!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 2.42576599121 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.370665140541336e+00 1.370665140524679e+00 1.66567e-11 2.19833e-10 2 1.667441399100856e+00 1.667441399099488e+00 1.36779e-12 2.84042e-10 3 1.899515958849777e+00 1.899515958846212e+00 3.56404e-12 1.09524e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 -1.132915836897449e-01 -1.132915836989058e-01 9.16091e-12 1.16531e-10 2 -9.684078371073129e-01 -9.684078370836733e-01 2.36396e-11 4.14577e-10 3 1.254173872512782e+00 1.254173872517462e+00 4.67981e-12 8.26055e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 -8.679363060968095e-01 -8.679363061075189e-01 1.07094e-11 9.23316e-11 2 1.308394195104628e+00 1.308394195143826e+00 3.91973e-11 1.21279e-09 3 -2.126147010456307e-01 -2.126147010382086e-01 7.42209e-12 8.87503e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 1.244962623128843e+00 1.244962623154755e+00 2.59113e-11 4.43749e-11 2 -1.128006827294747e+00 -1.128006827300772e+00 6.02474e-12 2.79481e-11 3 -8.282867224474977e-01 -8.282867225328977e-01 8.54000e-11 8.66915e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 2.696581980033500e-02 2.696581977939971e-02 2.09353e-11 1.27752e-10 2 1.793786970112335e+00 1.793786970077016e+00 3.53186e-11 3.34743e-11 3 6.064816868334757e-01 6.064816868254151e-01 8.06055e-12 5.50026e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.453618639704694e+00 -1.453618639688824e+00 1.58704e-11 2.02046e-10 2 -7.299713696451358e-01 -7.299713696125362e-01 3.25996e-11 1.28470e-10 3 1.703922395223642e+00 1.703922395236202e+00 1.25595e-11 6.31105e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 -5.310356880232673e-01 -5.310356880113541e-01 1.19131e-11 1.36815e-10 2 1.046938197238874e+00 1.046938197239328e+00 4.53859e-13 7.35518e-11 3 -4.429407724760950e-01 -4.429407725144991e-01 3.84042e-11 6.32202e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 3.716118888581365e-01 3.716118888495673e-01 8.56915e-12 1.38909e-10 2 -8.471804915905167e-01 -8.471804915720195e-01 1.84972e-11 7.51261e-11 3 -3.635701326481677e-01 -3.635701326389388e-01 9.22890e-12 3.67638e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 8.277414150690742e-01 8.277414151242849e-01 5.52107e-11 3.01501e-10 2 5.148959602242595e-01 5.148959602202769e-01 3.98259e-12 1.27294e-10 3 1.797529471391372e+00 1.797529471395906e+00 4.53393e-12 2.28794e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -6.013081560125675e-01 -6.013081560007705e-01 1.17970e-11 4.30461e-11 2 -1.042651001122187e+00 -1.042651001159232e+00 3.70450e-11 2.95206e-10 3 6.615370070978331e-01 6.615370071918556e-01 9.40225e-11 8.65171e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -1.038838399151366e+00 -1.038838399169689e+00 1.83229e-11 1.03066e-10 2 1.636337441532861e-01 1.636337441747937e-01 2.15076e-11 1.07596e-10 3 -5.283490050327433e-01 -5.283490050483816e-01 1.56383e-11 1.30319e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 1.175000335158919e+00 1.175000335140828e+00 1.80911e-11 1.08042e-10 2 -1.613465150874632e+00 -1.613465150807056e+00 6.75757e-11 1.42203e-10 3 -4.015427475784462e-01 -4.015427475945610e-01 1.61148e-11 1.09932e-09 ----------------------------------------------------------------------------------------------------- 13 H 1 4.892158041737776e-01 4.892158042066447e-01 3.28671e-11 1.74568e-10 2 4.447257212063629e-01 4.447257212008673e-01 5.49566e-12 8.05443e-11 3 -1.774063957121729e-01 -1.774063956881455e-01 2.40274e-11 4.29091e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.179447937826769e+00 -1.179447937815385e+00 1.13838e-11 8.73923e-11 2 -1.315952769261940e+00 -1.315952769282622e+00 2.06821e-11 1.18368e-09 3 1.385414663024954e+00 1.385414663015810e+00 9.14313e-12 9.60613e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 5.118329877400780e-01 5.118329877382153e-01 1.86273e-12 7.99597e-11 2 9.554350356318475e-01 9.554350356309678e-01 8.79741e-13 2.65150e-10 3 -2.136117182165373e-01 -2.136117182200781e-01 3.54086e-12 2.46467e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 3.078937513830197e-01 3.078937513652461e-01 1.77736e-11 2.67183e-10 2 3.847992332649257e-01 3.847992332322295e-01 3.26962e-11 6.97908e-11 3 -4.090487637522715e-01 -4.090487638114802e-01 5.92087e-11 1.92209e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 1.917275017919675e+00 1.917275017882501e+00 3.71747e-11 1.46204e-10 2 1.386529932171277e+00 1.386529932160834e+00 1.04425e-11 8.81781e-11 3 6.910615056041475e-01 6.910615056028387e-01 1.30873e-12 1.49381e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 -6.073739936915814e-01 -6.073739936978678e-01 6.28642e-12 5.63404e-10 2 -1.212872404975712e+00 -1.212872404954013e+00 2.16989e-11 8.59175e-11 3 7.641112740375534e-01 7.641112740533841e-01 1.58307e-11 3.88307e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -7.599987719136002e-01 -7.599987718602010e-01 5.33992e-11 8.69436e-10 2 2.062023441038669e+00 2.062023441064828e+00 2.61591e-11 6.29372e-11 3 -1.254929741391541e+00 -1.254929741398469e+00 6.92757e-12 1.64732e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 1.605625123211300e+00 1.605625123190494e+00 2.08056e-11 2.47118e-11 2 -1.364704721864333e+00 -1.364704721865931e+00 1.59739e-12 8.37286e-10 3 -1.733805258754737e+00 -1.733805258723751e+00 3.09854e-11 2.61457e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 6.903571969328329e-01 6.903571969243509e-01 8.48199e-12 2.23182e-10 2 1.376392284721280e+00 1.376392284713047e+00 8.23297e-12 2.30411e-10 3 7.861364113520206e-01 7.861364113594189e-01 7.39830e-12 8.17394e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.202216146812353e+00 -1.202216146843104e+00 3.07507e-11 4.23168e-11 2 -1.098880986965220e+00 -1.098880986997278e+00 3.20577e-11 3.90995e-10 3 4.721377442721600e-01 4.721377442817710e-01 9.61098e-12 9.53408e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.724041658215011e+00 -1.724041658214744e+00 2.66898e-13 4.45241e-10 2 1.010667801107032e+00 1.010667801110175e+00 3.14238e-12 1.30588e-10 3 -1.917168946509959e+00 -1.917168946536386e+00 2.64269e-11 2.66116e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 2.761341052335564e-01 2.761341052350370e-01 1.48065e-12 2.98471e-09 * 2 -6.593156310864345e-01 -6.593156310815338e-01 4.90075e-12 4.78841e-11 3 -1.461967550922576e+00 -1.461967551117517e+00 1.94941e-10 7.39038e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 2.763252770186221e-01 2.763252770185357e-01 8.64309e-14 1.50692e-10 2 4.221297102341956e-01 4.221297101598310e-01 7.43646e-11 2.48630e-10 3 -5.226589290909197e-01 -5.226589291566200e-01 6.57003e-11 4.40392e-12 ----------------------------------------------------------------------------------------------------- 26 H 1 -3.561067725113527e-01 -3.561067725173917e-01 6.03900e-12 2.11673e-10 2 -6.962476828047629e-01 -6.962476827031656e-01 1.01597e-10 1.82835e-10 3 7.091547311850399e-01 7.091547311788606e-01 6.17928e-12 2.74514e-11 ----------------------------------------------------------------------------------------------------- 27 H 1 -1.253173058771117e+00 -1.253173058714535e+00 5.65814e-11 2.06655e-10 2 1.406530563066819e+00 1.406530563055097e+00 1.17222e-11 6.02829e-11 3 -5.187564090598618e-01 -5.187564090554456e-01 4.41613e-12 2.12338e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 2.139652833049428e+00 2.139652833053329e+00 3.90088e-12 4.83401e-10 2 -1.724352192076216e+00 -1.724352192052662e+00 2.35538e-11 1.52296e-10 3 -7.086250164523523e-01 -7.086250162760976e-01 1.76255e-10 1.52999e-08 * ----------------------------------------------------------------------------------------------------- 29 H 1 4.933009344564815e-01 4.933009344764274e-01 1.99459e-11 9.22929e-11 2 3.149262237512117e-01 3.149262237219623e-01 2.92494e-11 6.36935e-12 3 9.561222585324824e-01 9.561222585246332e-01 7.84928e-12 1.66291e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -9.120773143740681e-01 -9.120773143789739e-01 4.90574e-12 2.39133e-09 * 2 -1.131207396951248e+00 -1.131207396939959e+00 1.12885e-11 1.42666e-10 3 -4.454645099743758e-01 -4.454645099768313e-01 2.45548e-12 7.70168e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.634051103848892e+00 -1.634051103848436e+00 4.55636e-13 4.32945e-11 2 8.061069903721338e-01 8.061069903924674e-01 2.03335e-11 4.85431e-10 3 -4.643622218758136e-01 -4.643622218965791e-01 2.07656e-11 3.82144e-09 * ----------------------------------------------------------------------------------------------------- 32 H 1 5.099552769677771e-01 5.099552769748431e-01 7.06601e-12 5.79000e-11 2 -1.532140938879595e+00 -1.532140938867138e+00 1.24571e-11 6.07041e-11 3 -1.082189436975541e+00 -1.082189436948249e+00 2.72924e-11 8.44054e-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 = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 7.76364e-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 = 3.52401065826 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.088403448883475e+00 1.088403448896947e+00 1.34726e-11 1.05964e-10 2 1.207524259073932e+00 1.207524259070959e+00 2.97362e-12 9.60283e-11 3 1.287685050639697e+00 1.287685050631870e+00 7.82729e-12 1.58980e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -6.844927597040860e-01 -6.844927596953793e-01 8.70670e-12 1.23132e-10 2 2.141792512602704e+00 2.141792512584808e+00 1.78959e-11 1.03065e-10 3 -1.425136307216968e+00 -1.425136307238262e+00 2.12939e-11 5.62139e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -9.978579099163620e-01 -9.978579098802184e-01 3.61436e-11 5.37691e-11 2 -1.367060088985659e+00 -1.367060089080607e+00 9.49485e-11 1.35356e-10 3 2.197523992509698e+00 2.197523992498238e+00 1.14606e-11 1.34982e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -4.333804168655539e-01 -4.333804168808503e-01 1.52964e-11 4.03820e-10 2 1.004540040086291e-01 1.004540040481502e-01 3.95212e-11 6.77852e-11 3 -1.987163735076138e+00 -1.987163735044117e+00 3.20217e-11 1.51249e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -2.293494638956003e+00 -2.293494638916190e+00 3.98126e-11 3.72147e-10 2 -3.186190580281357e+00 -3.186190580260756e+00 2.06013e-11 9.52619e-10 3 -8.430619821596911e-01 -8.430619821543262e-01 5.36493e-12 1.07258e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.720473498025774e+00 2.720473498055352e+00 2.95781e-11 1.20034e-10 2 3.253379818578208e+00 3.253379818495364e+00 8.28444e-11 5.07098e-10 3 -1.570849681485612e+00 -1.570849681483780e+00 1.83187e-12 7.03908e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.352020001661829e-01 1.352020001183469e-01 4.78359e-11 2.12341e-10 2 -8.058452569256760e-01 -8.058452568934605e-01 3.22155e-11 2.93740e-10 3 1.319934358224335e+00 1.319934358223132e+00 1.20304e-12 3.24702e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.787291681769876e+00 -2.787291681764106e+00 5.77005e-12 2.07746e-09 * 2 1.623866721366917e-01 1.623866722169544e-01 8.02628e-11 7.48257e-10 3 2.422406111729812e+00 2.422406111665906e+00 6.39062e-11 1.67526e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.244243123682857e+00 -2.244243123692072e+00 9.21485e-12 8.95320e-10 2 -2.126068247140401e+00 -2.126068247138090e+00 2.31104e-12 5.95510e-11 3 -1.716061256822759e+00 -1.716061256755781e+00 6.69782e-11 1.29480e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 2.821552927679819e+00 2.821552927687097e+00 7.27862e-12 5.64278e-11 2 1.061476747716718e+00 1.061476747696236e+00 2.04825e-11 7.76874e-11 3 -1.394960726237583e+00 -1.394960726256923e+00 1.93396e-11 7.24911e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 4.170394803835640e+00 4.170394803828414e+00 7.22622e-12 2.80004e-09 * 2 -2.179318839946286e+00 -2.179318839958082e+00 1.17963e-11 7.22974e-10 3 3.475763082306280e+00 3.475763082237329e+00 6.89506e-11 4.07790e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.613184475637587e+00 -1.613184475630896e+00 6.69043e-12 3.70440e-10 2 1.610431896084261e+00 1.610431896103794e+00 1.95328e-11 1.52102e-10 3 2.446501323451827e+00 2.446501323472371e+00 2.05440e-11 1.44444e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -8.408018700662453e-01 -8.408018700972482e-01 3.10029e-11 5.43903e-10 2 1.044244993174988e+00 1.044244993197311e+00 2.23230e-11 1.19055e-10 3 1.539798556535025e-01 1.539798555828153e-01 7.06872e-11 1.14661e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.073191501052021e+00 -1.073191501045579e+00 6.44196e-12 2.15331e-10 2 -1.060866103572500e+00 -1.060866103591670e+00 1.91696e-11 2.74729e-10 3 1.160646251410157e+00 1.160646251421324e+00 1.11662e-11 3.45880e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.438967081760255e-01 3.438967083727507e-01 1.96725e-10 1.74091e-08 * 2 1.687446517738359e+00 1.687446517796808e+00 5.84490e-11 1.40846e-10 3 1.737031591585095e-01 1.737031591689842e-01 1.04746e-11 1.57249e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.084369504565550e-02 -2.084369503228968e-02 1.33658e-11 1.11592e-10 2 -1.754832935742794e+00 -1.754832935765422e+00 2.26277e-11 3.97778e-10 3 4.062374043362782e-01 4.062374043333816e-01 2.89657e-12 2.02856e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 9.379396135419703e-01 9.379396135643224e-01 2.23521e-11 1.95087e-10 2 1.977618509610514e-01 1.977618509602596e-01 7.91728e-13 1.53047e-10 3 4.453539894438133e-01 4.453539894452462e-01 1.43285e-12 9.84005e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.957222629915931e-01 -1.957222629613051e-01 3.02880e-11 1.75123e-10 2 2.974729106168692e+00 2.974729106145366e+00 2.33258e-11 2.31497e-10 3 -9.351426315987353e-01 -9.351426314819382e-01 1.16797e-10 4.63187e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -3.539712667810417e+00 -3.539712667938688e+00 1.28271e-10 5.98557e-11 2 -2.166120920733837e+00 -2.166120920708339e+00 2.54983e-11 3.88733e-10 3 3.376673556252090e+00 3.376673556171602e+00 8.04881e-11 4.25548e-09 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 6.216674687461319e-01 6.216674687166958e-01 2.94361e-11 2.42200e-10 2 6.548367442622105e-01 6.548367442656013e-01 3.39084e-12 3.73634e-11 3 -1.286838670661212e+00 -1.286838670651162e+00 1.00500e-11 1.56399e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 3.356243326952390e+00 3.356243327045809e+00 9.34186e-11 3.04995e-10 2 -2.147969433644761e+00 -2.147969433666502e+00 2.17413e-11 6.09433e-11 3 -3.927302708169563e+00 -3.927302708174639e+00 5.07638e-12 3.95306e-09 * ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.310171361725682e-01 5.310171363723422e-01 1.99774e-10 4.99828e-11 2 9.292020048182328e-01 9.292020048181492e-01 8.35998e-14 1.70543e-09 * 3 1.273944257836716e+00 1.273944257894681e+00 5.79654e-11 2.37255e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.242818267159261e+00 -1.242818267332386e+00 1.73125e-10 8.59342e-10 2 1.189686758322165e+00 1.189686758360792e+00 3.86278e-11 3.21583e-10 3 -1.005110818485450e+00 -1.005110818484043e+00 1.40687e-12 5.50813e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.196040055942535e+00 1.196040055942638e+00 1.03473e-13 2.50253e-10 2 1.541555331079925e+00 1.541555331078646e+00 1.27853e-12 1.11924e-10 3 1.241716436052994e+00 1.241716435968799e+00 8.41947e-11 7.38727e-11 ----------------------------------------------------------------------------------------------------- 25 Ni 1 1.209652856018154e+00 1.209652856038731e+00 2.05771e-11 4.30084e-09 * 2 3.871796988235693e-01 3.871796988378008e-01 1.42314e-11 4.43112e-10 3 4.183208944805646e-01 4.183208945210538e-01 4.04892e-11 9.01698e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -3.518683823151196e+00 -3.518683823147239e+00 3.95683e-12 8.95177e-11 2 1.132611862448147e+00 1.132611862480543e+00 3.23961e-11 1.70981e-09 * 3 -5.549920118626051e+00 -5.549920118669485e+00 4.34337e-11 3.71500e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -6.576433942170521e-01 -6.576433941735531e-01 4.34990e-11 2.48577e-10 2 -1.883740442958994e+00 -1.883740442961160e+00 2.16538e-12 3.29174e-10 3 7.529321095227981e-01 7.529321095757214e-01 5.29233e-11 7.93229e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -5.229329663174342e-01 -5.229329662310284e-01 8.64059e-11 1.42415e-10 2 -3.814931574248676e-01 -3.814931574310992e-01 6.23168e-12 1.81291e-11 3 1.140018645270668e-01 1.140018645134053e-01 1.36614e-11 1.34960e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.656578198204754e+00 1.656578198203236e+00 1.51790e-12 3.66062e-10 2 -2.049107818397931e+00 -2.049107818418095e+00 2.01639e-11 6.01712e-10 3 -2.692553562509083e+00 -2.692553562527144e+00 1.80611e-11 2.03692e-09 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.012352431567242e+00 -1.012352431607161e+00 3.99190e-11 2.35693e-10 2 -8.652414815991147e-01 -8.652414816039177e-01 4.80294e-12 2.84941e-10 3 -8.801842821546466e-01 -8.801842821311920e-01 2.34546e-11 2.32123e-09 * ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.826857501194252e-02 2.826857497137274e-02 4.05698e-11 2.30540e-10 2 2.803984087685770e-01 2.803984087423152e-01 2.62618e-11 2.78559e-09 * 3 -4.642723354819724e-01 -4.642723353727399e-01 1.09233e-10 6.04562e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 2.861317268553080e+00 2.861317268597074e+00 4.39937e-11 7.09877e-11 2 4.167561205871193e-01 4.167561205298405e-01 5.72788e-11 4.55771e-10 3 3.011235119149322e+00 3.011235119132482e+00 1.68399e-11 1.93829e-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 = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 1.43515e-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 = H Ni | a0 = 3.04254234023 | (Configuration in file "config-HNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -7.406895771309222e-01 -7.406895771072914e-01 2.36308e-11 4.75369e-11 2 6.288154468619053e-01 6.288154468786586e-01 1.67534e-11 1.89436e-10 3 -1.014612266341060e+00 -1.014612266381192e+00 4.01317e-11 8.06770e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -5.238674382658601e-02 -5.238674378594758e-02 4.06384e-11 1.92283e-10 2 5.433823825705774e-02 5.433823822687748e-02 3.01803e-11 2.64337e-10 3 8.794962697668354e-02 8.794962698734625e-02 1.06627e-11 3.09372e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 5.990961672418353e-01 5.990961672448561e-01 3.02081e-12 7.66643e-11 2 6.847833935976010e-01 6.847833936040566e-01 6.45561e-12 3.65508e-10 3 1.527768152452592e+00 1.527768152439871e+00 1.27212e-11 1.63802e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 -1.178457559138307e-01 -1.178457559089170e-01 4.91368e-12 8.84071e-11 2 4.759384494778395e-02 4.759384493949308e-02 8.29087e-12 5.80252e-11 3 -3.794149289651702e-01 -3.794149289705714e-01 5.40124e-12 1.82312e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 8.682448083643220e-02 8.682448083665091e-02 2.18714e-13 1.31274e-10 2 -7.217111431742070e-02 -7.217111432563190e-02 8.21121e-12 7.21987e-11 3 -2.526981523377494e-02 -2.526981522820706e-02 5.56788e-12 6.58760e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -8.541911005615282e-01 -8.541911006363627e-01 7.48345e-11 1.28647e-10 2 3.719457781300017e-01 3.719457781370450e-01 7.04331e-12 2.42578e-10 3 1.369739768143773e+00 1.369739768134173e+00 9.59943e-12 2.59562e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 2.949295323562551e-01 2.949295323311053e-01 2.51498e-11 3.84217e-10 2 1.967076770737090e-01 1.967076771176738e-01 4.39647e-11 3.92226e-10 3 -4.543800166415688e-02 -4.543800165314986e-02 1.10070e-11 1.35628e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.778430502006785e+00 1.778430501973817e+00 3.29679e-11 3.05350e-10 2 -5.603495973616188e-01 -5.603495973793760e-01 1.77571e-11 6.23713e-10 3 1.253404258814868e+00 1.253404258809892e+00 4.97624e-12 2.42127e-09 * ----------------------------------------------------------------------------------------------------- 9 Ni 1 8.789146777894415e-01 8.789146778025898e-01 1.31483e-11 5.86629e-10 2 -5.141506306579586e-01 -5.141506306467371e-01 1.12216e-11 1.32736e-10 3 4.169302287075930e-01 4.169302287182908e-01 1.06978e-11 5.63222e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 1.233445753411163e-01 1.233445753267879e-01 1.43284e-11 4.09365e-11 2 -2.160547287628469e-01 -2.160547287991573e-01 3.63104e-11 1.42521e-10 3 -3.563988143158323e-02 -3.563988142133916e-02 1.02441e-11 1.78370e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.377331835255810e+00 -2.377331835251784e+00 4.02656e-12 2.86849e-10 2 -2.739704805954191e-01 -2.739704805278900e-01 6.75290e-11 3.70015e-09 * 3 1.312883347885525e+00 1.312883347889355e+00 3.83049e-12 1.23320e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 -1.916444093939994e-01 -1.916444093735615e-01 2.04379e-11 3.52023e-11 2 1.519599860425879e-02 1.519599860812732e-02 3.86853e-12 5.34131e-11 3 -6.038450791246214e-02 -6.038450791751026e-02 5.04812e-12 2.31021e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 5.995318419587996e-01 5.995318419577204e-01 1.07925e-12 1.04364e-10 2 -8.773392932098274e-02 -8.773392935121080e-02 3.02281e-11 6.42029e-10 3 -7.585947113749604e-01 -7.585947113894267e-01 1.44663e-11 4.05781e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 -3.120570644372992e-01 -3.120570644336220e-01 3.67723e-12 1.70292e-10 2 -4.469562299955197e-04 -4.469562270396951e-04 2.95582e-12 1.15512e-10 3 -1.500264351019631e-02 -1.500264350835586e-02 1.84045e-12 3.67296e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 7.265182859485951e-02 7.265182859906902e-02 4.20951e-12 8.33509e-11 2 -3.438169053864151e-01 -3.438169053560737e-01 3.03413e-11 1.44046e-10 3 -2.949028173858569e-01 -2.949028173409604e-01 4.48965e-11 4.12073e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.590231635116699e+00 1.590231635153559e+00 3.68607e-11 1.79922e-10 2 1.915414832427904e-01 1.915414832532818e-01 1.04914e-11 2.20688e-10 3 -7.532669710205570e-02 -7.532669710703491e-02 4.97921e-12 3.43649e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 8.299207660804046e-03 8.299207653712988e-03 7.09106e-12 3.18383e-09 * 2 -3.220570987417838e-01 -3.220570987079976e-01 3.37862e-11 2.67632e-10 3 2.253657810651968e-01 2.253657810638285e-01 1.36827e-12 1.80308e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 1.931623481936899e-01 1.931623481652526e-01 2.84374e-11 1.63532e-10 2 -2.597160667284062e-01 -2.597160667443073e-01 1.59011e-11 1.97247e-10 3 -2.516831233854923e-01 -2.516831233835219e-01 1.97037e-12 4.79330e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 8.653662687797491e-01 8.653662687607323e-01 1.90168e-11 1.19120e-10 2 1.305647556521701e+00 1.305647556506609e+00 1.50917e-11 3.46078e-10 3 -1.179064342475578e+00 -1.179064342454987e+00 2.05913e-11 1.65956e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 3.662324240350112e-01 3.662324240620497e-01 2.70385e-11 1.93968e-10 2 -3.177382853028877e-02 -3.177382853470187e-02 4.41310e-12 1.19829e-10 3 2.133644688111233e-01 2.133644688041552e-01 6.96812e-12 3.45405e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 3.240422571444608e-01 3.240422571592498e-01 1.47890e-11 6.51340e-10 2 -3.753036327074786e-02 -3.753036325881932e-02 1.19285e-11 2.18719e-10 3 1.779590829873390e-01 1.779590829702238e-01 1.71152e-11 1.18170e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -7.538504390252490e-01 -7.538504389427632e-01 8.24858e-11 4.71670e-10 2 5.572976240138828e-01 5.572976240015146e-01 1.23682e-11 3.11009e-10 3 -7.303518809301915e-01 -7.303518809268771e-01 3.31446e-12 6.86188e-11 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.223182123606156e+00 -1.223182123607898e+00 1.74172e-12 4.27300e-11 2 8.796975679837498e-01 8.796975679854545e-01 1.70475e-12 2.05215e-10 3 -4.744722387040614e-01 -4.744722387048630e-01 8.01637e-13 1.25217e-09 * ----------------------------------------------------------------------------------------------------- 24 H 1 1.802579193818052e-01 1.802579193872224e-01 5.41717e-12 1.19407e-10 2 -3.342885523800212e-01 -3.342885523907438e-01 1.07226e-11 7.39571e-11 3 2.933801512732284e-01 2.933801512796071e-01 6.37879e-12 1.15001e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -2.413003760715606e-02 -2.413003752225186e-02 8.49042e-11 3.43423e-10 2 1.951265028200421e-01 1.951265027847473e-01 3.52948e-11 6.15699e-11 3 2.128866351635886e-01 2.128866351485462e-01 1.50424e-11 1.09767e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -3.372102374707427e+00 -3.372102374828093e+00 1.20666e-10 1.09835e-09 * 2 1.228509049505311e+00 1.228509049477570e+00 2.77416e-11 6.12591e-10 3 -3.412360058689102e+00 -3.412360058656080e+00 3.30220e-11 1.17313e-09 * ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.187529916114505e+00 -1.187529916129602e+00 1.50970e-11 8.43282e-10 2 -4.127143833854283e+00 -4.127143833904220e+00 4.99369e-11 3.35429e-10 3 1.804646551791883e-03 1.804646563655404e-03 1.18635e-11 1.85260e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 -1.138997887080782e-01 -1.138997887038462e-01 4.23199e-12 2.09545e-09 * 2 1.873698267897816e-02 1.873698245457835e-02 2.24400e-10 2.53762e-10 3 1.628794485802136e-01 1.628794487137766e-01 1.33563e-10 1.73979e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 -4.793960283160595e-02 -4.793960285081324e-02 1.92073e-11 1.30388e-10 2 5.841204320557787e-01 5.841204320645260e-01 8.74734e-12 5.99627e-10 3 1.702246275903669e-01 1.702246275923436e-01 1.97667e-12 1.97206e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -8.226419520348233e-02 -8.226419523161607e-02 2.81337e-11 2.33468e-09 * 2 1.345767221145006e+00 1.345767221140549e+00 4.45666e-12 8.11691e-11 3 -2.671289913455736e+00 -2.671289913515651e+00 5.99156e-11 1.00518e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.141506300286951e+00 -1.141506300287825e+00 8.73746e-13 1.22785e-10 2 -3.185256400970728e+00 -3.185256400970728e+00 8.88178e-16 3.65944e-10 3 1.782975958483022e+00 1.782975958485819e+00 2.79754e-12 7.92663e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 4.631235598172844e+00 4.631235598163986e+00 8.85780e-12 1.08857e-09 * 2 2.060635689669358e+00 2.060635689682877e+00 1.35190e-11 2.25964e-10 3 2.214291645074534e+00 2.214291645074335e+00 1.99396e-13 3.27871e-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 = 28, direction = 2: |F_model - F_numer| error = ----------------------- = 1.19763e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.19763e-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 1.19763e-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.