!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_002 Supported species : Al Co 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 = Al | a0 = 4.07371807098 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -1.057643730603855e-01 -1.057643837772941e-01 1.07169e-08 2.69777e-09 2 -2.750060606058393e-01 -2.750060592743886e-01 1.33145e-09 1.01509e-08 3 -2.640619453297776e-01 -2.640619453659161e-01 3.61385e-11 1.51331e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 7.787066306770876e-02 7.787066275639797e-02 3.11311e-10 5.60056e-09 2 7.938874808122975e-01 7.938874789206177e-01 1.89168e-09 5.60338e-09 3 -2.435276443821793e-01 -2.435276449021546e-01 5.19975e-10 4.50818e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.040409762258300e-01 2.040409775743240e-01 1.34849e-09 9.90985e-09 2 -8.602001626097009e-01 -8.602001772214650e-01 1.46118e-08 1.42009e-08 3 2.318557322947461e-01 2.318557331144012e-01 8.19655e-10 1.57091e-07 * ----------------------------------------------------------------------------------------------------- 4 Al 1 -3.330983193702638e-01 -3.330983209077192e-01 1.53746e-09 6.05455e-09 2 2.191338663218376e-01 2.191338661733657e-01 1.48472e-10 1.90379e-09 3 7.216572757802756e-02 7.216572651125185e-02 1.06678e-09 4.82015e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 1.390582710560277e-01 1.390582710017444e-01 5.42834e-11 1.14605e-08 2 -3.355142089382900e-01 -3.355142090953880e-01 1.57098e-10 1.75499e-08 3 -1.658697165637983e-01 -1.658697172367052e-01 6.72907e-10 2.74695e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 5.213342888551012e-02 5.213342849039772e-02 3.95112e-10 2.04647e-09 2 4.885749928997726e-01 4.885749925670333e-01 3.32739e-10 1.66272e-09 3 -1.950856302812541e-01 -1.950856298238677e-01 4.57386e-10 3.76364e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.357620009684355e+00 1.357620014362498e+00 4.67814e-09 1.31241e-08 2 -2.447148885519839e+00 -2.447148886063368e+00 5.43529e-10 4.78307e-08 * 3 -1.106446721346634e+00 -1.106446721515868e+00 1.69235e-10 2.30319e-08 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.545164731966524e+00 -2.545164749926716e+00 1.79602e-08 1.87094e-08 2 1.081211184584152e+00 1.081211178399099e+00 6.18505e-09 1.08177e-07 * 3 -2.686103990580075e-02 -2.686104014065115e-02 2.34850e-10 7.58224e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -3.097718948964172e-01 -3.097718949160950e-01 1.96778e-11 1.87753e-09 2 -1.059987429466463e+00 -1.059987429208576e+00 2.57886e-10 1.92430e-09 3 -3.832376520314861e-01 -3.832376521088683e-01 7.73822e-11 7.78697e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -6.916009649360833e-02 -6.916009641883154e-02 7.47768e-11 7.17752e-10 2 6.757263338145592e-01 6.757263342106110e-01 3.96052e-10 7.46870e-10 3 -9.484637616233067e-01 -9.484637618766109e-01 2.53304e-10 1.07528e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 6.059874163694894e-01 6.059874161945124e-01 1.74977e-10 4.28187e-09 2 6.670341433221123e-02 6.670341355078865e-02 7.81423e-10 3.35068e-09 3 -2.259000769280832e-01 -2.259000782777471e-01 1.34966e-09 4.28303e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -2.013678623046020e-01 -2.013678619569143e-01 3.47688e-10 1.55440e-08 2 2.710544372946982e-01 2.710544371531030e-01 1.41595e-10 7.16056e-09 3 9.792011486627910e-01 9.792011490715798e-01 4.08789e-10 2.08593e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -6.579183885127158e-01 -6.579183882209527e-01 2.91763e-10 4.24782e-09 2 -2.287582048723089e+00 -2.287582045103390e+00 3.61970e-09 2.51595e-08 3 -2.956413449308181e+00 -2.956413449227605e+00 8.05760e-11 1.09578e-08 ----------------------------------------------------------------------------------------------------- 14 Al 1 -4.009553962507868e-02 -4.009554022174383e-02 5.96665e-10 4.49320e-09 2 6.079590531391254e-02 6.079590718673934e-02 1.87283e-09 1.33272e-09 3 2.055463217149495e-01 2.055463197147465e-01 2.00020e-09 2.63482e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.134651285456292e+00 2.134651284851106e+00 6.05186e-10 5.01690e-10 2 4.733825012260732e-02 4.733824984849914e-02 2.74108e-10 9.46171e-10 3 7.920145483328249e-01 7.920145484725677e-01 1.39743e-10 4.91528e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.069227105632167e-01 5.069227107538273e-01 1.90611e-10 4.49936e-09 2 2.073819943587778e+00 2.073819941853774e+00 1.73400e-09 5.01863e-08 * 3 2.208417288431351e+00 2.208417289107074e+00 6.75723e-10 4.08530e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 -2.380885332004150e-01 -2.380885313217620e-01 1.87865e-09 6.85856e-09 2 -1.204734015012017e-01 -1.204734003683085e-01 1.13289e-09 3.08479e-09 3 -7.843185750976245e-01 -7.843185676623038e-01 7.43532e-09 4.08489e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 5.703401968752730e-01 5.703401983571813e-01 1.48191e-09 8.93793e-09 2 7.162658644635082e-01 7.162657714673427e-01 9.29962e-08 1.83029e-07 * 3 8.769029622954494e-01 8.769029226147718e-01 3.96807e-08 2.19132e-07 * ----------------------------------------------------------------------------------------------------- 19 Al 1 6.190592850719497e-01 6.190592853498333e-01 2.77884e-10 2.49566e-08 2 -1.801691294220623e-01 -1.801691307634353e-01 1.34137e-09 3.11589e-09 3 2.257034123901234e-01 2.257034121618845e-01 2.28239e-10 7.64427e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 2.572307068633695e-01 2.572307064984212e-01 3.64948e-10 3.90657e-09 2 8.044498028309858e-01 8.044498011086803e-01 1.72231e-09 6.50938e-09 3 -6.341225954275254e-02 -6.341226141596126e-02 1.87321e-09 1.73155e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.375277204536635e+00 -1.375277205518625e+00 9.81989e-10 6.90547e-09 2 -4.075189032326373e-01 -4.075189044468848e-01 1.21425e-09 1.69072e-08 3 -3.949984625023182e-01 -3.949984631990490e-01 6.96731e-10 4.51395e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 6.902815846178217e-01 6.902815844745877e-01 1.43234e-10 2.57340e-09 2 1.549564205965523e+00 1.549564207316389e+00 1.35087e-09 4.62868e-09 3 1.107859981298583e+00 1.107859976416768e+00 4.88182e-09 1.12532e-08 ----------------------------------------------------------------------------------------------------- 23 Al 1 7.068380279554480e-01 7.068380288437831e-01 8.88335e-10 5.31881e-09 2 -1.962192500168791e-01 -1.962192525551743e-01 2.53830e-09 1.22491e-09 3 6.579092953959169e-01 6.579092945858549e-01 8.10062e-10 3.67879e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 -5.155270317414776e-01 -5.155270328225192e-01 1.08104e-09 2.27641e-09 2 7.804779663206429e-01 7.804779668376393e-01 5.16996e-10 5.53935e-10 3 -1.517810722907510e-01 -1.517810718589579e-01 4.31793e-10 3.26041e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -6.523982823203683e-01 -6.523982826106496e-01 2.90281e-10 2.33432e-09 2 1.629508156949288e-01 1.629508158865654e-01 1.91637e-10 1.24755e-08 3 9.559394187568191e-01 9.559394203418409e-01 1.58502e-09 8.15688e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.441203673753784e-02 -6.441203662263857e-02 1.14899e-10 5.86595e-09 2 6.924984243236576e-01 6.924984237971124e-01 5.26545e-10 1.97085e-09 3 -1.980517501366282e+00 -1.980517501620465e+00 2.54183e-10 5.09127e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 2.895837908656787e+00 2.895837906986779e+00 1.67001e-09 6.79759e-09 2 -5.189970862665697e+00 -5.189970863377898e+00 7.12201e-10 4.80114e-07 * 3 1.134013281149768e+00 1.134013279944825e+00 1.20494e-09 3.40800e-08 ----------------------------------------------------------------------------------------------------- 28 Al 1 -4.103022044856543e+00 -4.103022039463171e+00 5.39337e-09 1.21258e-09 2 3.335224417677894e+00 3.335224418362800e+00 6.84906e-10 3.31667e-09 3 -1.861744916593064e-01 -1.861744953747946e-01 3.71549e-09 1.38275e-08 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.170864171560531e+00 -1.170864152132148e+00 1.94284e-08 2.50625e-08 2 -6.038297056659399e-01 -6.038297100130942e-01 4.34715e-09 1.73559e-08 3 -1.917717049140452e-01 -1.917717054501039e-01 5.36059e-10 5.20804e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -4.022196500663210e-02 -4.022196715078760e-02 2.14416e-09 1.05871e-08 2 9.537799071433782e-01 9.537799063860899e-01 7.57288e-10 1.74037e-08 3 -1.204247876817542e+00 -1.204247877789367e+00 9.71825e-10 7.60823e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 7.152096554400836e-01 7.152096554059835e-01 3.41002e-11 6.11233e-09 2 -1.604638355521247e+00 -1.604638357027169e+00 1.50592e-09 3.54779e-08 3 1.350811590129130e+00 1.350811603357390e+00 1.32283e-08 3.01240e-08 ----------------------------------------------------------------------------------------------------- 32 Al 1 8.890703494005655e-01 8.890703492643266e-01 1.36239e-10 1.35376e-09 2 7.948011903845390e-01 7.948011888492480e-01 1.53529e-09 9.22066e-09 3 6.747488734606405e-01 6.747488723713269e-01 1.08931e-09 1.05863e-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 = 1: |F_model - F_numer| error = --------------------------------- = 1.01328e-07 max{(|F_model|+|F_numer|)/2, 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 = Co | a0 = 3.96618366241 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -7.589963769204046e-01 -6.591652833109531e-01 9.98311e-02 2.84937e-08 2 3.381799499267589e-01 -5.321415981493464e-01 8.70322e-01 2.09563e-07 3 3.849713080967191e-01 3.250167631566856e-02 3.52470e-01 1.13135e-08 ----------------------------------------------------------------------------------------------------- 2 Co 1 3.282291243186959e-01 2.669403305084416e-01 6.12888e-02 3.07911e-09 2 1.556192527568727e+00 1.314972034368750e+00 2.41220e-01 1.51182e-07 3 7.293691705498268e-01 7.803178046665040e-01 5.09486e-02 4.13370e-07 ----------------------------------------------------------------------------------------------------- 3 Co 1 -4.269083324339545e-01 -1.287465394175509e-01 2.98162e-01 2.64356e-09 2 -6.178554864410616e-01 -5.108009452408048e-01 1.07055e-01 2.87884e-08 3 4.955534742693695e-01 3.313605215129944e-01 1.64193e-01 9.63491e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 -7.490141116338321e-01 -6.941078253651491e-01 5.49063e-02 1.05824e-08 2 -1.128801999784773e+00 -7.862122590734386e-01 3.42590e-01 3.50927e-09 3 -5.179099506273501e-01 -6.826173020815530e-01 1.64707e-01 1.07146e-07 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.905438559516403e-01 -4.249257875109315e-01 2.34382e-01 2.72502e-07 2 -6.776018873646085e-01 -6.761260091975451e-01 1.47588e-03 3.15914e-07 3 -1.940735616701400e+00 -1.959049026498132e+00 1.83134e-02 7.37726e-07 ----------------------------------------------------------------------------------------------------- 6 Co 1 3.483132343435934e+00 3.478847990690956e+00 4.28435e-03 2.51498e-08 2 8.094547488750111e-01 9.783897138903155e-01 1.68935e-01 9.84544e-08 3 -2.250091615803915e+00 -2.250317462968124e+00 2.25847e-04 3.85386e-07 ----------------------------------------------------------------------------------------------------- 7 Co 1 -2.409382837885315e-01 -2.335904903931465e-01 7.34779e-03 3.49135e-08 2 -2.064986750221787e+00 -2.056642868559458e+00 8.34388e-03 1.02920e-07 3 1.332241354148783e+00 1.117151843786581e+00 2.15090e-01 1.01592e-07 ----------------------------------------------------------------------------------------------------- 8 Co 1 -3.301224602966768e+00 -3.275167371086592e+00 2.60572e-02 3.68499e-08 2 -1.190617693102763e+00 -7.825513470734657e-01 4.08066e-01 2.49237e-07 3 3.282971682545626e+00 3.439519121574000e+00 1.56547e-01 4.71638e-08 ----------------------------------------------------------------------------------------------------- 9 Co 1 -2.192022910761578e+00 -1.379318740360414e+00 8.12704e-01 5.94531e-07 2 -3.249924904995021e+00 -1.364855836072904e+00 1.88507e+00 4.76488e-07 3 -6.609906016066424e-01 -7.171018835560611e-01 5.61113e-02 8.20872e-09 ----------------------------------------------------------------------------------------------------- 10 Co 1 3.143492298455854e+00 1.799236444923516e+00 1.34426e+00 7.11041e-09 2 3.260025300739420e+00 1.957073275824707e+00 1.30295e+00 2.78687e-07 3 -2.338206593100893e+00 -1.399130712270760e+00 9.39076e-01 3.58502e-08 ----------------------------------------------------------------------------------------------------- 11 Co 1 1.290958595507661e+00 1.012128690879241e+00 2.78830e-01 6.76971e-07 2 -1.383853350794685e+00 -1.164454637961823e+00 2.19399e-01 4.12165e-07 3 -1.440651913017205e+00 -1.334760252462258e+00 1.05892e-01 2.46100e-08 ----------------------------------------------------------------------------------------------------- 12 Co 1 -1.880914498907451e+00 -1.259346539482371e+00 6.21568e-01 7.81774e-09 2 1.887644583699876e+00 1.451536563527972e+00 4.36108e-01 1.27167e-07 3 1.165229951425205e+00 6.646486734156105e-01 5.00581e-01 2.22833e-09 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.355845704630150e+00 -8.280996002695009e-01 5.27746e-01 2.35087e-07 2 4.390229865166198e-01 3.864354678943469e-01 5.25875e-02 3.58075e-07 3 -1.817774936342335e+00 -1.403825168821971e+00 4.13950e-01 5.12918e-07 ----------------------------------------------------------------------------------------------------- 14 Co 1 -4.925957369457656e-02 -6.179173284355975e-02 1.25322e-02 8.79586e-10 2 1.583910472423505e-01 1.785972375359731e-01 2.02062e-02 1.06597e-08 3 7.737616472501305e-01 2.994743221394610e-02 7.43814e-01 9.16483e-09 ----------------------------------------------------------------------------------------------------- 15 Co 1 1.212404225646686e+00 1.179482321181350e+00 3.29219e-02 1.33016e-07 2 -3.338116217097181e+00 -2.796880515402736e+00 5.41236e-01 3.65442e-09 3 -4.282067544077112e+00 -3.753307030375971e+00 5.28761e-01 2.68118e-08 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.521799338398506e+00 1.687683507399841e+00 1.65884e-01 1.10197e-06 2 6.026919085841909e-01 5.204415364025095e-01 8.22504e-02 1.87469e-08 3 -2.767709577905838e+00 -2.471204395003771e+00 2.96505e-01 1.13235e-08 ----------------------------------------------------------------------------------------------------- 17 Co 1 8.482089844096832e-01 -8.926776384198057e-02 9.37477e-01 2.06566e-08 2 4.212549629883847e-01 -1.741218420530326e-01 5.95377e-01 4.81428e-09 3 3.011434570995976e-01 -2.057655024917908e-01 5.06909e-01 6.90714e-08 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.883834949762994e-01 -4.119493114348836e-01 2.35658e-02 8.52507e-08 2 -2.197489708642356e+00 -1.494804546251461e+00 7.02685e-01 1.03075e-08 3 2.147235195628333e-01 -4.534826596149010e-02 2.60072e-01 3.58839e-07 ----------------------------------------------------------------------------------------------------- 19 Co 1 -4.285096548590664e+00 -3.247676387658820e+00 1.03742e+00 1.02901e-08 2 -4.822618820168463e-01 -4.969891678419993e-01 1.47273e-02 5.66502e-07 3 3.251976193935962e+00 3.056545795473229e+00 1.95430e-01 6.28451e-07 ----------------------------------------------------------------------------------------------------- 20 Co 1 -2.472995558762550e+00 -1.709287304807262e+00 7.63708e-01 3.58791e-07 2 -1.462005468846436e+00 -8.462180816534720e-01 6.15787e-01 1.63577e-07 3 4.697184422018679e-01 7.209182610172251e-01 2.51200e-01 4.15761e-08 ----------------------------------------------------------------------------------------------------- 21 Co 1 3.312359837630976e+00 2.706631622197215e+00 6.05728e-01 3.15801e-08 2 -4.425970345000992e-01 -2.788185635730456e-01 1.63778e-01 2.53608e-07 3 -5.661268393831844e+00 -4.671288155795005e+00 9.89980e-01 1.04503e-06 ----------------------------------------------------------------------------------------------------- 22 Co 1 5.717848211468922e-01 3.863276378958414e-01 1.85457e-01 2.87574e-08 2 1.569571755449672e+00 1.162650015016523e+00 4.06922e-01 3.68714e-07 3 1.240037222056534e+00 1.016935964424645e+00 2.23101e-01 7.10858e-08 ----------------------------------------------------------------------------------------------------- 23 Co 1 3.463321654647674e-01 9.079064769637312e-01 5.61574e-01 1.57164e-08 2 -4.709229059296563e-02 4.808180243675351e-02 9.51741e-02 9.06603e-08 3 5.025480870523574e-01 6.081706325756553e-01 1.05623e-01 6.27776e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 3.731332828141930e+00 3.759637939317833e+00 2.83051e-02 3.29819e-07 2 -2.365431476701034e+00 -2.140594883590634e+00 2.24837e-01 2.20944e-08 3 1.181495549117860e+00 1.019812126770778e+00 1.61683e-01 5.06506e-08 ----------------------------------------------------------------------------------------------------- 25 Co 1 1.747969385403350e-02 4.377374229249940e-02 2.62940e-02 7.56250e-07 2 8.631418129678564e-01 5.644754201351753e-01 2.98666e-01 1.09565e-07 3 1.126656216103075e+00 7.913638669654884e-01 3.35292e-01 4.90631e-07 ----------------------------------------------------------------------------------------------------- 26 Co 1 -6.955402405153369e+00 -6.856510587838764e+00 9.88918e-02 2.16894e-07 2 1.998717971968158e+00 1.787221228912831e+00 2.11497e-01 5.21031e-09 3 -1.921818854179206e-01 3.868224482252047e-02 2.30864e-01 1.44640e-06 * ----------------------------------------------------------------------------------------------------- 27 Co 1 -1.178462879487129e+00 -1.795401750841176e+00 6.16939e-01 2.39219e-07 2 3.724795710585229e+00 3.760134042311188e+00 3.53383e-02 3.18043e-07 3 2.087801935228960e-01 1.679755492279854e-01 4.08046e-02 5.78801e-09 ----------------------------------------------------------------------------------------------------- 28 Co 1 1.028145962746898e+00 3.491782886445616e-01 6.78968e-01 7.65069e-10 2 -3.154276639339508e-01 -5.998689452380288e-03 3.09429e-01 8.16660e-09 3 -2.696734198863897e-01 6.519658302205633e-03 2.76193e-01 7.19602e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 3.630775723122170e+00 2.554579767727140e+00 1.07620e+00 6.80972e-08 2 -1.103953838823704e+00 -1.272842145343714e+00 1.68888e-01 2.34887e-08 3 3.438478206034230e-01 1.086270312905009e-01 2.35221e-01 1.70406e-07 ----------------------------------------------------------------------------------------------------- 30 Co 1 4.942991712726841e-02 3.242830221074327e-01 2.74853e-01 5.68657e-07 2 3.895694115409636e+00 3.102479706003415e+00 7.93214e-01 3.23906e-08 3 4.375767481936458e+00 3.409584952393178e+00 9.66183e-01 6.33454e-09 ----------------------------------------------------------------------------------------------------- 31 Co 1 -4.554174914907695e-01 1.491531472352297e-03 4.56909e-01 3.66780e-08 2 1.544368902447318e-01 -2.683506792625658e-01 4.22788e-01 1.20013e-08 3 -7.948734206857154e-01 -5.049678911889776e-02 7.44377e-01 4.73087e-07 ----------------------------------------------------------------------------------------------------- 32 Co 1 2.365560770741721e+00 2.596222967715226e+00 2.30662e-01 9.73231e-08 2 3.888013810926479e-01 4.369132499312622e-01 4.81119e-02 5.72104e-08 3 3.553342697526031e+00 3.603627221262441e+00 5.02845e-02 6.82229e-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 = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, 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 = 6.4001083374 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.581454561476331e+00 -2.395015643454070e-01 1.34195e+00 1.61418e-09 2 -1.807111542305534e+00 -7.497403958974785e-02 1.73214e+00 1.67549e-09 3 -1.617385749145225e+00 -9.025256557692057e-02 1.52713e+00 6.13453e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.156729998694624e-01 3.240786650020575e-01 4.39752e-01 1.53876e-09 2 -2.200394683951334e-03 2.639003223705365e-01 2.66101e-01 1.29317e-09 3 -3.727552063745181e+00 -2.277496784009420e-01 3.49980e+00 2.53013e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 7.750159786716299e-02 2.523415062554633e-01 1.74840e-01 7.27896e-09 2 -4.101015753080572e+00 -1.150336091629155e-01 3.98598e+00 1.59186e-09 3 5.872393650908281e-01 3.925346164287867e-01 1.94705e-01 5.89073e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.956305142989549e+00 -3.303377247055165e-01 3.62597e+00 8.26854e-09 2 -5.431339374333291e-01 -1.512805860430601e-01 3.91853e-01 8.15223e-09 3 -7.061070774798073e-01 6.008122809601914e-02 7.66188e-01 2.54051e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 4.698785757000304e-01 4.834470400770922e-02 4.21534e-01 5.17014e-10 2 -2.735689832192725e+00 4.882623035433239e-02 2.78452e+00 5.24564e-10 3 -2.940704906758218e+00 5.783041144448042e-02 2.99854e+00 8.56634e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.252776969762230e+00 -1.487022384013184e-01 2.40148e+00 2.90956e-10 2 1.421639668005721e-01 -8.479662982468811e-02 2.26961e-01 5.23003e-09 3 -2.628064127603525e+00 -1.191341262340093e-02 2.61615e+00 6.49727e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 2.526530927314199e+00 -1.332171523596408e-01 2.65975e+00 1.29577e-09 2 -2.639888079646835e+00 9.268994767553777e-02 2.73258e+00 1.76903e-09 3 -3.938462936007647e-01 -3.408686828679911e-02 3.59759e-01 2.03053e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.089939017150737e+00 2.173101830425591e-01 8.72629e-01 1.20667e-08 2 -1.206942470374915e-01 -3.115856104341167e-02 8.95357e-02 7.02582e-09 3 -1.123347599169996e+00 -4.024736037909564e-01 7.20874e-01 2.10619e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -3.332865794508311e+00 -3.210020419450590e-02 3.30077e+00 2.54913e-09 2 4.426222911522268e-01 1.958862160796807e-02 4.23034e-01 1.65346e-09 3 -3.123709232907935e+00 3.066504055215695e-02 3.15437e+00 3.94854e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -2.697137177744133e-01 -1.960265124295408e-01 7.36872e-02 2.87803e-08 * 2 2.921762197449968e+00 4.908827004536593e-02 2.87267e+00 1.09196e-08 3 -2.920803444399281e+00 3.795428455663542e-02 2.95876e+00 1.16146e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.346020904963295e-01 1.054279327546470e-01 3.40030e-01 1.10386e-08 2 1.134008660176639e+00 2.810064399363215e-01 8.53002e-01 1.33157e-08 3 3.556457709875402e-01 -5.420890370200486e-02 4.09855e-01 6.01826e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -2.627060148070142e+00 -9.545456349605696e-03 2.61751e+00 1.23686e-09 2 2.905361132987785e+00 1.379760724312823e-02 2.89156e+00 3.45468e-09 3 9.001189590840042e-02 -3.739853896357859e-02 1.27410e-01 4.45992e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.140809281338715e+00 2.511065139308313e-01 8.89703e-01 2.39688e-09 2 -6.900235990643508e-01 -2.392124729088630e-01 4.50811e-01 5.19344e-09 3 -3.406388772474649e+00 5.739215987610117e-02 3.46378e+00 2.85906e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.094064885900158e+00 -1.189218081357877e-01 1.21299e+00 9.04901e-10 2 8.652700597656369e-01 -1.327147381697866e-01 9.97985e-01 1.80708e-09 3 -9.512113168094083e-01 1.252324567585767e-01 1.07644e+00 7.57338e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 2.982525044591209e+00 -2.030427131442830e-01 3.18557e+00 1.04938e-08 2 9.634427593220940e-01 1.745125292321442e-01 7.88930e-01 3.51931e-09 3 -7.564479928483241e-01 -1.515910411090007e-02 7.41289e-01 7.95371e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.259786584602593e+00 2.091126002510545e-01 1.05067e+00 8.04530e-09 2 3.720114919827164e+00 -2.139330083415225e-02 3.74151e+00 1.79198e-09 3 6.828943899331932e-01 1.978722270111153e-01 4.85022e-01 1.47447e-08 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.874326871895973e+00 -6.816435006184868e-02 2.80616e+00 9.75103e-09 2 -3.043495312699848e+00 -4.211918755462535e-03 3.03928e+00 2.87825e-09 3 -5.830151852334116e-01 -1.945106947130477e-01 3.88504e-01 8.42965e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -5.970758458430548e-01 7.645123813037143e-02 6.73527e-01 1.46825e-08 2 -6.438887050314571e-01 -3.437709269501839e-01 3.00118e-01 4.31072e-09 3 7.932922872823019e-01 2.766404313285175e-01 5.16652e-01 5.55089e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 9.194543147063169e-01 2.096799460714598e-01 7.09774e-01 5.70019e-09 2 -2.754668127228963e+00 5.443796275439269e-03 2.76011e+00 2.26402e-09 3 2.134183533871068e+00 -6.530643917536791e-02 2.19949e+00 8.36656e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -2.691474775923420e+00 3.094364216349711e-02 2.72242e+00 8.92164e-10 2 5.328355466321555e-01 1.255101475070990e-01 4.07325e-01 7.91740e-10 3 3.004059401999500e+00 -2.658396677452372e-02 3.03064e+00 9.24501e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -6.865755139956889e-02 -3.076868683229286e-01 2.39029e-01 2.94055e-09 2 -2.824386304226910e+00 -2.597475882888803e-01 2.56464e+00 1.85180e-08 3 7.430904247439418e-02 1.032691308866236e-01 2.89601e-02 1.38290e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.721991180700241e+00 1.705312425231389e-01 2.55146e+00 7.60884e-09 2 -7.632290871619085e-01 2.752936971285672e-01 1.03852e+00 3.97786e-09 3 5.007234874521480e-01 9.222914765577163e-02 4.08494e-01 2.29205e-08 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.901840729467340e+00 -3.694430641980705e-02 1.93879e+00 7.85840e-10 2 -1.970256251893641e+00 2.467082427142354e-02 1.99493e+00 1.27404e-08 3 2.285846943237152e+00 -2.215380677817524e-02 2.30800e+00 6.90592e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.922332929418791e-02 2.190781053300614e-01 1.99855e-01 5.41666e-09 2 5.829984092468942e-01 -1.185397898491315e-01 7.01538e-01 2.33179e-09 3 3.707418933141780e+00 -1.108225331286204e-01 3.81824e+00 1.00990e-08 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -3.137971577069840e+00 -2.223121596450166e-02 3.11574e+00 5.21226e-09 2 1.255413230358549e+00 3.356022745501886e-01 9.19811e-01 6.37394e-09 3 7.275904012388472e-01 7.724118412956112e-02 6.50349e-01 2.68856e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -5.395271941697704e-01 -1.079344733379522e-01 4.31593e-01 2.07308e-10 2 2.955920094842274e+00 -1.133229312340999e-01 3.06924e+00 1.67016e-08 3 -7.578972941970296e-01 -2.053233544543102e-01 5.52574e-01 6.68269e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 3.052153933319782e-01 -1.746703602788392e-01 4.79886e-01 1.45127e-08 2 9.241134373846843e-02 2.135733756601426e-01 1.21162e-01 3.04354e-09 3 3.856377344811647e+00 -9.227947060684029e-02 3.94866e+00 3.26094e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -1.999315617832400e+00 1.631193624437678e-02 2.01563e+00 5.04605e-09 2 1.296333191760001e+00 -1.140957689154302e-01 1.41043e+00 2.57405e-09 3 1.527898839666454e+00 -2.293568471488928e-02 1.55083e+00 3.32302e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 6.247601452840561e-01 1.934931656353381e-01 4.31267e-01 2.01645e-09 2 5.268666877578237e-01 1.334007547856605e-01 3.93466e-01 2.05006e-08 3 8.303924168774011e-01 3.088023357892572e-01 5.21590e-01 1.62377e-08 ----------------------------------------------------------------------------------------------------- 30 Ni 1 2.369061878970486e+00 -3.833625669603628e-02 2.40740e+00 3.54144e-09 2 2.778021839488365e+00 -3.607125869513309e-02 2.81409e+00 8.01947e-09 3 -1.100928562197572e+00 -2.033984005673525e-01 8.97530e-01 1.28780e-08 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.590795805621227e+00 3.095691704793885e-02 2.55984e+00 7.84612e-09 2 -6.225003074440361e-01 -2.128391455134837e-01 4.09661e-01 4.87547e-09 3 2.733684313790752e+00 -2.388760360925000e-02 2.75757e+00 2.33210e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -3.201317722843018e-01 -1.878051426354313e-01 1.32327e-01 1.32198e-08 2 2.146635149824934e+00 -3.741554421053497e-03 2.15038e+00 1.13666e-08 3 2.845841250806923e+00 2.270002235980259e-02 2.82314e+00 7.55890e-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 = 2, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, 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 Co Ni | a0 = 3.59612679086 | (Configuration in file "config-AlCoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 2.293688745705522e+00 2.098192329135973e+00 1.95496e-01 1.60938e-08 2 1.706157645740906e+00 3.538001084984835e-01 1.35236e+00 6.95677e-09 3 1.095810679581652e+00 9.571346243018551e-01 1.38676e-01 2.95954e-06 * ----------------------------------------------------------------------------------------------------- 2 Ni 1 9.333935959511182e+00 6.741672223962267e+00 2.59226e+00 3.12662e-07 2 -5.665481481727372e+00 -2.672738371931112e+00 2.99274e+00 5.72403e-07 3 -3.560200202818254e+00 -3.474901335716992e+00 8.52989e-02 1.73128e-08 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -5.865816411973140e+00 -6.198816909629217e+00 3.33000e-01 9.87519e-08 2 -3.895589019447200e+00 -3.228079584927323e+00 6.67509e-01 3.31847e-08 3 -4.745277965796632e+00 -5.056417647031337e+00 3.11140e-01 8.91097e-07 ----------------------------------------------------------------------------------------------------- 4 Co 1 -2.958480010651997e+00 -2.837962896735044e+00 1.20517e-01 2.42583e-08 2 -1.458370886695656e+00 -9.494633003064571e-01 5.08908e-01 1.70525e-09 3 4.808783156272685e+00 4.399248854891317e+00 4.09534e-01 3.04671e-07 ----------------------------------------------------------------------------------------------------- 5 Al 1 -3.720673303101372e+00 -3.729203961789204e+00 8.53066e-03 2.85949e-08 2 1.839651300370001e+00 1.848080985613690e+00 8.42969e-03 1.43849e-08 3 9.458420594648430e-01 9.463947850834216e-01 5.52726e-04 2.98721e-07 ----------------------------------------------------------------------------------------------------- 6 Co 1 4.042417285837094e+00 4.000013696411461e+00 4.24036e-02 1.13741e-08 2 -2.862966500774640e+00 -2.853144580866330e+00 9.82192e-03 6.29565e-07 3 -1.486743089144565e+00 -1.486296323080453e+00 4.46766e-04 1.00927e-08 ----------------------------------------------------------------------------------------------------- 7 Al 1 -7.879202315108455e-02 -7.879202228867047e-02 8.62414e-10 1.64692e-08 2 7.349544863303614e-01 7.349544866978478e-01 3.67486e-10 2.29957e-09 3 3.331201255891662e+00 3.331201255333444e+00 5.58217e-10 1.42307e-08 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.315071575325760e+00 6.682822793785501e-01 6.46789e-01 9.38156e-08 2 2.310945156819537e+00 2.676557241010588e+00 3.65612e-01 6.86570e-08 3 -6.871988430659423e-01 -1.005941246791650e+00 3.18742e-01 3.78830e-07 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.197373451313322e+01 -6.971388193976288e+00 5.00235e+00 1.45217e-08 2 5.786759464390872e+00 2.634263314095092e+00 3.15250e+00 6.14183e-09 3 -3.533171017124228e+00 -3.287761601702149e+00 2.45409e-01 2.51424e-08 ----------------------------------------------------------------------------------------------------- 10 Ni 1 5.788886984486076e+00 4.324271756681178e+00 1.46462e+00 4.80549e-08 2 4.017919490229009e+00 2.112581581501568e+00 1.90534e+00 3.14698e-08 3 -1.332005177079412e-01 -1.490584086692870e-01 1.58579e-02 2.66083e-07 ----------------------------------------------------------------------------------------------------- 11 Co 1 7.800109117699452e-01 -7.038589575313381e-02 8.50397e-01 5.34155e-07 2 9.722014662563717e-02 2.085946078501366e-01 1.11374e-01 1.09717e-07 3 3.379455325520005e+00 2.867875188011192e+00 5.11580e-01 8.25342e-08 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.831399499812650e+00 2.309823298150959e+00 5.21576e-01 1.53149e-07 2 -2.553494670644861e+00 -9.926542878539958e-01 1.56084e+00 1.23974e-07 3 4.121288585856560e-02 3.691121306882302e-01 3.27899e-01 3.83979e-07 ----------------------------------------------------------------------------------------------------- 13 Al 1 -7.546945558926025e+00 -6.254712697642890e+00 1.29223e+00 1.71770e-08 2 2.498686931006687e+00 2.447901366655399e+00 5.07856e-02 4.97190e-07 3 -4.474422625669344e-01 -4.595552043726613e-01 1.21129e-02 7.82925e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -2.635868068769733e+00 -2.768038515955192e+00 1.32170e-01 1.47195e-08 2 -2.359971350766830e+00 -2.416831598567437e+00 5.68602e-02 9.40395e-09 3 2.990236798025702e+00 2.995319677421111e+00 5.08288e-03 5.41941e-08 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.188204307190227e+00 1.185497768900980e+00 2.70654e-03 1.28633e-06 * 2 1.847341493501895e+00 1.847334624542959e+00 6.86896e-06 2.82281e-09 3 9.317604777824563e-01 9.307877874155470e-01 9.72690e-04 6.04834e-08 ----------------------------------------------------------------------------------------------------- 16 Al 1 -1.515616653389944e-02 5.940777634222215e-01 6.09234e-01 6.90390e-07 2 7.341736191830909e-01 1.118855362540312e+00 3.84682e-01 5.27640e-09 3 -2.417912810480313e-01 1.208579745544825e-01 3.62649e-01 1.70975e-07 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.564717265640970e+00 2.565362608605818e+00 6.45343e-04 4.17606e-08 2 7.579964546524885e-01 7.628180684200110e-01 4.82161e-03 1.66933e-08 3 -2.693294067546894e+00 -2.698708088381057e+00 5.41402e-03 2.80963e-07 ----------------------------------------------------------------------------------------------------- 18 Co 1 -2.534065259467967e+00 -2.908725753349194e+00 3.74660e-01 2.45682e-07 2 2.152598473013720e+00 2.695900860362125e+00 5.43302e-01 3.75254e-08 3 -3.515405836300356e+00 -3.794518779489908e+00 2.79113e-01 9.04106e-09 ----------------------------------------------------------------------------------------------------- 19 Co 1 -1.588507705877956e+00 -1.588507711178054e+00 5.30010e-09 5.40922e-08 2 -2.523887157021527e+00 -2.523887158214645e+00 1.19312e-09 1.52254e-08 3 3.864598635652351e+00 3.864598635608260e+00 4.40905e-11 3.73187e-09 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.386507765168772e+00 -1.490617601534805e+00 1.04110e-01 7.48865e-09 2 3.634153517435673e+00 2.739642766214786e+00 8.94511e-01 1.15179e-07 3 5.160213821262853e-01 5.218932199893951e-01 5.87184e-03 2.27754e-07 ----------------------------------------------------------------------------------------------------- 21 Ni 1 9.055200472438750e+00 9.055200486609273e+00 1.41705e-08 4.69034e-08 2 -4.756952238870664e+00 -4.756952239254924e+00 3.84261e-10 1.84339e-08 3 2.027662883909344e+00 2.027662881430089e+00 2.47926e-09 2.06755e-08 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.416012162855743e+00 4.416012162176653e+00 6.79091e-10 2.70051e-08 2 -3.612608642362193e+00 -3.612608646639663e+00 4.27747e-09 8.73869e-09 3 -4.093954455627364e+00 -4.093954450328336e+00 5.29903e-09 5.23742e-08 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.284402501932803e+00 -3.284402501718120e+00 2.14683e-10 4.44813e-08 2 3.086276241587126e+00 3.086276239504020e+00 2.08311e-09 1.00396e-08 3 -1.926105827801390e+00 -1.926105827550025e+00 2.51365e-10 7.64291e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.988002273057510e+00 -2.205583145806084e+00 2.17581e-01 1.39550e-06 * 2 -3.097831509848858e+00 -2.877778792228600e+00 2.20053e-01 2.73033e-07 3 2.984446615570880e+00 2.976008803150495e+00 8.43781e-03 1.10791e-08 ----------------------------------------------------------------------------------------------------- 25 Al 1 2.347999894485421e+00 1.728792403097531e+00 6.19207e-01 3.88440e-09 2 -4.764654908676307e-01 -2.135556198424265e+00 1.65909e+00 1.17947e-08 3 -5.238081456059770e-01 -1.185176574292080e+00 6.61368e-01 1.43257e-07 ----------------------------------------------------------------------------------------------------- 26 Co 1 -8.043955555308344e-01 -1.533790389327690e+00 7.29395e-01 1.77222e-06 * 2 2.544289405012734e+00 2.282577714854340e+00 2.61712e-01 2.22079e-07 3 -8.156779454518633e+00 -7.972608171995600e+00 1.84171e-01 2.62641e-07 ----------------------------------------------------------------------------------------------------- 27 Co 1 6.791972678025301e+00 4.242552839685825e+00 2.54942e+00 1.18954e-07 2 -1.102072261262074e+01 -8.192157982974102e+00 2.82856e+00 1.48453e-06 * 3 1.233765712631220e+00 1.513089757453830e+00 2.79324e-01 1.97405e-07 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -9.709184201090309e+00 -6.320943445902551e+00 3.38824e+00 2.61056e-08 2 6.883315336931780e+00 6.229643652776764e+00 6.53672e-01 2.99462e-08 3 1.011121277524730e+00 2.453451963667230e+00 1.44233e+00 4.40645e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.074893338294823e+00 -6.784376978269675e-01 3.96456e-01 9.57739e-07 * 2 -1.489740716554997e+00 -1.722840268836105e+00 2.33100e-01 7.03660e-07 3 3.838447402280492e+00 3.577315899162258e+00 2.61132e-01 7.86712e-07 ----------------------------------------------------------------------------------------------------- 30 Co 1 -6.275774120378401e-01 -6.275774105808118e-01 1.45703e-09 2.15594e-08 2 1.872912518778423e-01 1.872912542079473e-01 2.33010e-09 2.21132e-08 3 -2.569447541882601e+00 -2.569447540919206e+00 9.63395e-10 1.57009e-08 ----------------------------------------------------------------------------------------------------- 31 Co 1 2.954325427618546e+00 2.954325247248867e+00 1.80370e-07 2.53647e-08 2 5.536764011298271e+00 5.536764012516860e+00 1.21859e-09 2.05991e-09 3 2.936057224526251e+00 2.936057214383425e+00 1.01428e-08 1.15859e-08 ----------------------------------------------------------------------------------------------------- 32 Co 1 2.089158897996102e+00 2.663814427920013e+00 5.74656e-01 8.65059e-07 2 -5.824121478044622e-01 -5.691454562268468e-01 1.32667e-02 2.37928e-08 3 2.377396735936619e+00 2.372444046602523e+00 4.95269e-03 9.65730e-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 = 11, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 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. 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.