01 5.50185e-11 5.28241e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -3.561067725113568e-01 -3.561067724979894e-01 1.33674e-11 2.19129e-10 2 -6.962476828047643e-01 -6.962476828036482e-01 1.11611e-12 1.69018e-10 3 7.091547311850397e-01 7.091547311763577e-01 8.68194e-12 4.18127e-11 ----------------------------------------------------------------------------------------------------- 27 H 1 -1.253173058771110e+00 -1.253173058750954e+00 2.01563e-11 8.66998e-11 2 1.406530563066817e+00 1.406530563054732e+00 1.20846e-11 4.01117e-11 3 -5.187564090598653e-01 -5.187564090557943e-01 4.07097e-12 6.25016e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 2.139652833049431e+00 2.139652833061551e+00 1.21201e-11 1.33974e-10 2 -1.724352192076216e+00 -1.724352192065282e+00 1.09341e-11 1.24813e-10 3 -7.086250164523565e-01 -7.086250160906286e-01 3.61728e-10 3.05550e-08 * ----------------------------------------------------------------------------------------------------- 29 H 1 4.933009344564794e-01 4.933009344747992e-01 1.83198e-11 2.51522e-10 2 3.149262237512110e-01 3.149262237597484e-01 8.53745e-12 1.79689e-10 3 9.561222585324787e-01 9.561222585620578e-01 2.95791e-11 1.43832e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -9.120773143740710e-01 -9.120773143240227e-01 5.00483e-11 6.59610e-11 2 -1.131207396951252e+00 -1.131207396909591e+00 4.16613e-11 2.73383e-10 3 -4.454645099743687e-01 -4.454645099405505e-01 3.38182e-11 1.31325e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.634051103848884e+00 -1.634051103762923e+00 8.59606e-11 3.71225e-10 2 8.061069903721354e-01 8.061069903651049e-01 7.03049e-12 4.27375e-10 3 -4.643622218758154e-01 -4.643622218976473e-01 2.18319e-11 4.84026e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 5.099552769677751e-01 5.099552769647979e-01 2.97717e-12 5.41398e-11 2 -1.532140938879591e+00 -1.532140938875540e+00 4.05143e-12 1.51538e-10 3 -1.082189436975536e+00 -1.082189436985048e+00 9.51239e-12 6.99899e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 9.04082e-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 = 3.52401065826416 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.088403448883478e+00 1.088403448862212e+00 2.12654e-11 7.30609e-11 2 1.207524259073932e+00 1.207524259049587e+00 2.43456e-11 6.34588e-11 3 1.287685050639699e+00 1.287685050632230e+00 7.46914e-12 1.38174e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -6.844927597040904e-01 -6.844927596754834e-01 2.86070e-11 7.34344e-11 2 2.141792512602703e+00 2.141792512616200e+00 1.34976e-11 2.61737e-10 3 -1.425136307216966e+00 -1.425136307200626e+00 1.63405e-11 1.01003e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -9.978579099163705e-01 -9.978579099085778e-01 7.79266e-12 9.32767e-11 2 -1.367060088985656e+00 -1.367060088937968e+00 4.76885e-11 1.19321e-10 3 2.197523992509707e+00 2.197523992527819e+00 1.81122e-11 5.63061e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -4.333804168655471e-01 -4.333804168844068e-01 1.88597e-11 1.70423e-10 2 1.004540040086248e-01 1.004540039857921e-01 2.28326e-11 7.47489e-11 3 -1.987163735076126e+00 -1.987163735029350e+00 4.67757e-11 1.24405e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -2.293494638956024e+00 -2.293494638930163e+00 2.58606e-11 2.84944e-10 2 -3.186190580281377e+00 -3.186190580269542e+00 1.18359e-11 2.70281e-10 3 -8.430619821596927e-01 -8.430619821660288e-01 6.33604e-12 1.94348e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.720473498025801e+00 2.720473498097133e+00 7.13323e-11 1.40873e-09 2 3.253379818578246e+00 3.253379818645643e+00 6.73968e-11 2.41178e-10 3 -1.570849681485633e+00 -1.570849681464254e+00 2.13785e-11 4.30165e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.352020001661906e-01 1.352020001577568e-01 8.43378e-12 5.00332e-10 2 -8.058452569256946e-01 -8.058452569534915e-01 2.77969e-11 4.02315e-10 3 1.319934358224347e+00 1.319934358162608e+00 6.17391e-11 8.18900e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.787291681769906e+00 -2.787291681835270e+00 6.53646e-11 2.05781e-10 2 1.623866721366636e-01 1.623866721417632e-01 5.09967e-12 2.16819e-10 3 2.422406111729809e+00 2.422406111738135e+00 8.32667e-12 6.68527e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.244243123682871e+00 -2.244243123824309e+00 1.41438e-10 2.59470e-10 2 -2.126068247140394e+00 -2.126068247114660e+00 2.57336e-11 8.04321e-11 3 -1.716061256822779e+00 -1.716061256883328e+00 6.05487e-11 1.18720e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 2.821552927679816e+00 2.821552927676086e+00 3.72946e-12 8.93410e-11 2 1.061476747716725e+00 1.061476747753877e+00 3.71521e-11 2.24155e-10 3 -1.394960726237592e+00 -1.394960726197245e+00 4.03475e-11 1.46548e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 4.170394803835657e+00 4.170394803761337e+00 7.43192e-11 4.92238e-10 2 -2.179318839946296e+00 -2.179318839895688e+00 5.06089e-11 6.03793e-11 3 3.475763082306306e+00 3.475763082308162e+00 1.85585e-12 3.51214e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.613184475637595e+00 -1.613184475651557e+00 1.39617e-11 2.31982e-10 2 1.610431896084271e+00 1.610431896070531e+00 1.37397e-11 3.28663e-10 3 2.446501323451825e+00 2.446501323424984e+00 2.68412e-11 4.01146e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -8.408018700662386e-01 -8.408018700944310e-01 2.81923e-11 2.42817e-10 2 1.044244993174993e+00 1.044244993186121e+00 1.11273e-11 6.56386e-12 3 1.539798556534875e-01 1.539798556607060e-01 7.21850e-12 1.40018e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.073191501052023e+00 -1.073191501041836e+00 1.01865e-11 1.49345e-10 2 -1.060866103572501e+00 -1.060866103577703e+00 5.20251e-12 2.79342e-10 3 1.160646251410159e+00 1.160646251325904e+00 8.42553e-11 1.85673e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.438967081760441e-01 3.438967081224678e-01 5.35763e-11 2.63761e-09 * 2 1.687446517738381e+00 1.687446517713989e+00 2.43923e-11 6.93657e-09 * 3 1.737031591585012e-01 1.737031591564825e-01 2.01875e-12 4.31141e-11 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.084369504565156e-02 -2.084369504177017e-02 3.88138e-12 1.59704e-10 2 -1.754832935742794e+00 -1.754832935820784e+00 7.79894e-11 8.97671e-10 3 4.062374043362817e-01 4.062374043361084e-01 1.73306e-13 3.06793e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 9.379396135419772e-01 9.379396135477532e-01 5.77605e-12 1.67214e-11 2 1.977618509610602e-01 1.977618509933499e-01 3.22897e-11 2.37984e-10 3 4.453539894438076e-01 4.453539894340897e-01 9.71789e-12 8.10239e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.957222629916151e-01 -1.957222629884629e-01 3.15220e-12 1.15648e-10 2 2.974729106168710e+00 2.974729106206184e+00 3.74740e-11 1.77446e-09 * 3 -9.351426315987558e-01 -9.351426314858302e-01 1.12926e-10 3.04377e-09 * ----------------------------------------------------------------------------------------------------- 19 Ni 1 -3.539712667810419e+00 -3.539712667834158e+00 2.37388e-11 4.30870e-10 2 -2.166120920733852e+00 -2.166120920770341e+00 3.64890e-11 2.67866e-10 3 3.376673556252107e+00 3.376673556379024e+00 1.26917e-10 1.82927e-09 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 6.216674687461230e-01 6.216674687483571e-01 2.23410e-12 1.32413e-10 2 6.548367442622159e-01 6.548367442429870e-01 1.92290e-11 6.20103e-10 3 -1.286838670661211e+00 -1.286838670688887e+00 2.76763e-11 1.05677e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 3.356243326952398e+00 3.356243327154810e+00 2.02412e-10 7.49125e-11 2 -2.147969433644772e+00 -2.147969433615000e+00 2.97726e-11 2.05189e-09 * 3 -3.927302708169567e+00 -3.927302708233408e+00 6.38418e-11 2.09585e-09 * ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.310171361725790e-01 5.310171362062299e-01 3.36510e-11 1.53608e-09 2 9.292020048182242e-01 9.292020048382422e-01 2.00180e-11 5.67925e-10 3 1.273944257836743e+00 1.273944257924104e+00 8.73615e-11 5.56870e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.242818267159262e+00 -1.242818267142376e+00 1.68854e-11 7.47041e-10 2 1.189686758322166e+00 1.189686758303093e+00 1.90739e-11 7.32727e-10 3 -1.005110818485450e+00 -1.005110818532578e+00 4.71281e-11 2.16638e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.196040055942545e+00 1.196040055926319e+00 1.62259e-11 6.47076e-11 2 1.541555331079924e+00 1.541555331064802e+00 1.51215e-11 3.87363e-09 * 3 1.241716436052997e+00 1.241716436037871e+00 1.51255e-11 2.83789e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 1.209652856018166e+00 1.209652856013578e+00 4.58877e-12 1.31779e-09 2 3.871796988235583e-01 3.871796987331556e-01 9.04028e-11 2.06538e-10 3 4.183208944805690e-01 4.183208944863280e-01 5.75900e-12 1.40890e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -3.518683823151225e+00 -3.518683823150655e+00 5.69322e-13 8.66871e-11 2 1.132611862448164e+00 1.132611862424572e+00 2.35922e-11 1.72869e-10 3 -5.549920118626044e+00 -5.549920118724760e+00 9.87157e-11 1.99114e-08 * ----------------------------------------------------------------------------------------------------- 27 Ni 1 -6.576433942170640e-01 -6.576433943097356e-01 9.26716e-11 4.14809e-10 2 -1.883740442958987e+00 -1.883740442970818e+00 1.18312e-11 5.69204e-09 * 3 7.529321095228005e-01 7.529321094755815e-01 4.72190e-11 3.98186e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -5.229329663174130e-01 -5.229329663270662e-01 9.65317e-12 1.57884e-10 2 -3.814931574248809e-01 -3.814931574431497e-01 1.82687e-11 3.30479e-10 3 1.140018645270512e-01 1.140018645532401e-01 2.61889e-11 3.52064e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.656578198204783e+00 1.656578198162610e+00 4.21725e-11 5.12134e-10 2 -2.049107818397929e+00 -2.049107818388841e+00 9.08829e-12 4.22558e-10 3 -2.692553562509063e+00 -2.692553562483897e+00 2.51656e-11 4.44709e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.012352431567252e+00 -1.012352431575284e+00 8.03202e-12 8.87495e-11 2 -8.652414815991305e-01 -8.652414815959710e-01 3.15947e-12 2.16854e-10 3 -8.801842821546352e-01 -8.801842821677164e-01 1.30812e-11 1.72177e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.826857501192581e-02 2.826857501173256e-02 1.93252e-13 3.94651e-10 2 2.803984087685896e-01 2.803984088294501e-01 6.08605e-11 5.69449e-10 3 -4.642723354819975e-01 -4.642723354694677e-01 1.25298e-11 4.58333e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 2.861317268553084e+00 2.861317268624846e+00 7.17626e-11 1.28368e-11 2 4.167561205871126e-01 4.167561205166568e-01 7.04558e-11 4.70964e-10 3 3.011235119149314e+00 3.011235119120387e+00 2.89266e-11 2.05148e-08 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 2.33491e-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. MIXED STRUCTURE -- Species = H Ni | a0 = 3.2510355473194066 | (Configuration in file "config-HNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -2.581230918333730e+00 -2.581230918368676e+00 3.49467e-11 2.71110e-10 2 -1.294949982668535e+00 -1.294949982679134e+00 1.05991e-11 5.81739e-11 3 -5.163120881459913e-02 -5.163120883314117e-02 1.85420e-11 6.64545e-09 * ----------------------------------------------------------------------------------------------------- 2 Ni 1 5.602788520567207e-01 5.602788520796926e-01 2.29720e-11 5.08900e-10 2 2.549277377345573e+00 2.549277377371288e+00 2.57141e-11 2.34219e-10 3 -1.230714925927407e+00 -1.230714925921121e+00 6.28608e-12 1.47170e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.562827399308477e+00 -1.562827399377711e+00 6.92340e-11 1.86165e-10 2 -6.512334048549095e-01 -6.512334048354517e-01 1.94579e-11 1.35376e-10 3 4.456690928486567e-01 4.456690928563119e-01 7.65521e-12 2.45046e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 6.021630228653952e-02 6.021630229853878e-02 1.19993e-11 1.42335e-10 2 6.563606355608795e-03 6.563606305067055e-03 5.05417e-11 5.82209e-10 3 -1.265538159653301e-01 -1.265538160164998e-01 5.11697e-11 1.78466e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.029378569396474e-01 -1.029378569371242e-01 2.52316e-12 1.53140e-10 2 1.152752830698320e-01 1.152752830369870e-01 3.28450e-11 5.69023e-10 3 1.195124301774748e-01 1.195124301846712e-01 7.19640e-12 1.04655e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.876644719631304e-01 -1.876644719631019e-01 2.85050e-14 5.06685e-11 2 7.989294161776671e-02 7.989294161467646e-02 3.09025e-12 2.25062e-11 3 4.953285751109315e-01 4.953285751347526e-01 2.38211e-11 1.30867e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 -4.149752251828718e-01 -4.149752251840195e-01 1.14775e-12 2.07599e-11 2 1.309514725264808e-01 1.309514725165961e-01 9.88470e-12 6.47453e-11 3 1.041983209462526e-01 1.041983209399118e-01 6.34087e-12 1.10727e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.044104259685088e+00 2.044104259671049e+00 1.40394e-11 1.12015e-10 2 1.263889512310204e+00 1.263889512326792e+00 1.65881e-11 3.15367e-10 3 4.221086076677578e-01 4.221086076927654e-01 2.50076e-11 1.81215e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 1.335502662095482e-01 1.335502662481171e-01 3.85690e-11 3.36327e-10 2 -5.404432115394664e-02 -5.404432112466553e-02 2.92811e-11 1.85858e-10 3 -1.234634110898491e-01 -1.234634111190363e-01 2.91872e-11 1.99771e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 9.138377837269573e-01 9.138377837414405e-01 1.44832e-11 2.10123e-10 2 -3.849647914999546e-01 -3.849647914960226e-01 3.93202e-12 9.83164e-11 3 3.879169246625412e-01 3.879169247225210e-01 5.99798e-11 3.03103e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 6.284138520567236e-01 6.284138520169157e-01 3.98079e-11 3.03906e-10 2 -1.106024318475051e+00 -1.106024318471401e+00 3.65041e-12 1.42219e-10 3 5.742869710737523e-01 5.742869710672098e-01 6.54243e-12 3.79034e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 1.112936870400263e-01 1.112936870373866e-01 2.63972e-12 6.67557e-11 2 1.285774650416746e-01 1.285774651059377e-01 6.42630e-11 5.16500e-07 * 3 7.564188748700609e-02 7.564188748544973e-02 1.55637e-12 1.68124e-08 * ----------------------------------------------------------------------------------------------------- 13 H 1 -2.321250016229070e-01 -2.321250016368628e-01 1.39558e-11 3.38642e-10 2 6.251256112206460e-02 6.251256112391544e-02 1.85084e-12 3.61854e-10 3 -3.931309654344795e-02 -3.931309654037239e-02 3.07555e-12 9.98560e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -5.193355273194342e-01 -5.193355273143696e-01 5.06462e-12 4.67482e-10 2 -6.375793468849359e-01 -6.375793468836286e-01 1.30729e-12 3.75926e-10 3 6.257187584116838e-01 6.257187584129363e-01 1.25255e-12 3.79826e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.535016205423194e+00 -1.535016205398797e+00 2.43960e-11 6.62614e-10 2 -1.367308733951800e-02 -1.367308731612655e-02 2.33915e-11 2.90217e-10 3 2.697165674712664e-01 2.697165674729647e-01 1.69831e-12 4.91698e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.490518400839493e-01 -1.490518400840889e-01 1.39638e-13 6.96829e-11 2 2.230781367027917e-01 2.230781366853068e-01 1.74849e-11 8.49026e-11 3 -3.245876324439487e-01 -3.245876324792151e-01 3.52663e-11 1.90203e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.185444870801719e+00 1.185444870800461e+00 1.25833e-12 5.60041e-11 2 3.673475312597421e-01 3.673475312545414e-01 5.20073e-12 1.54459e-10 3 -9.557099018702723e-01 -9.557099018185115e-01 5.17608e-11 2.71819e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 -1.013170510041895e-01 -1.013170510128327e-01 8.64320e-12 2.69993e-10 2 -2.827537587966256e-01 -2.827537588066499e-01 1.00243e-11 2.11977e-10 3 4.377337677355513e-02 4.377337677478117e-02 1.22604e-12 1.22723e-09 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.802110357136939e-01 -1.802110357097971e-01 3.89677e-12 4.93745e-11 2 -1.053379647200296e-01 -1.053379647126710e-01 7.35856e-12 8.16256e-11 3 -3.220504327418622e-02 -3.220504328574656e-02 1.15603e-11 4.76314e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -2.048139967969533e+00 -2.048139967970805e+00 1.27187e-12 1.25579e-09 2 -2.808786152155395e+00 -2.808786152184624e+00 2.92282e-11 2.26758e-10 3 6.365080724486648e-01 6.365080724007506e-01 4.79142e-11 7.72731e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.426823110273263e+00 1.426823110267192e+00 6.07159e-12 1.93497e-10 2 8.861906897028881e-01 8.861906896773752e-01 2.55128e-11 8.88314e-10 3 2.121234090244338e+00 2.121234090246345e+00 2.00728e-12 1.55888e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 2.154677063085217e-01 2.154677063019491e-01 6.57260e-12 8.57150e-11 2 2.496860686396145e-01 2.496860686357751e-01 3.83943e-12 1.96321e-10 3 -2.820715185175848e-02 -2.820715184033091e-02 1.14276e-11 4.13305e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -5.401882160903506e-01 -5.401882160854656e-01 4.88498e-12 2.87857e-09 * 2 3.053759661739687e-01 3.053759661404704e-01 3.34983e-11 1.58792e-10 3 -4.433056761120523e-01 -4.433056761148597e-01 2.80737e-12 1.94164e-09 * ----------------------------------------------------------------------------------------------------- 24 H 1 2.963685750733872e-01 2.963685750198962e-01 5.34910e-11 1.50603e-10 2 2.083720904329953e-01 2.083720904250360e-01 7.95936e-12 2.71135e-10 3 2.591713128338914e-01 2.591713128449621e-01 1.10706e-11 1.84112e-11 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.149970280773444e+00 -4.149970280783448e+00 1.00036e-11 6.09065e-10 2 -1.462380118217563e+00 -1.462380118205427e+00 1.21365e-11 2.37794e-10 3 -4.870677043185920e+00 -4.870677043195380e+00 9.45999e-12 2.29678e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 1.123661073338855e+00 1.123661073336583e+00 2.27218e-12 4.38398e-10 2 2.493337682586285e+00 2.493337682725032e+00 1.38746e-10 3.13955e-10 3 -3.938254539578955e+00 -3.938254539532950e+00 4.60054e-11 2.40382e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 5.746437563006035e+00 5.746437563010073e+00 4.03855e-12 6.89570e-08 * 2 -9.050534252698398e-01 -9.050534252981892e-01 2.83494e-11 5.67543e-10 3 3.027110944680422e+00 3.027110944705603e+00 2.51807e-11 4.34658e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -1.174761629587014e+00 -1.174761629593325e+00 6.31095e-12 2.06839e-09 * 2 1.309077839459933e+00 1.309077839492401e+00 3.24683e-11 4.53645e-09 * 3 2.257388420932860e+00 2.257388420918665e+00 1.41958e-11 8.78320e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 -8.260768111030942e-02 -8.260768112057318e-02 1.02638e-11 1.08314e-10 2 3.405558788067525e-01 3.405558788210790e-01 1.43264e-11 1.55707e-08 * 3 2.896467975155710e-01 2.896467974845572e-01 3.10137e-11 3.32081e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 3.413479817019724e-02 3.413479815078456e-02 1.94127e-11 9.53498e-11 2 8.437097428391843e-02 8.437097422350771e-02 6.04107e-11 5.17288e-11 3 7.254963966017014e-02 7.254963964190289e-02 1.82672e-11 3.23261e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.121285307774498e+00 -1.121285307760338e+00 1.41609e-11 7.13163e-11 2 -2.052684587578602e-01 -2.052684587101419e-01 4.77183e-11 1.94317e-10 3 -1.073517362138296e+00 -1.073517362104210e+00 3.40856e-11 3.11474e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 2.203612916166789e+00 2.203612916210957e+00 4.41673e-11 1.60549e-09 * 2 -8.922839466439312e-01 -8.922839466467908e-01 2.85960e-12 9.55571e-10 3 1.010660017849225e+00 1.010660017853287e+00 4.06186e-12 9.63403e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 4, direction = 2: |F_model - F_numer| error = ----------------------- = 7.70030e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.70030e-09 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 7.70030e-09 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.