!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 Supported species : Al Mn Pd random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.21071853638 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.005192019281738e-01 3.005192019298299e-01 1.65618e-12 1.55802e-10 2 1.846851893610864e-01 1.846851893872671e-01 2.61808e-11 2.57573e-09 3 1.876814030411424e-01 1.876814030204307e-01 2.07117e-11 3.89556e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -3.917283807036185e-01 -3.917283804335863e-01 2.70032e-10 2.65020e-09 2 5.847959505734005e-01 5.847959506232171e-01 4.98166e-11 3.87500e-09 3 2.255015503814015e-01 2.255015503461053e-01 3.52963e-11 4.36719e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 -9.269899321897309e-03 -9.269899313393027e-03 8.50428e-12 1.74018e-09 2 1.911729829833446e-01 1.911729830188909e-01 3.55463e-11 4.52235e-10 3 5.715461704046753e-03 5.715461580874907e-03 1.23172e-10 5.80572e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 2.991577799621776e-01 2.991577798885109e-01 7.36667e-11 4.09493e-10 2 4.780637833493914e-02 4.780637842610500e-02 9.11659e-11 2.52924e-10 3 2.534469244676864e-01 2.534469246804901e-01 2.12804e-10 1.15106e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 4.452997096536418e-01 4.452997096349661e-01 1.86757e-11 5.67398e-10 2 -1.725955724974993e-01 -1.725955726118027e-01 1.14303e-10 2.02538e-09 3 2.636367580703255e-01 2.636367580722135e-01 1.88799e-12 2.43297e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -2.920119498005044e-01 -2.920119497834486e-01 1.70559e-11 4.72716e-09 2 1.772932143451907e-01 1.772932142485243e-01 9.66664e-11 1.36347e-09 3 2.589639705130136e-01 2.589639713919047e-01 8.78891e-10 2.21117e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.751815067125532e-01 1.751815063915472e-01 3.21006e-10 7.83070e-10 2 -9.301357509197542e-01 -9.301357508533806e-01 6.63736e-11 1.02242e-08 * 3 -1.211923505876460e+00 -1.211923506043357e+00 1.66896e-10 2.54831e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -9.275552868978489e-01 -9.275552868560925e-01 4.17565e-11 6.57966e-10 2 -3.802133668652722e-01 -3.802133670163114e-01 1.51039e-10 1.41790e-09 3 1.469148212202319e-01 1.469148212570166e-01 3.67848e-11 4.27185e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.582477183037265e-01 -1.582477182999769e-01 3.74956e-12 7.23904e-10 2 -9.480393263774015e-01 -9.480393266037600e-01 2.26358e-10 4.46239e-10 3 -7.589444493012071e-01 -7.589444492535364e-01 4.76706e-11 7.94397e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.361736096897842e-01 -1.361736095879924e-01 1.01792e-10 2.45178e-10 2 3.849686094111594e-01 3.849686093969527e-01 1.42067e-11 1.10839e-09 3 -3.600407069873319e-01 -3.600407070167146e-01 2.93827e-11 4.44029e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 6.977779687154495e-01 6.977779688964253e-01 1.80976e-10 2.82011e-08 * 2 -7.549723481246461e-01 -7.549723479930494e-01 1.31597e-10 4.34779e-10 3 -7.639973465719518e-02 -7.639973485909086e-02 2.01896e-10 1.47476e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -4.369545582195048e-02 -4.369545578352902e-02 3.84215e-11 3.58129e-10 2 8.922263644964025e-01 8.922263645464291e-01 5.00266e-11 7.13578e-10 3 3.997652196517835e-01 3.997652197779332e-01 1.26150e-10 1.92342e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -2.983819541519402e-01 -2.983819542066996e-01 5.47593e-11 6.19466e-09 2 -5.086774339372052e-01 -5.086774338415970e-01 9.56082e-11 4.95360e-10 3 -1.183056495828912e+00 -1.183056495638301e+00 1.90611e-10 1.89562e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -2.511944608201529e-01 -2.511944608334412e-01 1.32883e-11 4.91465e-09 2 -2.847804593603561e-01 -2.847804592448298e-01 1.15526e-10 1.43401e-09 3 2.951303474884359e-01 2.951303475262332e-01 3.77973e-11 4.45855e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.117693859529287e+00 1.117693859417395e+00 1.11892e-10 6.10198e-10 2 2.877063721962667e-01 2.877063722529395e-01 5.66728e-11 1.68615e-10 3 5.251462319091160e-01 5.251462319035951e-01 5.52092e-12 3.98273e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 3.748845328457486e-01 3.748845328038299e-01 4.19187e-11 1.21218e-09 2 7.171527871749857e-01 7.171527871594963e-01 1.54894e-11 1.18122e-09 3 6.153159893576803e-01 6.153159893483012e-01 9.37905e-12 2.54987e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.042605165412678e-01 2.042605164611166e-01 8.01511e-11 5.35434e-10 2 2.367552857132695e-01 2.367552856391181e-01 7.41514e-11 8.42971e-10 3 -1.525798353532331e-01 -1.525798353085630e-01 4.46700e-11 1.06161e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.081421208063845e-01 2.081421212498253e-01 4.43441e-10 3.19001e-09 2 2.896492755426432e-01 2.896492754942791e-01 4.83641e-11 2.73460e-09 3 -1.319365678291713e-01 -1.319365679440689e-01 1.14898e-10 1.47075e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.208324821265699e-01 2.208324822047858e-01 7.82159e-11 8.09314e-10 2 2.182290052381923e-01 2.182290053468343e-01 1.08642e-10 2.93601e-10 3 -1.381573551636092e-01 -1.381573553182162e-01 1.54607e-10 3.41907e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 2.758044634708522e-01 2.758044635595712e-01 8.87190e-11 1.85003e-09 2 1.572995676776839e-01 1.572995677374074e-01 5.97236e-11 7.23220e-10 3 -2.739810207677492e-01 -2.739810203920798e-01 3.75669e-10 5.67512e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -7.376619039504974e-01 -7.376619039507810e-01 2.83662e-13 1.64525e-09 2 -3.805049231334738e-02 -3.805049216278106e-02 1.50566e-10 7.72658e-10 3 3.775664404648735e-01 3.775664403197296e-01 1.45144e-10 8.52694e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.516142097591988e-01 2.516142096921065e-01 6.70923e-11 7.42486e-09 2 1.233232029206060e+00 1.233232029428364e+00 2.22304e-10 1.12990e-09 3 9.727206767352732e-01 9.727206766674422e-01 6.78310e-11 6.71597e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.667906742418057e-01 -3.667906741475314e-01 9.42743e-11 1.33256e-10 2 2.652550717991451e-01 2.652550720221055e-01 2.22960e-10 5.45720e-09 3 -2.629082200443299e-01 -2.629082204123721e-01 3.68042e-10 2.08828e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.714463171748748e-02 -2.714463173862391e-02 2.11364e-11 8.03761e-10 2 9.877176478550014e-02 9.877176487250793e-02 8.70078e-11 1.94383e-09 3 -3.100045848762623e-01 -3.100045847238876e-01 1.52375e-10 6.52594e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -6.932401851512879e-01 -6.932401850093466e-01 1.41941e-10 1.44972e-09 2 -5.736822281443146e-01 -5.736822280523928e-01 9.19218e-11 1.69265e-10 3 1.021670258301683e+00 1.021670258307492e+00 5.80913e-12 1.09713e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 2.270067067081742e-02 2.270067054228328e-02 1.28534e-10 2.50023e-09 2 4.072246316716767e-01 4.072246317634816e-01 9.18049e-11 1.61539e-09 3 -2.788536249703668e-01 -2.788536250922948e-01 1.21928e-10 6.15033e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.480064182055069e-01 5.480064182786643e-01 7.31574e-11 3.57595e-09 2 -1.300946223726759e+00 -1.300946223901823e+00 1.75063e-10 4.20593e-08 * 3 6.815876626464820e-02 6.815876612916244e-02 1.35486e-10 5.37883e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -4.638319108688395e-01 -4.638319107817554e-01 8.70841e-11 1.75289e-09 2 3.823234996446075e-01 3.823235005802488e-01 9.35641e-10 8.00740e-10 3 -2.962102935314959e-01 -2.962102936098480e-01 7.83521e-11 5.13426e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.637741811385731e-01 -2.637741810627949e-01 7.57782e-11 7.34212e-10 2 -4.459588758149827e-01 -4.459588762358131e-01 4.20830e-10 7.44519e-09 3 1.383532885786876e-01 1.383532887351726e-01 1.56485e-10 4.46824e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -2.299934612280768e-01 -2.299934609383215e-01 2.89755e-10 3.95582e-10 2 9.786330850875495e-02 9.786330784727139e-02 6.61484e-10 3.69753e-09 3 -4.544661905125886e-01 -4.544661930188248e-01 2.50624e-09 7.15447e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -1.566287991088984e-02 -1.566287997789840e-02 6.70086e-11 5.33892e-10 2 -6.088420510066684e-01 -6.088420521734924e-01 1.16682e-09 4.64449e-09 3 2.376085427335613e-01 2.376085441095727e-01 1.37601e-09 1.89715e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.644831027912515e-01 1.644831023704301e-01 4.20821e-10 2.03945e-09 2 9.248284042389771e-02 9.248284058731986e-02 1.63422e-10 6.86252e-10 3 -1.038340651836770e-01 -1.038340651001902e-01 8.34868e-11 7.50378e-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 = ----------------------- = 2.15506e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Mn | a0 = 3.47457962036 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 3.620850598225910e+00 3.620850597879402e+00 3.46507e-10 7.12183e-09 2 4.241017888698159e+00 4.241017888693788e+00 4.37073e-12 2.17388e-08 * 3 5.647440939063057e+00 5.647440938930639e+00 1.32419e-10 2.98994e-09 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -2.340368278721768e+00 -2.340368278713380e+00 8.38796e-12 3.47960e-08 * 2 -3.622714541567003e+00 -3.622714541022027e+00 5.44976e-10 1.96237e-09 3 2.465260372504197e+00 2.465260372490925e+00 1.32716e-11 4.56477e-09 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -3.603802541282023e+00 -3.603802541963659e+00 6.81636e-10 2.07172e-09 2 2.556522858849506e+00 2.556522858590300e+00 2.59206e-10 1.51786e-09 3 -2.085813308158802e+00 -2.085813307732965e+00 4.25837e-10 7.30819e-10 ----------------------------------------------------------------------------------------------------- 4 Mn 1 4.278958795718431e+00 4.278958795735514e+00 1.70832e-11 3.06509e-09 2 -3.894050814977508e+00 -3.894050815043289e+00 6.57812e-11 5.05918e-09 3 -1.805518051409854e+00 -1.805518051439655e+00 2.98008e-11 1.99874e-09 ----------------------------------------------------------------------------------------------------- 5 Mn 1 1.904295802350854e+00 1.904295801775841e+00 5.75013e-10 7.21323e-09 2 6.126024754208573e+00 6.126024753907063e+00 3.01510e-10 1.38592e-09 3 4.719172125598927e+00 4.719172125588668e+00 1.02593e-11 3.33499e-09 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -4.989590502322598e+00 -4.989590502560160e+00 2.37562e-10 2.07298e-09 2 -2.126186222572584e+00 -2.126186224301500e+00 1.72892e-09 5.91313e-09 3 6.187263212678325e+00 6.187263212938014e+00 2.59688e-10 4.70580e-09 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -5.887129751350211e+00 -5.887129751464751e+00 1.14539e-10 1.73316e-10 2 5.209194361461939e+00 5.209194361211138e+00 2.50800e-10 7.04707e-09 3 -1.628588141309850e+00 -1.628588141251197e+00 5.86533e-11 3.08942e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 2.762971317943933e+00 2.762971316914919e+00 1.02901e-09 5.55746e-09 2 -2.233001388582467e+00 -2.233001388681644e+00 9.91767e-11 2.74288e-09 3 -2.816374388056477e+00 -2.816374388130733e+00 7.42562e-11 1.13872e-09 ----------------------------------------------------------------------------------------------------- 9 Mn 1 4.587571875407085e+00 4.587571875417062e+00 9.97691e-12 1.37091e-09 2 1.567267024922945e+00 1.567267024637792e+00 2.85153e-10 4.85209e-08 * 3 5.339653869096187e+00 5.339653868952649e+00 1.43539e-10 3.62880e-08 * ----------------------------------------------------------------------------------------------------- 10 Mn 1 -1.715982547305700e+00 -1.715982547143410e+00 1.62290e-10 4.60464e-08 * 2 -2.387039673499706e+00 -2.387039673676249e+00 1.76543e-10 5.43490e-10 3 3.661340680596952e+00 3.661340680639849e+00 4.28968e-11 8.04436e-10 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -2.010946916463969e+00 -2.010946916490099e+00 2.61307e-11 7.70606e-09 2 4.717325297831333e-01 4.717325298932604e-01 1.10127e-10 1.10359e-08 3 -8.781689563401360e-01 -8.781689559920540e-01 3.48082e-10 1.67695e-09 ----------------------------------------------------------------------------------------------------- 12 Mn 1 5.369394844049991e+00 5.369394844373204e+00 3.23213e-10 4.26074e-09 2 -5.086304270144725e+00 -5.086304270119788e+00 2.49374e-11 6.59079e-10 3 -1.343478363039245e+00 -1.343478363082595e+00 4.33504e-11 2.96907e-08 * ----------------------------------------------------------------------------------------------------- 13 Mn 1 3.423833748080692e+00 3.423833748090059e+00 9.36762e-12 1.56463e-09 2 2.145659712241096e+00 2.145659712231406e+00 9.69047e-12 2.88933e-10 3 2.344147604604447e+00 2.344147604655324e+00 5.08762e-11 1.34023e-09 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -2.634043366444329e+00 -2.634043366193748e+00 2.50581e-10 1.74638e-09 2 -2.045408727870750e+00 -2.045408729288359e+00 1.41761e-09 2.21544e-09 3 3.636533016729868e+00 3.636533016616229e+00 1.13639e-10 2.59077e-08 * ----------------------------------------------------------------------------------------------------- 15 Mn 1 -3.995022692440511e+00 -3.995022692304439e+00 1.36072e-10 1.55863e-09 2 9.025787426262746e-01 9.025787428314399e-01 2.05165e-10 1.04755e-08 3 -6.703290044603399e-01 -6.703290046002719e-01 1.39932e-10 1.90361e-09 ----------------------------------------------------------------------------------------------------- 16 Mn 1 8.234727174013322e-01 8.234727182519097e-01 8.50577e-10 2.56467e-09 2 -4.553374226692433e+00 -4.553374227504718e+00 8.12285e-10 2.47478e-09 3 -2.566840134724572e-01 -2.566840149306854e-01 1.45823e-09 1.61435e-09 ----------------------------------------------------------------------------------------------------- 17 Mn 1 4.652583833046661e+00 4.652583833131977e+00 8.53158e-11 1.97177e-09 2 5.909682299862624e+00 5.909682300284661e+00 4.22038e-10 3.00463e-09 3 -1.720069173662095e+00 -1.720069173496806e+00 1.65289e-10 2.15238e-09 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -2.583761611144021e+00 -2.583761611252898e+00 1.08877e-10 1.02547e-09 2 -2.608131868711252e+00 -2.608131869067762e+00 3.56510e-10 1.02826e-09 3 4.049783038988611e+00 4.049783038889467e+00 9.91438e-11 8.97384e-09 ----------------------------------------------------------------------------------------------------- 19 Mn 1 9.006773618824484e-01 9.006773620651305e-01 1.82682e-10 1.34704e-08 2 6.232333221835037e+00 6.232333223331850e+00 1.49681e-09 4.61504e-09 3 -4.989581667609699e+00 -4.989581667796741e+00 1.87041e-10 2.20378e-08 * ----------------------------------------------------------------------------------------------------- 20 Mn 1 5.709473479093124e+00 5.709473479092111e+00 1.01341e-12 6.82799e-09 2 4.072992858253232e-01 4.072992860154808e-01 1.90158e-10 1.01722e-08 3 -5.238322114463439e+00 -5.238322114529424e+00 6.59854e-11 1.71912e-09 ----------------------------------------------------------------------------------------------------- 21 Mn 1 5.556699447552121e-01 5.556699449409261e-01 1.85714e-10 9.88005e-10 2 4.847864448397001e+00 4.847864446926892e+00 1.47011e-09 1.52895e-09 3 3.008877786382063e+00 3.008877786906517e+00 5.24454e-10 3.63486e-09 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -2.441634692763785e+00 -2.441634692222643e+00 5.41142e-10 4.04203e-09 2 -9.516561714122072e-01 -9.516561715726384e-01 1.60431e-10 4.06486e-09 3 1.766221490263723e+00 1.766221490229334e+00 3.43889e-11 2.33981e-09 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -4.781994087320642e+00 -4.781994087124462e+00 1.96180e-10 2.91533e-09 2 4.271923294512019e+00 4.271923294396933e+00 1.15087e-10 1.12420e-09 3 -3.488640110034860e+00 -3.488640109973962e+00 6.08980e-11 2.17280e-09 ----------------------------------------------------------------------------------------------------- 24 Mn 1 1.428288812120818e+00 1.428288812087489e+00 3.33291e-11 1.98875e-09 2 -2.961473829672663e+00 -2.961473829594143e+00 7.85199e-11 2.63843e-09 3 -6.049635217398490e+00 -6.049635217382033e+00 1.64571e-11 2.78154e-09 ----------------------------------------------------------------------------------------------------- 25 Mn 1 3.119489582533794e+00 3.119489581591217e+00 9.42578e-10 3.71451e-09 2 8.443562529791337e-01 8.443562530171709e-01 3.80371e-11 2.80566e-09 3 2.122140007878540e+00 2.122140007522407e+00 3.56134e-10 1.41429e-08 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -8.924737333365009e-01 -8.924737337603268e-01 4.23826e-10 8.01756e-09 2 -1.609876465048634e+00 -1.609876465820521e+00 7.71887e-10 3.42032e-09 3 9.001092544222947e-01 9.001092536199411e-01 8.02354e-10 2.37504e-09 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -1.751442042944996e+00 -1.751442043889117e+00 9.44121e-10 5.91387e-09 2 1.010862484264891e+00 1.010862484191657e+00 7.32343e-11 7.83865e-08 * 3 -2.087002903321933e+00 -2.087002903531747e+00 2.09814e-10 2.16460e-09 ----------------------------------------------------------------------------------------------------- 28 Mn 1 3.253329407216137e+00 3.253329406806062e+00 4.10076e-10 1.44375e-08 2 -4.923191053785827e+00 -4.923191053907716e+00 1.21889e-10 1.54505e-09 3 -4.283730013446910e+00 -4.283730013639051e+00 1.92141e-10 4.86336e-10 ----------------------------------------------------------------------------------------------------- 29 Mn 1 3.124617732833066e+00 3.124617732720628e+00 1.12438e-10 2.87936e-09 2 3.240314878490701e+00 3.240314877684246e+00 8.06455e-10 1.28916e-09 3 2.816989878211350e+00 2.816989877615752e+00 5.95599e-10 2.69000e-09 ----------------------------------------------------------------------------------------------------- 30 Mn 1 -6.943867762817995e+00 -6.943867762958671e+00 1.40677e-10 3.14302e-09 2 -6.434856738178704e+00 -6.434856738595538e+00 4.16834e-10 2.55466e-09 3 1.943107255120652e+00 1.943107255082969e+00 3.76823e-11 5.93192e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 -5.815502651482193e+00 -5.815502651039325e+00 4.42868e-10 8.19536e-10 2 1.145790831144156e+00 1.145790830443719e+00 7.00438e-10 7.30632e-10 3 -5.038268105160284e+00 -5.038268105225032e+00 6.47482e-11 4.20066e-09 ----------------------------------------------------------------------------------------------------- 32 Mn 1 2.872083325481756e+00 2.872083324710715e+00 7.71041e-10 5.97504e-10 2 -5.693158877386043e+00 -5.693158876502197e+00 8.83847e-10 7.26329e-09 3 -6.227837000794323e+00 -6.227836998332930e+00 2.46139e-09 1.37737e-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 dicontinuities. Maximum error obtained for particle = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 5.68102e-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 = Pd | a0 = 3.92114124298 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 9.015359729895640e-01 9.015359728591441e-01 1.30420e-10 3.00813e-09 2 -2.647062486229517e+00 -2.647062486133164e+00 9.63536e-11 7.66888e-08 * 3 -2.435130441155535e+00 -2.435130441125056e+00 3.04796e-11 2.55882e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -1.125675658380263e+00 -1.125675658492189e+00 1.11925e-10 3.40792e-09 2 3.400834057979801e-01 3.400834053850786e-01 4.12901e-10 1.38121e-09 3 2.121294250520094e+00 2.121294251255289e+00 7.35195e-10 7.81621e-09 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -2.594644754647350e+00 -2.594644754173260e+00 4.74090e-10 8.28066e-09 2 9.787063257318451e-01 9.787063251849824e-01 5.46863e-10 1.41520e-09 3 -4.596442874741189e+00 -4.596442875544818e+00 8.03628e-10 9.77431e-09 ----------------------------------------------------------------------------------------------------- 4 Pd 1 1.636399853765470e+00 1.636399852735776e+00 1.02969e-09 5.52324e-10 2 2.548842138307664e+00 2.548842138333111e+00 2.54468e-11 9.76699e-10 3 3.151040935975700e+00 3.151040936243607e+00 2.67907e-10 4.10249e-09 ----------------------------------------------------------------------------------------------------- 5 Pd 1 1.403742569203860e+00 1.403742569466649e+00 2.62790e-10 2.68118e-10 2 8.187833689312769e-01 8.187833689152613e-01 1.60156e-11 6.47942e-09 3 2.177799484554378e+00 2.177799484810880e+00 2.56502e-10 4.75650e-09 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -2.401044626576335e+00 -2.401044626459056e+00 1.17280e-10 7.67320e-10 2 -4.965999360593918e-01 -4.965999360231069e-01 3.62849e-11 1.29047e-08 3 1.958442735994837e+00 1.958442735841530e+00 1.53307e-10 1.71511e-08 * ----------------------------------------------------------------------------------------------------- 7 Pd 1 -5.838368415251167e-01 -5.838368423328917e-01 8.07775e-10 1.61545e-09 2 1.252621707523891e+00 1.252621707206544e+00 3.17346e-10 2.11149e-09 3 -1.531693484573332e+00 -1.531693484691595e+00 1.18263e-10 1.14697e-09 ----------------------------------------------------------------------------------------------------- 8 Pd 1 2.034838561793708e+00 2.034838561843797e+00 5.00888e-11 2.02663e-09 2 -3.198008493462666e+00 -3.198008493604096e+00 1.41430e-10 1.59496e-09 3 -2.263601914883128e+00 -2.263601914680818e+00 2.02310e-10 1.46943e-08 ----------------------------------------------------------------------------------------------------- 9 Pd 1 2.157863225696174e+00 2.157863225616384e+00 7.97904e-11 1.54041e-09 2 -5.783754406240990e+00 -5.783754406877698e+00 6.36708e-10 1.27623e-08 3 -6.637738296386865e+00 -6.637738296401411e+00 1.45457e-11 6.88479e-09 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -8.774881005942341e-01 -8.774881006512173e-01 5.69832e-11 2.93898e-09 2 -1.718568508810492e+00 -1.718568508851098e+00 4.06060e-11 1.49377e-09 3 1.390388530951157e+00 1.390388532244760e+00 1.29360e-09 3.52692e-09 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -4.798415931847987e+00 -4.798415931397243e+00 4.50743e-10 4.36023e-09 2 2.999932166562778e+00 2.999932164792045e+00 1.77073e-09 2.40400e-09 3 -3.792444203092743e+00 -3.792444203139457e+00 4.67142e-11 5.53207e-09 ----------------------------------------------------------------------------------------------------- 12 Pd 1 1.674209437859202e+00 1.674209438259667e+00 4.00465e-10 4.89124e-09 2 5.787268961685174e+00 5.787268962796444e+00 1.11127e-09 1.88253e-09 3 6.654644090763395e+00 6.654644090658498e+00 1.04897e-10 2.54499e-09 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -3.956436965639952e-01 -3.956436966299222e-01 6.59270e-11 1.21377e-09 2 -8.145249627440466e-01 -8.145249627014510e-01 4.25956e-11 7.74015e-10 3 1.264206727437738e+00 1.264206727528726e+00 9.09879e-11 1.04612e-09 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -1.422196469158227e-01 -1.422196468261487e-01 8.96740e-11 1.43966e-09 2 -6.647247659648886e-01 -6.647247660313157e-01 6.64271e-11 8.92997e-10 3 4.094505404474277e-01 4.094505404497224e-01 2.29466e-12 8.29213e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 6.218759284617269e-01 6.218759286126240e-01 1.50897e-10 5.80987e-10 2 1.701709751240812e+00 1.701709751289732e+00 4.89193e-11 6.60247e-10 3 -1.820623585591094e+00 -1.820623585762825e+00 1.71731e-10 4.62959e-08 * ----------------------------------------------------------------------------------------------------- 16 Pd 1 -1.015658897817440e+00 -1.015658898036073e+00 2.18633e-10 2.84253e-10 2 -1.183887988660919e-01 -1.183887987808881e-01 8.52038e-11 2.38331e-09 3 1.330188644965205e+00 1.330188644951717e+00 1.34874e-11 5.33694e-09 ----------------------------------------------------------------------------------------------------- 17 Pd 1 4.479677466940599e-01 4.479677469935476e-01 2.99488e-10 5.51361e-09 2 1.145979601885289e+00 1.145979601725200e+00 1.60090e-10 5.05934e-10 3 8.308883330606621e-01 8.308883331172524e-01 5.65903e-11 1.15251e-09 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.566424425002397e+00 -1.566424425048000e+00 4.56035e-11 3.53768e-09 2 1.796689174938840e+00 1.796689174042101e+00 8.96739e-10 4.16551e-09 3 5.185789688874345e-01 5.185789690140156e-01 1.26581e-10 5.63343e-09 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -1.718748633336177e-01 -1.718748631634708e-01 1.70147e-10 5.21676e-09 2 1.168922628330325e+00 1.168922626599219e+00 1.73111e-09 1.45478e-08 3 -1.419449030251357e+00 -1.419449030046011e+00 2.05347e-10 4.17922e-10 ----------------------------------------------------------------------------------------------------- 20 Pd 1 9.464083403503065e-01 9.464083393868141e-01 9.63492e-10 1.00593e-08 2 -8.050724627716345e-01 -8.050724607021740e-01 2.06946e-09 8.77833e-09 3 -9.227016616508442e-01 -9.227016610901110e-01 5.60733e-10 1.70947e-09 ----------------------------------------------------------------------------------------------------- 21 Pd 1 3.713471155358274e+00 3.713471155601226e+00 2.42952e-10 1.20325e-09 2 -2.404271797461249e-01 -2.404271797745015e-01 2.83765e-11 1.92921e-09 3 3.868647728712715e+00 3.868647728255080e+00 4.57635e-10 2.34173e-09 ----------------------------------------------------------------------------------------------------- 22 Pd 1 -7.247074319206970e-01 -7.247074316569222e-01 2.63775e-10 5.53748e-10 2 -1.227903949011101e+00 -1.227903949281782e+00 2.70681e-10 6.13083e-10 3 2.734133541858589e+00 2.734133541776625e+00 8.19642e-11 4.57959e-09 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -1.121361068383213e+00 -1.121361067915938e+00 4.67275e-10 1.77189e-09 2 1.286013743811108e+00 1.286013743844830e+00 3.37215e-11 1.44151e-10 3 -1.474481158633995e+00 -1.474481158722097e+00 8.81020e-11 2.95063e-09 ----------------------------------------------------------------------------------------------------- 24 Pd 1 4.031497141209058e-01 4.031497138796827e-01 2.41223e-10 2.13184e-09 2 -2.973314091341006e+00 -2.973314091516321e+00 1.75315e-10 8.11555e-10 3 -1.006661191304068e+00 -1.006661191432255e+00 1.28187e-10 2.15468e-09 ----------------------------------------------------------------------------------------------------- 25 Pd 1 8.406698837026494e-01 8.406698836766516e-01 2.59978e-11 3.34877e-10 2 5.955974186215039e-01 5.955974187168586e-01 9.53546e-11 2.06962e-10 3 1.147266783740067e+00 1.147266783688753e+00 5.13136e-11 8.72038e-09 ----------------------------------------------------------------------------------------------------- 26 Pd 1 4.181754197105452e-01 4.181754197608569e-01 5.03117e-11 5.56048e-09 2 -2.799985147388569e+00 -2.799985147559433e+00 1.70864e-10 3.81711e-09 3 -7.039278925386250e-01 -7.039278919470566e-01 5.91568e-10 4.93561e-09 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -2.285774817286141e+00 -2.285774817002930e+00 2.83210e-10 1.34226e-09 2 9.719695402970766e-01 9.719695401687264e-01 1.28350e-10 3.03557e-09 3 -1.064617826181188e+00 -1.064617826273275e+00 9.20870e-11 3.48999e-09 ----------------------------------------------------------------------------------------------------- 28 Pd 1 1.391490783431166e-01 1.391490783570248e-01 1.39082e-11 2.13157e-09 2 -9.521633088889987e-01 -9.521633089185906e-01 2.95919e-11 4.20920e-10 3 -6.906062624486214e-03 -6.906062730211384e-03 1.05725e-10 9.90370e-09 ----------------------------------------------------------------------------------------------------- 29 Pd 1 2.979295413750635e+00 2.979295414208888e+00 4.58253e-10 1.21780e-09 2 1.069144782476682e+00 1.069144782235417e+00 2.41265e-10 9.52469e-10 3 1.737927631972044e+00 1.737927631932862e+00 3.91822e-11 1.66786e-09 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -5.559491350922992e-01 -5.559491347626185e-01 3.29681e-10 2.40475e-09 2 -1.736451220226649e+00 -1.736451219693834e+00 5.32815e-10 1.84579e-09 3 -1.995224326958742e-01 -1.995224327542074e-01 5.83332e-11 6.34956e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 8.870623615177244e-01 8.870623619163359e-01 3.98611e-10 8.40256e-09 2 6.785041357970478e-01 6.785041349208891e-01 8.76159e-10 1.03065e-09 3 -1.673284882507663e+00 -1.673284882244017e+00 2.63647e-10 9.44700e-11 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -8.450947674310162e-01 -8.450947671947420e-01 2.36274e-10 6.30880e-09 2 1.036180865812877e+00 1.036180865290872e+00 5.22005e-10 2.35128e-09 3 2.543280089705460e-01 2.543280090061200e-01 3.55739e-11 6.94193e-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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 1.53090e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al Mn Pd | a0 = 3.61350030426 | (Configuration in file "config-AlMnPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 2.919266347045431e-01 2.919266345730269e-01 1.31516e-10 5.07976e-08 * 2 -1.919147265249255e+00 -1.919147265674415e+00 4.25160e-10 5.72321e-09 3 -1.305366102313866e+00 -1.305366101654725e+00 6.59141e-10 2.63764e-09 ----------------------------------------------------------------------------------------------------- 2 Pd 1 1.789898157016647e+00 1.789898156227006e+00 7.89641e-10 6.94438e-09 2 1.367572795520326e+00 1.367572795226675e+00 2.93652e-10 2.87880e-09 3 -3.878157893235044e+00 -3.878157893396056e+00 1.61012e-10 2.04828e-08 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.083414460809059e+00 1.083414460785298e+00 2.37603e-11 3.37056e-08 * 2 -2.773776489522655e-01 -2.773776489399073e-01 1.23582e-11 7.33308e-08 * 3 -6.870684500256019e-01 -6.870684502571280e-01 2.31526e-10 1.73034e-09 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -4.156056552244241e+00 -4.156056552120877e+00 1.23364e-10 2.34209e-09 2 4.222685412194596e+00 4.222685412595325e+00 4.00729e-10 3.87088e-09 3 4.157266675287675e+00 4.157266674764954e+00 5.22721e-10 5.92120e-09 ----------------------------------------------------------------------------------------------------- 5 Mn 1 6.609512765879455e+00 6.609512765447703e+00 4.31752e-10 5.01329e-09 2 -3.550374040039514e-01 -3.550374042391927e-01 2.35241e-10 1.51620e-08 3 -2.615131882924416e-01 -2.615131882199871e-01 7.24545e-11 4.48340e-09 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -4.845824198762727e+00 -4.845824198391732e+00 3.70995e-10 2.48565e-09 2 -1.480444317485177e+00 -1.480444317086410e+00 3.98767e-10 6.65892e-09 3 3.440587934508793e+00 3.440587935174884e+00 6.66091e-10 1.56073e-09 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -1.752105290028761e+00 -1.752105289998359e+00 3.04012e-11 2.47153e-09 2 1.518683708596234e+00 1.518683707565760e+00 1.03047e-09 3.30185e-09 3 -3.433982241959285e+00 -3.433982241291746e+00 6.67539e-10 8.25694e-10 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -3.645215620125520e+00 -3.645215619638155e+00 4.87365e-10 8.00323e-09 2 2.679826295807348e+00 2.679826296266442e+00 4.59094e-10 5.02611e-08 * 3 7.229755796016232e-01 7.229755788898172e-01 7.11806e-10 7.21155e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 9.624229745029592e-01 9.624229742304989e-01 2.72460e-10 1.15600e-08 2 -1.525151821531475e+00 -1.525151822557072e+00 1.02560e-09 1.70950e-08 3 2.115392562357769e-01 2.115392560270462e-01 2.08731e-10 1.94338e-09 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -1.681745098353249e+00 -1.681745098950418e+00 5.97169e-10 1.23529e-08 2 1.209672859543228e+00 1.209672858160816e+00 1.38241e-09 6.32935e-09 3 -4.249712751938369e+00 -4.249712752637088e+00 6.98719e-10 1.72902e-09 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -3.622295698194162e+00 -3.622295698900640e+00 7.06478e-10 3.77896e-08 * 2 -5.318525526263853e+00 -5.318525527472537e+00 1.20868e-09 1.96308e-09 3 -1.125358899153348e+00 -1.125358897910898e+00 1.24245e-09 8.89043e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 3.609753992961739e-01 3.609753994154238e-01 1.19250e-10 3.58507e-09 2 2.112880930860590e-01 2.112880935030666e-01 4.17008e-10 1.84833e-09 3 1.506932117941066e+00 1.506932118036691e+00 9.56253e-11 1.33743e-10 ----------------------------------------------------------------------------------------------------- 13 Mn 1 4.233646569636235e+00 4.233646571990029e+00 2.35379e-09 1.49311e-08 2 -1.952672217231141e+00 -1.952672218055381e+00 8.24240e-10 1.88791e-09 3 1.585096640998577e+00 1.585096640176741e+00 8.21836e-10 9.16883e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -8.480255558938654e-01 -8.480255557689590e-01 1.24906e-10 1.17886e-09 2 -1.621164778723873e+00 -1.621164778894800e+00 1.70928e-10 4.01278e-09 3 1.099966578912376e+00 1.099966579083787e+00 1.71411e-10 1.68464e-08 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -1.050216183525158e+00 -1.050216183338113e+00 1.87045e-10 6.92566e-10 2 7.488814877354458e-01 7.488814869995193e-01 7.35927e-10 9.71328e-10 3 -2.152031379807863e+00 -2.152031379943126e+00 1.35263e-10 3.25841e-09 ----------------------------------------------------------------------------------------------------- 16 Pd 1 5.627913105311619e+00 5.627913106400118e+00 1.08850e-09 4.50536e-09 2 3.103528324268076e+00 3.103528324858406e+00 5.90330e-10 4.26905e-09 3 -2.370325541515267e+00 -2.370325541349219e+00 1.66049e-10 4.33252e-09 ----------------------------------------------------------------------------------------------------- 17 Mn 1 7.402805965958036e-02 7.402805930225312e-02 3.57327e-10 3.80855e-09 2 1.245707014156539e+00 1.245707014412147e+00 2.55608e-10 2.20673e-09 3 4.569921106256586e+00 4.569921106273764e+00 1.71783e-11 4.60313e-09 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.075857881101185e+00 -1.075857881029071e+00 7.21143e-11 2.87845e-09 2 -7.440394885655648e-02 -7.440394668365824e-02 2.17290e-09 2.78239e-08 * 3 -1.249579091142107e+00 -1.249579090696628e+00 4.45479e-10 3.01910e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 -1.793596688473139e+00 -1.793596689148869e+00 6.75730e-10 1.84072e-07 * 2 1.362864880029985e+00 1.362864880365582e+00 3.35598e-10 5.55843e-09 3 2.628474656563185e-01 2.628474651039292e-01 5.52389e-10 7.42308e-09 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -4.411657549112419e-01 -4.411657547660949e-01 1.45147e-10 2.07421e-09 2 -3.179097956782408e+00 -3.179097956823347e+00 4.09384e-11 1.63352e-07 * 3 -2.843644911427958e+00 -2.843644911305604e+00 1.22355e-10 3.05673e-09 ----------------------------------------------------------------------------------------------------- 21 Pd 1 1.152563154653280e+00 1.152563156997423e+00 2.34414e-09 3.37626e-09 2 -4.474485004032301e+00 -4.474485003764742e+00 2.67559e-10 1.73887e-09 3 -1.435885497764589e+00 -1.435885497783520e+00 1.89309e-11 2.74608e-09 ----------------------------------------------------------------------------------------------------- 22 Mn 1 1.473296401217796e+00 1.473296401357070e+00 1.39274e-10 7.11018e-09 2 1.445108922827677e+00 1.445108923648452e+00 8.20775e-10 6.43313e-09 3 1.467976420404553e+00 1.467976420414695e+00 1.01421e-11 3.02295e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 5.009783972123332e-01 5.009783978970140e-01 6.84681e-10 3.49497e-09 2 -6.623223657259898e-01 -6.623223654753572e-01 2.50633e-10 5.00532e-09 3 1.063897592770386e+00 1.063897593239617e+00 4.69230e-10 5.12401e-09 ----------------------------------------------------------------------------------------------------- 24 Mn 1 2.945981586199839e+00 2.945981586352547e+00 1.52708e-10 9.37292e-10 2 9.113298188845971e-01 9.113298186490256e-01 2.35571e-10 8.47423e-09 3 -6.862613138655279e-01 -6.862613135970695e-01 2.68458e-10 1.77683e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -7.111549508071469e-01 -7.111549503660255e-01 4.41121e-10 7.63542e-10 2 -1.526864999585952e+00 -1.526864999411915e+00 1.74038e-10 1.37544e-09 3 -2.352191566051061e+00 -2.352191566546073e+00 4.95012e-10 1.94270e-08 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -3.178932797565238e+00 -3.178932797493057e+00 7.21809e-11 1.20134e-09 2 3.659666837235945e+00 3.659666837384704e+00 1.48759e-10 7.01298e-10 3 3.171084273299370e+00 3.171084273839005e+00 5.39635e-10 6.75960e-09 ----------------------------------------------------------------------------------------------------- 27 Pd 1 2.165478391704819e+00 2.165478391797999e+00 9.31797e-11 1.79501e-09 2 -1.658676396096683e+00 -1.658676396075136e+00 2.15470e-11 1.66375e-09 3 4.269684062958690e+00 4.269684062985076e+00 2.63860e-11 2.30830e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.629769113269111e-01 -9.629769114895559e-01 1.62645e-10 4.79253e-10 2 2.039066837236690e+00 2.039066837245052e+00 8.36220e-12 1.46176e-09 3 1.436297266073270e-01 1.436297263477717e-01 2.59555e-10 2.04707e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.997970883014633e+00 -2.997970881900284e+00 1.11435e-09 7.77582e-09 2 3.706718025882618e-01 3.706718022342442e-01 3.54018e-10 4.32981e-09 3 -3.265267385064231e+00 -3.265267384610954e+00 4.53277e-10 6.67134e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 1.492953355119574e+00 1.492953354719889e+00 3.99685e-10 5.31577e-10 2 8.674333109537663e-02 8.674333102101422e-02 7.43624e-11 6.05848e-10 3 1.012578068871468e+00 1.012578068873181e+00 1.71285e-12 7.64703e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 2.558054546068400e+00 2.558054546901403e+00 8.33003e-10 1.80348e-08 2 -2.001200423932645e+00 -2.001200425056165e+00 1.12352e-09 1.24802e-09 3 1.697661670435572e+00 1.697661670460995e+00 2.54234e-11 7.35497e-09 ----------------------------------------------------------------------------------------------------- 32 Mn 1 -5.599038946651324e-01 -5.599038938174663e-01 8.47666e-10 2.66989e-09 2 1.843273653647144e+00 1.843273653716848e+00 6.97036e-11 1.03517e-09 3 9.127010428104011e-01 9.127010422885432e-01 5.21858e-10 3.25760e-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 = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 4.82692e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.15506e-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 2.15506e-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.