!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 Supported species : Cu 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 = Cu | a0 = 3.61500167847 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 3.541724501605599e-01 3.541724501034795e-01 5.70803e-11 1.67730e-10 2 5.324768523134088e-02 5.324768530921054e-02 7.78697e-11 2.52343e-10 3 -2.459980982299679e-01 -2.459980982036202e-01 2.63478e-11 2.26098e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.309296289904928e-01 -4.309296289147664e-01 7.57264e-11 1.37004e-10 2 8.800901281294431e-01 8.800901281274609e-01 1.98219e-12 8.73389e-11 3 6.894992602514347e-01 6.894992602415535e-01 9.88121e-12 5.56824e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 3.212185220202747e-01 3.212185221345651e-01 1.14290e-10 1.13717e-09 2 7.697406155326145e-01 7.697406155554257e-01 2.28112e-11 7.94388e-10 3 1.025783698770139e+00 1.025783698704175e+00 6.59648e-11 1.55424e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 8.471238936710604e-01 8.471238936465921e-01 2.44683e-11 2.62512e-10 2 4.715336797590057e-01 4.715336797373293e-01 2.16763e-11 9.39432e-11 3 9.378205604425615e-01 9.378205605513905e-01 1.08829e-10 4.09824e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.420983510819409e-01 3.420983512115613e-01 1.29620e-10 5.15248e-10 2 2.037445357173130e-01 2.037445357685632e-01 5.12502e-11 5.06730e-10 3 1.380543223167919e-01 1.380543222655402e-01 5.12516e-11 1.10100e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -8.862970246491390e-01 -8.862970246992837e-01 5.01448e-11 5.85710e-11 2 5.062127616160421e-01 5.062127616307915e-01 1.47494e-11 9.03533e-11 3 8.214605357992605e-01 8.214605357459490e-01 5.33115e-11 5.20748e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.284245007184699e+00 1.284245007031117e+00 1.53582e-10 3.34775e-10 2 -2.289541783812168e+00 -2.289541783783140e+00 2.90279e-11 1.95851e-09 3 -2.874766170114317e+00 -2.874766170106259e+00 8.05800e-12 3.25089e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.195767724684008e+00 -2.195767724677175e+00 6.83320e-12 1.95241e-10 2 -5.461487082280490e-01 -5.461487081998818e-01 2.81671e-11 3.95035e-09 * 3 -5.378598820159393e-01 -5.378598820001629e-01 1.57764e-11 4.31658e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 2.084745676367005e-01 2.084745677788133e-01 1.42113e-10 6.88422e-10 2 -2.222843059162275e+00 -2.222843059104079e+00 5.81966e-11 8.61368e-10 3 -1.746077404308977e+00 -1.746077404220043e+00 8.89340e-11 2.02922e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.009958919171871e+00 -1.009958919123179e+00 4.86922e-11 3.16932e-10 2 1.049812003945785e+00 1.049812003902826e+00 4.29587e-11 2.36632e-10 3 -1.466515526551583e+00 -1.466515526581815e+00 3.02318e-11 6.97342e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.272673790027621e-01 -1.272673789667573e-01 3.60048e-11 3.33185e-10 2 -1.940157385472910e+00 -1.940157385539332e+00 6.64222e-11 2.13908e-09 * 3 1.098077839192442e+00 1.098077839111717e+00 8.07248e-11 8.62455e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.843639512007585e-01 2.843639512782277e-01 7.74692e-11 1.16890e-08 * 2 2.066632060005249e+00 2.066632059661186e+00 3.44063e-10 2.71720e-10 3 1.624844774525214e+00 1.624844774545933e+00 2.07185e-11 2.19764e-08 * ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.180759248842795e+00 -1.180759248745599e+00 9.71958e-11 3.61591e-09 * 2 -2.291582559919822e+00 -2.291582560057549e+00 1.37727e-10 5.05948e-10 3 -2.996929986139923e+00 -2.996929986145170e+00 5.24691e-12 1.64268e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.574871085633781e-01 1.574871085292265e-01 3.41517e-11 1.09428e-10 2 7.301926438002988e-01 7.301926437599819e-01 4.03169e-11 2.57420e-10 3 -1.502613174623932e-01 -1.502613174305983e-01 3.17949e-11 2.93263e-09 * ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.766875263269136e+00 2.766875263370117e+00 1.00982e-10 1.79505e-09 2 -6.566217334973153e-01 -6.566217334878736e-01 9.44178e-12 4.84348e-10 3 2.002203261994171e+00 2.002203262020433e+00 2.62625e-11 5.21586e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.015196166904166e+00 1.015196166964639e+00 6.04723e-11 1.88217e-10 2 2.055212422931492e+00 2.055212423029969e+00 9.84777e-11 3.14155e-10 3 1.556981860421883e+00 1.556981860395141e+00 2.67422e-11 4.81318e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 5.091393284370920e-01 5.091393283640904e-01 7.30016e-11 4.82050e-09 * 2 3.560628727925240e-01 3.560628728383473e-01 4.58233e-11 2.38787e-10 3 -5.527763526003471e-01 -5.527763526638794e-01 6.35323e-11 4.03905e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 5.686972826982628e-01 5.686972826805118e-01 1.77510e-11 1.92961e-10 2 4.923246742269350e-01 4.923246742152996e-01 1.16354e-11 4.82996e-10 3 -8.453443141519945e-01 -8.453443141389316e-01 1.30629e-11 5.04119e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 4.310333405311876e-01 4.310333405438920e-01 1.27044e-11 1.30749e-10 2 3.531810759609926e-01 3.531810759811072e-01 2.01146e-11 1.00612e-09 3 -5.892530171562255e-01 -5.892530171668299e-01 1.06044e-11 5.06442e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 4.633649645214999e-01 4.633649644981474e-01 2.33525e-11 1.03438e-10 2 7.226108985966058e-01 7.226108985998092e-01 3.20344e-12 2.70802e-10 3 -3.811335924935174e-01 -3.811335925510903e-01 5.75729e-11 4.45063e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.024015353647965e+00 -2.024015353664518e+00 1.65530e-11 7.86585e-10 2 2.498393674530016e-01 2.498393674117211e-01 4.12805e-11 3.47193e-10 3 1.515544158940204e+00 1.515544158929681e+00 1.05231e-11 1.01041e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 4.342545557602503e-01 4.342545556573028e-01 1.02947e-10 6.03589e-10 2 2.312425305553357e+00 2.312425305563543e+00 1.01856e-11 6.06093e-10 3 1.896003702870711e+00 1.896003702844593e+00 2.61178e-11 1.27829e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.314543689811465e-01 -6.314543690263166e-01 4.51701e-11 3.19696e-11 2 5.913615641704633e-01 5.913615641817567e-01 1.12934e-11 3.14627e-10 3 -4.434697991305530e-01 -4.434697991684040e-01 3.78511e-11 2.51068e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 8.337705715582798e-02 8.337705714066865e-02 1.51593e-11 1.11307e-10 2 3.029339322057043e-01 3.029339321943724e-01 1.13319e-11 1.73067e-10 3 -8.024864828207232e-01 -8.024864828306344e-01 9.91118e-12 6.63611e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -9.950456580748565e-01 -9.950456579801514e-01 9.47050e-11 1.75946e-10 2 -1.269417624721078e+00 -1.269417624631633e+00 8.94451e-11 4.66984e-10 3 4.507503180094100e-01 4.507503179127190e-01 9.66910e-11 2.27409e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -7.995178146780366e-01 -7.995178146507097e-01 2.73269e-11 3.61622e-10 2 1.785595474738073e+00 1.785595474676898e+00 6.11742e-11 4.01495e-10 3 -2.159777337518588e+00 -2.159777337453042e+00 6.55458e-11 1.04637e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.508206766032975e+00 1.508206765941555e+00 9.14193e-11 4.90296e-10 2 -4.079670028412793e+00 -4.079670028372089e+00 4.07043e-11 1.33646e-10 3 1.302727121054229e+00 1.302727120965405e+00 8.88241e-11 5.73798e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.230682022532168e+00 -1.230682022535190e+00 3.02181e-12 1.78651e-10 2 1.167028059115261e+00 1.167028059220272e+00 1.05012e-10 7.60337e-10 3 -2.903044644309538e-01 -2.903044644440035e-01 1.30498e-11 2.22297e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -4.725380987185697e-01 -4.725380987061298e-01 1.24399e-11 1.22014e-09 2 -1.078684109220988e+00 -1.078684109216422e+00 4.56635e-12 4.53559e-10 3 8.106525304920165e-01 8.106525305616412e-01 6.96248e-11 2.05288e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.562852835709091e-01 -6.562852835499123e-01 2.09968e-11 1.32003e-10 2 -2.933467052616691e-02 -2.933467053045213e-02 4.28522e-12 1.12057e-10 3 -7.117663165297046e-01 -7.117663165218521e-01 7.85250e-12 6.50591e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.445275253334352e-01 1.445275253330531e-01 3.82028e-13 1.48723e-10 2 -1.385783665015283e+00 -1.385783665020119e+00 4.83591e-12 1.88425e-09 3 8.486777477557431e-02 8.486777475940240e-02 1.61719e-11 7.03709e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 9.166624233815152e-01 9.166624234148015e-01 3.32864e-11 4.23242e-10 2 6.700035665073473e-01 6.700035665312910e-01 2.39437e-11 7.76595e-10 3 8.394483417996647e-01 8.394483417707197e-01 2.89450e-11 1.01465e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 1.46240e-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 = Ni | a0 = 3.51999950409 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.302538357892621e-01 2.302538356750101e-01 1.14252e-10 2.30997e-10 2 -2.016580553573387e-01 -2.016580553519387e-01 5.39999e-12 2.92936e-10 3 -9.347306253411945e-02 -9.347306251325058e-02 2.08689e-11 1.19696e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -7.076714164083151e-01 -7.076714164896969e-01 8.13818e-11 4.46900e-10 2 5.647957269501852e-01 5.647957268861056e-01 6.40796e-11 5.03808e-10 3 6.458688200158671e-01 6.458688200562847e-01 4.04176e-11 1.21340e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -5.968626888002715e-01 -5.968626887382195e-01 6.20520e-11 1.75086e-09 2 2.331567316877468e-01 2.331567316898474e-01 2.10063e-12 7.52140e-10 3 4.396222298903080e-02 4.396222269669871e-02 2.92332e-10 9.97418e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 7.703233725027293e-01 7.703233724258504e-01 7.68789e-11 8.93098e-10 2 6.304010750177408e-01 6.304010750308934e-01 1.31526e-11 2.08491e-09 3 1.026751403007968e+00 1.026751402980782e+00 2.71854e-11 2.06313e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -6.263745510056161e-01 -6.263745509978882e-01 7.72793e-12 7.13914e-10 2 -2.492468312524458e-01 -2.492468312741142e-01 2.16684e-11 5.79439e-10 3 7.392327069582540e-01 7.392327070753439e-01 1.17090e-10 2.54093e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.966176642169764e-01 1.966176642417375e-01 2.47611e-11 2.87629e-10 2 4.883887422156674e-01 4.883887420525987e-01 1.63069e-10 5.73475e-10 3 -1.001714397541220e+00 -1.001714397357273e+00 1.83947e-10 8.70745e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -3.140122371456867e-01 -3.140122372490596e-01 1.03373e-10 4.03018e-09 * 2 -1.652103386977905e-01 -1.652103386811248e-01 1.66658e-11 3.41916e-09 3 6.791044802596909e-01 6.791044803773549e-01 1.17664e-10 6.13719e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.408994834428206e+00 -1.408994834254509e+00 1.73697e-10 3.09353e-10 2 2.132733322984376e+00 2.132733322867305e+00 1.17071e-10 4.57911e-10 3 -5.356034205077652e+00 -5.356034205397253e+00 3.19601e-10 7.64135e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.199282073587976e-01 1.199282072899704e-01 6.88272e-11 3.48061e-10 2 -6.602301460689263e-01 -6.602301460762241e-01 7.29783e-12 5.90494e-11 3 1.586450648817432e-01 1.586450648775579e-01 4.18532e-12 5.07357e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 9.114752554528746e-01 9.114752553682357e-01 8.46389e-11 2.92358e-10 2 -4.289938030020666e-01 -4.289938029160591e-01 8.60075e-11 7.70245e-10 3 4.993565438010090e-01 4.993565438452728e-01 4.42638e-11 5.56290e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.492823150407613e+00 1.492823150409597e+00 1.98419e-12 2.01357e-09 2 -7.897726749911977e-01 -7.897726750023547e-01 1.11570e-11 3.52278e-10 3 1.125961901856589e+00 1.125961901991355e+00 1.34767e-10 4.16486e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 2.991903129285704e-01 2.991903129460817e-01 1.75113e-11 3.52356e-10 2 -3.504698539703867e-01 -3.504698538390296e-01 1.31357e-10 3.62011e-11 3 7.739831373917521e-01 7.739831373698917e-01 2.18604e-11 1.40527e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.470256994895187e+00 -1.470256995054275e+00 1.59088e-10 1.46033e-09 2 3.712112983621049e-01 3.712112986541571e-01 2.92052e-10 2.83724e-10 3 -1.351545759005223e+00 -1.351545758972187e+00 3.30362e-11 1.53216e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.009820930092305e+00 1.009820930141268e+00 4.89628e-11 2.82592e-10 2 -4.034361594547548e-01 -4.034361597634398e-01 3.08685e-10 5.23882e-10 3 -1.132261188081589e+00 -1.132261187926350e+00 1.55238e-10 4.45816e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.775257511276718e+00 3.775257511025143e+00 2.51575e-10 2.96736e-10 2 8.464231278356549e-01 8.464231277772599e-01 5.83950e-11 4.19109e-10 3 5.411018489637072e-01 5.411018488248300e-01 1.38877e-10 8.90712e-09 * ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.936888173537167e+00 -2.936888173564233e+00 2.70655e-11 3.63833e-10 2 9.328588151292473e-01 9.328588152731397e-01 1.43892e-10 1.00977e-08 * 3 1.789006307862555e+00 1.789006307936511e+00 7.39564e-11 1.13799e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 9.945980280844592e-01 9.945980281460166e-01 6.15574e-11 1.35099e-09 2 8.615541263398336e-01 8.615541272952855e-01 9.55452e-10 7.78697e-10 3 -5.043489358058351e-01 -5.043489356425839e-01 1.63251e-10 7.19504e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -6.757762623862189e-01 -6.757762624901320e-01 1.03913e-10 4.83705e-10 2 -8.344049552485211e-01 -8.344049551907474e-01 5.77737e-11 8.90491e-10 3 -1.489787685489650e+00 -1.489787685350830e+00 1.38820e-10 5.32212e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.847751513916006e+00 -1.847751514026064e+00 1.10058e-10 1.69720e-09 2 -1.283926359236673e+00 -1.283926359244679e+00 8.00604e-12 1.36330e-09 3 -3.346799057206170e-01 -3.346799057139518e-01 6.66517e-12 5.01607e-09 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 6.919783050721756e-01 6.919783050665812e-01 5.59441e-12 8.39410e-11 2 5.592876696402848e-01 5.592876696142010e-01 2.60838e-11 1.19344e-10 3 -7.727833868543027e-01 -7.727833868862316e-01 3.19289e-11 1.24244e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -9.977442489475465e-01 -9.977442489279494e-01 1.95971e-11 3.00677e-10 2 -6.034166757267486e+00 -6.034166757475452e+00 2.07966e-10 5.74478e-10 3 3.054336194346996e+00 3.054336194297157e+00 4.98392e-11 3.25088e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.629365039972586e+00 4.629365040133405e+00 1.60819e-10 5.56356e-10 2 -8.295162454824276e-01 -8.295162454712275e-01 1.12002e-11 1.29673e-09 3 -1.484479101835460e+00 -1.484479101870487e+00 3.50262e-11 1.46680e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -7.601740307550288e-01 -7.601740308421879e-01 8.71592e-11 4.92913e-10 2 6.974000754768036e-01 6.974000754424492e-01 3.43544e-11 2.47668e-10 3 -8.880146467674632e-01 -8.880146468902619e-01 1.22799e-10 2.10709e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 3.369096201389023e-01 3.369096203853014e-01 2.46399e-10 2.49790e-10 2 2.687525137377718e+00 2.687525137785132e+00 4.07414e-10 3.28352e-10 3 2.211659353153329e+00 2.211659353398264e+00 2.44936e-10 4.28368e-09 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 6.772649882502505e-01 6.772649881704235e-01 7.98270e-11 1.60051e-10 2 -6.306319247654374e-01 -6.306319247588782e-01 6.55920e-12 3.86623e-10 3 -5.740275501637039e-01 -5.740275502230676e-01 5.93637e-11 6.31719e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 9.444888417319333e-01 9.444888417557895e-01 2.38563e-11 2.03271e-10 2 1.118414737590631e-01 1.118414739936846e-01 2.34621e-10 7.36952e-09 * 3 -7.633110145015869e+00 -7.633110144819662e+00 1.96207e-10 2.10978e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.168419260012062e+00 -1.168419259977191e+00 3.48717e-11 9.09643e-11 2 -2.043774649665644e+00 -2.043774649690801e+00 2.51568e-11 4.09368e-10 3 1.138444393695084e+00 1.138444393752602e+00 5.75175e-11 6.78484e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -3.124220113720850e+00 -3.124220113612100e+00 1.08750e-10 1.14722e-09 2 1.478648356131610e-01 1.478648355908463e-01 2.23147e-11 2.23906e-10 3 2.743043925710056e+00 2.743043925493480e+00 2.16576e-10 7.72014e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -3.161223047688729e+00 -3.161223047717628e+00 2.88991e-11 8.00006e-09 * 2 2.762072252433612e+00 2.762072252405008e+00 2.86033e-11 5.14170e-10 3 2.918547426561293e+00 2.918547426519210e+00 4.20823e-11 5.66705e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -9.040859184978687e-01 -9.040859184855000e-01 1.23687e-11 8.10312e-10 2 -6.496728693944183e-01 -6.496728693790356e-01 1.53827e-11 1.36278e-10 3 -3.992119368539180e-01 -3.992119368352602e-01 1.86578e-11 1.37104e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -5.122749938258881e-01 -5.122749939233524e-01 9.74643e-11 2.93356e-10 2 8.399954834178469e-01 8.399954836001383e-01 1.82291e-10 1.79944e-09 3 7.889286008532299e-01 7.889286007742067e-01 7.90232e-11 6.29868e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 4.132435222694492e+00 4.132435222106068e+00 5.88424e-10 1.55409e-08 * 2 6.876017296144696e-01 6.876017295911683e-01 2.33014e-11 1.92221e-09 3 2.137537574438469e+00 2.137537574549074e+00 1.10604e-10 5.67090e-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 = 3, direction = 3: |F_model - F_numer| error = ----------------------- = 6.64962e-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 = Cu Ni | a0 = 3.49178796324 | (Configuration in file "config-CuNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 3.000373583945354e-01 3.000373584370897e-01 4.25543e-11 2.78530e-10 2 8.433415998350077e-01 8.433415998832549e-01 4.82472e-11 5.47595e-10 3 2.033383634294667e-01 2.033383633589651e-01 7.05016e-11 4.72875e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.068014914555353e+00 -4.068014914426128e+00 1.29226e-10 4.77196e-10 2 -4.282952299299255e+00 -4.282952299168467e+00 1.30789e-10 1.96523e-09 3 -4.816445432373858e+00 -4.816445432361166e+00 1.26921e-11 3.91621e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 3.584618241712167e-01 3.584618242161725e-01 4.49558e-11 2.52540e-09 2 -2.903644068566276e+00 -2.903644068537378e+00 2.88973e-11 6.50699e-10 3 3.942489717929961e-01 3.942489719122069e-01 1.19211e-10 9.16882e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -2.405252452111001e+00 -2.405252452171760e+00 6.07594e-11 3.68709e-09 2 -1.945965281651424e+00 -1.945965281727054e+00 7.56306e-11 1.14890e-09 3 -1.211130654631163e+00 -1.211130654942971e+00 3.11807e-10 8.90987e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 3.926639103053313e-01 3.926639095787020e-01 7.26629e-10 1.30072e-09 2 7.763457683917643e-01 7.763457682486693e-01 1.43095e-10 8.44585e-10 3 5.148181118479590e-01 5.148181123986608e-01 5.50702e-10 1.47530e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.692200818594003e+00 1.692200818448101e+00 1.45902e-10 3.66577e-10 2 -3.129103789319629e+00 -3.129103789297659e+00 2.19695e-11 1.18684e-09 3 -4.051155145520862e+00 -4.051155145372500e+00 1.48361e-10 2.80338e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.009882504840209e+00 -1.009882504845308e+00 5.09903e-12 5.00606e-10 2 4.940863578384684e-01 4.940863578773910e-01 3.89225e-11 5.08523e-10 3 1.083151799246571e-02 1.083151809081896e-02 9.83532e-11 2.60568e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.328001971744253e+00 1.328001971864469e+00 1.20216e-10 3.31573e-10 2 -4.462440964992025e+00 -4.462440964883692e+00 1.08333e-10 2.03015e-10 3 3.512888615802768e+00 3.512888615722462e+00 8.03060e-11 1.05860e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 3.683962113774783e-01 3.683962113641101e-01 1.33682e-11 1.64095e-11 2 1.851431526799550e-01 1.851431526835878e-01 3.63284e-12 2.94017e-10 3 -7.546004428863991e-02 -7.546004427004509e-02 1.85948e-11 4.10132e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.500979128137013e+00 1.500979128124221e+00 1.27924e-11 7.81009e-10 2 -6.359912584262897e-01 -6.359912581838606e-01 2.42429e-10 3.09201e-10 3 -8.751849113534123e-01 -8.751849113961836e-01 4.27713e-11 6.19368e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.918360204713005e+00 -1.918360204699174e+00 1.38314e-11 1.36881e-09 2 4.603151015107694e+00 4.603151014989028e+00 1.18666e-10 8.31036e-10 3 3.507934872792470e+00 3.507934872751720e+00 4.07496e-11 5.57043e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -1.648926546076279e+00 -1.648926545995627e+00 8.06517e-11 1.89164e-09 2 2.635409628387160e+00 2.635409628496576e+00 1.09416e-10 7.51791e-09 * 3 -2.041840659750028e+00 -2.041840659970111e+00 2.20082e-10 1.17606e-08 * ----------------------------------------------------------------------------------------------------- 13 Ni 1 3.450209265096871e+00 3.450209265298550e+00 2.01679e-10 4.25542e-09 2 4.670324015277846e+00 4.670324015391630e+00 1.13784e-10 3.33696e-10 3 -4.119017554472613e+00 -4.119017554499865e+00 2.72520e-11 1.59316e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -7.498036570504658e-01 -7.498036570364807e-01 1.39851e-11 6.39850e-10 2 -7.179941124803429e-01 -7.179941124947713e-01 1.44283e-11 1.78368e-09 3 7.594777489903646e-01 7.594777489035750e-01 8.67896e-11 3.29197e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.240761468921049e+00 1.240761468943762e+00 2.27129e-11 1.70528e-10 2 4.048340326298478e+00 4.048340326273298e+00 2.51799e-11 1.32523e-10 3 2.476379460405736e+00 2.476379460300646e+00 1.05090e-10 7.61233e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.162577718857460e+00 1.162577718980335e+00 1.22876e-10 3.15136e-10 2 -1.597289969712443e-01 -1.597289969630754e-01 8.16899e-12 1.08215e-09 3 -1.303677842163880e+00 -1.303677841989971e+00 1.73909e-10 2.05480e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -4.799300410727109e-01 -4.799300410789424e-01 6.23157e-12 1.95744e-10 2 -1.997463117955919e+00 -1.997463118094267e+00 1.38349e-10 5.54973e-10 3 -2.172484604279890e+00 -2.172484604267312e+00 1.25779e-11 1.35459e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -9.445849773397793e-01 -9.445849773248393e-01 1.49400e-11 1.02130e-09 2 1.758641325384251e+00 1.758641325160381e+00 2.23870e-10 7.62927e-10 3 1.322945163840057e+00 1.322945163850473e+00 1.04163e-11 6.94627e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 3.390704261416305e-01 3.390704261601761e-01 1.85456e-11 1.32764e-10 2 -4.911512108082623e-01 -4.911512108006580e-01 7.60431e-12 3.63826e-10 3 3.144435975497955e-01 3.144435975541821e-01 4.38655e-12 2.12949e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -2.801133739207249e-01 -2.801133723168849e-01 1.60384e-09 5.68558e-10 2 2.360634353126634e+00 2.360634353267720e+00 1.41086e-10 6.57232e-10 3 1.278582102614558e+00 1.278582103180788e+00 5.66231e-10 4.70242e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.189472013626518e+00 1.189472013812631e+00 1.86113e-10 1.46969e-09 2 -1.251870953673298e+00 -1.251870953301235e+00 3.72063e-10 8.13838e-09 * 3 -6.882047168485973e-01 -6.882047168933826e-01 4.47853e-11 1.82044e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.849353082958336e+00 1.849353081291641e+00 1.66669e-09 3.51359e-08 * 2 -1.547157155331817e+00 -1.547157155660942e+00 3.29125e-10 8.87940e-09 * 3 7.781900216436936e-01 7.781900212864225e-01 3.57271e-10 5.55845e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.037054577711338e+00 -1.037054577673916e+00 3.74221e-11 1.55897e-09 2 9.379026927439342e-01 9.379026927386446e-01 5.28966e-12 1.13483e-09 3 -1.022353594986202e+00 -1.022353595356311e+00 3.70109e-10 4.02765e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 9.315180956344316e-01 9.315180955777587e-01 5.66729e-11 5.73023e-10 2 -6.217635810981574e-01 -6.217635811680381e-01 6.98807e-11 1.97398e-09 3 2.244304341818289e+00 2.244304342117085e+00 2.98796e-10 2.03776e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.874253654754843e+00 -1.874253654687652e+00 6.71907e-11 1.01623e-09 2 -1.729585333112988e+00 -1.729585332966363e+00 1.46626e-10 3.10085e-10 3 4.051760826805208e+00 4.051760826745611e+00 5.95968e-11 5.03225e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 4.002506873855257e-01 4.002506873813333e-01 4.19237e-12 8.29697e-10 2 1.365117789977336e+00 1.365117789764211e+00 2.13126e-10 1.67376e-09 3 1.325992635891827e+00 1.325992635910020e+00 1.81934e-11 2.26618e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.563959164435018e+00 1.563959164449933e+00 1.49154e-11 2.99050e-10 2 -9.361168508527380e-01 -9.361168508816667e-01 2.89287e-11 6.35400e-10 3 1.388598681399077e+00 1.388598681425288e+00 2.62113e-11 4.67469e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -9.839729103582642e-02 -9.839729138560045e-02 3.49774e-10 1.95288e-08 * 2 4.261039860694092e-01 4.261039864857809e-01 4.16372e-10 2.00744e-09 3 -5.650189987852495e-01 -5.650189984332858e-01 3.51964e-10 2.59325e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.620927328174325e+00 -1.620927328201101e+00 2.67757e-11 9.64125e-10 2 1.657181276761956e+00 1.657181276733009e+00 2.89471e-11 4.98445e-09 * 3 -4.605470077257555e-01 -4.605470077580677e-01 3.23122e-11 4.64615e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 1.950061650704630e+00 1.950061650465283e+00 2.39346e-10 1.78930e-09 2 9.027298723267940e-01 9.027298722926791e-01 3.41149e-11 2.39221e-09 3 -2.214308729799678e+00 -2.214308729814102e+00 1.44249e-11 3.49690e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 7.706611216068453e-01 7.706611215827440e-01 2.41013e-11 5.24000e-10 2 -1.841484582065688e+00 -1.841484582034076e+00 3.16120e-11 1.36995e-09 3 5.224103738857930e-01 5.224103738991780e-01 1.33850e-11 3.25301e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -2.653134394736285e+00 -2.653134394827009e+00 9.07248e-11 2.03165e-10 2 9.899603963986698e-01 9.899603964421391e-01 4.34692e-11 6.34599e-10 3 1.009684488477304e+00 1.009684488402121e+00 7.51839e-11 3.26632e-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 = 7, direction = 3: |F_model - F_numer| error = ----------------------- = 9.08028e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.08028e-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 9.08028e-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.