!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_BonnyTerentyev_2014EAM1_W__MO_292520929154_000 Supported species : H He W random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = H | a0 = 4.375 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.417769099403160e+00 -1.417769099407998e+00 4.83857e-12 4.20988e-11 2 -2.098885977517978e+00 -2.098885977504106e+00 1.38725e-11 8.78719e-12 3 -1.853518259360101e+00 -1.853518259350172e+00 9.92917e-12 5.77824e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -5.458468454588831e-01 -5.458468454794743e-01 2.05912e-11 2.73879e-11 2 -3.568793601143566e-01 -3.568793601160645e-01 1.70791e-12 7.28440e-11 3 -2.855672343571062e+00 -2.855672343565876e+00 5.18607e-12 3.67302e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 1.610688602644680e-01 1.610688602749314e-01 1.04634e-11 4.61001e-11 2 -2.148307166433753e+00 -2.148307166437345e+00 3.59179e-12 3.99805e-11 3 -2.333421251912462e-01 -2.333421252061031e-01 1.48569e-11 1.06837e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 -2.281193612607184e+00 -2.281193612607486e+00 3.01981e-13 1.26485e-11 2 6.481625464446691e-01 6.481625464327720e-01 1.18970e-11 8.81502e-11 3 7.361068184871652e-01 7.361068184873965e-01 2.31259e-13 2.48654e-11 ----------------------------------------------------------------------------------------------------- 5 H 1 2.107773448613167e-01 2.107773448612877e-01 2.90601e-14 8.00990e-12 2 -2.854865555565757e+00 -2.854865555562888e+00 2.86882e-12 1.79941e-11 3 -1.676145700594839e+00 -1.676145700596241e+00 1.40199e-12 1.63276e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 2.043535945268579e+00 2.043535945263772e+00 4.80727e-12 3.98321e-11 2 -1.224757970679407e-01 -1.224757970582566e-01 9.68405e-12 2.44807e-11 3 -2.399827423106075e+00 -2.399827423109919e+00 3.84359e-12 2.58482e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 1.835983479262262e+00 1.835983479268358e+00 6.09579e-12 2.98916e-11 2 -3.070696789308348e+00 -3.070696789320030e+00 1.16813e-11 5.71778e-11 3 -1.255423442122640e+00 -1.255423442119501e+00 3.13949e-12 2.40261e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 -8.828433652316789e-01 -8.828433652345342e-01 2.85527e-12 9.45032e-11 2 -1.503105136892405e+00 -1.503105136889358e+00 3.04690e-12 8.65397e-11 3 4.741778941494164e-01 4.741778941508391e-01 1.42264e-12 3.29299e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 -2.483894316303410e+00 -2.483894316298128e+00 5.28111e-12 2.47122e-11 2 2.715968308199146e-01 2.715968308326457e-01 1.27311e-11 3.13385e-11 3 -3.028832809924178e+00 -3.028832809929825e+00 5.64704e-12 1.77931e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.423086826499642e+00 -1.423086826500848e+00 1.20592e-12 1.30926e-11 2 4.054483476675498e+00 4.054483476670747e+00 4.75087e-12 1.75193e-11 3 -3.029991044771931e+00 -3.029991044754934e+00 1.69966e-11 6.56475e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -1.713869547884098e+00 -1.713869547885043e+00 9.45244e-13 1.24563e-11 2 -1.442775962642985e+00 -1.442775962642911e+00 7.39409e-14 6.05389e-11 3 1.347263990003634e+00 1.347263990041233e+00 3.75990e-11 3.56051e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 -2.271548511069819e+00 -2.271548511075476e+00 5.65681e-12 4.32427e-11 2 2.520575989051296e+00 2.520575989047813e+00 3.48299e-12 1.95244e-11 3 -3.185756649777144e-01 -3.185756649664495e-01 1.12649e-11 7.54823e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 1.122126358383453e+00 1.122126358379179e+00 4.27414e-12 9.47777e-11 2 -9.630057502796010e-01 -9.630057502914425e-01 1.18415e-11 9.76837e-11 3 -4.705852139878112e+00 -4.705852139860491e+00 1.76206e-11 2.49597e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 2.149225521652904e+00 2.149225521658237e+00 5.33262e-12 2.52109e-11 2 1.861088059476118e+00 1.861088059469966e+00 6.15219e-12 2.09373e-11 3 -1.702804671807413e+00 -1.702804671787490e+00 1.99227e-11 7.57547e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 4.387578193907853e+00 4.387578193903327e+00 4.52616e-12 5.79119e-11 2 -9.396385276967503e-02 -9.396385277284994e-02 3.17490e-12 6.40245e-11 3 2.461359808034716e-02 2.461359808163404e-02 1.28688e-12 2.48817e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 6.888883378624168e-01 6.888883378552558e-01 7.16094e-12 3.28654e-11 2 4.576945126479197e+00 4.576945126481617e+00 2.41940e-12 3.30081e-10 * 3 1.959088399803008e+00 1.959088399794610e+00 8.39706e-12 1.08662e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 -2.862313225575842e+00 -2.862313225572191e+00 3.65130e-12 1.20128e-10 2 -1.719765406154756e+00 -1.719765406152198e+00 2.55751e-12 2.08462e-11 3 -5.504597022090807e-01 -5.504597021954758e-01 1.36049e-11 6.07214e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 2.292926297813599e-01 2.292926297946410e-01 1.32810e-11 7.25277e-11 2 1.127838836528486e+00 1.127838836549232e+00 2.07461e-11 1.58655e-10 3 -1.300106849626214e+00 -1.300106849627381e+00 1.16684e-12 1.38775e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 3.438448302643526e-01 3.438448302400915e-01 2.42611e-11 9.21276e-11 2 -3.300248703475760e+00 -3.300248703477996e+00 2.23599e-12 3.25429e-10 * 3 1.986960013133785e+00 1.986960013137806e+00 4.02101e-12 9.74618e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 -2.385639647294477e+00 -2.385639647300350e+00 5.87352e-12 6.69149e-11 2 7.139833316746721e-01 7.139833316754157e-01 7.43627e-13 3.39427e-11 3 2.201649276795862e+00 2.201649276807681e+00 1.18190e-11 1.48488e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 -7.018365486142109e-01 -7.018365486313547e-01 1.71438e-11 3.43563e-10 * 2 -2.477083631319210e+00 -2.477083631314874e+00 4.33564e-12 2.92149e-11 3 8.256787235240336e-01 8.256787235296345e-01 5.60085e-12 1.13455e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 3.195741148094738e+00 3.195741148102532e+00 7.79377e-12 1.26491e-10 2 1.194574325336920e+00 1.194574325332833e+00 4.08629e-12 8.02496e-11 3 1.279422062314997e+00 1.279422062294769e+00 2.02278e-11 2.13018e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 1.279421335440104e+00 1.279421335440069e+00 3.46390e-14 1.43419e-10 2 -7.335575556536917e-01 -7.335575556454429e-01 8.24885e-12 4.54399e-11 3 1.946403892174952e+00 1.946403892166822e+00 8.13039e-12 1.11545e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 1.285047364368209e+00 1.285047364358390e+00 9.81837e-12 5.66074e-11 2 3.103443121534317e-01 3.103443121492974e-01 4.13436e-12 7.38235e-11 3 2.711520205798862e+00 2.711520205778907e+00 1.99547e-11 7.18519e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 -2.333031137575644e+00 -2.333031137574635e+00 1.00853e-12 9.25104e-11 2 -1.083661329583455e+00 -1.083661329596713e+00 1.32581e-11 1.15539e-10 3 8.469839028938435e-02 8.469839026287694e-02 2.65074e-11 9.82138e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 -2.047524701541596e-01 -2.047524702969848e-01 1.42825e-10 2.32729e-10 2 3.740826489610008e+00 3.740826489632599e+00 2.25908e-11 9.51315e-11 3 -1.784268404991523e+00 -1.784268404970534e+00 2.09888e-11 9.93896e-11 ----------------------------------------------------------------------------------------------------- 27 H 1 -3.242645384426703e-01 -3.242645384162208e-01 2.64496e-11 2.77908e-11 2 -2.151175723364813e+00 -2.151175723401069e+00 3.62559e-11 8.38885e-11 3 2.969289222996812e+00 2.969289222994039e+00 2.77289e-12 1.29883e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 -3.254124501634693e+00 -3.254124501624250e+00 1.04428e-11 1.05289e-11 2 2.257999149357128e+00 2.257999149357804e+00 6.75460e-13 7.06066e-11 3 1.813149926366342e+00 1.813149926376113e+00 9.77085e-12 5.34084e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 -3.433027525991710e-01 -3.433027526062165e-01 7.04542e-12 1.09917e-10 2 -9.309859906439939e-01 -9.309859906603487e-01 1.63548e-11 9.62248e-11 3 5.783732177911353e-01 5.783732178167901e-01 2.56548e-11 2.68946e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 2.230040594092288e+00 2.230040594090945e+00 1.34337e-12 1.01891e-10 2 2.400553292044246e+00 2.400553292045731e+00 1.48459e-12 2.97851e-12 3 1.699381010211807e-01 1.699381010343051e-01 1.31244e-11 1.10795e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 2.523045122887361e+00 2.523045122890510e+00 3.14815e-12 2.98619e-10 2 -8.336461251442581e-01 -8.336461251404210e-01 3.83704e-12 3.91231e-11 3 2.405604145003628e+00 2.405604144773745e+00 2.29882e-10 5.44349e-10 * ----------------------------------------------------------------------------------------------------- 32 H 1 1.743699879957078e+00 1.743699879965574e+00 8.49609e-12 5.07303e-11 2 2.206114048281150e+00 2.206114048269319e+00 1.18314e-11 9.08456e-11 3 3.180882704397586e+00 3.180882704423932e+00 2.63451e-11 6.49130e-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 = 26, direction = 1: |F_model - F_numer| error = ----------------------- = 6.97551e-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 = He | a0 = 4.5 | (Configuration in file "config-He.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 He 1 1.378209268616870e+00 1.378209268620934e+00 4.06408e-12 6.26961e-11 2 1.472746071498707e+00 1.472746071480805e+00 1.79012e-11 1.31999e-09 * 3 1.659283354377106e+00 1.659283354398869e+00 2.17633e-11 1.38284e-10 ----------------------------------------------------------------------------------------------------- 2 He 1 -2.217237178977437e+00 -2.217237178981650e+00 4.21307e-12 2.28240e-11 2 -2.212696334440857e+00 -2.212696334462374e+00 2.15170e-11 1.38703e-10 3 9.253909006493154e-01 9.253909006433934e-01 5.92204e-12 1.25757e-10 ----------------------------------------------------------------------------------------------------- 3 He 1 2.843413973104147e+00 2.843413973139945e+00 3.57980e-11 8.64793e-11 2 2.265565370910784e+00 2.265565370906527e+00 4.25704e-12 2.79168e-11 3 -2.630576702477853e+00 -2.630576702486037e+00 8.18412e-12 4.34817e-11 ----------------------------------------------------------------------------------------------------- 4 He 1 1.906584462265511e+00 1.906584462247112e+00 1.83988e-11 1.37591e-10 2 -6.071660983442529e-01 -6.071660983447783e-01 5.25358e-13 1.72319e-11 3 7.875933300009287e-02 7.875933298294117e-02 1.71517e-11 4.28282e-11 ----------------------------------------------------------------------------------------------------- 5 He 1 -1.074506661996057e+00 -1.074506662014858e+00 1.88007e-11 2.15502e-10 2 1.824087626724318e+00 1.824087626717826e+00 6.49236e-12 3.70842e-10 3 1.722950491786972e+00 1.722950491789517e+00 2.54485e-12 7.17331e-11 ----------------------------------------------------------------------------------------------------- 6 He 1 -1.418642250741425e+00 -1.418642250717545e+00 2.38802e-11 1.03644e-10 2 1.270664428148997e+00 1.270664428154996e+00 5.99876e-12 3.94063e-11 3 7.866184377867730e-01 7.866184378008253e-01 1.40523e-11 2.53184e-10 ----------------------------------------------------------------------------------------------------- 7 He 1 -9.210339043864343e-01 -9.210339043884548e-01 2.02049e-12 5.73999e-11 2 8.277474334492108e-01 8.277474334330164e-01 1.61944e-11 8.65749e-11 3 -4.224187527842456e-01 -4.224187528160352e-01 3.17897e-11 2.11043e-10 ----------------------------------------------------------------------------------------------------- 8 He 1 3.339526559794538e+00 3.339526559796745e+00 2.20712e-12 1.59544e-10 2 -1.911726872115680e+00 -1.911726872131848e+00 1.61675e-11 1.62003e-10 3 1.529307886440935e+00 1.529307886457097e+00 1.61628e-11 7.23459e-11 ----------------------------------------------------------------------------------------------------- 9 He 1 1.267876963895103e+00 1.267876963897191e+00 2.08877e-12 1.68467e-10 2 -1.018197144555752e+00 -1.018197144553515e+00 2.23732e-12 6.71974e-11 3 3.883450090054228e-01 3.883450090268293e-01 2.14065e-11 1.92891e-10 ----------------------------------------------------------------------------------------------------- 10 He 1 1.146365357086226e+00 1.146365357083515e+00 2.71094e-12 6.70963e-11 2 -1.509953061736542e+00 -1.509953061755209e+00 1.86662e-11 1.02320e-10 3 1.623805136867582e+00 1.623805136887980e+00 2.03977e-11 1.54317e-10 ----------------------------------------------------------------------------------------------------- 11 He 1 -7.656013292330245e-01 -7.656013292397866e-01 6.76215e-12 3.24404e-10 2 3.012089362455617e+00 3.012089362478710e+00 2.30931e-11 4.40394e-11 3 -2.533705682301785e+00 -2.533705682298385e+00 3.39995e-12 2.30403e-10 ----------------------------------------------------------------------------------------------------- 12 He 1 1.531254767880502e+00 1.531254767892340e+00 1.18376e-11 1.30966e-10 2 -1.143917677822380e+00 -1.143917677793761e+00 2.86193e-11 8.99243e-11 3 1.709864108527678e+00 1.709864108522950e+00 4.72800e-12 2.06600e-10 ----------------------------------------------------------------------------------------------------- 13 He 1 1.990129180699695e+00 1.990129180687125e+00 1.25704e-11 3.66016e-11 2 1.960438945280518e+00 1.960438945283864e+00 3.34666e-12 3.72302e-11 3 1.344012709911206e+00 1.344012709910732e+00 4.73621e-13 6.06495e-11 ----------------------------------------------------------------------------------------------------- 14 He 1 -8.540653247768287e-01 -8.540653247730992e-01 3.72957e-12 6.72917e-11 2 -7.072915977864281e-01 -7.072915977818331e-01 4.59499e-12 2.30486e-11 3 5.277606452279054e-01 5.277606452357134e-01 7.80798e-12 2.23768e-10 ----------------------------------------------------------------------------------------------------- 15 He 1 -1.258266703878451e+00 -1.258266703875425e+00 3.02625e-12 1.45658e-10 2 -1.897018117425350e+00 -1.897018117435076e+00 9.72555e-12 2.42348e-10 3 8.155863643330079e-01 8.155863643070251e-01 2.59828e-11 7.22604e-11 ----------------------------------------------------------------------------------------------------- 16 He 1 -7.366659093438546e-01 -7.366659093275278e-01 1.63267e-11 1.26701e-09 * 2 1.617913120805775e-01 1.617913121146780e-01 3.41005e-11 1.15471e-10 3 -2.542730515290763e+00 -2.542730515297743e+00 6.98019e-12 7.71210e-11 ----------------------------------------------------------------------------------------------------- 17 He 1 -8.583370208742487e-01 -8.583370208741180e-01 1.30673e-13 1.07497e-11 2 1.457210974177507e+00 1.457210974179750e+00 2.24309e-12 6.60711e-11 3 1.915137722056411e+00 1.915137722000388e+00 5.60230e-11 1.33606e-10 ----------------------------------------------------------------------------------------------------- 18 He 1 1.953090409934598e+00 1.953090409944535e+00 9.93672e-12 8.94838e-11 2 -3.049549027941028e+00 -3.049549027770546e+00 1.70482e-10 1.38030e-10 3 2.687551578854275e+00 2.687551578860435e+00 6.15996e-12 1.47418e-10 ----------------------------------------------------------------------------------------------------- 19 He 1 -7.120805255151806e-01 -7.120805255016924e-01 1.34882e-11 2.69986e-11 2 1.035846926774096e+00 1.035846926795483e+00 2.13873e-11 1.15222e-10 3 -1.432406678546097e+00 -1.432406678523092e+00 2.30043e-11 2.81860e-10 ----------------------------------------------------------------------------------------------------- 20 He 1 4.191565362792019e-01 4.191565362920729e-01 1.28710e-11 6.94136e-11 2 -8.229601386090887e-01 -8.229601386429263e-01 3.38376e-11 2.98151e-10 3 -2.001574215049637e+00 -2.001574215010076e+00 3.95608e-11 1.22272e-10 ----------------------------------------------------------------------------------------------------- 21 He 1 -1.439698907019902e+00 -1.439698907065156e+00 4.52536e-11 1.19279e-10 2 1.175855882029314e+00 1.175855882037441e+00 8.12750e-12 5.79454e-11 3 -9.343442107511168e-01 -9.343442107617570e-01 1.06402e-11 3.46861e-11 ----------------------------------------------------------------------------------------------------- 22 He 1 -1.738682958638991e+00 -1.738682958637646e+00 1.34559e-12 1.09948e-10 2 1.300258815024160e+00 1.300258815020796e+00 3.36375e-12 1.46561e-10 3 -5.503195291572898e-01 -5.503195290513990e-01 1.05891e-10 6.58859e-11 ----------------------------------------------------------------------------------------------------- 23 He 1 -3.133009020487865e-01 -3.133009020883126e-01 3.95260e-11 9.67820e-11 2 1.350743659840622e-01 1.350743659929581e-01 8.89594e-12 1.75523e-10 3 -9.426596250612538e-01 -9.426596250626551e-01 1.40132e-12 5.22424e-11 ----------------------------------------------------------------------------------------------------- 24 He 1 -1.051036281375338e+00 -1.051036281403886e+00 2.85483e-11 3.87437e-10 2 2.926675572729380e+00 2.926675572734846e+00 5.46629e-12 1.72432e-10 3 -1.238672789901848e+00 -1.238672789929058e+00 2.72096e-11 1.28486e-10 ----------------------------------------------------------------------------------------------------- 25 He 1 -1.348136114664476e+00 -1.348136114645100e+00 1.93765e-11 5.86462e-11 2 1.381861527771857e+00 1.381861527762932e+00 8.92464e-12 1.18612e-10 3 3.545676947976996e-01 3.545676947756390e-01 2.20606e-11 4.54635e-11 ----------------------------------------------------------------------------------------------------- 26 He 1 -1.420778128035594e+00 -1.420778128027860e+00 7.73359e-12 4.84907e-10 2 -6.994285671561149e-01 -6.994285671077347e-01 4.83802e-11 5.62945e-10 * 3 8.896490514861166e-01 8.896490514191204e-01 6.69962e-11 1.37095e-10 ----------------------------------------------------------------------------------------------------- 27 He 1 2.254175447757427e+00 2.254175447813209e+00 5.57820e-11 1.07723e-10 2 1.445426820466207e+00 1.445426820454053e+00 1.21543e-11 1.05782e-11 3 -1.599050800474687e+00 -1.599050800483139e+00 8.45124e-12 2.15084e-10 ----------------------------------------------------------------------------------------------------- 28 He 1 1.248900094029321e+00 1.248900094012462e+00 1.68590e-11 6.54607e-11 2 -1.235802914467175e+00 -1.235802914468668e+00 1.49281e-12 6.03411e-11 3 -9.531193613201278e-01 -9.531193613145734e-01 5.55433e-12 2.97355e-11 ----------------------------------------------------------------------------------------------------- 29 He 1 -2.417060151518701e+00 -2.417060151497194e+00 2.15077e-11 8.68208e-11 2 -4.154765278751333e+00 -4.154765278744175e+00 7.15872e-12 1.76796e-10 3 5.888976416824980e-01 5.888976417115962e-01 2.90982e-11 8.94737e-11 ----------------------------------------------------------------------------------------------------- 30 He 1 -3.092399528674709e-01 -3.092399528609753e-01 6.49564e-12 6.15201e-11 2 4.717108922888518e-01 4.717108922969364e-01 8.08453e-12 7.64047e-11 3 -1.228707580520356e+00 -1.228707580510503e+00 9.85323e-12 1.32086e-10 ----------------------------------------------------------------------------------------------------- 31 He 1 -4.816716850582682e-01 -4.816716850531839e-01 5.08438e-12 1.75700e-11 2 -1.453102759357074e+00 -1.453102759369263e+00 1.21894e-11 2.53720e-10 3 8.933883285820792e-01 8.933883285504283e-01 3.16509e-11 3.02332e-10 ----------------------------------------------------------------------------------------------------- 32 He 1 5.735886960733116e-02 5.735886961659855e-02 9.26739e-12 7.82882e-11 2 -1.701476737285110e+00 -1.701476737287133e+00 2.02305e-12 7.69242e-10 * 3 -1.430589951736017e+00 -1.430589951731039e+00 4.97802e-12 1.08532e-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 = 4, direction = 3: |F_model - F_numer| error = ----------------------- = 2.17774e-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 = W | a0 = 3.79258537292 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -2.374260794656602e+00 -2.374260794639574e+00 1.70286e-11 1.86547e-09 2 -4.510087100088942e+00 -4.510087099938677e+00 1.50265e-10 1.20017e-09 3 -1.003176562950699e+00 -1.003176562909597e+00 4.11020e-11 1.37585e-09 ----------------------------------------------------------------------------------------------------- 2 W 1 4.394298925425454e+00 4.394298925226118e+00 1.99336e-10 4.59458e-10 2 4.190320908762654e+00 4.190320908803463e+00 4.08082e-11 6.80903e-10 3 1.240755303655709e+00 1.240755303674268e+00 1.85594e-11 8.79118e-10 ----------------------------------------------------------------------------------------------------- 3 W 1 -3.506527239064391e-01 -3.506527239326038e-01 2.61647e-11 1.08015e-10 2 7.382985552197573e-01 7.382985551499094e-01 6.98479e-11 3.07228e-10 3 -7.827231802713649e-01 -7.827231801801438e-01 9.12211e-11 2.85338e-09 ----------------------------------------------------------------------------------------------------- 4 W 1 7.280976944034594e-01 7.280976943823001e-01 2.11593e-11 1.41919e-10 2 3.207832215560305e+00 3.207832215707449e+00 1.47145e-10 2.74014e-08 * 3 7.418042998289059e-01 7.418042999677830e-01 1.38877e-10 7.26910e-09 ----------------------------------------------------------------------------------------------------- 5 W 1 -2.133823508936348e+00 -2.133823508952999e+00 1.66511e-11 9.08351e-10 2 -1.909302260982919e+00 -1.909302261278953e+00 2.96034e-10 2.93294e-09 3 -1.476261516973980e+00 -1.476261516640108e+00 3.33872e-10 7.57471e-10 ----------------------------------------------------------------------------------------------------- 6 W 1 7.106409278111095e-01 7.106409277465991e-01 6.45104e-11 2.03399e-10 2 3.787830711506196e+00 3.787830711603779e+00 9.75837e-11 1.20112e-09 3 -7.114029899268192e-01 -7.114029899001577e-01 2.66615e-11 1.59438e-09 ----------------------------------------------------------------------------------------------------- 7 W 1 1.365510813961915e+00 1.365510814012850e+00 5.09346e-11 2.89680e-09 2 -2.790071173559302e+00 -2.790071173615802e+00 5.65001e-11 1.04172e-09 3 1.670784082369670e+00 1.670784082497153e+00 1.27483e-10 1.12856e-09 ----------------------------------------------------------------------------------------------------- 8 W 1 -2.071280498828400e+00 -2.071280500122735e+00 1.29433e-09 4.70404e-09 2 5.681322610757663e+00 5.681322610461787e+00 2.95876e-10 2.14007e-09 3 -4.616989742873665e+00 -4.616989742846782e+00 2.68834e-11 5.55799e-09 ----------------------------------------------------------------------------------------------------- 9 W 1 -1.410844403848843e+00 -1.410844404102607e+00 2.53764e-10 5.10783e-10 2 -4.661252878866637e+00 -4.661252878800338e+00 6.62990e-11 5.30589e-09 3 -1.561948565032908e+00 -1.561948564478813e+00 5.54095e-10 8.74203e-09 ----------------------------------------------------------------------------------------------------- 10 W 1 5.220624748581650e+00 5.220624748623616e+00 4.19664e-11 1.02617e-09 2 2.961582080838950e+00 2.961582080850615e+00 1.16653e-11 7.88439e-10 3 -3.584869631987267e+00 -3.584869632036855e+00 4.95879e-11 1.30083e-09 ----------------------------------------------------------------------------------------------------- 11 W 1 -1.996652559046181e+00 -1.996652558969580e+00 7.66009e-11 8.50340e-10 2 -4.226652992851404e+00 -4.226652992572722e+00 2.78682e-10 1.11684e-08 3 -2.778737816963946e+00 -2.778737816253641e+00 7.10305e-10 2.22308e-08 * ----------------------------------------------------------------------------------------------------- 12 W 1 -2.799827207610535e+00 -2.799827206922273e+00 6.88263e-10 1.36931e-09 2 1.663721995136769e+00 1.663721995300300e+00 1.63531e-10 1.12459e-10 3 5.598203857621484e+00 5.598203857795464e+00 1.73980e-10 2.25719e-09 ----------------------------------------------------------------------------------------------------- 13 W 1 -2.297163847164124e+00 -2.297163847123133e+00 4.09903e-11 3.82494e-10 2 -3.304557065024802e+00 -3.304557065048794e+00 2.39924e-11 1.20779e-09 3 1.264821209812901e+00 1.264821209856360e+00 4.34595e-11 2.96702e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 1.745612949029798e+00 1.745612948858094e+00 1.71704e-10 2.35233e-10 2 3.859332325352564e+00 3.859332325346558e+00 6.00542e-12 2.26584e-10 3 -1.669397966005917e+00 -1.669397966037901e+00 3.19837e-11 1.70378e-09 ----------------------------------------------------------------------------------------------------- 15 W 1 1.217934583244381e+00 1.217934583242522e+00 1.85896e-12 2.20182e-09 2 -7.952770417647430e+00 -7.952770417633824e+00 1.36060e-11 5.36637e-10 3 -2.918866863093879e+00 -2.918866863858546e+00 7.64668e-10 4.01895e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 3.809668351861119e+00 3.809668351612440e+00 2.48678e-10 1.69913e-09 2 2.425207096101424e+00 2.425207095892362e+00 2.09062e-10 2.04205e-09 3 -8.227741969568093e+00 -8.227741969807386e+00 2.39293e-10 7.97309e-09 ----------------------------------------------------------------------------------------------------- 17 W 1 -9.606443403424283e-01 -9.606443404171113e-01 7.46830e-11 6.32609e-10 2 -3.230127362040165e+00 -3.230127362273906e+00 2.33740e-10 4.25600e-10 3 -4.037515962611403e+00 -4.037515962609059e+00 2.34390e-12 7.76974e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 -5.784782795142771e+00 -5.784782795834286e+00 6.91515e-10 2.25693e-09 2 -1.844481632937899e+00 -1.844481632792808e+00 1.45090e-10 8.81174e-09 3 2.040111997355104e+00 2.040111997486393e+00 1.31289e-10 2.44928e-08 * ----------------------------------------------------------------------------------------------------- 19 W 1 4.095465305495773e+00 4.095465305074298e+00 4.21474e-10 2.05312e-09 2 -6.198281084569879e-01 -6.198281082753265e-01 1.81661e-10 4.85050e-10 3 8.370804213523590e-01 8.370804211469907e-01 2.05368e-10 8.64026e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 -1.070791984220455e+00 -1.070791984176073e+00 4.43818e-11 1.12637e-09 2 5.101299254916272e+00 5.101299255015713e+00 9.94413e-11 3.60034e-10 3 2.688217057186524e+00 2.688217057071652e+00 1.14872e-10 1.40068e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 -1.704106097643239e+00 -1.704106097708895e+00 6.56557e-11 2.59920e-10 2 -4.690420672351508e+00 -4.690420672317275e+00 3.42331e-11 6.19822e-09 3 4.254548604149629e-01 4.254548603364013e-01 7.85615e-11 4.90903e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 3.913459261885636e+00 3.913459262158781e+00 2.73145e-10 7.93118e-10 2 3.454921533832471e+00 3.454921533818461e+00 1.40101e-11 1.29250e-09 3 -1.742855018802559e+00 -1.742855019002819e+00 2.00260e-10 6.04666e-09 ----------------------------------------------------------------------------------------------------- 23 W 1 2.829807152514907e+00 2.829807152387588e+00 1.27319e-10 8.01294e-09 2 -2.461092347950587e+00 -2.461092347915908e+00 3.46785e-11 7.74261e-10 3 2.713847340765329e+00 2.713847340755357e+00 9.97202e-12 2.07080e-09 ----------------------------------------------------------------------------------------------------- 24 W 1 -5.564518935590145e+00 -5.564518935582786e+00 7.35856e-12 7.80323e-10 2 -3.498729247249530e-01 -3.498729246947625e-01 3.01905e-11 4.42318e-09 3 1.546001220177345e+00 1.546001220271442e+00 9.40978e-11 7.07583e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 1.072560216743350e+00 1.072560216731177e+00 1.21732e-11 4.50342e-10 2 -4.437946335500913e-02 -4.437946326943211e-02 8.55770e-11 1.42080e-09 3 -7.636063588243355e-02 -7.636063567492994e-02 2.07504e-10 5.04534e-09 ----------------------------------------------------------------------------------------------------- 26 W 1 -8.802678193426834e+00 -8.802678193287914e+00 1.38920e-10 3.24756e-09 2 2.229031218264736e+00 2.229031218183156e+00 8.15792e-11 3.59821e-10 3 6.164340797783264e+00 6.164340797682121e+00 1.01144e-10 8.43427e-09 ----------------------------------------------------------------------------------------------------- 27 W 1 -1.785571169307264e+00 -1.785571168930115e+00 3.77150e-10 6.62983e-10 2 -3.185644171717970e-01 -3.185644171268575e-01 4.49394e-11 1.47708e-08 * 3 6.332324568705952e-01 6.332324565576209e-01 3.12974e-10 1.27841e-08 * ----------------------------------------------------------------------------------------------------- 28 W 1 2.281245921342604e+00 2.281245921312036e+00 3.05684e-11 9.75588e-11 2 -1.638051540138250e+00 -1.638051540199014e+00 6.07641e-11 6.19683e-10 3 -1.393462460023424e+00 -1.393462460161557e+00 1.38134e-10 4.60361e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 3.223606608796552e+00 3.223606608905463e+00 1.08911e-10 9.88994e-09 2 -3.012750627446303e+00 -3.012750627061561e+00 3.84742e-10 5.58106e-09 3 4.305583383522166e+00 4.305583383660073e+00 1.37907e-10 3.20726e-09 ----------------------------------------------------------------------------------------------------- 30 W 1 2.299066116194211e+00 2.299066116137419e+00 5.67915e-11 4.32369e-10 2 5.318062457144342e+00 5.318062457147435e+00 3.09264e-12 4.22267e-09 3 6.586637538109336e+00 6.586637538188775e+00 7.94387e-11 1.14802e-09 ----------------------------------------------------------------------------------------------------- 31 W 1 3.342370195327560e-01 3.342370190479494e-01 4.84807e-10 1.05950e-09 2 2.272056285329325e+00 2.272056285498447e+00 1.69122e-10 9.38759e-09 3 -1.429922823599917e+00 -1.429922823664743e+00 6.48266e-11 5.77966e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 1.865762462845937e+00 1.865762462961190e+00 1.15253e-10 5.13187e-10 2 6.734437368714717e-01 6.734437367424171e-01 1.29055e-10 3.44688e-10 3 -4.446421202573825e-01 -4.446421198684717e-01 3.88911e-10 2.68997e-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 = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 2.71742e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = H He W | a0 = 3.72249571117 | (Configuration in file "config-HHeW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -3.864932344095191e-02 -3.864932344126415e-02 3.12236e-13 3.71973e-12 2 -1.611186324368849e-01 -1.611186324522853e-01 1.54004e-11 2.12441e-11 3 -1.163428158027414e-01 -1.163428157962154e-01 6.52606e-12 2.53026e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 1.976025068407307e-01 1.976025068271847e-01 1.35460e-11 7.70569e-10 * 2 8.859941570506005e-02 8.859941571261860e-02 7.55855e-12 1.55158e-12 3 -1.493922943900415e-01 -1.493922943971840e-01 7.14251e-12 2.89373e-11 ----------------------------------------------------------------------------------------------------- 3 He 1 1.499768897222399e+00 1.499768897240838e+00 1.84384e-11 2.68109e-10 2 -2.672123053290306e-01 -2.672123053337911e-01 4.76053e-12 3.22070e-11 3 -3.289360573052649e-01 -3.289360572905755e-01 1.46894e-11 1.09603e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 -1.111682468739251e+00 -1.111682468748826e+00 9.57456e-12 8.47418e-11 2 -4.828396203549777e-01 -4.828396203577875e-01 2.80975e-12 2.10945e-10 3 2.453693741183712e+00 2.453693741191311e+00 7.59925e-12 1.68699e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 3.146460183445828e+00 3.146460183466252e+00 2.04241e-11 2.03066e-10 2 1.835021008401249e-02 1.835021008149589e-02 2.51660e-12 4.79168e-11 3 2.866705087982587e+00 2.866705088004111e+00 2.15232e-11 7.66045e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 9.002373617095831e-02 9.002373616443221e-02 6.52610e-12 8.13592e-12 2 1.502775783615200e-01 1.502775783628969e-01 1.37687e-12 2.71786e-11 3 -9.351786715453306e-02 -9.351786716403165e-02 9.49860e-12 1.20839e-11 ----------------------------------------------------------------------------------------------------- 7 W 1 -3.071245970637268e+00 -3.071245970657603e+00 2.03348e-11 2.48018e-10 2 -3.007651341302657e-01 -3.007651341350167e-01 4.75103e-12 2.03716e-10 3 -3.153899047907251e+00 -3.153899047885101e+00 2.21498e-11 4.40966e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -6.103113428011304e-02 -6.103113427997584e-02 1.37203e-13 2.17328e-12 2 1.448864101895108e-01 1.448864101939041e-01 4.39324e-12 1.25535e-11 3 8.932031712120482e-02 8.932031711308376e-02 8.12106e-12 2.18415e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 -4.383196202375504e-02 -4.383196200159929e-02 2.21557e-11 1.73799e-11 2 -1.336295821207117e-01 -1.336295821230781e-01 2.36644e-12 3.97418e-12 3 -8.997057090443621e-02 -8.997057090017389e-02 4.26231e-12 2.21626e-11 ----------------------------------------------------------------------------------------------------- 10 W 1 2.007397763177954e+00 2.007397763197025e+00 1.90714e-11 3.14077e-10 2 7.619440881635672e-01 7.619440881553198e-01 8.24740e-12 4.28851e-11 3 1.774461519899090e+00 1.774461519912702e+00 1.36124e-11 3.46141e-11 ----------------------------------------------------------------------------------------------------- 11 He 1 6.014102477854514e-01 6.014102478132902e-01 2.78388e-11 3.07634e-11 2 -3.007644365595235e-01 -3.007644365443485e-01 1.51749e-11 4.82179e-11 3 -1.318829952277972e+00 -1.318829952279490e+00 1.51856e-12 8.15117e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 -1.349582934662464e-01 -1.349582934766213e-01 1.03749e-11 6.20724e-11 2 1.666010137047551e-01 1.666010136916683e-01 1.30868e-11 4.34847e-11 3 1.347192665545974e-01 1.347192665643984e-01 9.80108e-12 4.40906e-11 ----------------------------------------------------------------------------------------------------- 13 He 1 1.581554709604270e-01 1.581554709577599e-01 2.66717e-12 5.79735e-11 2 -1.124578749141311e+00 -1.124578749154891e+00 1.35802e-11 7.54115e-11 3 3.836654142466132e-02 3.836654142535921e-02 6.97886e-13 1.81641e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 -2.323386369461370e+00 -2.323386369471747e+00 1.03770e-11 3.19194e-09 * 2 1.442321708811693e+00 1.442321708820033e+00 8.33955e-12 1.52958e-10 3 -7.431061855441691e-01 -7.431061855399422e-01 4.22684e-12 7.27756e-11 ----------------------------------------------------------------------------------------------------- 15 He 1 4.647682443295926e-02 4.647682445129422e-02 1.83350e-11 3.27826e-11 2 -9.686482137335145e-01 -9.686482137296766e-01 3.83793e-12 6.27742e-11 3 6.503565450675479e-01 6.503565450615584e-01 5.98954e-12 3.67899e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 1.725711526844388e-01 1.725711526775780e-01 6.86079e-12 1.14209e-11 2 2.621799881071797e-02 2.621799880508582e-02 5.63215e-12 3.18510e-12 3 5.203679263912973e-02 5.203679263922627e-02 9.65408e-14 7.41321e-12 ----------------------------------------------------------------------------------------------------- 17 W 1 -1.515394391147152e+00 -1.515394391142298e+00 4.85367e-12 7.67038e-11 2 1.416279307102062e+00 1.416279307124470e+00 2.24081e-11 1.35650e-10 3 -8.129066524587801e-01 -8.129066524595513e-01 7.71161e-13 4.04798e-09 * ----------------------------------------------------------------------------------------------------- 18 He 1 4.222049128624151e-01 4.222049128632351e-01 8.20011e-13 3.04615e-11 2 -1.282802973289931e+00 -1.282802973287849e+00 2.08256e-12 3.68954e-11 3 2.927558567187374e-02 2.927558568011624e-02 8.24249e-12 1.80560e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 2.530859583806867e-02 2.530859583587771e-02 2.19095e-12 1.12849e-11 2 7.741765887277074e-02 7.741765887985706e-02 7.08632e-12 1.02961e-11 3 1.841706078610074e-02 1.841706078580113e-02 2.99608e-13 2.95773e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 -4.759298563928906e-02 -4.759298564265618e-02 3.36711e-12 1.04122e-10 2 -1.137632804985827e-01 -1.137632804860771e-01 1.25056e-11 1.04368e-09 * 3 6.767415032340800e-02 6.767415032149328e-02 1.91472e-12 4.10956e-09 * ----------------------------------------------------------------------------------------------------- 21 H 1 -7.574993104010685e-02 -7.574993103038120e-02 9.72565e-12 5.35841e-11 2 -3.355790295501679e-02 -3.355790294974518e-02 5.27161e-12 6.67716e-11 3 7.457814200983773e-02 7.457814200581839e-02 4.01934e-12 2.00478e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 4.549621559846461e-02 4.549621559988303e-02 1.41842e-12 1.40839e-11 2 9.546293175439219e-02 9.546293174305942e-02 1.13328e-11 2.69472e-11 3 1.252566637605958e-01 1.252566637689563e-01 8.36051e-12 3.92517e-11 ----------------------------------------------------------------------------------------------------- 23 He 1 -1.493025573036965e-01 -1.493025572978574e-01 5.83911e-12 1.37008e-11 2 1.385588202206599e-01 1.385588202222911e-01 1.63114e-12 7.07406e-13 3 -3.487926968730887e-02 -3.487926968546517e-02 1.84370e-12 4.38698e-10 ----------------------------------------------------------------------------------------------------- 24 He 1 3.423984359082272e-01 3.423984358840869e-01 2.41403e-11 1.86175e-10 2 -8.485804967650528e-01 -8.485804967618562e-01 3.19655e-12 2.57847e-11 3 -5.419457443529079e-02 -5.419457446848928e-02 3.31985e-11 4.41774e-11 ----------------------------------------------------------------------------------------------------- 25 W 1 -5.975494001864683e-01 -5.975494001850191e-01 1.44917e-12 1.28743e-10 2 -3.517019511261740e+00 -3.517019511149986e+00 1.11754e-10 8.14615e-11 3 1.189695275025472e-01 1.189695274599909e-01 4.25564e-11 1.24863e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 3.084101127694160e+00 3.084101127614320e+00 7.98392e-11 8.07137e-11 2 8.387572789371912e-01 8.387572789216556e-01 1.55356e-11 1.40384e-10 3 -1.118318369271269e+00 -1.118318369273632e+00 2.36300e-12 2.14143e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 -8.536100478546628e-01 -8.536100478952805e-01 4.06177e-11 1.15637e-10 2 1.010553177107218e+00 1.010553177104342e+00 2.87570e-12 1.75845e-10 3 -2.582861810757785e+00 -2.582861810809967e+00 5.21818e-11 3.34440e-10 ----------------------------------------------------------------------------------------------------- 28 He 1 -5.250342321223078e-01 -5.250342321274724e-01 5.16454e-12 9.76241e-12 2 4.794398310350182e-01 4.794398310450783e-01 1.00601e-11 5.66917e-11 3 6.539972819552861e-01 6.539972819520227e-01 3.26339e-12 7.42917e-12 ----------------------------------------------------------------------------------------------------- 29 W 1 -2.721734977585995e+00 -2.721734977547261e+00 3.87343e-11 6.90816e-11 2 1.325663204054873e+00 1.325663204075243e+00 2.03695e-11 2.97909e-10 3 7.266248503216337e-01 7.266248503875476e-01 6.59139e-11 3.96025e-09 * ----------------------------------------------------------------------------------------------------- 30 He 1 3.051333247601086e-01 3.051333247702101e-01 1.01015e-11 4.77666e-11 2 2.479608184925771e-01 2.479608185171636e-01 2.45865e-11 1.87415e-11 3 1.352538540142087e-01 1.352538539993432e-01 1.48655e-11 3.21460e-12 ----------------------------------------------------------------------------------------------------- 31 He 1 1.496908261010640e-02 1.496908260513426e-02 4.97215e-12 3.69679e-09 * 2 1.906564612893973e-01 1.906564612735032e-01 1.58941e-11 3.10225e-09 * 3 8.659921065910287e-02 8.659921064232426e-02 1.67786e-11 1.13522e-11 ----------------------------------------------------------------------------------------------------- 32 He 1 1.111275566935936e+00 1.111275566939796e+00 3.86025e-12 9.97300e-11 2 9.153329258795463e-01 9.153329258972459e-01 1.76996e-11 5.07255e-11 3 5.008493290197180e-01 5.008493290082133e-01 1.15047e-11 5.78780e-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 = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 6.12580e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.71742e-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: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.71742e-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.