!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_000 Supported species : Cu N Ti random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cu | a0 = 3.6133155822753906 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 -4.130313710440537e-02 -4.130313711511384e-02 1.07085e-11 1.74549e-10 2 -5.696181405725054e-01 -5.696181405707034e-01 1.80200e-12 2.04853e-11 3 -9.771960332109555e-01 -9.771960332099305e-01 1.02496e-12 1.10940e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -6.722123109866658e-01 -6.722123110027561e-01 1.60904e-11 8.04969e-10 2 1.539574524652151e+00 1.539574524646552e+00 5.59930e-12 1.12223e-10 3 7.338542666167513e-01 7.338542666383436e-01 2.15923e-11 9.12032e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 4.322712527601287e-01 4.322712527342357e-01 2.58930e-11 2.11332e-09 2 5.148957020134604e-01 5.148957020218048e-01 8.34444e-12 1.57614e-09 3 1.269002287090970e+00 1.269002287109378e+00 1.84086e-11 2.50523e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 4.694171519898965e-01 4.694171519726404e-01 1.72561e-11 6.79209e-11 2 3.207972554608493e-01 3.207972554593104e-01 1.53888e-12 1.34564e-10 3 8.899213734785486e-01 8.899213734654149e-01 1.31337e-11 4.92466e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 9.473275266559190e-01 9.473275266451010e-01 1.08180e-11 6.61931e-11 2 -5.856673327927538e-01 -5.856673327959599e-01 3.20610e-12 2.26328e-11 3 1.866509764477696e-01 1.866509764511289e-01 3.35926e-12 6.87171e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -5.964464668554254e-01 -5.964464668555333e-01 1.07914e-13 8.04257e-12 2 6.695681496144384e-01 6.695681496130091e-01 1.42930e-12 1.32205e-11 3 5.349711791954520e-01 5.349711792005789e-01 5.12690e-12 5.09958e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 8.199911531538290e-01 8.199911530768699e-01 7.69591e-11 1.49872e-09 2 -3.902959962395524e+00 -3.902959962392626e+00 2.89813e-12 2.76170e-09 3 -4.401573944634445e+00 -4.401573944724136e+00 8.96909e-11 4.12923e-09 * ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.263915938728713e+00 -2.263915938708533e+00 2.01794e-11 4.01605e-10 2 -9.716137197125988e-01 -9.716137197712821e-01 5.86833e-11 3.24422e-11 3 -8.942018305970327e-01 -8.942018305809336e-01 1.60991e-11 9.67042e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.975948697361943e-01 -1.975948697455575e-01 9.36312e-12 4.14461e-09 * 2 -1.902207240349390e+00 -1.902207240336677e+00 1.27134e-11 2.15561e-10 3 -1.914056435317227e+00 -1.914056435321201e+00 3.97415e-12 4.97927e-09 * ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.075579522312680e+00 -1.075579522303080e+00 9.59921e-12 7.12921e-11 2 7.603874204868412e-01 7.603874204700255e-01 1.68157e-11 2.62236e-10 3 -1.248523237233596e+00 -1.248523237218424e+00 1.51716e-11 6.57752e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 3.850806863090026e-01 3.850806863020826e-01 6.92002e-12 9.41908e-10 2 -1.667136633651193e+00 -1.667136633632242e+00 1.89511e-11 2.19845e-09 3 5.940890023470493e-01 5.940890023587356e-01 1.16863e-11 1.24445e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -3.070793763185632e-01 -3.070793763081239e-01 1.04394e-11 9.13108e-10 2 2.444581611663521e+00 2.444581611658816e+00 4.70468e-12 1.95008e-11 3 8.579150087100300e-01 8.579150087458384e-01 3.58084e-11 2.82040e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -2.228673504257290e+00 -2.228673504226223e+00 3.10671e-11 1.82995e-10 2 -3.134853205309341e+00 -3.134853205278134e+00 3.12070e-11 8.25935e-11 3 -4.032976204104205e+00 -4.032976204121110e+00 1.69047e-11 1.25574e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.432327640504067e+00 1.432327640503725e+00 3.41727e-13 7.56046e-11 2 2.071483973613130e+00 2.071483973606540e+00 6.59073e-12 1.01412e-11 3 -1.341739645008854e+00 -1.341739645000827e+00 8.02691e-12 1.96718e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.386210494925464e+00 3.386210494910461e+00 1.50027e-11 3.63467e-10 2 -1.105079939307178e+00 -1.105079939377001e+00 6.98230e-11 6.12673e-10 3 3.014702485281504e+00 3.014702485305823e+00 2.43192e-11 3.64135e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 9.048050276716080e-01 9.048050276561113e-01 1.54967e-11 2.67420e-10 2 2.700673595130995e+00 2.700673595105202e+00 2.57931e-11 7.81962e-09 * 3 2.324829511835476e+00 2.324829511835000e+00 4.76064e-13 1.95368e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.504650218996130e-01 -6.504650218697202e-01 2.98928e-11 5.62099e-11 2 -7.350536200403818e-01 -7.350536200336186e-01 6.76315e-12 1.02485e-09 3 -1.671095332601586e+00 -1.671095332638783e+00 3.71969e-11 7.57470e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.613152346121465e+00 1.613152346114453e+00 7.01261e-12 1.37455e-09 2 1.529772505855026e+00 1.529772505837126e+00 1.79008e-11 3.08075e-09 3 -1.995373114494823e+00 -1.995373114505555e+00 1.07321e-11 1.79301e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.358723440539447e+00 1.358723440534887e+00 4.55969e-12 3.64605e-10 2 -1.171989731720872e+00 -1.171989731717130e+00 3.74212e-12 4.04377e-11 3 9.268986559954491e-01 9.268986559856335e-01 9.81559e-12 1.33886e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -1.033834014131941e+00 -1.033834014129153e+00 2.78799e-12 4.89937e-10 2 2.176783194804876e+00 2.176783194798032e+00 6.84386e-12 5.79559e-11 3 1.325529050188333e+00 1.325529050198199e+00 9.86589e-12 1.22863e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.154249351215197e+00 -2.154249351247422e+00 3.22258e-11 1.13269e-09 2 -2.572144941110829e-01 -2.572144941082745e-01 2.80842e-12 3.34247e-11 3 1.383276749796177e+00 1.383276749778615e+00 1.75617e-11 2.49944e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.477760582172726e+00 1.477760582141934e+00 3.07918e-11 2.05507e-10 2 4.532085274206954e+00 4.532085274216114e+00 9.15978e-12 3.52983e-10 3 3.420871901153114e+00 3.420871901149494e+00 3.62022e-12 6.52972e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -4.121091581646575e-01 -4.121091581716408e-01 6.98330e-12 1.99768e-09 2 1.144115584336089e-01 1.144115584691417e-01 3.55328e-11 3.25358e-10 3 -3.568324289232878e-02 -3.568324291537850e-02 2.30497e-11 2.01587e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.056147396977103e-01 1.056147396376533e-01 6.00571e-11 3.50634e-10 2 4.515339990070998e-02 4.515339983968487e-02 6.10251e-11 4.03113e-11 3 -1.065519635799771e+00 -1.065519635790450e+00 9.32054e-12 8.36797e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 1.798261457012760e-01 1.798261457185172e-01 1.72412e-11 1.57150e-09 2 -7.316920467935951e-01 -7.316920467912714e-01 2.32370e-12 1.72986e-10 3 2.098607925365066e+00 2.098607925365937e+00 8.70415e-13 1.87256e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.089928211781270e+00 -1.089928211720949e+00 6.03209e-11 1.48556e-09 2 5.286350478440272e-01 5.286350478578049e-01 1.37778e-11 1.02950e-10 3 -1.673247435779866e+00 -1.673247435783863e+00 3.99702e-12 8.09366e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.101701521206117e+00 1.101701521197228e+00 8.88978e-12 2.39031e-10 2 -3.785365055970706e+00 -3.785365055972307e+00 1.60094e-12 1.59950e-10 3 -3.737559808049021e-02 -3.737559806123054e-02 1.92597e-11 4.29940e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.298601520608098e+00 -2.298601520615646e+00 7.54774e-12 2.02805e-10 2 1.895165896130271e+00 1.895165896127357e+00 2.91411e-12 9.48106e-11 3 1.867007691799300e-01 1.867007691635630e-01 1.63670e-11 6.09360e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.007782734551810e+00 -1.007782734529214e+00 2.25961e-11 2.93856e-09 2 -1.448350001028980e+00 -1.448350001012204e+00 1.67761e-11 3.49587e-09 * 3 4.231351821890015e-01 4.231351821984193e-01 9.41786e-12 1.31721e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -3.262269593051210e-02 -3.262269594576792e-02 1.52558e-11 2.51767e-09 2 9.887245322972767e-01 9.887245323730740e-01 7.57973e-11 8.33595e-11 3 -1.451395133790682e+00 -1.451395133784291e+00 6.39111e-12 7.79659e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 6.891647652897113e-01 6.891647653688031e-01 7.90918e-11 1.14389e-10 2 -2.129113672358711e+00 -2.129113672386957e+00 2.82454e-11 8.49356e-11 3 1.308568640967649e+00 1.308568640922807e+00 4.48426e-11 2.36802e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 7.590233598846665e-01 7.590233598953985e-01 1.07320e-11 4.56444e-10 2 1.265221154006676e+00 1.265221153998974e+00 7.70228e-12 9.11440e-10 3 1.260431857707591e+00 1.260431857685595e+00 2.19966e-11 3.57934e-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 discontinuities. Maximum error obtained for particle = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 1.35151e-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 = N | a0 = 8.375 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -1.155312287274654e-01 -1.155312287282808e-01 8.15348e-13 1.27751e-11 2 4.224934773562766e-02 4.224934773937346e-02 3.74580e-12 3.28462e-11 3 -8.403113720495492e-02 -8.403113720832837e-02 3.37345e-12 1.41715e-10 ----------------------------------------------------------------------------------------------------- 2 N 1 1.409090145774683e+00 1.409090145757634e+00 1.70490e-11 3.97566e-11 2 1.752556428833608e-01 1.752556428907298e-01 7.36908e-12 5.45013e-09 * 3 1.869455554585148e-01 1.869455555081615e-01 4.96468e-11 5.40527e-11 ----------------------------------------------------------------------------------------------------- 3 N 1 -1.080458753268372e+00 -1.080458753268044e+00 3.28404e-13 4.54050e-11 2 -2.038579533973110e+00 -2.038579533974771e+00 1.66089e-12 6.02181e-11 3 -1.385686243773042e+00 -1.385686243772964e+00 7.83817e-14 9.00593e-11 ----------------------------------------------------------------------------------------------------- 4 N 1 -2.702519098229013e+00 -2.702519098224675e+00 4.33742e-12 2.83143e-10 2 7.077710559738288e-01 7.077710559769024e-01 3.07354e-12 6.58618e-12 3 -4.256825374380106e-01 -4.256825374525747e-01 1.45641e-11 5.14180e-11 ----------------------------------------------------------------------------------------------------- 5 N 1 2.656313440043456e-02 2.656313440164787e-02 1.21331e-12 3.59609e-11 2 -2.293815321560099e+00 -2.293815321522760e+00 3.73386e-11 3.77893e-11 3 -1.567754353899366e+00 -1.567754353914817e+00 1.54514e-11 8.98575e-11 ----------------------------------------------------------------------------------------------------- 6 N 1 2.489618028923590e+00 2.489618028922014e+00 1.57563e-12 1.49257e-10 2 -3.806671200058978e-01 -3.806671199855302e-01 2.03676e-11 6.00887e-11 3 -1.173812737099905e+00 -1.173812737100350e+00 4.45421e-13 2.74381e-11 ----------------------------------------------------------------------------------------------------- 7 N 1 -8.710548100200378e-01 -8.710548100232242e-01 3.18634e-12 1.12102e-10 2 2.798205061904305e-02 2.798205061626830e-02 2.77475e-12 2.84140e-10 3 -2.897742847829365e-02 -2.897742848273334e-02 4.43968e-12 5.25656e-11 ----------------------------------------------------------------------------------------------------- 8 N 1 1.140091942421104e+00 1.140091942429535e+00 8.43103e-12 5.77254e-10 * 2 6.582012635191806e-02 6.582012634942876e-02 2.48930e-12 2.32536e-11 3 1.129803318570481e+00 1.129803318571642e+00 1.16107e-12 1.68348e-10 ----------------------------------------------------------------------------------------------------- 9 N 1 -5.974566234240341e-01 -5.974566234249516e-01 9.17599e-13 3.31989e-11 2 9.153356974323781e-02 9.153356974053127e-02 2.70654e-12 2.82734e-11 3 -7.839430928538060e-01 -7.839430928465501e-01 7.25597e-12 1.97729e-11 ----------------------------------------------------------------------------------------------------- 10 N 1 -1.682329341906141e-02 -1.682329341757722e-02 1.48419e-12 9.46648e-11 2 8.729681396113088e-01 8.729681396141713e-01 2.86249e-12 6.08427e-11 3 -1.320135030964225e+00 -1.320135030966640e+00 2.41451e-12 1.71865e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 4.374549601965180e-02 4.374549603538862e-02 1.57368e-11 7.43681e-10 * 2 -1.565732136123981e+00 -1.565732136119645e+00 4.33609e-12 4.68454e-11 3 -1.818272089930544e+00 -1.818272089968043e+00 3.74991e-11 1.48064e-09 * ----------------------------------------------------------------------------------------------------- 12 N 1 -7.245079021087092e-01 -7.245079021172052e-01 8.49598e-12 1.31913e-11 2 3.850553821324428e-01 3.850553821368419e-01 4.39909e-12 4.11809e-11 3 1.051811110908883e+00 1.051811110912964e+00 4.08140e-12 6.08021e-10 * ----------------------------------------------------------------------------------------------------- 13 N 1 4.743470656561715e-01 4.743470656558410e-01 3.30513e-13 1.20029e-10 2 1.490234370865020e+00 1.490234370865365e+00 3.44835e-13 5.42252e-10 * 3 -1.163763482389783e+00 -1.163763482394235e+00 4.45155e-12 1.20697e-09 * ----------------------------------------------------------------------------------------------------- 14 N 1 6.846261201089294e-01 6.846261201093659e-01 4.36429e-13 5.53031e-10 * 2 6.904420503519859e-01 6.904420503476886e-01 4.29734e-12 4.25025e-10 3 -1.014260616042845e+00 -1.014260616043924e+00 1.07936e-12 1.47582e-10 ----------------------------------------------------------------------------------------------------- 15 N 1 2.059324073421993e+00 2.059324073429563e+00 7.56950e-12 4.40885e-10 2 -4.732381159089899e-01 -4.732381159222803e-01 1.32904e-11 7.69339e-11 3 -6.463503284426951e-01 -6.463503284525790e-01 9.88387e-12 9.22568e-11 ----------------------------------------------------------------------------------------------------- 16 N 1 -2.156976822504668e+00 -2.156976822508345e+00 3.67750e-12 8.98703e-11 2 7.916916032526564e-01 7.916916032527688e-01 1.12355e-13 4.22178e-11 3 -6.560455743333221e-01 -6.560455743283578e-01 4.96436e-12 8.71571e-11 ----------------------------------------------------------------------------------------------------- 17 N 1 -1.261923177625953e+00 -1.261923177636030e+00 1.00766e-11 4.72148e-10 2 -6.545456961299395e-01 -6.545456961336765e-01 3.73701e-12 2.75411e-11 3 1.686585410620189e-01 1.686585410625939e-01 5.75068e-13 3.05249e-10 ----------------------------------------------------------------------------------------------------- 18 N 1 -3.598012364808876e-01 -3.598012365043536e-01 2.34660e-11 9.33311e-11 2 2.272336091352869e+00 2.272336091349842e+00 3.02691e-12 6.09186e-10 * 3 -9.289680013126012e-01 -9.289680013221387e-01 9.53759e-12 1.63627e-09 * ----------------------------------------------------------------------------------------------------- 19 N 1 -1.738755776482858e-01 -1.738755776533330e-01 5.04724e-12 2.54348e-11 2 -4.286881655461623e-01 -4.286881655387388e-01 7.42351e-12 3.67759e-11 3 1.139291906132310e+00 1.139291906138728e+00 6.41820e-12 4.61815e-11 ----------------------------------------------------------------------------------------------------- 20 N 1 -6.844125154332499e-01 -6.844125154436558e-01 1.04059e-11 2.00912e-11 2 -4.999376941863294e-01 -4.999376941846171e-01 1.71230e-12 5.45044e-11 3 7.559834257893979e-01 7.559834257907004e-01 1.30251e-12 1.82188e-11 ----------------------------------------------------------------------------------------------------- 21 N 1 1.578159567280873e+00 1.578159567283709e+00 2.83529e-12 2.28200e-11 2 -2.123999849183437e+00 -2.123999849188990e+00 5.55289e-12 1.31406e-10 3 6.911261841602709e-01 6.911261841661971e-01 5.92615e-12 4.54412e-11 ----------------------------------------------------------------------------------------------------- 22 N 1 2.352442889055392e+00 2.352442889044144e+00 1.12488e-11 1.28561e-10 2 -6.444698234473073e-02 -6.444698235717598e-02 1.24453e-11 1.44744e-09 * 3 -1.691182779878708e+00 -1.691182779874477e+00 4.23150e-12 3.04961e-11 ----------------------------------------------------------------------------------------------------- 23 N 1 5.709321988550855e-01 5.709321988583903e-01 3.30480e-12 1.15471e-11 2 -4.387596433273467e-01 -4.387596433423566e-01 1.50099e-11 1.88393e-11 3 5.489982082937356e-01 5.489982083052615e-01 1.15259e-11 1.07530e-10 ----------------------------------------------------------------------------------------------------- 24 N 1 -1.252648574366424e+00 -1.252648574359793e+00 6.63092e-12 4.87788e-11 2 -6.054399664104667e-01 -6.054399664048055e-01 5.66125e-12 1.05166e-10 3 2.119778960846853e+00 2.119778960858153e+00 1.12998e-11 8.08345e-11 ----------------------------------------------------------------------------------------------------- 25 N 1 -2.224595006174188e+00 -2.224595006162947e+00 1.12412e-11 1.05945e-10 2 -8.899090482651837e-01 -8.899090482669894e-01 1.80567e-12 1.35073e-11 3 1.177342075615102e+00 1.177342075612302e+00 2.79998e-12 2.05447e-10 ----------------------------------------------------------------------------------------------------- 26 N 1 1.219515313123556e+00 1.219515313108977e+00 1.45790e-11 5.36426e-11 2 3.819100884037075e+00 3.819100884028168e+00 8.90754e-12 4.97442e-11 3 -1.390884927820005e-01 -1.390884927767559e-01 5.24461e-12 7.10434e-11 ----------------------------------------------------------------------------------------------------- 27 N 1 -5.493458272678258e-01 -5.493458272728196e-01 4.99378e-12 2.35985e-10 2 2.742649640802314e-01 2.742649640744467e-01 5.78471e-12 1.12187e-10 3 1.646538735335386e+00 1.646538735335778e+00 3.92131e-13 2.70985e-11 ----------------------------------------------------------------------------------------------------- 28 N 1 -4.776756326628547e-01 -4.776756326632405e-01 3.85747e-13 1.52042e-10 2 2.019598811911421e-01 2.019598811900445e-01 1.09762e-12 4.62994e-11 3 9.344932990945714e-01 9.344932990989497e-01 4.37839e-12 1.23503e-10 ----------------------------------------------------------------------------------------------------- 29 N 1 -1.025669656115183e+00 -1.025669656126202e+00 1.10190e-11 1.39861e-10 2 -1.996143371145461e+00 -1.996143371158725e+00 1.32638e-11 1.17308e-10 3 2.263655626264759e+00 2.263655626255084e+00 9.67537e-12 8.03912e-11 ----------------------------------------------------------------------------------------------------- 30 N 1 1.534004359414362e+00 1.534004359444352e+00 2.99907e-11 1.11170e-10 2 1.383861665440453e+00 1.383861665446855e+00 6.40177e-12 3.86935e-11 3 -5.883680845185039e-01 -5.883680845415200e-01 2.30161e-11 6.56838e-11 ----------------------------------------------------------------------------------------------------- 31 N 1 1.354236867029279e+00 1.354236867030748e+00 1.46860e-12 5.04473e-10 * 2 9.892103737675259e-01 9.892103737610479e-01 6.47793e-12 3.05295e-11 3 1.730235217855343e+00 1.730235217847723e+00 7.61990e-12 7.26263e-12 ----------------------------------------------------------------------------------------------------- 32 N 1 -6.614214660088953e-01 -6.614214660055902e-01 3.30513e-12 5.06184e-10 * 2 1.721654447214064e-01 1.721654447569399e-01 3.55335e-11 3.24192e-11 3 -1.283401540450220e-01 -1.283401540462669e-01 1.24492e-12 1.65415e-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 discontinuities. Maximum error obtained for particle = 2, direction = 3: |F_model - F_numer| error = ----------------------- = 2.65568e-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 = Ti | a0 = 4.129507064819336 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 2.173925549514955e-01 2.173925549540192e-01 2.52368e-12 1.18605e-09 2 -2.841375632733912e-01 -2.841375632704968e-01 2.89441e-12 2.49817e-11 3 2.379218977078822e-01 2.379218977070428e-01 8.39384e-13 5.23471e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -7.502672381210089e-01 -7.502672381289071e-01 7.89813e-12 6.10511e-11 2 1.589344124143770e-01 1.589344124481811e-01 3.38041e-11 7.30150e-11 3 3.205480146627235e-01 3.205480146806035e-01 1.78800e-11 1.34566e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -1.466359475637397e+00 -1.466359475643559e+00 6.16152e-12 1.29982e-10 2 3.333866543154140e-01 3.333866543203513e-01 4.93727e-12 3.41513e-09 3 -7.760309795139390e-01 -7.760309794873667e-01 2.65723e-11 1.78891e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 1.083597438528398e+00 1.083597438524648e+00 3.75011e-12 1.32638e-09 2 -1.629638584118037e+00 -1.629638584104381e+00 1.36555e-11 1.62608e-10 3 1.334516261540987e+00 1.334516261528896e+00 1.20908e-11 2.69504e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -2.678725069828555e-01 -2.678725069965873e-01 1.37318e-11 4.38924e-11 2 1.192760228300233e-01 1.192760228131274e-01 1.68959e-11 2.70022e-10 3 -2.633446114396466e-01 -2.633446114444828e-01 4.83624e-12 3.95148e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 1.581672890812469e+00 1.581672890771704e+00 4.07654e-11 9.51152e-11 2 -3.372981856548976e-01 -3.372981857079510e-01 5.30535e-11 5.06534e-10 3 -1.434690309713256e+00 -1.434690309700546e+00 1.27098e-11 8.27324e-10 ----------------------------------------------------------------------------------------------------- 7 Ti 1 3.392819064456354e-01 3.392819064393739e-01 6.26155e-12 2.51309e-11 2 -4.557084636856351e-01 -4.557084636868954e-01 1.26033e-12 1.01741e-10 3 6.270633560184183e-01 6.270633560088416e-01 9.57678e-12 7.62606e-11 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -1.374590311919339e+00 -1.374590311871396e+00 4.79432e-11 1.50107e-09 2 -1.181388154659320e+00 -1.181388154634983e+00 2.43376e-11 1.58542e-10 3 1.909865326762168e+00 1.909865326766781e+00 4.61253e-12 9.09630e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 6.164813006753322e-01 6.164813006837199e-01 8.38762e-12 1.77136e-10 2 1.550643349325788e+00 1.550643349319034e+00 6.75437e-12 5.09202e-10 3 -8.666301464133931e-01 -8.666301464072780e-01 6.11511e-12 1.09981e-09 ----------------------------------------------------------------------------------------------------- 10 Ti 1 3.994635560959963e-01 3.994635561107738e-01 1.47776e-11 1.73247e-09 2 -3.863439707872544e-01 -3.863439707792812e-01 7.97323e-12 2.06839e-10 3 -1.137590510616384e-01 -1.137590510536043e-01 8.03410e-12 2.01747e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -7.128660211300331e-02 -7.128660205962323e-02 5.33801e-11 4.21924e-10 2 -8.244354274546519e-01 -8.244354274533970e-01 1.25489e-12 1.81727e-10 3 -2.048616256615029e+00 -2.048616256618444e+00 3.41549e-12 4.80389e-11 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -7.552677486725887e-01 -7.552677486589512e-01 1.36375e-11 1.23242e-09 2 1.815567178790489e-01 1.815567179044433e-01 2.53944e-11 1.22771e-10 3 1.441905677069362e-01 1.441905676804899e-01 2.64462e-11 8.12998e-11 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -1.115343778911126e+00 -1.115343778942033e+00 3.09064e-11 8.04101e-11 2 1.645505567368291e+00 1.645505567344631e+00 2.36604e-11 6.07550e-10 3 1.183772656734734e-01 1.183772657205466e-01 4.70732e-11 9.67426e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 5.693351157500315e-01 5.693351156997578e-01 5.02737e-11 3.79105e-11 2 3.437710271820977e-01 3.437710271450553e-01 3.70425e-11 6.22551e-11 3 -2.196816444281836e-01 -2.196816444375752e-01 9.39157e-12 2.29974e-10 ----------------------------------------------------------------------------------------------------- 15 Ti 1 2.777896733495785e-01 2.777896733460807e-01 3.49787e-12 4.26719e-11 2 1.968627561174308e-01 1.968627560522835e-01 6.51474e-11 1.48551e-09 3 1.441306530297673e-02 1.441306534101463e-02 3.80379e-11 2.99419e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -9.509260106635126e-01 -9.509260106446340e-01 1.88786e-11 3.99980e-11 2 -6.449961977867168e-01 -6.449961977825774e-01 4.13936e-12 2.78710e-09 3 -4.038640698814268e-01 -4.038640698558303e-01 2.55965e-11 1.20952e-10 ----------------------------------------------------------------------------------------------------- 17 Ti 1 1.890782682793010e-01 1.890782682702084e-01 9.09264e-12 3.65053e-11 2 4.485838560095320e-01 4.485838560383795e-01 2.88475e-11 8.15549e-10 3 1.542676653215014e-01 1.542676653171809e-01 4.32049e-12 2.07561e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -1.049133916870462e+00 -1.049133916884452e+00 1.39901e-11 4.65155e-10 2 -9.138710708959684e-01 -9.138710709059141e-01 9.94571e-12 2.39335e-09 3 5.081978452699626e-01 5.081978452708752e-01 9.12603e-13 2.10763e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -3.887788309759088e-01 -3.887788309725529e-01 3.35587e-12 8.74266e-10 2 4.655629741877473e-01 4.655629741966205e-01 8.87324e-12 2.88346e-10 3 -5.016092337356333e-01 -5.016092337790506e-01 4.34174e-11 2.71770e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 3.239078272086589e-01 3.239078272088972e-01 2.38254e-13 4.91048e-11 2 -3.145405429532251e-01 -3.145405429477193e-01 5.50576e-12 1.98545e-09 3 -5.936696602423945e-01 -5.936696602481186e-01 5.72409e-12 2.86232e-11 ----------------------------------------------------------------------------------------------------- 21 Ti 1 1.141731664665886e+00 1.141731664689157e+00 2.32714e-11 4.15430e-07 * 2 8.744686843897778e-01 8.744686843984854e-01 8.70759e-12 2.58514e-10 3 1.190370578039292e+00 1.190370578036174e+00 3.11817e-12 4.65885e-11 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -1.131912464244883e+00 -1.131912464272098e+00 2.72151e-11 5.05053e-10 2 7.970040974447601e-01 7.970040974075532e-01 3.72069e-11 9.89691e-10 3 -1.229889244692956e+00 -1.229889244718628e+00 2.56715e-11 2.40009e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 3.746258626176903e-01 3.746258626273271e-01 9.63679e-12 2.11002e-10 2 -1.138691073640919e+00 -1.138691073639047e+00 1.87206e-12 1.91047e-09 3 1.031472959431372e+00 1.031472959439559e+00 8.18656e-12 6.02496e-12 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -5.739381236748015e-01 -5.739381236818990e-01 7.09754e-12 4.44628e-09 * 2 1.727651751467210e-01 1.727651751641854e-01 1.74644e-11 4.69775e-10 3 -1.409404171109679e+00 -1.409404171199482e+00 8.98028e-11 1.91336e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 1.136660724247924e+00 1.136660724274663e+00 2.67388e-11 5.08373e-11 2 7.433164780388257e-01 7.433164780579327e-01 1.91069e-11 1.57569e-09 3 1.376847028996771e+00 1.376847028998675e+00 1.90403e-12 1.61255e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 6.916250837485971e-01 6.916250837788063e-01 3.02092e-11 2.36036e-09 2 5.074371785731399e-01 5.074371786825442e-01 1.09404e-10 5.13883e-10 3 -1.220586677467107e+00 -1.220586677238416e+00 2.28692e-10 3.14163e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -2.003609044495132e-01 -2.003609044122444e-01 3.72688e-11 1.39517e-09 2 -1.568621304148002e+00 -1.568621304198466e+00 5.04643e-11 9.97260e-10 3 -3.615540752369370e-01 -3.615540752874583e-01 5.05213e-11 9.07512e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -3.637271430096607e-01 -3.637271430159791e-01 6.31833e-12 1.94064e-09 2 -1.800208191215137e-01 -1.800208191347443e-01 1.32306e-11 1.96605e-09 3 3.129915659919843e-01 3.129915659897338e-01 2.25053e-12 7.41386e-11 ----------------------------------------------------------------------------------------------------- 29 Ti 1 1.522516534539943e+00 1.522516534600924e+00 6.09819e-11 1.90819e-09 2 4.282872669104729e-01 4.282872669281508e-01 1.76779e-11 2.84902e-10 3 1.254940586039541e+00 1.254940586051160e+00 1.16187e-11 7.69296e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 -6.170399911467473e-03 -6.170399923627124e-03 1.21597e-11 1.85732e-08 * 2 4.862978452120491e-01 4.862978452019495e-01 1.00996e-11 1.02713e-10 3 2.594338543120134e-01 2.594338543212713e-01 9.25782e-12 1.04372e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -4.033829517096707e-01 -4.033829517787340e-01 6.90633e-11 4.27201e-10 2 6.586061865204654e-02 6.586061865430066e-02 2.25413e-12 2.96899e-10 3 6.360244039694711e-02 6.360244035716607e-02 3.97810e-11 1.19530e-09 ----------------------------------------------------------------------------------------------------- 32 Ti 1 4.041580059502621e-01 4.041580059632596e-01 1.29975e-11 1.87130e-10 2 3.401706761819902e-01 3.401706761762888e-01 5.70133e-12 9.64047e-10 3 5.843098523762683e-01 5.843098523848785e-01 8.61022e-12 2.39717e-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 discontinuities. Maximum error obtained for particle = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 2.63913e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Cu N Ti | a0 = 3.882759521279512 | (Configuration in file "config-CuNTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -2.166816513934643e-01 -2.166816514100866e-01 1.66223e-11 8.55043e-10 2 -1.226025721725008e+00 -1.226025721795225e+00 7.02163e-11 3.68488e-10 3 1.478922204863858e+00 1.478922204874931e+00 1.10734e-11 6.02740e-11 ----------------------------------------------------------------------------------------------------- 2 N 1 2.008042085284313e+00 2.008042085293297e+00 8.98304e-12 1.12323e-10 2 -9.883590763793495e-01 -9.883590765319706e-01 1.52621e-10 3.53300e-10 3 2.244124919951607e+00 2.244124919870110e+00 8.14975e-11 1.21173e-08 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 -1.573537542356834e+00 -1.573537542374053e+00 1.72189e-11 5.52061e-11 2 1.516981997334744e+00 1.516981997195944e+00 1.38800e-10 4.00981e-10 3 -2.940011372248330e+00 -2.940011372260792e+00 1.24620e-11 5.78009e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 5.439226747538840e-01 5.439226747944309e-01 4.05469e-11 4.58354e-10 2 -5.849765784449813e-01 -5.849765784099457e-01 3.50356e-11 4.28500e-10 3 5.255434952249123e-01 5.255434952157525e-01 9.15978e-12 1.23989e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.122927309434970e+00 -1.122927309442924e+00 7.95408e-12 6.80851e-11 2 9.625594067689569e-01 9.625594067745881e-01 5.63116e-12 5.36960e-11 3 3.825209626430048e-01 3.825209626454593e-01 2.45448e-12 5.46659e-11 ----------------------------------------------------------------------------------------------------- 6 N 1 -6.732007854727365e-02 -6.732007855514151e-02 7.86786e-12 7.52359e-10 2 7.560040533672427e-02 7.560040535248255e-02 1.57583e-11 1.47161e-10 3 2.029091443516279e+00 2.029091443523770e+00 7.49134e-12 3.37497e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -4.463110065568287e-01 -4.463110065434553e-01 1.33734e-11 9.93828e-11 2 4.224729915561224e-01 4.224729915436432e-01 1.24793e-11 8.55353e-10 3 -3.493255576707929e-01 -3.493255576650545e-01 5.73841e-12 1.66066e-10 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -1.001116827949321e+00 -1.001116827962883e+00 1.35620e-11 2.01139e-10 2 1.484776709995369e+00 1.484776710034063e+00 3.86937e-11 1.29441e-10 3 -8.618687865372852e-01 -8.618687865439312e-01 6.64602e-12 3.23363e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 6.264004697973419e-01 6.264004698128550e-01 1.55131e-11 8.83598e-11 2 -9.902925236647325e-01 -9.902925236494715e-01 1.52610e-11 5.64495e-10 3 -7.793336065212274e-01 -7.793336065118788e-01 9.34863e-12 2.71311e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 1.724662529340230e+00 1.724662529330558e+00 9.67204e-12 2.38969e-10 2 -5.943760820538988e-01 -5.943760820560920e-01 2.19325e-12 1.79153e-10 3 -6.577525017907968e-01 -6.577525017985749e-01 7.77811e-12 1.38899e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 1.306850661170825e+00 1.306850661147557e+00 2.32676e-11 6.55291e-11 2 -7.754842531088257e-01 -7.754842531388655e-01 3.00397e-11 2.26245e-10 3 1.050890187228673e+00 1.050890187236190e+00 7.51621e-12 2.01408e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -1.358447389414571e+00 -1.358447389419748e+00 5.17630e-12 1.38694e-10 2 9.143043710115878e-01 9.143043709544567e-01 5.71311e-11 1.97498e-10 3 1.068008210030317e+00 1.068008210084536e+00 5.42195e-11 4.88405e-10 ----------------------------------------------------------------------------------------------------- 13 N 1 -9.698171929922773e-01 -9.698171930088385e-01 1.65612e-11 2.61000e-09 * 2 1.266599310900663e+00 1.266599310880634e+00 2.00291e-11 2.27634e-09 * 3 2.254982483181860e+00 2.254982483175886e+00 5.97478e-12 2.07541e-11 ----------------------------------------------------------------------------------------------------- 14 N 1 4.128431015252916e-01 4.128431015507510e-01 2.54595e-11 7.93930e-10 2 -9.685245322075424e-01 -9.685245322022280e-01 5.31442e-12 1.26556e-10 3 1.527269187882812e+00 1.527269187867208e+00 1.56044e-11 4.23050e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -1.411792926522762e+00 -1.411792926504754e+00 1.80087e-11 8.21301e-11 2 -3.928971908348366e-01 -3.928971908231195e-01 1.17171e-11 2.72776e-10 3 -3.182193214807644e+00 -3.182193214814598e+00 6.95355e-12 2.42751e-09 * ----------------------------------------------------------------------------------------------------- 16 Cu 1 -7.999775135670318e-01 -7.999775135444428e-01 2.25890e-11 1.41328e-10 2 1.069501710959908e-01 1.069501710969837e-01 9.92914e-13 3.02504e-10 3 8.390816030952803e-03 8.390816071875978e-03 4.09232e-11 5.81135e-09 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 1.490416354596001e+00 1.490416354614779e+00 1.87776e-11 2.03416e-09 * 2 1.073918529881810e+00 1.073918529869771e+00 1.20393e-11 1.52904e-10 3 1.269167290867114e+00 1.269167290874372e+00 7.25753e-12 3.55294e-11 ----------------------------------------------------------------------------------------------------- 18 N 1 2.495765337817914e+00 2.495765337800545e+00 1.73692e-11 2.21229e-09 * 2 -2.872461898673226e+00 -2.872461898647692e+00 2.55347e-11 4.45621e-10 3 -4.471475610581336e+00 -4.471475610585795e+00 4.45954e-12 3.90384e-10 ----------------------------------------------------------------------------------------------------- 19 N 1 -5.940722513499054e-01 -5.940722513486340e-01 1.27143e-12 2.22816e-11 2 1.810840096693314e+00 1.810840096694794e+00 1.47948e-12 9.33758e-11 3 -4.417758773253028e+00 -4.417758773222187e+00 3.08411e-11 3.29562e-09 * ----------------------------------------------------------------------------------------------------- 20 N 1 -5.094192836915881e+00 -5.094192836893931e+00 2.19504e-11 3.21961e-10 2 5.118442917425277e-01 5.118442917480431e-01 5.51548e-12 5.67416e-11 3 3.714535723951269e+00 3.714535723935951e+00 1.53184e-11 1.39924e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 -2.968983124600117e+00 -2.968983124566642e+00 3.34741e-11 1.72593e-10 2 1.077768356961763e+00 1.077768356925119e+00 3.66440e-11 1.19869e-09 3 1.249697755156018e+00 1.249697755153707e+00 2.31126e-12 1.21445e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 8.431327544224270e-01 8.431327544322701e-01 9.84313e-12 1.91957e-10 2 6.221800057329064e-01 6.221800057847509e-01 5.18444e-11 1.22276e-10 3 8.348951358528468e-01 8.348951358418445e-01 1.10023e-11 6.68452e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 2.866276416726462e-01 2.866276416786441e-01 5.99792e-12 2.94506e-11 2 3.508191169012914e-01 3.508191168756813e-01 2.56101e-11 5.76067e-11 3 -4.587916736924618e-02 -4.587916737073602e-02 1.48984e-12 1.98545e-10 ----------------------------------------------------------------------------------------------------- 24 N 1 3.584297017846644e+00 3.584297017904817e+00 5.81730e-11 1.66090e-10 2 -1.200047012359984e+00 -1.200047012352389e+00 7.59526e-12 8.20102e-11 3 2.395393793208688e+00 2.395393793205982e+00 2.70628e-12 1.61933e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.606062572933763e+00 -1.606062572955621e+00 2.18578e-11 9.96134e-11 2 -1.816558090172739e+00 -1.816558090172521e+00 2.18270e-13 7.20604e-10 3 -3.879408191300965e-01 -3.879408191011987e-01 2.88979e-11 9.65480e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -3.204808590382276e+00 -3.204808590358639e+00 2.36366e-11 8.67129e-11 2 -1.252087629193333e+00 -1.252087629156846e+00 3.64870e-11 6.16209e-11 3 -1.222106340649563e+00 -1.222106340649631e+00 6.79456e-14 1.64997e-09 * ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.999187401305247e+00 2.999187401305158e+00 8.97060e-14 1.88407e-10 2 -9.799777525190856e-01 -9.799777524906570e-01 2.84286e-11 3.23824e-10 3 -3.332945424108964e-02 -3.332945422150165e-02 1.95880e-11 9.23296e-11 ----------------------------------------------------------------------------------------------------- 28 N 1 1.937662391580269e+00 1.937662391594121e+00 1.38516e-11 4.79776e-11 2 -1.136402748187139e+00 -1.136402748183624e+00 3.51563e-12 1.78363e-10 3 -1.741191685380689e+00 -1.741191685387517e+00 6.82765e-12 5.04921e-10 ----------------------------------------------------------------------------------------------------- 29 N 1 1.422975370623916e+00 1.422975370499937e+00 1.23979e-10 5.74721e-10 2 5.374667758745664e+00 5.374667758692968e+00 5.26965e-11 3.36678e-10 3 -1.722120012711624e+00 -1.722120012640229e+00 7.13949e-11 4.47589e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 -2.473492096712043e-01 -2.473492097175043e-01 4.63000e-11 1.77702e-10 2 -5.084512281543233e-01 -5.084512281488319e-01 5.49139e-12 6.90131e-11 3 1.329116166596037e+00 1.329116166616468e+00 2.04310e-11 4.18949e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -1.909057360293971e+00 -1.909057360274382e+00 1.95883e-11 1.22869e-09 2 -3.133140531606792e-01 -3.133140531630773e-01 2.39808e-12 9.75899e-10 3 -1.042728892953019e+00 -1.042728892933241e+00 1.97788e-11 2.46486e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 2.909669593145500e+00 2.909669593158092e+00 1.25921e-11 1.88835e-10 2 -9.720471498197502e-01 -9.720471498259075e-01 6.15730e-12 3.14523e-10 3 4.924660196595188e-01 4.924660196286500e-01 3.08688e-11 1.09078e-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 discontinuities. Maximum error obtained for particle = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 5.87708e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.63913e-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 2.63913e-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.