!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 Supported species : Br Cl Cs F I K Li Na Rb 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 = Br | a0 = 6.62562179565 | (Configuration in file "config-Br.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Br 1 7.750098185675012e-03 7.750098188400736e-03 2.72572e-12 3.77761e-11 2 -9.000481179468114e-02 -9.000481179529481e-02 6.13662e-13 2.58657e-11 3 -9.799672587613054e-02 -9.799672587826258e-02 2.13204e-12 4.57115e-11 ----------------------------------------------------------------------------------------------------- 2 Br 1 -1.465738616760106e-01 -1.465738616737522e-01 2.25847e-12 2.08694e-11 2 2.472459276128041e-01 2.472459276108277e-01 1.97639e-12 1.68615e-12 3 2.111021057386951e-01 2.111021057363071e-01 2.38809e-12 2.31297e-11 ----------------------------------------------------------------------------------------------------- 3 Br 1 2.686331218838656e-01 2.686331218870537e-01 3.18817e-12 5.06760e-11 2 4.191605531407878e-02 4.191605531791537e-02 3.83658e-12 4.78759e-11 3 -1.309906616019144e-01 -1.309906616033099e-01 1.39552e-12 1.64834e-11 ----------------------------------------------------------------------------------------------------- 4 Br 1 1.383084135826458e-01 1.383084135846406e-01 1.99479e-12 3.50580e-11 2 8.899001429754193e-02 8.899001429637467e-02 1.16726e-12 1.23615e-11 3 1.368293019065177e-01 1.368293019038324e-01 2.68521e-12 1.17042e-11 ----------------------------------------------------------------------------------------------------- 5 Br 1 9.055400103722502e-02 9.055400103832942e-02 1.10439e-12 1.36748e-11 2 -8.498107716223520e-02 -8.498107716247670e-02 2.41501e-13 3.78485e-12 3 1.485704085518427e-01 1.485704085541572e-01 2.31454e-12 1.00321e-11 ----------------------------------------------------------------------------------------------------- 6 Br 1 -8.463197650070804e-02 -8.463197649422768e-02 6.48036e-12 2.49940e-11 2 1.825778669848326e-01 1.825778669837161e-01 1.11655e-12 6.64890e-12 3 8.063631241155916e-02 8.063631240850319e-02 3.05597e-12 3.80021e-11 ----------------------------------------------------------------------------------------------------- 7 Br 1 7.577358119952969e-02 7.577358119889012e-02 6.39572e-13 1.79726e-11 2 -4.586027495463945e-01 -4.586027495467563e-01 3.61822e-13 2.63201e-11 3 -3.672064436464763e-01 -3.672064436355059e-01 1.09704e-11 2.74301e-11 ----------------------------------------------------------------------------------------------------- 8 Br 1 -3.755432906457322e-01 -3.755432906296325e-01 1.60997e-11 2.83401e-11 2 -3.563829264188179e-01 -3.563829264255257e-01 6.70780e-12 4.98541e-11 3 -2.205922838616577e-01 -2.205922838585771e-01 3.08059e-12 1.93428e-10 * ----------------------------------------------------------------------------------------------------- 9 Br 1 -4.344686135397667e-02 -4.344686135577654e-02 1.79987e-12 5.19335e-12 2 -2.263016584570665e-01 -2.263016584678230e-01 1.07565e-11 8.04472e-11 3 -1.257156067900894e-01 -1.257156067899318e-01 1.57679e-13 2.84775e-12 ----------------------------------------------------------------------------------------------------- 10 Br 1 3.404510101212180e-03 3.404510106694326e-03 5.48215e-12 2.39832e-11 2 1.521580879066306e-01 1.521580879007737e-01 5.85693e-12 1.89161e-11 3 -3.091402873403087e-01 -3.091402873402886e-01 2.01505e-14 1.92518e-11 ----------------------------------------------------------------------------------------------------- 11 Br 1 1.682927377864623e-01 1.682927377874360e-01 9.73693e-13 2.09369e-11 2 -2.570872423126276e-01 -2.570872423148841e-01 2.25653e-12 2.54687e-11 3 2.719251979916825e-02 2.719251980446789e-02 5.29964e-12 4.34911e-10 * ----------------------------------------------------------------------------------------------------- 12 Br 1 -1.245708422074545e-01 -1.245708421941218e-01 1.33327e-11 6.53072e-12 2 2.380226304242304e-01 2.380226304242139e-01 1.65423e-14 1.08634e-11 3 2.041126870473116e-01 2.041126870536735e-01 6.36186e-12 1.88595e-11 ----------------------------------------------------------------------------------------------------- 13 Br 1 -2.857117961648603e-01 -2.857117961728622e-01 8.00188e-12 5.18922e-11 2 -4.408113757828940e-01 -4.408113757863216e-01 3.42759e-12 1.56552e-10 * 3 -4.768462971835248e-01 -4.768462971837695e-01 2.44693e-13 2.87584e-11 ----------------------------------------------------------------------------------------------------- 14 Br 1 7.944244586217333e-02 7.944244586019657e-02 1.97677e-12 4.87045e-11 2 1.596528825928029e-01 1.596528825919681e-01 8.34777e-13 1.32027e-10 * 3 -2.238362159640240e-02 -2.238362159265692e-02 3.74548e-12 1.32764e-11 ----------------------------------------------------------------------------------------------------- 15 Br 1 5.299660626191774e-01 5.299660626004157e-01 1.87618e-11 1.52887e-11 2 -1.389245977069102e-01 -1.389245977053899e-01 1.52026e-12 1.72753e-11 3 1.458735060583693e-01 1.458735060440912e-01 1.42781e-11 3.56122e-11 ----------------------------------------------------------------------------------------------------- 16 Br 1 1.901059368628286e-01 1.901059368678343e-01 5.00577e-12 5.53798e-11 2 3.749705699348706e-01 3.749705699335004e-01 1.37024e-12 1.77220e-11 3 2.459646372721654e-01 2.459646372770213e-01 4.85584e-12 2.72935e-11 ----------------------------------------------------------------------------------------------------- 17 Br 1 -1.008583600352278e-01 -1.008583600163638e-01 1.88641e-11 1.93329e-11 2 -2.559865801887179e-02 -2.559865802106756e-02 2.19578e-12 1.12576e-11 3 -1.933274977379053e-01 -1.933274977240257e-01 1.38796e-11 2.87044e-11 ----------------------------------------------------------------------------------------------------- 18 Br 1 -1.460650402738444e-02 -1.460650402748802e-02 1.03577e-13 1.19703e-10 2 2.966461848601678e-01 2.966461848592539e-01 9.13880e-13 3.29062e-11 3 3.273407909166093e-01 3.273407909176893e-01 1.07997e-12 3.44910e-11 ----------------------------------------------------------------------------------------------------- 19 Br 1 7.824785674133868e-02 7.824785673100175e-02 1.03369e-11 3.79247e-11 2 -1.979898586398401e-02 -1.979898586396534e-02 1.86656e-14 6.70774e-12 3 5.959861817507216e-02 5.959861817336150e-02 1.71065e-12 2.60112e-11 ----------------------------------------------------------------------------------------------------- 20 Br 1 9.016269693015545e-02 9.016269692675516e-02 3.40029e-12 4.27922e-11 2 2.740202014216885e-01 2.740202014171322e-01 4.55636e-12 4.26439e-11 3 1.874764052553698e-04 1.874764058435946e-04 5.88225e-13 2.24425e-11 ----------------------------------------------------------------------------------------------------- 21 Br 1 -3.477246963798167e-01 -3.477246963809960e-01 1.17928e-12 4.64329e-12 2 1.845207312353626e-02 1.845207311340958e-02 1.01267e-11 1.08711e-11 3 -3.211296629119496e-01 -3.211296629123504e-01 4.00791e-13 7.80876e-11 ----------------------------------------------------------------------------------------------------- 22 Br 1 -3.133495303661386e-02 -3.133495303330486e-02 3.30901e-12 4.17355e-11 2 5.274020281743547e-01 5.274020281729747e-01 1.38001e-12 2.20167e-10 * 3 5.208023614391537e-01 5.208023614456339e-01 6.48015e-12 2.40477e-10 * ----------------------------------------------------------------------------------------------------- 23 Br 1 1.150344159739943e-01 1.150344159778922e-01 3.89783e-12 2.45739e-11 2 6.329230223295380e-02 6.329230223750759e-02 4.55379e-12 2.84699e-11 3 1.265511972138826e-01 1.265511972189530e-01 5.07042e-12 1.79858e-11 ----------------------------------------------------------------------------------------------------- 24 Br 1 6.325770658346455e-02 6.325770656819066e-02 1.52739e-11 7.53155e-11 2 1.411516485375084e-01 1.411516485347865e-01 2.72193e-12 3.16738e-11 3 -1.941919519922507e-01 -1.941919519878992e-01 4.35149e-12 1.27688e-11 ----------------------------------------------------------------------------------------------------- 25 Br 1 -1.355433393040109e-01 -1.355433393068858e-01 2.87495e-12 4.42397e-11 2 -2.971184153466540e-01 -2.971184153467520e-01 9.80882e-14 1.35010e-11 3 1.069368662100090e-01 1.069368662057951e-01 4.21391e-12 3.08122e-11 ----------------------------------------------------------------------------------------------------- 26 Br 1 -1.722591915657654e-01 -1.722591915669476e-01 1.18219e-12 2.24617e-11 2 1.731710968105523e-01 1.731710967976949e-01 1.28575e-11 8.83771e-12 3 -2.208898870294118e-01 -2.208898870293683e-01 4.34930e-14 2.78479e-11 ----------------------------------------------------------------------------------------------------- 27 Br 1 2.239338450416643e-01 2.239338450450615e-01 3.39717e-12 5.36751e-11 2 -7.067339948847500e-01 -7.067339948814579e-01 3.29203e-12 2.53481e-11 3 -8.957805716697333e-02 -8.957805724185577e-02 7.48824e-11 5.05831e-08 * ----------------------------------------------------------------------------------------------------- 28 Br 1 -2.930075664494921e-01 -2.930075664420289e-01 7.46325e-12 1.67441e-11 2 3.310009382347512e-01 3.310009382404220e-01 5.67080e-12 3.41109e-11 3 6.624430149164787e-02 6.624430151247004e-02 2.08222e-11 2.48788e-11 ----------------------------------------------------------------------------------------------------- 29 Br 1 -2.178128717711684e-01 -2.178128717732774e-01 2.10895e-12 8.59940e-12 2 -2.892465017356182e-01 -2.892465017651600e-01 2.95419e-11 7.91390e-11 3 2.011433177442434e-01 2.011433177409097e-01 3.33375e-12 1.06042e-10 ----------------------------------------------------------------------------------------------------- 30 Br 1 -9.113741189747705e-02 -9.113741188512374e-02 1.23533e-11 3.57595e-11 2 1.615426296545175e-01 1.615426296582803e-01 3.76282e-12 1.19565e-11 3 -7.034322745480281e-02 -7.034322745486915e-02 6.63358e-14 2.64244e-11 ----------------------------------------------------------------------------------------------------- 31 Br 1 1.750446030384327e-01 1.750446030422242e-01 3.79155e-12 2.26623e-11 2 -3.045567446784827e-01 -3.045567446903455e-01 1.18628e-11 4.36509e-11 3 1.406357219624868e-01 1.406357219751645e-01 1.26777e-11 3.01327e-11 ----------------------------------------------------------------------------------------------------- 32 Br 1 1.668514895858542e-01 1.668514895827999e-01 3.05425e-12 7.96871e-12 2 2.239366015921649e-01 2.239366015934741e-01 1.30917e-12 4.14160e-11 3 9.061008184580831e-02 9.061008185381512e-02 8.00682e-12 2.13798e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 3.13759e-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 = Cl | a0 = 6.66683387756 | (Configuration in file "config-Cl.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cl 1 -3.791764879104727e+01 -3.791764879115838e+01 1.11115e-10 8.17565e-10 2 -3.235107069423174e+01 -3.235107069396732e+01 2.64421e-10 1.11676e-09 3 -4.050553022654831e+01 -4.050553022655109e+01 2.77822e-12 4.57469e-10 ----------------------------------------------------------------------------------------------------- 2 Cl 1 1.628658475925917e+01 1.628658475899583e+01 2.63345e-10 1.16433e-09 2 -1.866998503832002e+01 -1.866998503843488e+01 1.14852e-10 4.85187e-10 3 -4.402773204582306e+01 -4.402773204582584e+01 2.77822e-12 2.12381e-10 ----------------------------------------------------------------------------------------------------- 3 Cl 1 2.144796506758833e+01 2.144796506760093e+01 1.25908e-11 1.35074e-09 2 -4.251414228699080e+01 -4.251414228684231e+01 1.48482e-10 1.83505e-09 3 1.580103138121341e+01 1.580103138137730e+01 1.63883e-10 5.74708e-10 ----------------------------------------------------------------------------------------------------- 4 Cl 1 -4.614349068105725e+01 -4.614349068083013e+01 2.27118e-10 1.34133e-09 2 1.806970567780102e+01 1.806970567771889e+01 8.21352e-11 1.43170e-09 3 -1.373760882923646e+01 -1.373760882923115e+01 5.31131e-12 2.10512e-09 ----------------------------------------------------------------------------------------------------- 5 Cl 1 -4.007357784801588e+00 -4.007357784844284e+00 4.26956e-11 3.65552e-10 2 -3.579287966663627e+01 -3.579287966700331e+01 3.67031e-10 1.17466e-09 3 -3.583585943260343e+01 -3.583585943264109e+01 3.76517e-11 2.04849e-11 ----------------------------------------------------------------------------------------------------- 6 Cl 1 4.350094520944148e+01 4.350094520973825e+01 2.96765e-10 1.07030e-09 2 -7.653038145787603e-01 -7.653038142293317e-01 3.49429e-10 2.43188e-09 3 -4.077140023975190e+01 -4.077140023985203e+01 1.00130e-10 3.31445e-09 ----------------------------------------------------------------------------------------------------- 7 Cl 1 5.356381072463191e+01 5.356381072469065e+01 5.87406e-11 7.04631e-10 2 -2.898677225382929e+01 -2.898677225390105e+01 7.17577e-11 1.58067e-09 3 -1.407869949414450e+01 -1.407869949382176e+01 3.22739e-10 8.36469e-10 ----------------------------------------------------------------------------------------------------- 8 Cl 1 -1.446878686716398e+01 -1.446878686717305e+01 9.07185e-12 5.61384e-10 2 -2.097234980939814e+01 -2.097234980925516e+01 1.42983e-10 2.23921e-09 3 4.606622020935307e+00 4.606622020988806e+00 5.34994e-11 1.30122e-09 ----------------------------------------------------------------------------------------------------- 9 Cl 1 -5.564817716050714e+01 -5.564817716032294e+01 1.84201e-10 8.04455e-10 2 1.311130717329006e+01 1.311130717349508e+01 2.05020e-10 6.95955e-10 3 -3.251349538158913e+01 -3.251349538212801e+01 5.38883e-10 1.35244e-09 ----------------------------------------------------------------------------------------------------- 10 Cl 1 -8.923227482380156e+00 -8.923227482685215e+00 3.05059e-10 3.05192e-09 2 4.593070176853093e+01 4.593070176858055e+01 4.96172e-11 7.73049e-10 3 -4.529617798520966e+01 -4.529617798519169e+01 1.79696e-11 2.13062e-09 ----------------------------------------------------------------------------------------------------- 11 Cl 1 5.376402709648659e+00 5.376402709570272e+00 7.83871e-11 3.41442e-09 2 -2.206461948279410e+01 -2.206461948280519e+01 1.10951e-11 8.74543e-10 3 -4.852399399637298e+00 -4.852399399680584e+00 4.32854e-11 1.36171e-09 ----------------------------------------------------------------------------------------------------- 12 Cl 1 -6.134977844751688e+01 -6.134977844758667e+01 6.97824e-11 1.44539e-09 2 4.917361739243719e+01 4.917361739249746e+01 6.02753e-11 1.06678e-09 3 -5.472214315446218e+00 -5.472214315645280e+00 1.99062e-10 2.73909e-09 ----------------------------------------------------------------------------------------------------- 13 Cl 1 1.883927322352417e+01 1.883927322361890e+01 9.47331e-11 2.29946e-10 2 4.293227706101828e+00 4.293227706313337e+00 2.11509e-10 7.03697e-10 3 -5.164058280431971e+01 -5.164058280366994e+01 6.49770e-10 1.18927e-09 ----------------------------------------------------------------------------------------------------- 14 Cl 1 1.736515615602233e+01 1.736515615604967e+01 2.73417e-11 1.79913e-09 2 1.341138705288135e+01 1.341138705291254e+01 3.11857e-11 7.49818e-10 3 -1.393947836029335e+01 -1.393947836023217e+01 6.11760e-11 9.90340e-10 ----------------------------------------------------------------------------------------------------- 15 Cl 1 4.881495622021635e+01 4.881495622003494e+01 1.81409e-10 3.73262e-09 2 1.965377724165760e+01 1.965377724183481e+01 1.77209e-10 4.80711e-10 3 -2.062950039333947e+01 -2.062950039324769e+01 9.17844e-11 1.56784e-09 ----------------------------------------------------------------------------------------------------- 16 Cl 1 2.291693988951713e+01 2.291693988944972e+01 6.74127e-11 7.62196e-10 2 5.036715050689481e+01 5.036715050703585e+01 1.41043e-10 4.73584e-10 3 -9.254196862846113e+00 -9.254196863137770e+00 2.91656e-10 1.39013e-09 ----------------------------------------------------------------------------------------------------- 17 Cl 1 -3.408535076831501e+01 -3.408535076840796e+01 9.29532e-11 5.43762e-08 * 2 -4.667472094202617e+01 -4.667472094207961e+01 5.34399e-11 5.42438e-08 * 3 2.224736424595821e+01 2.224736424617695e+01 2.18744e-10 1.78790e-09 ----------------------------------------------------------------------------------------------------- 18 Cl 1 -1.796606495051437e+01 -1.796606495047282e+01 4.15419e-11 7.92555e-09 * 2 -1.674108480798717e+01 -1.674108480842906e+01 4.41887e-10 8.90889e-10 3 -3.434009786256612e+01 -3.434009786234121e+01 2.24908e-10 2.94403e-09 ----------------------------------------------------------------------------------------------------- 19 Cl 1 -2.351729009018708e+01 -2.351729009021695e+01 2.98677e-11 1.25443e-09 2 -6.602806963180957e+01 -6.602806963200106e+01 1.91491e-10 9.82368e-10 3 4.077276232665729e+01 4.077276232607849e+01 5.78801e-10 2.17106e-10 ----------------------------------------------------------------------------------------------------- 20 Cl 1 -4.559120634849943e+01 -4.559120634886584e+01 3.66413e-10 3.17989e-10 2 -8.230705929664030e+00 -8.230705929722271e+00 5.82414e-11 1.43351e-08 * 3 4.273180548702544e+01 4.273180548675238e+01 2.73062e-10 2.06555e-09 ----------------------------------------------------------------------------------------------------- 21 Cl 1 -2.280678929967867e+01 -2.280678929964843e+01 3.02443e-11 3.55218e-08 * 2 -4.976150916510045e+01 -4.976150916604011e+01 9.39657e-10 1.59426e-09 3 5.242495389634976e+00 5.242495389631634e+00 3.34222e-12 6.01807e-10 ----------------------------------------------------------------------------------------------------- 22 Cl 1 5.105546675270846e+01 5.105546675264479e+01 6.36717e-11 2.55103e-09 2 -2.003964913031592e+01 -2.003964913026744e+01 4.84803e-11 3.84592e-09 3 -1.243231432511103e+01 -1.243231432500932e+01 1.01712e-10 2.84588e-09 ----------------------------------------------------------------------------------------------------- 23 Cl 1 3.953293278027580e+01 3.953293278004589e+01 2.29910e-10 1.67487e-09 2 -3.375400106180390e+01 -3.375400106212647e+01 3.22572e-10 2.02949e-09 3 3.795986757482395e+01 3.795986757524285e+01 4.18908e-10 8.94531e-10 ----------------------------------------------------------------------------------------------------- 24 Cl 1 3.070891084325233e+01 3.070891084345159e+01 1.99257e-10 1.29914e-09 2 2.416523279170634e+00 2.416523279439285e+00 2.68651e-10 1.08755e-09 3 5.582862160154965e+01 5.582862160181422e+01 2.64571e-10 2.23326e-09 ----------------------------------------------------------------------------------------------------- 25 Cl 1 -5.521731376595297e+01 -5.521731376612810e+01 1.75127e-10 1.97931e-09 2 1.548805588066524e+01 1.548805588082377e+01 1.58529e-10 3.17751e-10 3 1.236095859845265e+00 1.236095860064360e+00 2.19095e-10 9.76870e-10 ----------------------------------------------------------------------------------------------------- 26 Cl 1 -6.699494201857894e+00 -6.699494202116333e+00 2.58439e-10 4.94835e-09 2 5.429552301229256e+01 5.429552301200304e+01 2.89525e-10 5.19816e-09 3 1.857524374156120e+01 1.857524374228579e+01 7.24583e-10 1.53557e-09 ----------------------------------------------------------------------------------------------------- 27 Cl 1 -7.985002969944105e+00 -7.985002971051006e+00 1.10690e-09 5.27771e-09 2 1.147708956538836e+01 1.147708956536527e+01 2.30909e-11 5.30793e-10 3 6.165324216217874e+01 6.165324216214112e+01 3.76232e-11 3.01976e-09 ----------------------------------------------------------------------------------------------------- 28 Cl 1 -2.417753372361259e+01 -2.417753372303951e+01 5.73081e-10 2.14095e-09 2 2.571582180712629e+01 2.571582180792073e+01 7.94440e-10 1.82205e-09 3 2.072417078409676e+01 2.072417078401152e+01 8.52474e-11 3.34254e-09 ----------------------------------------------------------------------------------------------------- 29 Cl 1 1.152271032324598e+01 1.152271032184050e+01 1.40547e-09 2.41849e-08 * 2 2.102672743118494e+01 2.102672743118229e+01 2.64677e-12 1.54411e-09 3 -6.916751254897827e+00 -6.916751254880804e+00 1.70228e-11 1.41856e-09 ----------------------------------------------------------------------------------------------------- 30 Cl 1 3.232381426244073e+01 3.232381426249366e+01 5.29212e-11 4.71843e-10 2 4.298006444833841e+01 4.298006444973731e+01 1.39890e-09 1.11253e-09 3 4.661300348882454e+00 4.661300349167319e+00 2.84865e-10 6.99115e-10 ----------------------------------------------------------------------------------------------------- 31 Cl 1 3.934348437191073e+01 3.934348437189009e+01 2.06484e-11 4.41617e-10 2 1.806650776626975e+01 1.806650776676099e+01 4.91241e-10 3.13130e-09 3 5.731389605741106e+01 5.731389605740361e+01 7.44649e-12 1.73015e-09 ----------------------------------------------------------------------------------------------------- 32 Cl 1 1.390516003935279e+01 1.390516003939809e+01 4.53060e-11 6.33380e-10 2 3.786967600545537e+01 3.786967600529759e+01 1.57783e-10 3.24562e-10 3 3.688952023158991e+01 3.688952023232330e+01 7.33387e-10 4.73756e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 4.56588e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cs | a0 = 6.08874416351 | (Configuration in file "config-Cs.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cs 1 -5.292272430012555e+02 -5.292272430028235e+02 1.56797e-09 6.50732e-09 2 -4.941055473479355e+02 -4.941055473482143e+02 2.78817e-10 1.04265e-08 3 -4.513713818690213e+02 -4.513713818672547e+02 1.76658e-09 2.14637e-08 ----------------------------------------------------------------------------------------------------- 2 Cs 1 2.831294310726614e+02 2.831294310712931e+02 1.36828e-09 2.80415e-08 2 3.555570998407774e+02 3.555570998402736e+02 5.03803e-10 7.14323e-09 3 -9.442528012953162e+02 -9.442528012903329e+02 4.98335e-09 4.47802e-08 ----------------------------------------------------------------------------------------------------- 3 Cs 1 2.041977624809201e+02 2.041977624822954e+02 1.37521e-09 4.52371e-09 2 -8.340476155572774e+02 -8.340476155581396e+02 8.62201e-10 6.71605e-09 3 2.543841675774264e+02 2.543841675776851e+02 2.58751e-10 2.76145e-08 ----------------------------------------------------------------------------------------------------- 4 Cs 1 -6.131030105459574e+02 -6.131030105479508e+02 1.99339e-09 6.08779e-08 2 -4.895559870791497e+02 -4.895559870761809e+02 2.96876e-09 3.54382e-08 3 2.506640327548683e+02 2.506640327541238e+02 7.44535e-10 2.40298e-08 ----------------------------------------------------------------------------------------------------- 5 Cs 1 -2.807485014375627e+02 -2.807485014355153e+02 2.04739e-09 1.11008e-08 2 -6.622071895025790e+02 -6.622071895023164e+02 2.62617e-10 3.88812e-08 3 -3.822757941605158e+02 -3.822757941584063e+02 2.10957e-09 1.33446e-08 ----------------------------------------------------------------------------------------------------- 6 Cs 1 4.838536153196962e+02 4.838536153200375e+02 3.41288e-10 1.90008e-08 2 2.380541233861929e+02 2.380541233847971e+02 1.39585e-09 1.63891e-08 3 -5.141278893779738e+02 -5.141278893786410e+02 6.67228e-10 2.94166e-08 ----------------------------------------------------------------------------------------------------- 7 Cs 1 5.154969537041408e+02 5.154969537027316e+02 1.40915e-09 1.22354e-07 2 -3.447193980749800e+02 -3.447193980767116e+02 1.73156e-09 6.45391e-08 3 1.404895766808459e+02 1.404895766833631e+02 2.51720e-09 1.93234e-08 ----------------------------------------------------------------------------------------------------- 8 Cs 1 5.384823287049710e+02 5.384823287084292e+02 3.45824e-09 6.43596e-08 2 -6.575766454573657e+01 -6.575766454892836e+01 3.19179e-09 3.46019e-08 3 -3.188886189753811e+02 -3.188886189728151e+02 2.56597e-09 1.35080e-08 ----------------------------------------------------------------------------------------------------- 9 Cs 1 -4.024008714357388e+02 -4.024008714367888e+02 1.04995e-09 3.37107e-08 2 4.075980192851368e+02 4.075980192748402e+02 1.02966e-08 2.18939e-08 3 -7.968328841131406e+02 -7.968328841107498e+02 2.39083e-09 9.05446e-08 ----------------------------------------------------------------------------------------------------- 10 Cs 1 -1.491436656563445e+02 -1.491436656522929e+02 4.05154e-09 8.92499e-09 2 3.012787267777265e+02 3.012787267772046e+02 5.21936e-10 9.70675e-09 3 -4.021633995041838e+02 -4.021633995080073e+02 3.82352e-09 1.41842e-08 ----------------------------------------------------------------------------------------------------- 11 Cs 1 -3.604132174949041e+01 -3.604132175397930e+01 4.48889e-09 1.61307e-08 2 -1.711605299348947e+02 -1.711605299374833e+02 2.58862e-09 1.26095e-08 3 -9.456454399260911e+02 -9.456454399260189e+02 7.21911e-11 5.53473e-09 ----------------------------------------------------------------------------------------------------- 12 Cs 1 -5.794774393101005e+02 -5.794774393138139e+02 3.71335e-09 3.09676e-08 2 8.029412500179412e+02 8.029412500092841e+02 8.65714e-09 4.36086e-08 3 -2.400890695627844e+02 -2.400890695641830e+02 1.39860e-09 1.68897e-08 ----------------------------------------------------------------------------------------------------- 13 Cs 1 -3.888521799181885e+02 -3.888521799188333e+02 6.44775e-10 3.67422e-08 2 -4.906648677892907e+02 -4.906648677890862e+02 2.04523e-10 5.56562e-08 3 -1.009187871803457e+03 -1.009187871805453e+03 1.99634e-09 4.85371e-08 ----------------------------------------------------------------------------------------------------- 14 Cs 1 5.963446668092887e+02 5.963446668070217e+02 2.26703e-09 7.30307e-08 2 5.231290948494890e+02 5.231290948643060e+02 1.48170e-08 3.95189e-08 3 -5.269921312371160e+02 -5.269921312336538e+02 3.46222e-09 4.95741e-08 ----------------------------------------------------------------------------------------------------- 15 Cs 1 8.837744156732247e+02 8.837744156789475e+02 5.72288e-09 9.84248e-08 2 -3.787910213812144e+02 -3.787910213780225e+02 3.19193e-09 3.24297e-08 3 2.855279784487780e+02 2.855279784440007e+02 4.77729e-09 1.74914e-08 ----------------------------------------------------------------------------------------------------- 16 Cs 1 -3.163939322847359e+02 -3.163939322859627e+02 1.22679e-09 7.42803e-08 2 9.809176511752340e+02 9.809176511761340e+02 8.99945e-10 1.59984e-08 3 2.171044459311847e+02 2.171044459328734e+02 1.68870e-09 6.53512e-09 ----------------------------------------------------------------------------------------------------- 17 Cs 1 -5.185173891130859e+02 -5.185173891102128e+02 2.87309e-09 1.66162e-08 2 -3.636910411971695e+02 -3.636910411935397e+02 3.62979e-09 2.14856e-08 3 1.716149220204160e+02 1.716149220205743e+02 1.58309e-10 2.12597e-08 ----------------------------------------------------------------------------------------------------- 18 Cs 1 -4.301006935273945e+02 -4.301006935241256e+02 3.26889e-09 1.91471e-08 2 -7.883692876373650e+02 -7.883692876428933e+02 5.52825e-09 2.04540e-08 3 3.391127909636620e+02 3.391127909623486e+02 1.31342e-09 1.11060e-07 ----------------------------------------------------------------------------------------------------- 19 Cs 1 -1.247734124215886e+02 -1.247734124107603e+02 1.08283e-08 1.80983e-08 2 -3.124118576975386e+02 -3.124118577098626e+02 1.23241e-08 2.42094e-08 3 3.820718304851515e+02 3.820718304949818e+02 9.83027e-09 3.94778e-09 ----------------------------------------------------------------------------------------------------- 20 Cs 1 -6.283352559133880e+02 -6.283352559150730e+02 1.68507e-09 2.99125e-08 2 -4.067883634734246e+02 -4.067883634663778e+02 7.04676e-09 7.46866e-08 3 5.491182232166185e+02 5.491182232143955e+02 2.22303e-09 2.34402e-08 ----------------------------------------------------------------------------------------------------- 21 Cs 1 -3.123079797889042e+02 -3.123079797870609e+02 1.84332e-09 7.49051e-08 2 -5.598058694296697e+02 -5.598058694270442e+02 2.62548e-09 2.57719e-08 3 -3.573774868332393e+02 -3.573774868239268e+02 9.31254e-09 4.64715e-08 ----------------------------------------------------------------------------------------------------- 22 Cs 1 6.668486319717407e+02 6.668486319665734e+02 5.16729e-09 3.17344e-08 2 -1.686742034966118e+02 -1.686742034927219e+02 3.88988e-09 2.66008e-08 3 -2.835192276235714e+02 -2.835192276369667e+02 1.33953e-08 8.27620e-08 ----------------------------------------------------------------------------------------------------- 23 Cs 1 6.214678326788475e+02 6.214678326790521e+02 2.04636e-10 3.38447e-08 2 -4.219945025149726e+02 -4.219945025140247e+02 9.47864e-10 2.87473e-08 3 6.828038457215122e+02 6.828038457285191e+02 7.00697e-09 1.92630e-08 ----------------------------------------------------------------------------------------------------- 24 Cs 1 -3.315923815209371e+02 -3.315923815220206e+02 1.08349e-09 3.50848e-08 2 -4.087140312129525e+02 -4.087140312147451e+02 1.79261e-09 3.16962e-08 3 8.195321205009681e+02 8.195321205012095e+02 2.41471e-10 4.72506e-08 ----------------------------------------------------------------------------------------------------- 25 Cs 1 -8.508885509238951e+02 -8.508885509225122e+02 1.38289e-09 3.03036e-08 2 1.153834676033691e+02 1.153834676059805e+02 2.61136e-09 4.33413e-08 3 2.796700403835179e+02 2.796700403817874e+02 1.73048e-09 6.03417e-08 ----------------------------------------------------------------------------------------------------- 26 Cs 1 -7.154543276406950e+01 -7.154543276221560e+01 1.85391e-09 3.75980e-08 2 1.235184697830920e+03 1.235184697839622e+03 8.70250e-09 1.23647e-07 3 4.535460761057136e+02 4.535460761153894e+02 9.67577e-09 3.45968e-08 ----------------------------------------------------------------------------------------------------- 27 Cs 1 1.720478777444029e+02 1.720478777435656e+02 8.37218e-10 4.85305e-07 * 2 1.795178232145078e+01 1.795178232586214e+01 4.41136e-09 3.52445e-07 * 3 7.992511614073107e+02 7.992511614086069e+02 1.29614e-09 9.49399e-10 ----------------------------------------------------------------------------------------------------- 28 Cs 1 -4.289798458570374e+02 -4.289798458382300e+02 1.88074e-08 2.46949e-08 2 5.364724837651074e+02 5.364724837663163e+02 1.20883e-09 1.90687e-08 3 2.739504621077564e+02 2.739504621089247e+02 1.16830e-09 1.16128e-08 ----------------------------------------------------------------------------------------------------- 29 Cs 1 3.964700218996901e+02 3.964700218952599e+02 4.43015e-09 2.36156e-09 2 7.671922057408270e+01 7.671922057266276e+01 1.41993e-09 6.02322e-08 3 -3.217454248668719e+02 -3.217454248684109e+02 1.53898e-09 2.54308e-08 ----------------------------------------------------------------------------------------------------- 30 Cs 1 5.539973065400894e+02 5.539973065388647e+02 1.22475e-09 1.06102e-08 2 6.167287195138591e+02 6.167287195150305e+02 1.17143e-09 6.18276e-08 3 1.958334692822725e+02 1.958334692821157e+02 1.56831e-10 3.23336e-08 ----------------------------------------------------------------------------------------------------- 31 Cs 1 1.167334532329652e+03 1.167334532318408e+03 1.12432e-08 7.87240e-08 2 3.478982951808981e+02 3.478982951817107e+02 8.12634e-10 3.58079e-09 3 7.330945990021129e+02 7.330945990050127e+02 2.89981e-09 1.74273e-07 * ----------------------------------------------------------------------------------------------------- 32 Cs 1 -9.101626975965138e+01 -9.101626975555592e+01 4.09545e-09 1.66378e-08 2 8.056443457505773e+02 8.056443457557790e+02 5.20174e-09 4.57019e-08 3 6.666996785585472e+02 6.666996785503839e+02 8.16340e-09 3.48819e-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 = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 1.24548e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = F | a0 = 5.45373344421 | (Configuration in file "config-F.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 F 1 -4.140336975490456e-02 -4.140336975500689e-02 1.02335e-13 2.03473e-11 2 -8.477997808780185e-02 -8.477997808554363e-02 2.25822e-12 2.20897e-11 3 -1.133920721483002e-02 -1.133920721467452e-02 1.55499e-13 8.59902e-12 ----------------------------------------------------------------------------------------------------- 2 F 1 1.470222517494705e-01 1.470222517454275e-01 4.04302e-12 1.68439e-11 2 8.208226035889461e-02 8.208226035937374e-02 4.79131e-13 3.72002e-11 3 6.124977132439070e-02 6.124977131988865e-02 4.50205e-12 2.53341e-11 ----------------------------------------------------------------------------------------------------- 3 F 1 -8.149847998858716e-02 -8.149847999020132e-02 1.61417e-12 6.86276e-12 2 8.566225880140446e-02 8.566225879875519e-02 2.64927e-12 6.72044e-12 3 -6.404988056494636e-02 -6.404988056577027e-02 8.23910e-13 1.61090e-11 ----------------------------------------------------------------------------------------------------- 4 F 1 5.577813964928682e-02 5.577813964838858e-02 8.98240e-13 8.54223e-12 2 -3.806622721194251e-02 -3.806622721154333e-02 3.99181e-13 6.52352e-12 3 3.425564329806065e-01 3.425564329825653e-01 1.95877e-12 9.28468e-12 ----------------------------------------------------------------------------------------------------- 5 F 1 -2.020530525864373e-01 -2.020530525835424e-01 2.89488e-12 2.30473e-11 2 -3.710241602326834e-02 -3.710241602383858e-02 5.70245e-13 3.54980e-11 3 -1.779038508120619e-01 -1.779038508117353e-01 3.26600e-13 2.87134e-11 ----------------------------------------------------------------------------------------------------- 6 F 1 -2.063304631162397e-02 -2.063304630596733e-02 5.65664e-12 5.72867e-12 2 1.379248874689438e-01 1.379248874674869e-01 1.45683e-12 2.99757e-11 3 -4.542063110999630e-03 -4.542063114292196e-03 3.29257e-12 4.21225e-12 ----------------------------------------------------------------------------------------------------- 7 F 1 1.338771120110148e-01 1.338771120070934e-01 3.92136e-12 2.39820e-11 2 -1.920768296767754e-01 -1.920768296768681e-01 9.27036e-14 3.41939e-11 3 2.601760471933818e-01 2.601760471937905e-01 4.08729e-13 1.11510e-11 ----------------------------------------------------------------------------------------------------- 8 F 1 -2.185941874226021e-01 -2.185941874159516e-01 6.65057e-12 1.41478e-11 2 2.182285666564695e-01 2.182285666603813e-01 3.91184e-12 9.57359e-12 3 -1.438582493453500e-01 -1.438582493451021e-01 2.47913e-13 5.84943e-12 ----------------------------------------------------------------------------------------------------- 9 F 1 -1.780246897036708e-01 -1.780246897037462e-01 7.53564e-14 2.22390e-11 2 -2.327156848917735e-03 -2.327156849898314e-03 9.80579e-13 6.80694e-12 3 -2.622446630341781e-01 -2.622446630357518e-01 1.57369e-12 4.98040e-12 ----------------------------------------------------------------------------------------------------- 10 F 1 1.100482997906240e-01 1.100482997883387e-01 2.28534e-12 2.35943e-11 2 1.319588122658845e-01 1.319588122644007e-01 1.48379e-12 4.58125e-12 3 -6.749612294269747e-02 -6.749612294428846e-02 1.59099e-12 2.62250e-12 ----------------------------------------------------------------------------------------------------- 11 F 1 4.239081125201040e-01 4.239081125202265e-01 1.22458e-13 3.53079e-11 2 -2.773562085791385e-01 -2.773562085776540e-01 1.48453e-12 1.13444e-11 3 3.671311213034106e-01 3.671311213045769e-01 1.16634e-12 1.96502e-11 ----------------------------------------------------------------------------------------------------- 12 F 1 -7.104040785877781e-02 -7.104040785483962e-02 3.93820e-12 2.50857e-11 2 1.336441923811962e-01 1.336441923859153e-01 4.71906e-12 5.85446e-11 3 -1.368543412326448e-02 -1.368543411944633e-02 3.81814e-12 2.63541e-11 ----------------------------------------------------------------------------------------------------- 13 F 1 -8.275104805584541e-02 -8.275104805573545e-02 1.09954e-13 1.44105e-11 2 -8.257291872866927e-02 -8.257291872998541e-02 1.31614e-12 2.03842e-11 3 6.024222510096848e-02 6.024222510412829e-02 3.15981e-12 1.47577e-11 ----------------------------------------------------------------------------------------------------- 14 F 1 -4.829225701018186e-02 -4.829225701462083e-02 4.43897e-12 1.78066e-11 2 6.509539228020492e-02 6.509539227652103e-02 3.68389e-12 2.89008e-11 3 -2.168902403595786e-02 -2.168902403010896e-02 5.84890e-12 7.71060e-12 ----------------------------------------------------------------------------------------------------- 15 F 1 1.258686280206184e-01 1.258686280161098e-01 4.50867e-12 1.45756e-11 2 -1.385079846404848e-01 -1.385079846413679e-01 8.83071e-13 3.91512e-12 3 1.242197420649898e-01 1.242197420660745e-01 1.08463e-12 8.27994e-11 ----------------------------------------------------------------------------------------------------- 16 F 1 -7.057749616008820e-02 -7.057749616401812e-02 3.92993e-12 2.13163e-11 2 1.021550015193575e-01 1.021550015231492e-01 3.79170e-12 2.15537e-11 3 -1.885533607554071e-01 -1.885533607461935e-01 9.21363e-12 2.01069e-11 ----------------------------------------------------------------------------------------------------- 17 F 1 3.591508741774603e-02 3.591508741008830e-02 7.65773e-12 9.12364e-11 2 4.605852022202019e-02 4.605852022125232e-02 7.67865e-13 5.27572e-12 3 -4.469291937510599e-02 -4.469291936747410e-02 7.63189e-12 4.87660e-11 ----------------------------------------------------------------------------------------------------- 18 F 1 -9.046733205930499e-02 -9.046733206384908e-02 4.54409e-12 4.08395e-11 2 -6.243727697025298e-02 -6.243727696427734e-02 5.97564e-12 1.10310e-11 3 -3.197245298429153e-01 -3.197245298451808e-01 2.26547e-12 3.37582e-11 ----------------------------------------------------------------------------------------------------- 19 F 1 -1.262158360147095e-01 -1.262158360172244e-01 2.51488e-12 3.67613e-11 2 -1.948536421084495e-01 -1.948536421063091e-01 2.14043e-12 5.51063e-11 3 2.915441449242807e-02 2.915441448043068e-02 1.19974e-11 3.67928e-11 ----------------------------------------------------------------------------------------------------- 20 F 1 -3.099690529703451e-02 -3.099690529740109e-02 3.66585e-13 4.03599e-10 * 2 1.372412944713581e-01 1.372412944688511e-01 2.50702e-12 1.85716e-11 3 5.942659461159221e-02 5.942659461333311e-02 1.74090e-12 2.51500e-11 ----------------------------------------------------------------------------------------------------- 21 F 1 1.009768907521518e-01 1.009768907610264e-01 8.87458e-12 5.79291e-12 2 6.865723821189304e-02 6.865723821404236e-02 2.14932e-12 2.12581e-11 3 -3.392363373594617e-02 -3.392363372948898e-02 6.45718e-12 4.57516e-12 ----------------------------------------------------------------------------------------------------- 22 F 1 1.626143176294026e-01 1.626143176336573e-01 4.25474e-12 1.18796e-11 2 -3.859834679416885e-02 -3.859834678659232e-02 7.57654e-12 3.46505e-11 3 1.184015261715442e-01 1.184015261729565e-01 1.41231e-12 4.11237e-11 ----------------------------------------------------------------------------------------------------- 23 F 1 -5.251630566222557e-02 -5.251630566146840e-02 7.57165e-13 2.13199e-11 2 6.756407117915075e-02 6.756407117968460e-02 5.33851e-13 1.64112e-11 3 -3.778072133911343e-02 -3.778072134007930e-02 9.65873e-13 3.85237e-11 ----------------------------------------------------------------------------------------------------- 24 F 1 2.000779324134165e-01 2.000779324036647e-01 9.75184e-12 5.63802e-11 2 1.329260732792877e-01 1.329260732771162e-01 2.17157e-12 2.06798e-11 3 7.804000242813709e-03 7.804000243473717e-03 6.60009e-13 1.13803e-11 ----------------------------------------------------------------------------------------------------- 25 F 1 -7.455326399958351e-02 -7.455326400015432e-02 5.70807e-13 2.14551e-11 2 -2.271414247048670e-01 -2.271414247007057e-01 4.16131e-12 4.87297e-11 3 -1.914640509588110e-01 -1.914640509566137e-01 2.19730e-12 2.19092e-11 ----------------------------------------------------------------------------------------------------- 26 F 1 -6.918055565460855e-02 -6.918055565570955e-02 1.10099e-12 1.68506e-11 2 3.650314515448518e-02 3.650314515747857e-02 2.99340e-12 9.78674e-12 3 -1.306054763132319e-01 -1.306054763073632e-01 5.86869e-12 1.34042e-10 * ----------------------------------------------------------------------------------------------------- 27 F 1 8.314859797669530e-02 8.314859797990978e-02 3.21448e-12 3.06775e-11 2 -2.276095938624614e-01 -2.276095938652103e-01 2.74888e-12 1.51350e-11 3 1.979791115363498e-01 1.979791115377921e-01 1.44237e-12 1.78203e-11 ----------------------------------------------------------------------------------------------------- 28 F 1 -3.998143049881160e-02 -3.998143049885770e-02 4.61020e-14 3.16768e-11 2 5.355345497324613e-02 5.355345496776549e-02 5.48064e-12 4.02032e-11 3 7.785731669730020e-02 7.785731669799870e-02 6.98497e-13 5.98088e-11 ----------------------------------------------------------------------------------------------------- 29 F 1 -2.578556576132671e-01 -2.578556576132064e-01 6.06182e-14 5.00711e-11 2 1.405837759387545e-01 1.405837759394779e-01 7.23366e-13 5.60347e-11 3 -3.209948845913979e-02 -3.209948845995261e-02 8.12815e-13 2.09311e-11 ----------------------------------------------------------------------------------------------------- 30 F 1 8.160512760445182e-02 8.160512760795273e-02 3.50091e-12 1.97671e-11 2 8.085679887308367e-02 8.085679887150772e-02 1.57595e-12 1.45644e-11 3 -1.463235664891769e-01 -1.463235664883605e-01 8.16347e-13 2.26565e-11 ----------------------------------------------------------------------------------------------------- 31 F 1 1.632890210635229e-01 1.632890210596502e-01 3.87274e-12 1.99405e-11 2 -2.872963098505699e-01 -2.872963098549118e-01 4.34197e-12 1.44679e-11 3 1.216295139146740e-01 1.216295139154944e-01 8.20385e-13 1.48199e-11 ----------------------------------------------------------------------------------------------------- 32 F 1 -6.749419694624122e-02 -6.749419694489761e-02 1.34361e-12 3.96456e-11 2 1.700305700521335e-01 1.700305700580561e-01 5.92262e-12 6.40274e-11 3 6.414842481868331e-02 6.414842481173438e-02 6.94893e-12 5.71437e-12 ----------------------------------------------------------------------------------------------------- * 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 = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 7.24905e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = I | a0 = 7.32023143768 | (Configuration in file "config-I.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 I 1 -9.598726703663097e+01 -9.598726703687034e+01 2.39368e-10 7.03780e-09 2 -7.187455246995988e+01 -7.187455246990403e+01 5.58487e-11 1.42192e-09 3 -9.574180562549859e+01 -9.574180562564497e+01 1.46386e-10 2.09283e-09 ----------------------------------------------------------------------------------------------------- 2 I 1 2.929270831468586e+01 2.929270831398741e+01 6.98446e-10 3.06466e-09 2 -1.609397806667963e+01 -1.609397806679274e+01 1.13111e-10 2.03227e-09 3 -1.489551356457993e+02 -1.489551356460091e+02 2.09809e-10 6.53870e-10 ----------------------------------------------------------------------------------------------------- 3 I 1 4.636039359768417e+01 4.636039359783590e+01 1.51729e-10 1.32185e-09 2 -1.140179445190426e+02 -1.140179445183573e+02 6.85304e-10 4.21520e-09 3 3.997594552341137e+01 3.997594552346657e+01 5.52021e-11 5.38204e-09 ----------------------------------------------------------------------------------------------------- 4 I 1 -1.370275937349803e+02 -1.370275937350265e+02 4.62137e-11 1.51903e-09 2 -2.949868682161998e+01 -2.949868682250086e+01 8.80888e-10 3.96613e-09 3 3.504750685685820e+01 3.504750685777293e+01 9.14731e-10 2.24849e-09 ----------------------------------------------------------------------------------------------------- 5 I 1 -2.941715686907618e+01 -2.941715686824277e+01 8.33413e-10 1.27006e-09 2 -9.561408850336034e+01 -9.561408850344748e+01 8.71410e-11 1.66541e-09 3 -1.120023223951205e+02 -1.120023223949283e+02 1.92188e-10 1.16833e-09 ----------------------------------------------------------------------------------------------------- 6 I 1 1.155143728401438e+02 1.155143728401331e+02 1.07150e-11 1.85595e-09 2 1.991255746540131e+01 1.991255746471725e+01 6.84061e-10 2.22986e-09 3 -1.208568128398442e+02 -1.208568128390986e+02 7.45615e-10 5.23373e-09 ----------------------------------------------------------------------------------------------------- 7 I 1 9.641592536816404e+01 9.641592536691290e+01 1.25114e-09 2.34037e-09 2 -1.358331840578974e+02 -1.358331840575695e+02 3.27844e-10 2.63393e-09 3 2.637222417585862e+01 2.637222417653880e+01 6.80185e-10 6.56851e-10 ----------------------------------------------------------------------------------------------------- 8 I 1 -4.243041589008601e+01 -4.243041588937839e+01 7.07622e-10 2.52226e-09 2 1.791502386363594e+01 1.791502386523194e+01 1.59599e-09 1.06928e-09 3 3.587938588168920e+01 3.587938588147050e+01 2.18705e-10 2.36025e-09 ----------------------------------------------------------------------------------------------------- 9 I 1 -9.735134029432899e+01 -9.735134029427643e+01 5.25660e-11 2.56266e-09 2 2.820882638983441e+01 2.820882638887353e+01 9.60885e-10 3.76286e-09 3 -1.289500352046042e+02 -1.289500352046025e+02 1.73372e-12 5.56071e-09 ----------------------------------------------------------------------------------------------------- 10 I 1 -1.145098219813124e+01 -1.145098219813118e+01 5.68434e-14 1.67054e-09 2 7.066314074847867e+01 7.066314074844333e+01 3.53424e-11 8.81120e-09 3 -6.145448284603786e+01 -6.145448284642272e+01 3.84858e-10 5.63917e-09 ----------------------------------------------------------------------------------------------------- 11 I 1 2.716887073435075e+01 2.716887073375353e+01 5.97215e-10 9.64583e-09 2 3.959318069253280e+01 3.959318069249500e+01 3.78009e-11 1.57345e-09 3 2.032539262378712e+01 2.032539262297296e+01 8.14165e-10 8.01847e-09 ----------------------------------------------------------------------------------------------------- 12 I 1 -7.263906799182921e+01 -7.263906799172710e+01 1.02105e-10 5.49721e-09 2 1.197528600914272e+02 1.197528600920783e+02 6.51113e-10 2.52525e-09 3 -2.248468611855521e+01 -2.248468611838913e+01 1.66079e-10 6.21786e-09 ----------------------------------------------------------------------------------------------------- 13 I 1 -1.858626635965753e+01 -1.858626635947200e+01 1.85530e-10 1.02072e-09 2 -8.359803375869355e+00 -8.359803375139396e+00 7.29958e-10 2.17617e-09 3 -1.253521668154599e+02 -1.253521668152677e+02 1.92230e-10 1.18878e-09 ----------------------------------------------------------------------------------------------------- 14 I 1 6.535046716985275e+01 6.535046716993610e+01 8.33467e-11 3.00470e-09 2 7.199586865018898e+01 7.199586865045349e+01 2.64507e-10 1.09465e-09 3 -5.390990425487642e+01 -5.390990425483129e+01 4.51337e-11 1.51947e-09 ----------------------------------------------------------------------------------------------------- 15 I 1 1.135950615261816e+02 1.135950615264266e+02 2.45038e-10 2.49254e-09 2 2.964674503454334e+01 2.964674503485418e+01 3.10841e-10 2.24733e-09 3 1.624958836470403e+01 1.624958836456415e+01 1.39877e-10 2.08290e-09 ----------------------------------------------------------------------------------------------------- 16 I 1 -2.685345853665251e+01 -2.685345853582112e+01 8.31392e-10 1.17709e-08 2 1.039333870918952e+02 1.039333870920217e+02 1.26505e-10 5.25654e-09 3 -1.470868374555352e+01 -1.470868374428546e+01 1.26806e-09 1.46735e-09 ----------------------------------------------------------------------------------------------------- 17 I 1 -6.919616270132887e+01 -6.919616270194115e+01 6.12275e-10 2.36309e-09 2 -5.144187752432472e+01 -5.144187752459919e+01 2.74468e-10 1.43500e-08 3 2.657843729355916e+01 2.657843729453671e+01 9.77554e-10 8.97170e-10 ----------------------------------------------------------------------------------------------------- 18 I 1 -2.159811523801956e+01 -2.159811523852645e+01 5.06887e-10 2.67238e-09 2 -2.881748883178416e+01 -2.881748883228274e+01 4.98581e-10 1.42399e-09 3 2.173776555902963e+01 2.173776555981792e+01 7.88287e-10 8.83541e-09 ----------------------------------------------------------------------------------------------------- 19 I 1 -4.048687629158373e+01 -4.048687629171997e+01 1.36247e-10 4.18657e-09 2 -6.580145044577429e+01 -6.580145044585139e+01 7.70939e-11 5.63016e-09 3 7.483776595486526e+01 7.483776595330555e+01 1.55971e-09 5.44260e-09 ----------------------------------------------------------------------------------------------------- 20 I 1 -6.005707054586077e+01 -6.005707054657053e+01 7.09761e-10 2.20494e-08 * 2 -1.396232802044805e+01 -1.396232802057703e+01 1.28978e-10 2.27914e-09 3 5.046412002449300e+01 5.046412002444907e+01 4.39329e-11 1.45835e-08 ----------------------------------------------------------------------------------------------------- 21 I 1 1.483072045713386e+00 1.483072046267453e+00 5.54067e-10 4.18240e-09 2 -9.022005199493327e+01 -9.022005199557647e+01 6.43197e-10 2.14928e-09 3 -2.323171741195757e+01 -2.323171741221914e+01 2.61572e-10 4.69964e-10 ----------------------------------------------------------------------------------------------------- 22 I 1 9.369198072037155e+01 9.369198072052168e+01 1.50138e-10 1.00808e-09 2 2.595264574686035e+00 2.595264574803438e+00 1.17403e-10 3.87254e-09 3 4.238573295288702e+01 4.238573295219493e+01 6.92090e-10 5.56417e-09 ----------------------------------------------------------------------------------------------------- 23 I 1 6.308115295547201e+01 6.308115295487877e+01 5.93246e-10 2.36118e-09 2 -3.936228782299240e+01 -3.936228782455436e+01 1.56196e-09 1.74942e-08 * 3 6.371101185213806e+01 6.371101185256941e+01 4.31349e-10 3.95620e-09 ----------------------------------------------------------------------------------------------------- 24 I 1 6.007014353800529e+01 6.007014353766702e+01 3.38268e-10 2.36405e-09 2 -6.392567427161512e+01 -6.392567427210152e+01 4.86409e-10 2.53365e-09 3 1.021952508710690e+02 1.021952508704424e+02 6.26585e-10 3.11984e-09 ----------------------------------------------------------------------------------------------------- 25 I 1 -9.605211001570740e+01 -9.605211002466534e+01 8.95794e-09 1.61857e-08 2 -2.936544178663149e+01 -2.936544179014765e+01 3.51617e-09 6.20605e-09 3 5.579895956913844e+01 5.579895956709435e+01 2.04409e-09 4.71943e-09 ----------------------------------------------------------------------------------------------------- 26 I 1 2.556727034764759e+01 2.556727034593629e+01 1.71130e-09 5.23007e-09 2 9.780569981370857e+01 9.780569981481429e+01 1.10572e-09 5.31024e-09 3 -2.222202203773607e+00 -2.222202202748712e+00 1.02489e-09 5.64912e-09 ----------------------------------------------------------------------------------------------------- 27 I 1 -6.387395262649489e+01 -6.387395262685887e+01 3.63983e-10 2.74550e-09 2 5.121885120316743e+01 5.121885120351064e+01 3.43206e-10 5.09197e-09 3 1.070942223416885e+02 1.070942223423692e+02 6.80672e-10 2.51534e-09 ----------------------------------------------------------------------------------------------------- 28 I 1 -5.725017285030667e+01 -5.725017285029691e+01 9.76286e-12 2.28047e-09 2 4.497638634306373e+01 4.497638634505330e+01 1.98957e-09 4.28421e-09 3 7.710209951993538e+01 7.710209951975628e+01 1.79099e-10 1.58222e-09 ----------------------------------------------------------------------------------------------------- 29 I 1 3.386097356562771e+01 3.386097356699366e+01 1.36595e-09 4.88757e-09 2 2.248001432752718e+01 2.248001432505579e+01 2.47139e-09 3.39400e-09 3 -2.556464811584855e+01 -2.556464811604840e+01 1.99851e-10 7.82849e-09 ----------------------------------------------------------------------------------------------------- 30 I 1 9.852168410264078e+01 9.852168410390918e+01 1.26840e-09 3.09905e-09 2 6.881970865690488e+01 6.881970865716090e+01 2.56023e-10 2.82085e-10 3 2.545413190222826e+01 2.545413190290450e+01 6.76234e-10 4.71864e-09 ----------------------------------------------------------------------------------------------------- 31 I 1 8.217857743917710e+01 8.217857744148230e+01 2.30520e-09 5.75452e-09 2 -1.518574019489720e+01 -1.518574019520607e+01 3.08868e-10 1.66401e-09 3 4.948787702914574e+01 4.948787702906638e+01 7.93605e-11 1.92223e-09 ----------------------------------------------------------------------------------------------------- 32 I 1 -1.189464508504360e+01 -1.189464508537569e+01 3.32092e-10 6.97639e-10 2 7.985706376083397e+01 7.985706376069642e+01 1.37547e-10 1.38130e-09 3 6.473718492644338e+01 6.473718492753238e+01 1.08901e-09 6.81247e-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 = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 4.61207e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = K | a0 = 6.46289825439 | (Configuration in file "config-K.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 K 1 -2.024374154324810e-01 -2.024374154302831e-01 2.19791e-12 1.53350e-12 2 -2.526407286259401e-01 -2.526407286253105e-01 6.29607e-13 3.07537e-12 3 -3.270370482366573e-02 -3.270370481826711e-02 5.39862e-12 4.17182e-12 ----------------------------------------------------------------------------------------------------- 2 K 1 3.759600975389606e-01 3.759600975384638e-01 4.96825e-13 1.16459e-11 2 3.062355354749424e-01 3.062355354746065e-01 3.35898e-13 1.58118e-10 * 3 5.324712021507605e-02 5.324712021477943e-02 2.96624e-13 1.25541e-11 ----------------------------------------------------------------------------------------------------- 3 K 1 -1.692815241764073e-01 -1.692815241729236e-01 3.48371e-12 6.62068e-12 2 -1.939654890414332e-01 -1.939654890450276e-01 3.59449e-12 7.92236e-12 3 -2.209117675299446e-01 -2.209117675303636e-01 4.18998e-13 1.34106e-11 ----------------------------------------------------------------------------------------------------- 4 K 1 9.328297856032533e-02 9.328297856028993e-02 3.54022e-14 1.63666e-12 2 -9.763471539301401e-02 -9.763471539616758e-02 3.15357e-12 1.66443e-11 3 2.143045585685498e-01 2.143045585651459e-01 3.40394e-12 7.77273e-12 ----------------------------------------------------------------------------------------------------- 5 K 1 1.204408043761723e-01 1.204408043780434e-01 1.87111e-12 7.40276e-11 2 4.438207366857334e-02 4.438207366579792e-02 2.77541e-12 3.67009e-12 3 2.238280270255202e-02 2.238280270457977e-02 2.02774e-12 4.71982e-11 ----------------------------------------------------------------------------------------------------- 6 K 1 -1.180584409525962e-01 -1.180584409510265e-01 1.56966e-12 4.56024e-13 2 -1.416770336545056e-01 -1.416770336597656e-01 5.26004e-12 1.60037e-11 3 1.153914421669395e-01 1.153914421686016e-01 1.66209e-12 7.43140e-12 ----------------------------------------------------------------------------------------------------- 7 K 1 -8.038618346552354e-02 -8.038618345907679e-02 6.44675e-12 1.20635e-11 2 5.919344300594048e-02 5.919344300577062e-02 1.69857e-13 3.33324e-11 3 -1.644990874369891e-01 -1.644990874400599e-01 3.07074e-12 7.66548e-12 ----------------------------------------------------------------------------------------------------- 8 K 1 3.505614864350449e-01 3.505614864324549e-01 2.58998e-12 2.50407e-11 2 4.052097030130006e-01 4.052097030108726e-01 2.12802e-12 2.80385e-11 3 -3.197954565285148e-01 -3.197954565270337e-01 1.48115e-12 2.02270e-10 * ----------------------------------------------------------------------------------------------------- 9 K 1 -1.550455085186875e-01 -1.550455085203312e-01 1.64366e-12 2.67111e-11 2 7.898878819605132e-02 7.898878819539633e-02 6.54990e-13 2.84577e-11 3 -1.692205078154705e-01 -1.692205078174574e-01 1.98691e-12 1.51363e-11 ----------------------------------------------------------------------------------------------------- 10 K 1 -7.032513164100354e-02 -7.032513163909596e-02 1.90759e-12 5.06828e-12 2 1.506833008530470e-01 1.506833008565642e-01 3.51727e-12 9.92820e-12 3 -7.082625095858588e-02 -7.082625096038497e-02 1.79909e-12 1.43264e-11 ----------------------------------------------------------------------------------------------------- 11 K 1 2.892850428196271e-01 2.892850428209551e-01 1.32799e-12 1.46218e-10 * 2 -3.908325289076363e-01 -3.908325289023484e-01 5.28788e-12 1.36615e-10 * 3 3.167673039943683e-01 3.167673039948573e-01 4.88998e-13 6.90975e-12 ----------------------------------------------------------------------------------------------------- 12 K 1 -6.888437921270456e-02 -6.888437921495263e-02 2.24808e-12 3.40848e-11 2 1.058036295596126e-01 1.058036295546112e-01 5.00140e-12 2.80866e-11 3 -1.463672896381049e-01 -1.463672896395892e-01 1.48434e-12 1.17363e-11 ----------------------------------------------------------------------------------------------------- 13 K 1 -2.709809956386209e-01 -2.709809956335895e-01 5.03148e-12 8.26678e-12 2 -5.274479970155869e-01 -5.274479970161570e-01 5.70100e-13 1.99871e-11 3 -1.589826678379055e-01 -1.589826678390739e-01 1.16837e-12 5.31939e-11 ----------------------------------------------------------------------------------------------------- 14 K 1 1.803060252728434e-01 1.803060252682541e-01 4.58933e-12 1.37076e-11 2 1.857720995007359e-01 1.857720995022299e-01 1.49403e-12 1.31042e-11 3 -1.639423102303670e-01 -1.639423102311542e-01 7.87259e-13 2.19679e-11 ----------------------------------------------------------------------------------------------------- 15 K 1 6.071881553656261e-02 6.071881554071547e-02 4.15286e-12 2.69649e-11 2 -2.437820325062446e-01 -2.437820325003411e-01 5.90344e-12 1.16414e-10 * 3 2.338463581970371e-01 2.338463581951894e-01 1.84763e-12 5.45075e-11 ----------------------------------------------------------------------------------------------------- 16 K 1 -2.026825328588636e-01 -2.026825328548181e-01 4.04543e-12 8.83688e-12 2 3.172034771775148e-01 3.172034771806218e-01 3.10701e-12 1.08858e-11 3 3.941637062394140e-01 3.941637062384855e-01 9.28535e-13 8.95012e-12 ----------------------------------------------------------------------------------------------------- 17 K 1 -2.764446345141885e-01 -2.764446345141862e-01 2.27596e-15 9.44217e-12 2 -1.222999898953789e-01 -1.222999898927511e-01 2.62773e-12 8.55164e-11 3 -5.538078792039742e-02 -5.538078792199957e-02 1.60216e-12 1.11656e-11 ----------------------------------------------------------------------------------------------------- 18 K 1 9.455321514983289e-02 9.455321515371909e-02 3.88620e-12 4.79976e-12 2 5.812980408002444e-01 5.812980407996499e-01 5.94524e-13 8.43925e-12 3 -2.300062083035145e-01 -2.300062083013128e-01 2.20171e-12 1.12743e-11 ----------------------------------------------------------------------------------------------------- 19 K 1 1.795253265851151e-01 1.795253265828401e-01 2.27499e-12 2.83149e-11 2 -3.062503482692578e-01 -3.062503482703944e-01 1.13665e-12 3.08151e-11 3 2.379052270111322e-01 2.379052270143940e-01 3.26178e-12 3.08071e-11 ----------------------------------------------------------------------------------------------------- 20 K 1 -3.562768248214411e-01 -3.562768248203335e-01 1.10756e-12 6.30914e-11 2 1.462354869567914e-01 1.462354869495489e-01 7.24260e-12 2.55792e-11 3 1.515709219979555e-01 1.515709219903585e-01 7.59701e-12 8.03608e-11 ----------------------------------------------------------------------------------------------------- 21 K 1 1.330338799203412e-01 1.330338799195776e-01 7.63584e-13 6.50056e-11 2 -1.172366361665240e-01 -1.172366361662256e-01 2.98386e-13 2.06964e-11 3 1.972467936881620e-01 1.972467936883902e-01 2.28234e-13 9.59499e-12 ----------------------------------------------------------------------------------------------------- 22 K 1 8.073739550381159e-02 8.073739550422454e-02 4.12947e-13 7.56668e-12 2 1.254633572680495e-01 1.254633572650882e-01 2.96130e-12 1.45976e-11 3 -2.128450151156044e-01 -2.128450151162044e-01 5.99965e-13 1.10049e-10 * ----------------------------------------------------------------------------------------------------- 23 K 1 6.154937147302892e-02 6.154937146665740e-02 6.37152e-12 2.42025e-11 2 -1.246987199295015e-01 -1.246987199247755e-01 4.72601e-12 7.43076e-11 3 -4.403389375517480e-02 -4.403389375844027e-02 3.26548e-12 2.47737e-11 ----------------------------------------------------------------------------------------------------- 24 K 1 -3.058522867515360e-01 -3.058522867520715e-01 5.35572e-13 1.07437e-10 * 2 1.520979872378741e-01 1.520979872347699e-01 3.10418e-12 4.81031e-10 * 3 -2.331476259363141e-02 -2.331476259556839e-02 1.93697e-12 1.30943e-11 ----------------------------------------------------------------------------------------------------- 25 K 1 6.302218918552792e-02 6.302218918644974e-02 9.21818e-13 1.55555e-11 2 -1.597706909243638e-01 -1.597706909288538e-01 4.49002e-12 2.53269e-11 3 1.355326993262534e-02 1.355326993098037e-02 1.64497e-12 3.23826e-11 ----------------------------------------------------------------------------------------------------- 26 K 1 3.066308297390722e-01 3.066308297333765e-01 5.69572e-12 1.55022e-11 2 3.150318273399439e-02 3.150318273394378e-02 5.06123e-14 9.71992e-11 3 -1.376495288173594e-01 -1.376495288183635e-01 1.00417e-12 2.42850e-11 ----------------------------------------------------------------------------------------------------- 27 K 1 2.338608067742518e-01 2.338608067715554e-01 2.69640e-12 9.40761e-12 2 9.956388908380728e-02 9.956388908489383e-02 1.08655e-12 1.00380e-11 3 5.722337385023099e-02 5.722337384824781e-02 1.98318e-12 2.24769e-10 * ----------------------------------------------------------------------------------------------------- 28 K 1 -1.549573761174169e-01 -1.549573761164065e-01 1.01041e-12 2.39330e-11 2 5.597654231268601e-02 5.597654231631119e-02 3.62518e-12 2.24902e-11 3 1.554545588173754e-01 1.554545588107275e-01 6.64790e-12 3.38729e-11 ----------------------------------------------------------------------------------------------------- 29 K 1 -3.326988650554168e-02 -3.326988650309381e-02 2.44788e-12 2.52891e-11 2 -5.993405668488107e-02 -5.993405667696219e-02 7.91889e-12 7.90206e-11 3 1.224175387098032e-01 1.224175387118054e-01 2.00222e-12 6.13991e-12 ----------------------------------------------------------------------------------------------------- 30 K 1 -5.517025924865718e-02 -5.517025925610201e-02 7.44484e-12 1.94340e-11 2 -7.195902950438007e-02 -7.195902950811196e-02 3.73189e-12 1.40269e-11 3 4.376901911619641e-02 4.376901911799039e-02 1.79398e-12 1.31691e-11 ----------------------------------------------------------------------------------------------------- 31 K 1 -1.965475448930606e-02 -1.965475448843219e-02 8.73863e-13 1.69935e-11 2 1.550127125655336e-01 1.550127125691069e-01 3.57325e-12 1.03021e-11 3 -3.066266214052902e-02 -3.066266213812014e-02 2.40888e-12 3.20973e-11 ----------------------------------------------------------------------------------------------------- 32 K 1 -8.376013052554247e-02 -8.376013052213677e-02 3.40571e-12 5.74752e-11 2 -1.904932528897513e-01 -1.904932528847102e-01 5.04113e-12 7.80234e-12 3 -1.481020937616584e-01 -1.481020937574277e-01 4.23075e-12 9.87080e-12 ----------------------------------------------------------------------------------------------------- * 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 = 3: |F_model - F_numer| error = ----------------------- = 1.65077e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Li | a0 = 4.85992431641 | (Configuration in file "config-Li.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Li 1 -1.430869762276711e-01 -1.430869762242664e-01 3.40475e-12 3.52075e-11 2 1.073761943949776e-01 1.073761943939404e-01 1.03718e-12 5.99118e-11 3 -2.407609076975262e-01 -2.407609077026979e-01 5.17170e-12 3.81863e-11 ----------------------------------------------------------------------------------------------------- 2 Li 1 -3.365066692255855e-01 -3.365066692323299e-01 6.74438e-12 3.57477e-11 2 6.040498241107662e-01 6.040498241063995e-01 4.36673e-12 2.12305e-11 3 -3.228871700300978e-01 -3.228871700292122e-01 8.85514e-13 3.91533e-11 ----------------------------------------------------------------------------------------------------- 3 Li 1 4.717840970475534e-01 4.717840970490235e-01 1.47005e-12 1.99823e-11 2 -2.363119019733032e-01 -2.363119019694260e-01 3.87723e-12 1.72628e-11 3 6.691772607429878e-01 6.691772607445947e-01 1.60694e-12 2.26770e-11 ----------------------------------------------------------------------------------------------------- 4 Li 1 -1.072149142443008e-01 -1.072149142428157e-01 1.48503e-12 2.26485e-11 2 7.315629756423632e-01 7.315629756440475e-01 1.68432e-12 1.14796e-10 3 -4.900685264458373e-01 -4.900685264439107e-01 1.92663e-12 9.03427e-12 ----------------------------------------------------------------------------------------------------- 5 Li 1 2.638163556456282e-01 2.638163556470060e-01 1.37779e-12 7.19991e-12 2 -2.943588847529511e-01 -2.943588847575054e-01 4.55430e-12 5.31273e-11 3 -1.589118479648141e-02 -1.589118479244730e-02 4.03411e-12 3.44833e-11 ----------------------------------------------------------------------------------------------------- 6 Li 1 3.031746470512127e-01 3.031746470530749e-01 1.86223e-12 1.19278e-10 2 -1.175368910552321e-01 -1.175368910519179e-01 3.31418e-12 2.53680e-10 * 3 -3.570996048642853e-01 -3.570996048571579e-01 7.12741e-12 2.46420e-11 ----------------------------------------------------------------------------------------------------- 7 Li 1 1.526597855289915e-01 1.526597855280658e-01 9.25704e-13 3.15027e-11 2 -1.662671299958841e-01 -1.662671299977207e-01 1.83656e-12 2.26021e-11 3 1.592968085605913e-01 1.592968085600376e-01 5.53696e-13 1.54511e-11 ----------------------------------------------------------------------------------------------------- 8 Li 1 -1.547610353729046e-01 -1.547610353716216e-01 1.28303e-12 3.47528e-10 * 2 8.390290949219361e-01 8.390290949201469e-01 1.78924e-12 3.79424e-11 3 5.464094576411961e-01 5.464094576578700e-01 1.66739e-11 4.62238e-11 ----------------------------------------------------------------------------------------------------- 9 Li 1 -1.115241947754069e-01 -1.115241947749164e-01 4.90469e-13 3.61615e-12 2 -4.560653412492560e-01 -4.560653412464775e-01 2.77844e-12 1.71160e-11 3 -1.280531938806654e-01 -1.280531938736501e-01 7.01533e-12 1.91190e-11 ----------------------------------------------------------------------------------------------------- 10 Li 1 1.482569065667042e-01 1.482569065576014e-01 9.10280e-12 2.72976e-11 2 1.405790560413309e-01 1.405790560454478e-01 4.11693e-12 4.58746e-11 3 -2.996530135832774e-01 -2.996530135866359e-01 3.35848e-12 3.83943e-11 ----------------------------------------------------------------------------------------------------- 11 Li 1 3.485001757072435e-01 3.485001757044299e-01 2.81353e-12 1.91721e-11 2 -6.353937246506668e-01 -6.353937246668802e-01 1.62134e-11 4.31676e-11 3 -2.349046637037538e-01 -2.349046637039354e-01 1.81577e-13 6.21767e-11 ----------------------------------------------------------------------------------------------------- 12 Li 1 -5.033077501352496e-01 -5.033077501349478e-01 3.01870e-13 3.08003e-11 2 4.145451631617957e-01 4.145451631618666e-01 7.08877e-14 1.77693e-11 3 3.399035496250091e-02 3.399035495272763e-02 9.77329e-12 5.86643e-11 ----------------------------------------------------------------------------------------------------- 13 Li 1 -6.369940655310723e-01 -6.369940655299814e-01 1.09091e-12 2.91026e-10 * 2 -3.809955703392744e-01 -3.809955703436477e-01 4.37328e-12 1.31672e-10 3 -2.043152497538444e-01 -2.043152497506155e-01 3.22889e-12 6.81780e-11 ----------------------------------------------------------------------------------------------------- 14 Li 1 2.805267965958554e-01 2.805267965926026e-01 3.25279e-12 5.14119e-11 2 2.621908239798916e-01 2.621908239804434e-01 5.51781e-13 1.57704e-11 3 -2.146734174361289e-01 -2.146734174458313e-01 9.70243e-12 5.66842e-11 ----------------------------------------------------------------------------------------------------- 15 Li 1 2.815018698606109e-01 2.815018698560963e-01 4.51467e-12 9.41724e-12 2 -6.856324720335154e-01 -6.856324720475999e-01 1.40845e-11 3.10363e-11 3 1.895649474568442e-01 1.895649474502124e-01 6.63181e-12 2.18896e-11 ----------------------------------------------------------------------------------------------------- 16 Li 1 -2.000240655593029e-01 -2.000240655644305e-01 5.12765e-12 1.63896e-10 2 4.566599803041848e-01 4.566599803111370e-01 6.95227e-12 6.02507e-12 3 4.392401852453394e-01 4.392401852359036e-01 9.43579e-12 4.93500e-11 ----------------------------------------------------------------------------------------------------- 17 Li 1 -1.904815127758162e-01 -1.904815127725060e-01 3.31024e-12 4.37362e-11 2 -7.401106522875871e-01 -7.401106522867962e-01 7.90923e-13 2.26055e-11 3 2.298303391930521e-01 2.298303391873503e-01 5.70174e-12 1.07142e-10 ----------------------------------------------------------------------------------------------------- 18 Li 1 7.199043474959573e-01 7.199043475116395e-01 1.56821e-11 1.27782e-10 2 4.714120882348092e-01 4.714120882255086e-01 9.30062e-12 6.00268e-11 3 -8.151119155445237e-01 -8.151119155431792e-01 1.34448e-12 2.28018e-10 ----------------------------------------------------------------------------------------------------- 19 Li 1 2.152003087150526e-01 2.152003087151146e-01 6.20615e-14 4.27970e-11 2 -2.123041433598007e-01 -2.123041433572903e-01 2.51041e-12 3.44325e-11 3 1.642830672869680e-01 1.642830672980930e-01 1.11250e-11 4.56105e-10 * ----------------------------------------------------------------------------------------------------- 20 Li 1 -3.826217902331308e-01 -3.826217902370254e-01 3.89461e-12 4.47636e-11 2 2.939317971118953e-01 2.939317971127465e-01 8.51208e-13 2.64035e-11 3 1.477667006429089e-01 1.477667006462517e-01 3.34283e-12 2.46845e-11 ----------------------------------------------------------------------------------------------------- 21 Li 1 -2.674678551596251e-01 -2.674678551537932e-01 5.83189e-12 1.31193e-11 2 -4.037049261875251e-01 -4.037049261928768e-01 5.35172e-12 7.42372e-11 3 3.813890001654734e-01 3.813890001667139e-01 1.24045e-12 7.31826e-12 ----------------------------------------------------------------------------------------------------- 22 Li 1 5.514367851000286e-01 5.514367851099807e-01 9.95215e-12 3.69713e-10 * 2 4.436363366728681e-01 4.436363366795873e-01 6.71918e-12 8.45579e-11 3 -1.287246546452457e+00 -1.287246546450777e+00 1.67977e-12 7.68738e-11 ----------------------------------------------------------------------------------------------------- 23 Li 1 -6.969313584121964e-02 -6.969313584802517e-02 6.80553e-12 2.09437e-11 2 -3.043037869013858e-01 -3.043037868876545e-01 1.37312e-11 1.06550e-11 3 2.176321293317666e-01 2.176321293333752e-01 1.60857e-12 3.88961e-11 ----------------------------------------------------------------------------------------------------- 24 Li 1 -5.387213289943427e-01 -5.387213289905045e-01 3.83815e-12 1.67537e-11 2 -4.470974254171104e-01 -4.470974254166399e-01 4.70457e-13 7.07597e-11 3 4.680218124928271e-01 4.680218124709609e-01 2.18662e-11 3.71732e-11 ----------------------------------------------------------------------------------------------------- 25 Li 1 -3.303020650288314e-01 -3.303020650201869e-01 8.64447e-12 1.14232e-10 2 -7.327768291059609e-01 -7.327768291024029e-01 3.55793e-12 5.74596e-11 3 5.053849275896335e-02 5.053849275087216e-02 8.09119e-12 1.43686e-10 ----------------------------------------------------------------------------------------------------- 26 Li 1 7.137089576777313e-01 7.137089576818224e-01 4.09106e-12 1.61615e-10 2 3.741380671401156e-01 3.741380671424346e-01 2.31898e-12 3.06058e-10 * 3 4.950383955306952e-01 4.950383955348397e-01 4.14457e-12 6.20535e-11 ----------------------------------------------------------------------------------------------------- 27 Li 1 4.238302123651140e-02 4.238302125572149e-02 1.92101e-11 1.89881e-10 2 5.901584182976936e-01 5.901584182927641e-01 4.92950e-12 2.07218e-11 3 -3.443387028263975e-02 -3.443387029853511e-02 1.58954e-11 5.35205e-11 ----------------------------------------------------------------------------------------------------- 28 Li 1 1.123717773526797e-02 1.123717773225633e-02 3.01164e-12 6.95448e-11 2 1.320529445094292e-01 1.320529444983061e-01 1.11232e-11 7.40490e-11 3 3.413553319565744e-01 3.413553319589879e-01 2.41346e-12 8.38656e-11 ----------------------------------------------------------------------------------------------------- 29 Li 1 -1.028636518770295e+00 -1.028636518772898e+00 2.60325e-12 4.38611e-11 2 -8.227878234785577e-01 -8.227878234901554e-01 1.15977e-11 3.70292e-11 3 -1.309794033217662e-01 -1.309794033163073e-01 5.45894e-12 5.07329e-11 ----------------------------------------------------------------------------------------------------- 30 Li 1 4.476699676875733e-01 4.476699676940806e-01 6.50724e-12 1.60736e-10 2 7.111369908047247e-01 7.111369908174557e-01 1.27310e-11 6.05647e-11 3 1.408929348646041e-01 1.408929348730575e-01 8.45349e-12 5.68293e-11 ----------------------------------------------------------------------------------------------------- 31 Li 1 2.739635556556798e-01 2.739635556565601e-01 8.80296e-13 7.47257e-11 2 2.281310299376912e-01 2.281310299420619e-01 4.37067e-12 9.70080e-12 3 2.282358738730455e-01 2.282358738686723e-01 4.37322e-12 1.47266e-10 ----------------------------------------------------------------------------------------------------- 32 Li 1 -2.243808774328474e-01 -2.243808774334932e-01 6.45789e-13 4.06374e-11 2 -1.649432824784629e-01 -1.649432824800784e-01 1.61554e-12 4.14301e-11 3 -1.265844249130542e-01 -1.265844249132554e-01 2.01200e-13 5.13747e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 4.61620e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Na | a0 = 5.49900627136 | (Configuration in file "config-Na.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Na 1 1.206512312513111e-01 1.206512312533335e-01 2.02245e-12 1.14817e-11 2 1.084843574504425e-01 1.084843574518913e-01 1.44876e-12 1.02180e-11 3 8.441738306525640e-02 8.441738306835182e-02 3.09543e-12 1.34669e-11 ----------------------------------------------------------------------------------------------------- 2 Na 1 -2.748186961489228e-01 -2.748186961528139e-01 3.89111e-12 1.60757e-11 2 -8.342105181671908e-02 -8.342105181934609e-02 2.62701e-12 1.85542e-11 3 -5.379428699332528e-01 -5.379428699334242e-01 1.71418e-13 7.85494e-12 ----------------------------------------------------------------------------------------------------- 3 Na 1 5.929099052235073e-01 5.929099052278090e-01 4.30167e-12 2.10437e-10 * 2 -3.810500508204476e-01 -3.810500508207742e-01 3.26628e-13 2.27281e-11 3 -1.394131954780794e-01 -1.394131954862732e-01 8.19375e-12 2.31535e-11 ----------------------------------------------------------------------------------------------------- 4 Na 1 -4.423634437548644e-01 -4.423634437486338e-01 6.23057e-12 2.74346e-10 * 2 5.573568229395591e-01 5.573568229421462e-01 2.58704e-12 3.45943e-11 3 -3.932195681246248e-01 -3.932195681256866e-01 1.06182e-12 2.10021e-11 ----------------------------------------------------------------------------------------------------- 5 Na 1 1.347550767600731e-01 1.347550767558381e-01 4.23506e-12 6.68424e-12 2 -1.996054896409548e-01 -1.996054896466087e-01 5.65395e-12 4.99315e-11 3 -4.139186497056166e-02 -4.139186497271818e-02 2.15652e-12 1.00792e-11 ----------------------------------------------------------------------------------------------------- 6 Na 1 -5.506982763465690e-02 -5.506982763232074e-02 2.33616e-12 1.37131e-11 2 7.588389960115752e-03 7.588389954733876e-03 5.38188e-12 4.01944e-11 3 6.132942726447298e-02 6.132942726302157e-02 1.45141e-12 1.00025e-11 ----------------------------------------------------------------------------------------------------- 7 Na 1 1.981672221306718e-01 1.981672221235983e-01 7.07345e-12 1.12848e-11 2 -1.149729467647453e-01 -1.149729467605762e-01 4.16910e-12 2.24220e-11 3 -2.379282866478081e-01 -2.379282866488517e-01 1.04367e-12 8.48460e-12 ----------------------------------------------------------------------------------------------------- 8 Na 1 1.871565464524438e-01 1.871565464472294e-01 5.21441e-12 9.22121e-12 2 4.478538828127333e-01 4.478538828169433e-01 4.21008e-12 1.30503e-10 3 1.313611860663123e-01 1.313611860611816e-01 5.13073e-12 1.54094e-11 ----------------------------------------------------------------------------------------------------- 9 Na 1 -2.785075431871090e-01 -2.785075431916185e-01 4.50945e-12 3.13475e-11 2 -3.024833336542837e-01 -3.024833336534784e-01 8.05300e-13 1.80804e-11 3 7.499689401621182e-02 7.499689402139628e-02 5.18446e-12 4.05345e-11 ----------------------------------------------------------------------------------------------------- 10 Na 1 2.883095320694470e-01 2.883095320624882e-01 6.95888e-12 4.70335e-12 2 3.820558574393152e-01 3.820558574391828e-01 1.32450e-13 7.60753e-12 3 -1.041446342293754e-01 -1.041446342266452e-01 2.73025e-12 4.10016e-11 ----------------------------------------------------------------------------------------------------- 11 Na 1 -7.149613118859194e-02 -7.149613118354602e-02 5.04592e-12 3.77097e-11 2 2.247151787353779e-01 2.247151787282805e-01 7.09743e-12 4.90312e-11 3 7.033638067409866e-01 7.033638067413672e-01 3.80584e-13 3.22162e-11 ----------------------------------------------------------------------------------------------------- 12 Na 1 1.397023979350644e-02 1.397023979093629e-02 2.57015e-12 6.91304e-11 2 3.661153708671156e-01 3.661153708659526e-01 1.16301e-12 1.64513e-10 * 3 -3.721878363920283e-01 -3.721878363935368e-01 1.50852e-12 1.34776e-11 ----------------------------------------------------------------------------------------------------- 13 Na 1 -3.214165965607313e-01 -3.214165965520187e-01 8.71264e-12 4.07767e-11 2 -1.791550201479801e-01 -1.791550201486068e-01 6.26638e-13 1.72876e-10 * 3 -2.446425467754423e-01 -2.446425467775841e-01 2.14184e-12 1.60613e-11 ----------------------------------------------------------------------------------------------------- 14 Na 1 2.133545020912000e-01 2.133545020993308e-01 8.13080e-12 1.46756e-11 2 1.911566812056968e-01 1.911566812074117e-01 1.71485e-12 3.14746e-11 3 -1.680026146139447e-01 -1.680026146138978e-01 4.68792e-14 5.44326e-11 ----------------------------------------------------------------------------------------------------- 15 Na 1 8.840362320690619e-02 8.840362320699030e-02 8.41133e-14 2.14185e-10 * 2 -1.883323710408869e-02 -1.883323710739778e-02 3.30909e-12 2.21358e-11 3 3.012153478524959e-01 3.012153478476411e-01 4.85473e-12 1.92006e-11 ----------------------------------------------------------------------------------------------------- 16 Na 1 -5.113550960352118e-01 -5.113550960369183e-01 1.70652e-12 2.57148e-11 2 -2.191397089537344e-02 -2.191397089324695e-02 2.12649e-12 1.77157e-11 3 7.798436846601982e-02 7.798436846318951e-02 2.83031e-12 5.22083e-11 ----------------------------------------------------------------------------------------------------- 17 Na 1 -2.886250304372667e-01 -2.886250304373412e-01 7.44960e-14 2.08300e-11 2 -2.672045010737822e-01 -2.672045010627151e-01 1.10671e-11 7.29676e-11 3 4.155012920820657e-01 4.155012920811827e-01 8.82905e-13 8.85392e-12 ----------------------------------------------------------------------------------------------------- 18 Na 1 5.832508036455224e-01 5.832508036535693e-01 8.04690e-12 1.35478e-11 2 1.437953862597970e-01 1.437953862619350e-01 2.13798e-12 5.71544e-11 3 -2.816496737948008e-01 -2.816496738042802e-01 9.47942e-12 2.03754e-12 ----------------------------------------------------------------------------------------------------- 19 Na 1 8.252134281052598e-04 8.252134223045358e-04 5.80072e-12 8.45643e-12 2 -1.611099417721466e-01 -1.611099417754356e-01 3.28901e-12 2.28764e-11 3 -9.171236331240276e-02 -9.171236330501752e-02 7.38525e-12 3.58713e-11 ----------------------------------------------------------------------------------------------------- 20 Na 1 -1.979614990251667e-01 -1.979614990248487e-01 3.17940e-13 8.08545e-11 2 1.124967948561061e-01 1.124967948576579e-01 1.55177e-12 3.31392e-11 3 1.212157986139941e-01 1.212157986155093e-01 1.51515e-12 4.82475e-11 ----------------------------------------------------------------------------------------------------- 21 Na 1 -5.076992240764189e-01 -5.076992240737553e-01 2.66354e-12 6.31561e-12 2 -2.834024215273074e-01 -2.834024215293137e-01 2.00628e-12 2.50138e-11 3 3.056430994717642e-01 3.056430994734143e-01 1.65018e-12 1.89316e-11 ----------------------------------------------------------------------------------------------------- 22 Na 1 -2.786604835232080e-02 -2.786604835417554e-02 1.85474e-12 6.18975e-11 2 2.638459626656778e-03 2.638459623138879e-03 3.51790e-12 2.90742e-11 3 2.120217325401157e-01 2.120217325411945e-01 1.07875e-12 6.48377e-11 ----------------------------------------------------------------------------------------------------- 23 Na 1 1.009490567458341e-01 1.009490567537393e-01 7.90522e-12 1.97380e-11 2 -1.024901013658820e-02 -1.024901014496493e-02 8.37672e-12 5.45543e-11 3 -4.784719090379157e-03 -4.784719091997438e-03 1.61828e-12 1.75890e-11 ----------------------------------------------------------------------------------------------------- 24 Na 1 3.230159443538702e-02 3.230159443967814e-02 4.29112e-12 7.59346e-10 * 2 2.923601744261869e-01 2.923601744255410e-01 6.45872e-13 8.64586e-12 3 -5.212167384277155e-03 -5.212167383342875e-03 9.34280e-13 1.80571e-11 ----------------------------------------------------------------------------------------------------- 25 Na 1 6.515490371902330e-02 6.515490372064223e-02 1.61893e-12 1.43828e-11 2 -4.237074735528426e-01 -4.237074735494509e-01 3.39173e-12 4.20755e-11 3 3.793650658716280e-01 3.793650658731006e-01 1.47260e-12 1.60917e-11 ----------------------------------------------------------------------------------------------------- 26 Na 1 1.730204239696260e-01 1.730204239726157e-01 2.98972e-12 2.23422e-11 2 9.955771439192569e-02 9.955771439970786e-02 7.78216e-12 9.24444e-12 3 -4.194753190192215e-01 -4.194753190115665e-01 7.65504e-12 2.96015e-11 ----------------------------------------------------------------------------------------------------- 27 Na 1 9.341633418881483e-02 9.341633418317798e-02 5.63685e-12 7.04502e-11 2 -1.943548916883401e-01 -1.943548916891460e-01 8.05855e-13 1.98252e-11 3 1.595317760346229e-01 1.595317760365057e-01 1.88280e-12 2.29953e-11 ----------------------------------------------------------------------------------------------------- 28 Na 1 -2.568989776585778e-01 -2.568989776736876e-01 1.51098e-11 2.77222e-11 2 1.014881487790109e-01 1.014881487932181e-01 1.42071e-11 5.42837e-10 * 3 1.078163565516119e-01 1.078163565460369e-01 5.57498e-12 3.91169e-10 * ----------------------------------------------------------------------------------------------------- 29 Na 1 2.246226272671876e-02 2.246226265028516e-02 7.64336e-11 2.05927e-10 * 2 -4.313002953622871e-01 -4.313002953601832e-01 2.10387e-12 6.14822e-11 3 -4.486504686374600e-01 -4.486504686374483e-01 1.17129e-14 1.81368e-11 ----------------------------------------------------------------------------------------------------- 30 Na 1 2.384680300735316e-01 2.384680300843540e-01 1.08223e-11 2.90982e-11 2 -4.984712451226398e-02 -4.984712450386815e-02 8.39583e-12 4.63240e-11 3 1.711807728314274e-02 1.711807728157121e-02 1.57153e-12 5.72332e-10 * ----------------------------------------------------------------------------------------------------- 31 Na 1 1.841936095246392e-01 1.841936095257601e-01 1.12088e-12 1.07158e-11 2 -4.631028542053310e-02 -4.631028542059062e-02 5.75165e-14 2.28244e-11 3 1.572560419809426e-01 1.572560419774023e-01 3.54039e-12 2.82099e-11 ----------------------------------------------------------------------------------------------------- 32 Na 1 -9.764199737643037e-02 -9.764199738167763e-02 5.24726e-12 4.73280e-11 2 1.312578261406448e-01 1.312578261445162e-01 3.87146e-12 2.82706e-11 3 1.802204745020151e-01 1.802204745108915e-01 8.87648e-12 5.28625e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 7.02936e-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 = Rb | a0 = 6.98469829559 | (Configuration in file "config-Rb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rb 1 -3.775313044285312e+01 -3.775313044308684e+01 2.33719e-10 9.31117e-10 2 -5.434726994372664e+01 -5.434726994480971e+01 1.08307e-09 2.14644e-09 3 -4.021037266067072e+01 -4.021037266023979e+01 4.30930e-10 2.71839e-09 ----------------------------------------------------------------------------------------------------- 2 Rb 1 7.155841732364760e+01 7.155841732333920e+01 3.08404e-10 5.13714e-09 2 -1.204647997371249e+02 -1.204647997365598e+02 5.65052e-10 1.82722e-09 3 -1.822876520618465e+02 -1.822876520628756e+02 1.02906e-09 3.17416e-09 ----------------------------------------------------------------------------------------------------- 3 Rb 1 -4.411514499221275e+01 -4.411514499143782e+01 7.74925e-10 6.86592e-09 2 -9.324270434326456e+01 -9.324270434338850e+01 1.23933e-10 2.59622e-09 3 -3.795387046447765e+01 -3.795387046340347e+01 1.07418e-09 3.90247e-09 ----------------------------------------------------------------------------------------------------- 4 Rb 1 -1.627708817363574e+02 -1.627708817367753e+02 4.17970e-10 2.21544e-09 2 -1.134946649416743e+02 -1.134946649414155e+02 2.58723e-10 1.42556e-09 3 6.727868877890958e+01 6.727868877862693e+01 2.82654e-10 4.81745e-09 ----------------------------------------------------------------------------------------------------- 5 Rb 1 -2.674149053815370e+01 -2.674149053820411e+01 5.04166e-11 2.74374e-09 2 -9.094020691478477e+01 -9.094020691537064e+01 5.85871e-10 4.01782e-09 3 -8.781714838709972e+01 -8.781714838781892e+01 7.19197e-10 2.44751e-09 ----------------------------------------------------------------------------------------------------- 6 Rb 1 1.038856480781968e+02 1.038856480790108e+02 8.13955e-10 4.44817e-09 2 1.933487167967445e+00 1.933487167946708e+00 2.07363e-11 3.64119e-09 3 -7.764132951876664e+01 -7.764132951868052e+01 8.61178e-11 5.99742e-09 ----------------------------------------------------------------------------------------------------- 7 Rb 1 9.626477070855260e+01 9.626477070872214e+01 1.69535e-10 3.29439e-09 2 -8.689307029028602e+01 -8.689307029158356e+01 1.29754e-09 4.60166e-09 3 -3.257570985402467e+01 -3.257570985311862e+01 9.06041e-10 4.22571e-09 ----------------------------------------------------------------------------------------------------- 8 Rb 1 2.437046020518560e+01 2.437046020535112e+01 1.65521e-10 4.38359e-09 2 -8.132451628747647e+01 -8.132451628537721e+01 2.09926e-09 9.47945e-09 3 4.951119712023643e+01 4.951119712160936e+01 1.37292e-09 3.79209e-09 ----------------------------------------------------------------------------------------------------- 9 Rb 1 -1.756173861041086e+02 -1.756173861038471e+02 2.61508e-10 5.72371e-09 2 1.167893401453403e+02 1.167893401452643e+02 7.60139e-11 4.20938e-09 3 -1.714113704112931e+02 -1.714113704116681e+02 3.74996e-10 3.23877e-09 ----------------------------------------------------------------------------------------------------- 10 Rb 1 -6.676191147220463e+00 -6.676191147242363e+00 2.18998e-11 4.69493e-09 2 7.491409913725572e+01 7.491409913730828e+01 5.25660e-11 2.01665e-09 3 -8.766737250170137e+01 -8.766737250168924e+01 1.21219e-11 4.01492e-09 ----------------------------------------------------------------------------------------------------- 11 Rb 1 8.283678452154288e+01 8.283678452406923e+01 2.52635e-09 3.16187e-09 2 1.027673135929465e+02 1.027673135927178e+02 2.28667e-10 1.60777e-09 3 6.884338175548662e+01 6.884338175599325e+01 5.06631e-10 1.98362e-09 ----------------------------------------------------------------------------------------------------- 12 Rb 1 -8.230905215612118e+01 -8.230905215632227e+01 2.01084e-10 3.43191e-09 2 6.597845797930934e+01 6.597845797919099e+01 1.18348e-10 3.31612e-09 3 6.255518772905107e+00 6.255518771969768e+00 9.35339e-10 6.54390e-10 ----------------------------------------------------------------------------------------------------- 13 Rb 1 1.578392909665586e+01 1.578392909665518e+01 6.76792e-13 2.10998e-09 2 6.684263418249415e+01 6.684263418281772e+01 3.23567e-10 2.33604e-09 3 -1.535684870200737e+02 -1.535684870200531e+02 2.06342e-11 6.78114e-10 ----------------------------------------------------------------------------------------------------- 14 Rb 1 4.464469137549653e+01 4.464469137584639e+01 3.49864e-10 7.63117e-09 2 4.271953304242425e+01 4.271953304261303e+01 1.88777e-10 1.90752e-09 3 -4.427663913178087e+01 -4.427663913181645e+01 3.55769e-11 1.61208e-09 ----------------------------------------------------------------------------------------------------- 15 Rb 1 1.335851927991989e+02 1.335851927984980e+02 7.00993e-10 3.54930e-10 2 -9.086451901457355e+00 -9.086451901357892e+00 9.94635e-11 2.25795e-09 3 -4.744896123011829e+01 -4.744896123018687e+01 6.85887e-11 1.04101e-08 ----------------------------------------------------------------------------------------------------- 16 Rb 1 8.005137954413607e+00 8.005137954536819e+00 1.23212e-10 4.64946e-09 2 1.028216426910995e+02 1.028216426884617e+02 2.63789e-09 4.34457e-09 3 2.482830934461175e+01 2.482830934457656e+01 3.51896e-11 9.63135e-09 ----------------------------------------------------------------------------------------------------- 17 Rb 1 -1.298591710429575e+02 -1.298591710430146e+02 5.70992e-11 1.16154e-08 2 -1.107253121439562e+02 -1.107253121430836e+02 8.72618e-10 7.57717e-09 3 -9.174895078966949e+01 -9.174895079039887e+01 7.29372e-10 5.40423e-09 ----------------------------------------------------------------------------------------------------- 18 Rb 1 4.828171341313062e+01 4.828171341047059e+01 2.66003e-09 5.71178e-09 2 -2.437852199830416e+01 -2.437852199840691e+01 1.02759e-10 4.34847e-09 3 -3.794050022560668e+01 -3.794050022611370e+01 5.07015e-10 1.25043e-08 ----------------------------------------------------------------------------------------------------- 19 Rb 1 6.665395997320562e+01 6.665395997379440e+01 5.88784e-10 2.13578e-09 2 -1.177500465371444e+02 -1.177500465370674e+02 7.69376e-11 5.79215e-09 3 1.444051373870872e+02 1.444051373868965e+02 1.90681e-10 4.82743e-09 ----------------------------------------------------------------------------------------------------- 20 Rb 1 -1.184822562370592e+02 -1.184822562368855e+02 1.73728e-10 4.63046e-09 2 4.469259105939278e+01 4.469259105921853e+01 1.74246e-10 5.49029e-10 3 1.049079395561861e+02 1.049079395567400e+02 5.53953e-10 1.01585e-09 ----------------------------------------------------------------------------------------------------- 21 Rb 1 -1.630373390067223e+01 -1.630373390037327e+01 2.98964e-10 4.80913e-09 2 -8.466976993594984e+01 -8.466976993813958e+01 2.18974e-09 8.88326e-09 3 4.385866493605950e+01 4.385866493604118e+01 1.83178e-11 3.04026e-09 ----------------------------------------------------------------------------------------------------- 22 Rb 1 1.166677651585349e+02 1.166677651584501e+02 8.48388e-11 2.66920e-09 2 1.290300893905950e+01 1.290300893922124e+01 1.61736e-10 3.33121e-09 3 -1.718148308684421e+01 -1.718148308758543e+01 7.41217e-10 1.75354e-09 ----------------------------------------------------------------------------------------------------- 23 Rb 1 7.543750462640584e+01 7.543750462700926e+01 6.03421e-10 9.83012e-09 2 -8.408812351334723e+01 -8.408812351302279e+01 3.24434e-10 4.55759e-09 3 6.642076294249489e+01 6.642076294279508e+01 3.00190e-10 1.55723e-09 ----------------------------------------------------------------------------------------------------- 24 Rb 1 -2.908131430396278e+01 -2.908131430335539e+01 6.07390e-10 5.45714e-09 2 1.947253076245404e+01 1.947253076283474e+01 3.80702e-10 1.04823e-07 * 3 1.132750396399817e+02 1.132750396396983e+02 2.83379e-10 6.00414e-09 ----------------------------------------------------------------------------------------------------- 25 Rb 1 -1.722906211177709e+02 -1.722906211170408e+02 7.30097e-10 7.82188e-09 2 1.022986221552143e+01 1.022986221618382e+01 6.62393e-10 5.49093e-09 3 7.145086316814138e+00 7.145086318017824e+00 1.20369e-09 5.13375e-09 ----------------------------------------------------------------------------------------------------- 26 Rb 1 5.297597917687410e+01 5.297597917719115e+01 3.17051e-10 1.15445e-08 2 1.381253599183110e+02 1.381253599182374e+02 7.35554e-11 2.85903e-09 3 -1.937121052154033e+01 -1.937121052185886e+01 3.18526e-10 4.80688e-09 ----------------------------------------------------------------------------------------------------- 27 Rb 1 5.006340219916919e+01 5.006340219964453e+01 4.75339e-10 9.70171e-09 2 3.115593502625352e+01 3.115593502598618e+01 2.67335e-10 8.34651e-09 3 1.651116099726638e+02 1.651116099738685e+02 1.20463e-09 4.74131e-09 ----------------------------------------------------------------------------------------------------- 28 Rb 1 -6.751487637518721e+01 -6.751487637485936e+01 3.27859e-10 2.57738e-09 2 5.178467376400136e+01 5.178467376382407e+01 1.77288e-10 1.66757e-10 3 6.398814854670008e+01 6.398814854722558e+01 5.25503e-10 2.99024e-09 ----------------------------------------------------------------------------------------------------- 29 Rb 1 -4.916780466308101e+01 -4.916780466247637e+01 6.04643e-10 6.17624e-09 2 2.789089888745034e+01 2.789089888662478e+01 8.25565e-10 4.66583e-09 3 6.111819158022213e+01 6.111819158009315e+01 1.28985e-10 4.09560e-09 ----------------------------------------------------------------------------------------------------- 30 Rb 1 7.709294013104549e+01 7.709294013240383e+01 1.35833e-09 8.87067e-09 2 9.698781505440708e+01 9.698781505521075e+01 8.03666e-10 6.60293e-09 3 2.801952622167085e+01 2.801952622223713e+01 5.66271e-10 1.02722e-09 ----------------------------------------------------------------------------------------------------- 31 Rb 1 6.417597946709118e+01 6.417597946670155e+01 3.89633e-10 7.37579e-09 2 1.241606802873487e+01 1.241606803118623e+01 2.45136e-09 5.96237e-09 3 7.045022420748145e+01 7.045022420846850e+01 9.87043e-10 7.30708e-09 ----------------------------------------------------------------------------------------------------- 32 Rb 1 -1.360122145062948e+01 -1.360122145075228e+01 1.22800e-10 2.93254e-09 2 5.098020689407343e+01 5.098020689427860e+01 2.05169e-10 4.61176e-09 3 4.368363078600272e+01 4.368363078603824e+01 3.55200e-11 3.37686e-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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 1.97434e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb | a0 = 5.53005775768 | (Configuration in file "config-BrClCsFIKLiNaRb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 I 1 1.223137830355486e-01 1.223137830382086e-01 2.65991e-12 4.97864e-11 2 7.529963455488099e-01 7.529963455508427e-01 2.03282e-12 3.52377e-11 3 1.355713842020459e-01 1.355713842028458e-01 7.99916e-13 9.95870e-12 ----------------------------------------------------------------------------------------------------- 2 Na 1 -5.028346606787951e-02 -5.028346607005204e-02 2.17253e-12 3.13554e-11 2 3.832018789199180e-01 3.832018789219270e-01 2.00895e-12 3.71496e-11 3 1.220433095731207e-01 1.220433095733695e-01 2.48815e-13 1.92691e-11 ----------------------------------------------------------------------------------------------------- 3 F 1 3.827608160523378e-01 3.827608160559228e-01 3.58502e-12 3.76632e-11 2 3.536125519883682e-02 3.536125519761744e-02 1.21938e-12 8.40800e-12 3 3.272118738547114e-01 3.272118738602917e-01 5.58031e-12 1.26014e-11 ----------------------------------------------------------------------------------------------------- 4 Cs 1 8.462523691731417e-01 8.462523691706195e-01 2.52220e-12 3.90633e-11 2 -1.247559015705020e-01 -1.247559015610278e-01 9.47424e-12 6.02966e-11 3 1.953898279969007e+00 1.953898279974790e+00 5.78226e-12 1.09976e-10 ----------------------------------------------------------------------------------------------------- 5 Li 1 1.977032988601917e-01 1.977032988603651e-01 1.73417e-13 1.70946e-11 2 -9.397656347126805e-02 -9.397656347184506e-02 5.77011e-13 3.40679e-11 3 2.136927747913277e-01 2.136927747925980e-01 1.27034e-12 1.36906e-11 ----------------------------------------------------------------------------------------------------- 6 F 1 3.277629704937296e-01 3.277629704942261e-01 4.96492e-13 8.61968e-11 2 -8.929642548836139e-01 -8.929642548687082e-01 1.49056e-11 1.52259e-11 3 -3.093413950990785e-02 -3.093413950562469e-02 4.28316e-12 3.78736e-11 ----------------------------------------------------------------------------------------------------- 7 Cs 1 -1.921541333813871e-01 -1.921541333909487e-01 9.56155e-12 2.94836e-11 2 6.494559952702715e-01 6.494559952680805e-01 2.19103e-12 3.26206e-11 3 -7.750409085729555e-01 -7.750409085778771e-01 4.92162e-12 1.05917e-11 ----------------------------------------------------------------------------------------------------- 8 Cl 1 -1.807323729574275e+00 -1.807323729576477e+00 2.20135e-12 7.53069e-11 2 -1.706577583246579e+00 -1.706577583244742e+00 1.83742e-12 2.97991e-10 * 3 -4.066373323546220e-01 -4.066373323574801e-01 2.85810e-12 5.48539e-12 ----------------------------------------------------------------------------------------------------- 9 I 1 -1.886461017830046e+00 -1.886461017832002e+00 1.95577e-12 3.50766e-11 2 -1.720037734938638e+00 -1.720037734940478e+00 1.84053e-12 4.06812e-11 3 -6.357480395380020e-01 -6.357480395378167e-01 1.85296e-13 1.04453e-10 ----------------------------------------------------------------------------------------------------- 10 Br 1 1.411079562907428e+00 1.411079562906932e+00 4.96270e-13 2.57494e-11 2 2.860668585037855e+00 2.860668585054603e+00 1.67475e-11 7.53820e-10 * 3 6.636748960439378e-01 6.636748960418458e-01 2.09199e-12 6.10771e-11 ----------------------------------------------------------------------------------------------------- 11 F 1 5.360863526843460e-02 5.360863526956166e-02 1.12706e-12 9.42907e-11 2 7.286120510053722e-02 7.286120509367222e-02 6.86499e-12 4.73434e-12 3 1.048571233076718e+00 1.048571233080906e+00 4.18843e-12 2.53497e-11 ----------------------------------------------------------------------------------------------------- 12 K 1 3.153192460315105e-01 3.153192460335522e-01 2.04176e-12 5.02832e-11 2 -1.101387407618660e+00 -1.101387407614494e+00 4.16667e-12 3.09888e-10 * 3 -1.384289244034280e+00 -1.384289244038736e+00 4.45555e-12 6.00340e-11 ----------------------------------------------------------------------------------------------------- 13 Cl 1 -1.199587577557137e+00 -1.199587577559908e+00 2.77045e-12 3.81606e-12 2 7.732300754572379e-01 7.732300754568573e-01 3.80584e-13 6.15332e-11 3 -1.532279613850860e+00 -1.532279613848799e+00 2.06080e-12 1.05720e-11 ----------------------------------------------------------------------------------------------------- 14 Na 1 -4.322851714537274e-02 -4.322851714670926e-02 1.33653e-12 2.08560e-11 2 -7.248429180676252e-01 -7.248429180677528e-01 1.27565e-13 1.29338e-11 3 8.710342512265018e-02 8.710342511770768e-02 4.94250e-12 2.77058e-12 ----------------------------------------------------------------------------------------------------- 15 Br 1 1.787397832985179e+00 1.787397832950907e+00 3.42726e-11 4.79961e-11 2 2.222595838454856e+00 2.222595838457182e+00 2.32570e-12 3.34409e-10 * 3 1.220121844608641e+00 1.220121844597476e+00 1.11655e-11 1.16739e-10 ----------------------------------------------------------------------------------------------------- 16 Rb 1 -1.950002822941093e-01 -1.950002822985384e-01 4.42912e-12 2.33912e-11 2 -3.494954621696833e-01 -3.494954621721413e-01 2.45798e-12 4.02655e-11 3 -1.141009103957946e+00 -1.141009103976473e+00 1.85276e-11 2.29488e-11 ----------------------------------------------------------------------------------------------------- 17 Li 1 2.802014484771034e-01 2.802014484761489e-01 9.54514e-13 1.30178e-11 2 -6.649049253815623e-02 -6.649049254631832e-02 8.16210e-12 1.36499e-11 3 -4.614980176124717e-01 -4.614980176129735e-01 5.01765e-13 2.47323e-11 ----------------------------------------------------------------------------------------------------- 18 Cl 1 -2.238210370852126e-01 -2.238210370847009e-01 5.11702e-13 9.10708e-11 2 -1.164199532632333e+00 -1.164199532635680e+00 3.34666e-12 3.66438e-11 3 8.067639113016239e-01 8.067639113116537e-01 1.00298e-11 3.62238e-11 ----------------------------------------------------------------------------------------------------- 19 Na 1 4.897227199231292e-01 4.897227199271070e-01 3.97782e-12 7.00306e-12 2 -4.388340984060370e-01 -4.388340984072350e-01 1.19799e-12 7.23755e-11 3 -1.061459368196694e-01 -1.061459368181724e-01 1.49700e-12 7.20645e-11 ----------------------------------------------------------------------------------------------------- 20 K 1 2.685558164968850e-01 2.685558165002588e-01 3.37375e-12 3.15292e-11 2 1.692870428698677e+00 1.692870428701371e+00 2.69385e-12 1.21578e-11 3 -5.111519576857818e-01 -5.111519576823298e-01 3.45202e-12 3.76422e-11 ----------------------------------------------------------------------------------------------------- 21 Cs 1 -2.325083588846514e+00 -2.325083588840537e+00 5.97611e-12 1.40967e-11 2 9.152061109548437e-01 9.152061109610360e-01 6.19227e-12 2.05510e-11 3 -2.334935219562453e+00 -2.334935219548889e+00 1.35647e-11 5.29858e-10 * ----------------------------------------------------------------------------------------------------- 22 I 1 4.526842780505439e-01 4.526842780339784e-01 1.65655e-11 9.06423e-11 2 -1.631452570351952e+00 -1.631452570330374e+00 2.15779e-11 6.61566e-11 3 9.529906274619662e-01 9.529906274581805e-01 3.78564e-12 1.05113e-10 ----------------------------------------------------------------------------------------------------- 23 Rb 1 1.471704938961716e+00 1.471704938958796e+00 2.91944e-12 7.27729e-12 2 1.648225459083421e-01 1.648225459367623e-01 2.84201e-11 9.49697e-10 * 3 9.234913891665119e-01 9.234913891763786e-01 9.86677e-12 6.71446e-11 ----------------------------------------------------------------------------------------------------- 24 Li 1 -1.756308687158221e-01 -1.756308687119527e-01 3.86940e-12 7.43672e-11 2 5.538166706231006e-01 5.538166706231062e-01 5.66214e-15 2.39543e-11 3 -3.955408796370899e-03 -3.955408799673458e-03 3.30256e-12 2.61827e-11 ----------------------------------------------------------------------------------------------------- 25 F 1 -1.226201483795734e-01 -1.226201483835629e-01 3.98950e-12 7.36033e-12 2 -3.720402977970187e-01 -3.720402978129045e-01 1.58858e-11 6.85457e-12 3 -1.097091823023446e+00 -1.097091823023213e+00 2.32925e-13 5.82363e-11 ----------------------------------------------------------------------------------------------------- 26 K 1 -8.738008475494271e-01 -8.738008475351666e-01 1.42605e-11 7.23106e-11 2 -5.223918363207196e-01 -5.223918363226057e-01 1.88605e-12 2.63112e-11 3 8.753034602753249e-01 8.753034603021993e-01 2.68744e-11 2.10399e-11 ----------------------------------------------------------------------------------------------------- 27 Cl 1 1.500789311875025e+00 1.500789311874591e+00 4.33875e-13 4.53808e-11 2 1.886641346144680e-02 1.886641346559026e-02 4.14345e-12 2.68734e-11 3 -3.438202319387031e-01 -3.438202319328216e-01 5.88152e-12 3.64405e-11 ----------------------------------------------------------------------------------------------------- 28 I 1 -2.753808151339486e-01 -2.753808151919643e-01 5.80158e-11 9.61282e-10 * 2 9.265044918086319e-01 9.265044918149933e-01 6.36136e-12 2.82743e-11 3 1.852600781515424e-02 1.852600782117481e-02 6.02057e-12 5.36879e-10 * ----------------------------------------------------------------------------------------------------- 29 Cs 1 5.370611823088285e-01 5.370611823239836e-01 1.51551e-11 8.55036e-11 2 -2.900039765248426e+00 -2.900039765253245e+00 4.81881e-12 4.89881e-10 * 3 -6.875767624924354e-01 -6.875767624939407e-01 1.50535e-12 5.96679e-10 * ----------------------------------------------------------------------------------------------------- 30 Br 1 -1.244319940041068e+00 -1.244319940044889e+00 3.82139e-12 5.98357e-11 2 7.700838344551528e-01 7.700838344468655e-01 8.28737e-12 1.33361e-10 3 -2.164561463855519e-01 -2.164561464042559e-01 1.87040e-11 6.85946e-10 * ----------------------------------------------------------------------------------------------------- 31 Br 1 -9.731602506720147e-01 -9.731602506644909e-01 7.52387e-12 1.01329e-11 2 9.154080454905457e-01 9.154080454917969e-01 1.25122e-12 2.32981e-10 3 1.507351668084870e+00 1.507351668065973e+00 1.88973e-11 4.74281e-11 ----------------------------------------------------------------------------------------------------- 32 Rb 1 1.142938009373056e+00 1.142938009373123e+00 6.72795e-14 5.11978e-10 * 2 1.015366988721503e-01 1.015366988805127e-01 8.36242e-12 4.71209e-11 3 8.122538007878464e-01 8.122538008144565e-01 2.66102e-11 1.00371e-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 = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 8.34948e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.02936e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 7.02936e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.