!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 -4.130313711511382e-02 1.07084e-11 1.74549e-10 2 -5.696181405725054e-01 -5.696181405707034e-01 1.80200e-12 2.04852e-11 3 -9.771960332109555e-01 -9.771960332099312e-01 1.02429e-12 1.10940e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -6.722123109866658e-01 -6.722123110027558e-01 1.60900e-11 8.04969e-10 2 1.539574524652151e+00 1.539574524646553e+00 5.59797e-12 1.12223e-10 3 7.338542666167513e-01 7.338542666383442e-01 2.15928e-11 9.12026e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 4.322712527601287e-01 4.322712527342354e-01 2.58933e-11 2.11332e-09 2 5.148957020134604e-01 5.148957020218046e-01 8.34421e-12 1.57614e-09 3 1.269002287090970e+00 1.269002287109379e+00 1.84095e-11 2.50523e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 4.694171519898965e-01 4.694171519726409e-01 1.72556e-11 6.79208e-11 2 3.207972554608493e-01 3.207972554593106e-01 1.53866e-12 1.34564e-10 3 8.899213734785486e-01 8.899213734654157e-01 1.31329e-11 4.92469e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 9.473275266559190e-01 9.473275266451017e-01 1.08173e-11 6.61933e-11 2 -5.856673327927538e-01 -5.856673327959603e-01 3.20644e-12 2.26335e-11 3 1.866509764477696e-01 1.866509764511287e-01 3.35915e-12 6.87171e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -5.964464668554254e-01 -5.964464668555335e-01 1.08136e-13 8.04279e-12 2 6.695681496144384e-01 6.695681496130097e-01 1.42875e-12 1.32204e-11 3 5.349711791954520e-01 5.349711792005790e-01 5.12701e-12 5.09963e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 8.199911531538290e-01 8.199911530768694e-01 7.69595e-11 1.49872e-09 2 -3.902959962395524e+00 -3.902959962392624e+00 2.90035e-12 2.76170e-09 3 -4.401573944634445e+00 -4.401573944724134e+00 8.96891e-11 4.12923e-09 * ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.263915938728713e+00 -2.263915938708535e+00 2.01776e-11 4.01603e-10 2 -9.716137197125988e-01 -9.716137197712827e-01 5.86839e-11 3.24422e-11 3 -8.942018305970327e-01 -8.942018305809343e-01 1.60985e-11 9.67045e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.975948697361943e-01 -1.975948697455574e-01 9.36304e-12 4.14461e-09 * 2 -1.902207240349390e+00 -1.902207240336678e+00 1.27121e-11 2.15561e-10 3 -1.914056435317227e+00 -1.914056435321200e+00 3.97327e-12 4.97927e-09 * ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.075579522312680e+00 -1.075579522303081e+00 9.59832e-12 7.12914e-11 2 7.603874204868412e-01 7.603874204700259e-01 1.68152e-11 2.62237e-10 3 -1.248523237233596e+00 -1.248523237218425e+00 1.51710e-11 6.57747e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 3.850806863090026e-01 3.850806863020829e-01 6.91974e-12 9.41908e-10 2 -1.667136633651193e+00 -1.667136633632241e+00 1.89517e-11 2.19845e-09 3 5.940890023470493e-01 5.940890023587359e-01 1.16865e-11 1.24444e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -3.070793763185632e-01 -3.070793763081238e-01 1.04395e-11 9.13108e-10 2 2.444581611663521e+00 2.444581611658816e+00 4.70468e-12 1.94982e-11 3 8.579150087100300e-01 8.579150087458379e-01 3.58079e-11 2.82040e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -2.228673504257290e+00 -2.228673504226224e+00 3.10663e-11 1.82996e-10 2 -3.134853205309341e+00 -3.134853205278136e+00 3.12048e-11 8.25944e-11 3 -4.032976204104205e+00 -4.032976204121113e+00 1.69074e-11 1.25572e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.432327640504067e+00 1.432327640503726e+00 3.40616e-13 7.56037e-11 2 2.071483973613130e+00 2.071483973606541e+00 6.58895e-12 1.01452e-11 3 -1.341739645008854e+00 -1.341739645000828e+00 8.02647e-12 1.96723e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.386210494925464e+00 3.386210494910464e+00 1.50000e-11 3.63465e-10 2 -1.105079939307178e+00 -1.105079939377002e+00 6.98237e-11 6.12673e-10 3 3.014702485281504e+00 3.014702485305826e+00 2.43214e-11 3.64133e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 9.048050276716080e-01 9.048050276561119e-01 1.54960e-11 2.67421e-10 2 2.700673595130995e+00 2.700673595105200e+00 2.57949e-11 7.81961e-09 * 3 2.324829511835476e+00 2.324829511835002e+00 4.74287e-13 1.95355e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.504650218996130e-01 -6.504650218697197e-01 2.98933e-11 5.62089e-11 2 -7.350536200403818e-01 -7.350536200336183e-01 6.76348e-12 1.02485e-09 3 -1.671095332601586e+00 -1.671095332638784e+00 3.71978e-11 7.57463e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.613152346121465e+00 1.613152346114452e+00 7.01350e-12 1.37455e-09 2 1.529772505855026e+00 1.529772505837125e+00 1.79015e-11 3.08075e-09 3 -1.995373114494823e+00 -1.995373114505554e+00 1.07312e-11 1.79300e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.358723440539447e+00 1.358723440534887e+00 4.56035e-12 3.64605e-10 2 -1.171989731720872e+00 -1.171989731717131e+00 3.74123e-12 4.04377e-11 3 9.268986559954491e-01 9.268986559856330e-01 9.81604e-12 1.33886e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -1.033834014131941e+00 -1.033834014129152e+00 2.78844e-12 4.89937e-10 2 2.176783194804876e+00 2.176783194798034e+00 6.84164e-12 5.79568e-11 3 1.325529050188333e+00 1.325529050198200e+00 9.86677e-12 1.22864e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.154249351215197e+00 -2.154249351247421e+00 3.22244e-11 1.13269e-09 2 -2.572144941110829e-01 -2.572144941082745e-01 2.80842e-12 3.34249e-11 3 1.383276749796177e+00 1.383276749778615e+00 1.75622e-11 2.49944e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.477760582172726e+00 1.477760582141935e+00 3.07907e-11 2.05508e-10 2 4.532085274206954e+00 4.532085274216116e+00 9.16156e-12 3.52987e-10 3 3.420871901153114e+00 3.420871901149496e+00 3.61799e-12 6.52973e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -4.121091581646575e-01 -4.121091581716406e-01 6.98308e-12 1.99768e-09 2 1.144115584336089e-01 1.144115584691417e-01 3.55327e-11 3.25358e-10 3 -3.568324289232878e-02 -3.568324291537851e-02 2.30497e-11 2.01587e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.056147396977103e-01 1.056147396376534e-01 6.00570e-11 3.50634e-10 2 4.515339990070998e-02 4.515339983968490e-02 6.10251e-11 4.03113e-11 3 -1.065519635799771e+00 -1.065519635790450e+00 9.32121e-12 8.36800e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 1.798261457012760e-01 1.798261457185173e-01 1.72414e-11 1.57150e-09 2 -7.316920467935951e-01 -7.316920467912720e-01 2.32314e-12 1.72986e-10 3 2.098607925365066e+00 2.098607925365938e+00 8.71747e-13 1.87256e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.089928211781270e+00 -1.089928211720950e+00 6.03197e-11 1.48556e-09 2 5.286350478440272e-01 5.286350478578051e-01 1.37780e-11 1.02951e-10 3 -1.673247435779866e+00 -1.673247435783864e+00 3.99814e-12 8.09364e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.101701521206117e+00 1.101701521197228e+00 8.88911e-12 2.39031e-10 2 -3.785365055970706e+00 -3.785365055972310e+00 1.60361e-12 1.59949e-10 3 -3.737559808049021e-02 -3.737559806123057e-02 1.92596e-11 4.29940e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.298601520608098e+00 -2.298601520615647e+00 7.54907e-12 2.02806e-10 2 1.895165896130271e+00 1.895165896127358e+00 2.91278e-12 9.48104e-11 3 1.867007691799300e-01 1.867007691635631e-01 1.63669e-11 6.09361e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.007782734551810e+00 -1.007782734529213e+00 2.25968e-11 2.93856e-09 2 -1.448350001028980e+00 -1.448350001012203e+00 1.67768e-11 3.49587e-09 * 3 4.231351821890015e-01 4.231351821984197e-01 9.41819e-12 1.31721e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -3.262269593051210e-02 -3.262269594576791e-02 1.52558e-11 2.51767e-09 2 9.887245322972767e-01 9.887245323730747e-01 7.57979e-11 8.33595e-11 3 -1.451395133790682e+00 -1.451395133784292e+00 6.39022e-12 7.79663e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 6.891647652897113e-01 6.891647653688037e-01 7.90924e-11 1.14388e-10 2 -2.129113672358711e+00 -2.129113672386959e+00 2.82481e-11 8.49361e-11 3 1.308568640967649e+00 1.308568640922808e+00 4.48415e-11 2.36801e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 7.590233598846665e-01 7.590233598953990e-01 1.07325e-11 4.56443e-10 2 1.265221154006676e+00 1.265221153998973e+00 7.70295e-12 9.11440e-10 3 1.260431857707591e+00 1.260431857685596e+00 2.19957e-11 3.57933e-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 -1.155312287282809e-01 8.15417e-13 1.27751e-11 2 4.224934773562766e-02 4.224934773937344e-02 3.74577e-12 3.28461e-11 3 -8.403113720495492e-02 -8.403113720832833e-02 3.37341e-12 1.41715e-10 ----------------------------------------------------------------------------------------------------- 2 N 1 1.409090145774683e+00 1.409090145757635e+00 1.70477e-11 3.97566e-11 2 1.752556428833608e-01 1.752556428907298e-01 7.36899e-12 5.45013e-09 * 3 1.869455554585148e-01 1.869455555081616e-01 4.96468e-11 5.40526e-11 ----------------------------------------------------------------------------------------------------- 3 N 1 -1.080458753268372e+00 -1.080458753268045e+00 3.27738e-13 4.54028e-11 2 -2.038579533973110e+00 -2.038579533974772e+00 1.66223e-12 6.02181e-11 3 -1.385686243773042e+00 -1.385686243772965e+00 7.74936e-14 9.00593e-11 ----------------------------------------------------------------------------------------------------- 4 N 1 -2.702519098229013e+00 -2.702519098224674e+00 4.33831e-12 2.83142e-10 2 7.077710559738288e-01 7.077710559769028e-01 3.07399e-12 6.58640e-12 3 -4.256825374380106e-01 -4.256825374525749e-01 1.45643e-11 5.14180e-11 ----------------------------------------------------------------------------------------------------- 5 N 1 2.656313440043456e-02 2.656313440164789e-02 1.21333e-12 3.59609e-11 2 -2.293815321560099e+00 -2.293815321522763e+00 3.73364e-11 3.77862e-11 3 -1.567754353899366e+00 -1.567754353914818e+00 1.54523e-11 8.98581e-11 ----------------------------------------------------------------------------------------------------- 6 N 1 2.489618028923590e+00 2.489618028922016e+00 1.57385e-12 1.49256e-10 2 -3.806671200058978e-01 -3.806671199855304e-01 2.03673e-11 6.00886e-11 3 -1.173812737099905e+00 -1.173812737100351e+00 4.45866e-13 2.74374e-11 ----------------------------------------------------------------------------------------------------- 7 N 1 -8.710548100200378e-01 -8.710548100232248e-01 3.18701e-12 1.12102e-10 2 2.798205061904305e-02 2.798205061626832e-02 2.77473e-12 2.84140e-10 3 -2.897742847829365e-02 -2.897742848273336e-02 4.43970e-12 5.25656e-11 ----------------------------------------------------------------------------------------------------- 8 N 1 1.140091942421104e+00 1.140091942429536e+00 8.43170e-12 5.77253e-10 * 2 6.582012635191806e-02 6.582012634942877e-02 2.48929e-12 2.32536e-11 3 1.129803318570481e+00 1.129803318571643e+00 1.16174e-12 1.68347e-10 ----------------------------------------------------------------------------------------------------- 9 N 1 -5.974566234240341e-01 -5.974566234249519e-01 9.17821e-13 3.31992e-11 2 9.153356974323781e-02 9.153356974053135e-02 2.70646e-12 2.82733e-11 3 -7.839430928538060e-01 -7.839430928465506e-01 7.25542e-12 1.97725e-11 ----------------------------------------------------------------------------------------------------- 10 N 1 -1.682329341906141e-02 -1.682329341757722e-02 1.48420e-12 9.46648e-11 2 8.729681396113088e-01 8.729681396141721e-01 2.86327e-12 6.08423e-11 3 -1.320135030964225e+00 -1.320135030966640e+00 2.41496e-12 1.71860e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 4.374549601965180e-02 4.374549603538860e-02 1.57368e-11 7.43681e-10 * 2 -1.565732136123981e+00 -1.565732136119646e+00 4.33498e-12 4.68450e-11 3 -1.818272089930544e+00 -1.818272089968042e+00 3.74980e-11 1.48064e-09 * ----------------------------------------------------------------------------------------------------- 12 N 1 -7.245079021087092e-01 -7.245079021172057e-01 8.49654e-12 1.31914e-11 2 3.850553821324428e-01 3.850553821368422e-01 4.39931e-12 4.11812e-11 3 1.051811110908883e+00 1.051811110912964e+00 4.08096e-12 6.08021e-10 * ----------------------------------------------------------------------------------------------------- 13 N 1 4.743470656561715e-01 4.743470656558413e-01 3.30236e-13 1.20029e-10 2 1.490234370865020e+00 1.490234370865364e+00 3.44613e-13 5.42251e-10 * 3 -1.163763482389783e+00 -1.163763482394234e+00 4.45044e-12 1.20697e-09 * ----------------------------------------------------------------------------------------------------- 14 N 1 6.846261201089294e-01 6.846261201093655e-01 4.36096e-13 5.53031e-10 * 2 6.904420503519859e-01 6.904420503476890e-01 4.29690e-12 4.25024e-10 3 -1.014260616042845e+00 -1.014260616043925e+00 1.08002e-12 1.47582e-10 ----------------------------------------------------------------------------------------------------- 15 N 1 2.059324073421993e+00 2.059324073429564e+00 7.57083e-12 4.40885e-10 2 -4.732381159089899e-01 -4.732381159222807e-01 1.32908e-11 7.69340e-11 3 -6.463503284426951e-01 -6.463503284525793e-01 9.88420e-12 9.22564e-11 ----------------------------------------------------------------------------------------------------- 16 N 1 -2.156976822504668e+00 -2.156976822508347e+00 3.67884e-12 8.98690e-11 2 7.916916032526564e-01 7.916916032527693e-01 1.12910e-13 4.22178e-11 3 -6.560455743333221e-01 -6.560455743283582e-01 4.96392e-12 8.71575e-11 ----------------------------------------------------------------------------------------------------- 17 N 1 -1.261923177625953e+00 -1.261923177636029e+00 1.00762e-11 4.72149e-10 2 -6.545456961299395e-01 -6.545456961336770e-01 3.73745e-12 2.75411e-11 3 1.686585410620189e-01 1.686585410625938e-01 5.74985e-13 3.05249e-10 ----------------------------------------------------------------------------------------------------- 18 N 1 -3.598012364808876e-01 -3.598012365043537e-01 2.34661e-11 9.33314e-11 2 2.272336091352869e+00 2.272336091349842e+00 3.02780e-12 6.09185e-10 * 3 -9.289680013126012e-01 -9.289680013221383e-01 9.53715e-12 1.63627e-09 * ----------------------------------------------------------------------------------------------------- 19 N 1 -1.738755776482858e-01 -1.738755776533331e-01 5.04738e-12 2.54348e-11 2 -4.286881655461623e-01 -4.286881655387391e-01 7.42323e-12 3.67759e-11 3 1.139291906132310e+00 1.139291906138729e+00 6.41909e-12 4.61828e-11 ----------------------------------------------------------------------------------------------------- 20 N 1 -6.844125154332499e-01 -6.844125154436562e-01 1.04063e-11 2.00914e-11 2 -4.999376941863294e-01 -4.999376941846174e-01 1.71196e-12 5.45044e-11 3 7.559834257893979e-01 7.559834257907008e-01 1.30285e-12 1.82195e-11 ----------------------------------------------------------------------------------------------------- 21 N 1 1.578159567280873e+00 1.578159567283710e+00 2.83662e-12 2.28206e-11 2 -2.123999849183437e+00 -2.123999849188991e+00 5.55378e-12 1.31409e-10 3 6.911261841602709e-01 6.911261841661975e-01 5.92659e-12 4.54412e-11 ----------------------------------------------------------------------------------------------------- 22 N 1 2.352442889055392e+00 2.352442889044143e+00 1.12497e-11 1.28563e-10 2 -6.444698234473073e-02 -6.444698235717596e-02 1.24452e-11 1.44744e-09 * 3 -1.691182779878708e+00 -1.691182779874478e+00 4.23062e-12 3.04949e-11 ----------------------------------------------------------------------------------------------------- 23 N 1 5.709321988550855e-01 5.709321988583909e-01 3.30536e-12 1.15470e-11 2 -4.387596433273467e-01 -4.387596433423569e-01 1.50102e-11 1.88395e-11 3 5.489982082937356e-01 5.489982083052618e-01 1.15262e-11 1.07530e-10 ----------------------------------------------------------------------------------------------------- 24 N 1 -1.252648574366424e+00 -1.252648574359794e+00 6.63047e-12 4.87788e-11 2 -6.054399664104667e-01 -6.054399664048058e-01 5.66092e-12 1.05165e-10 3 2.119778960846853e+00 2.119778960858155e+00 1.13012e-11 8.08349e-11 ----------------------------------------------------------------------------------------------------- 25 N 1 -2.224595006174188e+00 -2.224595006162948e+00 1.12403e-11 1.05948e-10 2 -8.899090482651837e-01 -8.899090482669899e-01 1.80622e-12 1.35073e-11 3 1.177342075615102e+00 1.177342075612302e+00 2.80065e-12 2.05446e-10 ----------------------------------------------------------------------------------------------------- 26 N 1 1.219515313123556e+00 1.219515313108979e+00 1.45772e-11 5.36433e-11 2 3.819100884037075e+00 3.819100884028170e+00 8.90488e-12 4.97442e-11 3 -1.390884927820005e-01 -1.390884927767560e-01 5.24453e-12 7.10434e-11 ----------------------------------------------------------------------------------------------------- 27 N 1 -5.493458272678258e-01 -5.493458272728193e-01 4.99356e-12 2.35986e-10 2 2.742649640802314e-01 2.742649640744468e-01 5.78454e-12 1.12187e-10 3 1.646538735335386e+00 1.646538735335780e+00 3.93463e-13 2.70997e-11 ----------------------------------------------------------------------------------------------------- 28 N 1 -4.776756326628547e-01 -4.776756326632403e-01 3.85525e-13 1.52042e-10 2 2.019598811911421e-01 2.019598811900447e-01 1.09748e-12 4.62992e-11 3 9.344932990945714e-01 9.344932990989503e-01 4.37894e-12 1.23503e-10 ----------------------------------------------------------------------------------------------------- 29 N 1 -1.025669656115183e+00 -1.025669656126203e+00 1.10201e-11 1.39860e-10 2 -1.996143371145461e+00 -1.996143371158726e+00 1.32652e-11 1.17308e-10 3 2.263655626264759e+00 2.263655626255086e+00 9.67360e-12 8.03868e-11 ----------------------------------------------------------------------------------------------------- 30 N 1 1.534004359414362e+00 1.534004359444354e+00 2.99918e-11 1.11170e-10 2 1.383861665440453e+00 1.383861665446856e+00 6.40310e-12 3.86928e-11 3 -5.883680845185039e-01 -5.883680845415207e-01 2.30168e-11 6.56843e-11 ----------------------------------------------------------------------------------------------------- 31 N 1 1.354236867029279e+00 1.354236867030747e+00 1.46838e-12 5.04473e-10 * 2 9.892103737675259e-01 9.892103737610486e-01 6.47726e-12 3.05295e-11 3 1.730235217855343e+00 1.730235217847724e+00 7.61857e-12 7.26286e-12 ----------------------------------------------------------------------------------------------------- 32 N 1 -6.614214660088953e-01 -6.614214660055899e-01 3.30536e-12 5.06184e-10 * 2 1.721654447214064e-01 1.721654447569401e-01 3.55336e-11 3.24193e-11 3 -1.283401540450220e-01 -1.283401540462670e-01 1.24500e-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 2.173925549540191e-01 2.52356e-12 1.18605e-09 2 -2.841375632733912e-01 -2.841375632704971e-01 2.89418e-12 2.49813e-11 3 2.379218977078822e-01 2.379218977070430e-01 8.39218e-13 5.23470e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -7.502672381210089e-01 -7.502672381289076e-01 7.89868e-12 6.10514e-11 2 1.589344124143770e-01 1.589344124481812e-01 3.38042e-11 7.30150e-11 3 3.205480146627235e-01 3.205480146806037e-01 1.78802e-11 1.34566e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -1.466359475637397e+00 -1.466359475643560e+00 6.16263e-12 1.29982e-10 2 3.333866543154140e-01 3.333866543203511e-01 4.93716e-12 3.41513e-09 3 -7.760309795139390e-01 -7.760309794873672e-01 2.65717e-11 1.78890e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 1.083597438528398e+00 1.083597438524649e+00 3.74922e-12 1.32638e-09 2 -1.629638584118037e+00 -1.629638584104383e+00 1.36544e-11 1.62608e-10 3 1.334516261540987e+00 1.334516261528897e+00 1.20899e-11 2.69504e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -2.678725069828555e-01 -2.678725069965874e-01 1.37320e-11 4.38926e-11 2 1.192760228300233e-01 1.192760228131275e-01 1.68958e-11 2.70022e-10 3 -2.633446114396466e-01 -2.633446114444830e-01 4.83641e-12 3.95144e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 1.581672890812469e+00 1.581672890771705e+00 4.07638e-11 9.51148e-11 2 -3.372981856548976e-01 -3.372981857079511e-01 5.30535e-11 5.06534e-10 3 -1.434690309713256e+00 -1.434690309700545e+00 1.27107e-11 8.27324e-10 ----------------------------------------------------------------------------------------------------- 7 Ti 1 3.392819064456354e-01 3.392819064393741e-01 6.26132e-12 2.51309e-11 2 -4.557084636856351e-01 -4.557084636868957e-01 1.26060e-12 1.01741e-10 3 6.270633560184183e-01 6.270633560088422e-01 9.57612e-12 7.62610e-11 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -1.374590311919339e+00 -1.374590311871397e+00 4.79423e-11 1.50107e-09 2 -1.181388154659320e+00 -1.181388154634984e+00 2.43368e-11 1.58541e-10 3 1.909865326762168e+00 1.909865326766782e+00 4.61386e-12 9.09629e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 6.164813006753322e-01 6.164813006837196e-01 8.38740e-12 1.77136e-10 2 1.550643349325788e+00 1.550643349319033e+00 6.75504e-12 5.09202e-10 3 -8.666301464133931e-01 -8.666301464072778e-01 6.11533e-12 1.09981e-09 ----------------------------------------------------------------------------------------------------- 10 Ti 1 3.994635560959963e-01 3.994635561107736e-01 1.47773e-11 1.73247e-09 2 -3.863439707872544e-01 -3.863439707792810e-01 7.97340e-12 2.06839e-10 3 -1.137590510616384e-01 -1.137590510536043e-01 8.03416e-12 2.01747e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -7.128660211300331e-02 -7.128660205962330e-02 5.33800e-11 4.21924e-10 2 -8.244354274546519e-01 -8.244354274533973e-01 1.25466e-12 1.81726e-10 3 -2.048616256615029e+00 -2.048616256618446e+00 3.41682e-12 4.80389e-11 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -7.552677486725887e-01 -7.552677486589507e-01 1.36380e-11 1.23242e-09 2 1.815567178790489e-01 1.815567179044439e-01 2.53950e-11 1.22772e-10 3 1.441905677069362e-01 1.441905676804900e-01 2.64462e-11 8.12999e-11 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -1.115343778911126e+00 -1.115343778942033e+00 3.09066e-11 8.04095e-11 2 1.645505567368291e+00 1.645505567344632e+00 2.36595e-11 6.07549e-10 3 1.183772656734734e-01 1.183772657205467e-01 4.70733e-11 9.67426e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 5.693351157500315e-01 5.693351156997580e-01 5.02735e-11 3.79105e-11 2 3.437710271820977e-01 3.437710271450554e-01 3.70424e-11 6.22551e-11 3 -2.196816444281836e-01 -2.196816444375753e-01 9.39171e-12 2.29974e-10 ----------------------------------------------------------------------------------------------------- 15 Ti 1 2.777896733495785e-01 2.777896733460808e-01 3.49776e-12 4.26719e-11 2 1.968627561174308e-01 1.968627560522836e-01 6.51472e-11 1.48551e-09 3 1.441306530297673e-02 1.441306534101464e-02 3.80379e-11 2.99419e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -9.509260106635126e-01 -9.509260106446347e-01 1.88779e-11 3.99980e-11 2 -6.449961977867168e-01 -6.449961977825773e-01 4.13947e-12 2.78710e-09 3 -4.038640698814268e-01 -4.038640698558303e-01 2.55965e-11 1.20952e-10 ----------------------------------------------------------------------------------------------------- 17 Ti 1 1.890782682793010e-01 1.890782682702085e-01 9.09253e-12 3.65052e-11 2 4.485838560095320e-01 4.485838560383793e-01 2.88473e-11 8.15549e-10 3 1.542676653215014e-01 1.542676653171810e-01 4.32041e-12 2.07561e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -1.049133916870462e+00 -1.049133916884452e+00 1.39908e-11 4.65154e-10 2 -9.138710708959684e-01 -9.138710709059138e-01 9.94538e-12 2.39335e-09 3 5.081978452699626e-01 5.081978452708756e-01 9.13047e-13 2.10763e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -3.887788309759088e-01 -3.887788309725527e-01 3.35609e-12 8.74266e-10 2 4.655629741877473e-01 4.655629741966203e-01 8.87301e-12 2.88346e-10 3 -5.016092337356333e-01 -5.016092337790510e-01 4.34177e-11 2.71770e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 3.239078272086589e-01 3.239078272088974e-01 2.38476e-13 4.91047e-11 2 -3.145405429532251e-01 -3.145405429477192e-01 5.50587e-12 1.98545e-09 3 -5.936696602423945e-01 -5.936696602481188e-01 5.72431e-12 2.86231e-11 ----------------------------------------------------------------------------------------------------- 21 Ti 1 1.141731664665886e+00 1.141731664689157e+00 2.32707e-11 4.15430e-07 * 2 8.744686843897778e-01 8.744686843984859e-01 8.70815e-12 2.58514e-10 3 1.190370578039292e+00 1.190370578036174e+00 3.11795e-12 4.65894e-11 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -1.131912464244883e+00 -1.131912464272099e+00 2.72158e-11 5.05051e-10 2 7.970040974447601e-01 7.970040974075537e-01 3.72063e-11 9.89691e-10 3 -1.229889244692956e+00 -1.229889244718628e+00 2.56721e-11 2.40009e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 3.746258626176903e-01 3.746258626273273e-01 9.63701e-12 2.11002e-10 2 -1.138691073640919e+00 -1.138691073639047e+00 1.87228e-12 1.91047e-09 3 1.031472959431372e+00 1.031472959439559e+00 8.18723e-12 6.02496e-12 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -5.739381236748015e-01 -5.739381236818987e-01 7.09721e-12 4.44628e-09 * 2 1.727651751467210e-01 1.727651751641855e-01 1.74645e-11 4.69775e-10 3 -1.409404171109679e+00 -1.409404171199483e+00 8.98037e-11 1.91336e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 1.136660724247924e+00 1.136660724274664e+00 2.67395e-11 5.08371e-11 2 7.433164780388257e-01 7.433164780579324e-01 1.91067e-11 1.57569e-09 3 1.376847028996771e+00 1.376847028998676e+00 1.90492e-12 1.61255e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 6.916250837485971e-01 6.916250837788067e-01 3.02096e-11 2.36036e-09 2 5.074371785731399e-01 5.074371786825440e-01 1.09404e-10 5.13883e-10 3 -1.220586677467107e+00 -1.220586677238417e+00 2.28691e-10 3.14161e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -2.003609044495132e-01 -2.003609044122445e-01 3.72687e-11 1.39517e-09 2 -1.568621304148002e+00 -1.568621304198468e+00 5.04654e-11 9.97261e-10 3 -3.615540752369370e-01 -3.615540752874585e-01 5.05215e-11 9.07511e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -3.637271430096607e-01 -3.637271430159789e-01 6.31817e-12 1.94064e-09 2 -1.800208191215137e-01 -1.800208191347442e-01 1.32305e-11 1.96605e-09 3 3.129915659919843e-01 3.129915659897341e-01 2.25020e-12 7.41384e-11 ----------------------------------------------------------------------------------------------------- 29 Ti 1 1.522516534539943e+00 1.522516534600924e+00 6.09810e-11 1.90819e-09 2 4.282872669104729e-01 4.282872669281511e-01 1.76782e-11 2.84902e-10 3 1.254940586039541e+00 1.254940586051160e+00 1.16192e-11 7.69297e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 -6.170399911467473e-03 -6.170399923627120e-03 1.21596e-11 1.85732e-08 * 2 4.862978452120491e-01 4.862978452019499e-01 1.00993e-11 1.02713e-10 3 2.594338543120134e-01 2.594338543212715e-01 9.25804e-12 1.04372e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -4.033829517096707e-01 -4.033829517787343e-01 6.90636e-11 4.27201e-10 2 6.586061865204654e-02 6.586061865430062e-02 2.25409e-12 2.96899e-10 3 6.360244039694711e-02 6.360244035716611e-02 3.97810e-11 1.19530e-09 ----------------------------------------------------------------------------------------------------- 32 Ti 1 4.041580059502621e-01 4.041580059632600e-01 1.29978e-11 1.87130e-10 2 3.401706761819902e-01 3.401706761762886e-01 5.70155e-12 9.64047e-10 3 5.843098523762683e-01 5.843098523848791e-01 8.61078e-12 2.39718e-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 -2.166816514100865e-01 1.66221e-11 8.55043e-10 2 -1.226025721725008e+00 -1.226025721795227e+00 7.02183e-11 3.68488e-10 3 1.478922204863858e+00 1.478922204874932e+00 1.10740e-11 6.02756e-11 ----------------------------------------------------------------------------------------------------- 2 N 1 2.008042085284313e+00 2.008042085293298e+00 8.98437e-12 1.12323e-10 2 -9.883590763793495e-01 -9.883590765319712e-01 1.52622e-10 3.53299e-10 3 2.244124919951607e+00 2.244124919870110e+00 8.14975e-11 1.21173e-08 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 -1.573537542356834e+00 -1.573537542374054e+00 1.72200e-11 5.52061e-11 2 1.516981997334744e+00 1.516981997195944e+00 1.38800e-10 4.00981e-10 3 -2.940011372248330e+00 -2.940011372260794e+00 1.24638e-11 5.78009e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 5.439226747538840e-01 5.439226747944313e-01 4.05473e-11 4.58354e-10 2 -5.849765784449813e-01 -5.849765784099461e-01 3.50352e-11 4.28499e-10 3 5.255434952249123e-01 5.255434952157522e-01 9.16012e-12 1.23989e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.122927309434970e+00 -1.122927309442925e+00 7.95475e-12 6.80835e-11 2 9.625594067689569e-01 9.625594067745887e-01 5.63183e-12 5.36963e-11 3 3.825209626430048e-01 3.825209626454596e-01 2.45476e-12 5.46660e-11 ----------------------------------------------------------------------------------------------------- 6 N 1 -6.732007854727320e-02 -6.732007855514154e-02 7.86833e-12 7.52359e-10 2 7.560040533672427e-02 7.560040535248261e-02 1.57583e-11 1.47161e-10 3 2.029091443516278e+00 2.029091443523771e+00 7.49312e-12 3.37497e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -4.463110065568287e-01 -4.463110065434557e-01 1.33730e-11 9.93826e-11 2 4.224729915561224e-01 4.224729915436429e-01 1.24795e-11 8.55353e-10 3 -3.493255576707929e-01 -3.493255576650548e-01 5.73808e-12 1.66066e-10 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -1.001116827949321e+00 -1.001116827962883e+00 1.35623e-11 2.01139e-10 2 1.484776709995369e+00 1.484776710034064e+00 3.86946e-11 1.29441e-10 3 -8.618687865372847e-01 -8.618687865439317e-01 6.64702e-12 3.23363e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 6.264004697973419e-01 6.264004698128556e-01 1.55137e-11 8.83605e-11 2 -9.902925236647325e-01 -9.902925236494715e-01 1.52610e-11 5.64496e-10 3 -7.793336065212274e-01 -7.793336065118793e-01 9.34808e-12 2.71311e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 1.724662529340230e+00 1.724662529330559e+00 9.67093e-12 2.38970e-10 2 -5.943760820538988e-01 -5.943760820560924e-01 2.19358e-12 1.79153e-10 3 -6.577525017907968e-01 -6.577525017985754e-01 7.77856e-12 1.38899e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 1.306850661170825e+00 1.306850661147558e+00 2.32667e-11 6.55287e-11 2 -7.754842531088257e-01 -7.754842531388658e-01 3.00401e-11 2.26244e-10 3 1.050890187228673e+00 1.050890187236191e+00 7.51732e-12 2.01408e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -1.358447389414571e+00 -1.358447389419749e+00 5.17741e-12 1.38695e-10 2 9.143043710115878e-01 9.143043709544573e-01 5.71305e-11 1.97497e-10 3 1.068008210030317e+00 1.068008210084537e+00 5.42200e-11 4.88405e-10 ----------------------------------------------------------------------------------------------------- 13 N 1 -9.698171929922773e-01 -9.698171930088381e-01 1.65608e-11 2.61000e-09 * 2 1.266599310900663e+00 1.266599310880633e+00 2.00300e-11 2.27634e-09 * 3 2.254982483181860e+00 2.254982483175886e+00 5.97389e-12 2.07510e-11 ----------------------------------------------------------------------------------------------------- 14 N 1 4.128431015252916e-01 4.128431015507513e-01 2.54597e-11 7.93930e-10 2 -9.685245322075424e-01 -9.685245322022287e-01 5.31375e-12 1.26556e-10 3 1.527269187882812e+00 1.527269187867209e+00 1.56033e-11 4.23042e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -1.411792926522762e+00 -1.411792926504755e+00 1.80078e-11 8.21305e-11 2 -3.928971908348366e-01 -3.928971908231197e-01 1.17169e-11 2.72776e-10 3 -3.182193214807644e+00 -3.182193214814597e+00 6.95222e-12 2.42751e-09 * ----------------------------------------------------------------------------------------------------- 16 Cu 1 -7.999775135670318e-01 -7.999775135444434e-01 2.25885e-11 1.41328e-10 2 1.069501710959908e-01 1.069501710969838e-01 9.92983e-13 3.02504e-10 3 8.390816030952803e-03 8.390816071875975e-03 4.09232e-11 5.81135e-09 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 1.490416354596001e+00 1.490416354572078e+00 2.39231e-11 8.72691e-11 2 1.073918529881810e+00 1.073918529869771e+00 1.20390e-11 1.52904e-10 3 1.269167290867114e+00 1.269167290874373e+00 7.25842e-12 3.55298e-11 ----------------------------------------------------------------------------------------------------- 18 N 1 2.495765337817912e+00 2.495765337800542e+00 1.73701e-11 2.21229e-09 * 2 -2.872461898673226e+00 -2.872461898647694e+00 2.55320e-11 4.45618e-10 3 -4.471475610581336e+00 -4.471475610591518e+00 1.01821e-11 3.79087e-10 ----------------------------------------------------------------------------------------------------- 19 N 1 -5.940722513499054e-01 -5.940722513486347e-01 1.27065e-12 2.22810e-11 2 1.810840096693314e+00 1.810840096694795e+00 1.48059e-12 9.33758e-11 3 -4.417758773253028e+00 -4.417758773222185e+00 3.08429e-11 3.29562e-09 * ----------------------------------------------------------------------------------------------------- 20 N 1 -5.094192836915881e+00 -5.094192836893933e+00 2.19478e-11 3.21957e-10 2 5.118442917425277e-01 5.118442917480435e-01 5.51581e-12 5.67416e-11 3 3.714535723951269e+00 3.714535723935954e+00 1.53157e-11 1.39925e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 -2.968983124600115e+00 -2.968983124565855e+00 3.42602e-11 1.69604e-10 2 1.077768356961753e+00 1.077768356925118e+00 3.66343e-11 1.19869e-09 3 1.249697755156011e+00 1.249697755153708e+00 2.30327e-12 1.21443e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 8.431327544224270e-01 8.431327544322706e-01 9.84368e-12 1.91957e-10 2 6.221800057329064e-01 6.221800057847511e-01 5.18446e-11 1.22276e-10 3 8.348951358528468e-01 8.348951358418452e-01 1.10016e-11 6.68458e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 2.866276416726462e-01 2.866276416786443e-01 5.99809e-12 2.94508e-11 2 3.508191169012914e-01 3.508191168756816e-01 2.56098e-11 5.76071e-11 3 -4.587916736924618e-02 -4.587916737073606e-02 1.48988e-12 1.98545e-10 ----------------------------------------------------------------------------------------------------- 24 N 1 3.584297017846643e+00 3.584297017904819e+00 5.81761e-11 1.66092e-10 2 -1.200047012359975e+00 -1.200047012352390e+00 7.58527e-12 8.20097e-11 3 2.395393793208695e+00 2.395393793205983e+00 2.71250e-12 1.61959e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.606062572933763e+00 -1.606062572955621e+00 2.18578e-11 9.96125e-11 2 -1.816558090172739e+00 -1.816558090172522e+00 2.17160e-13 7.20604e-10 3 -3.879408191300965e-01 -3.879408191011989e-01 2.88977e-11 9.65477e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -3.204808590382276e+00 -3.204808590358641e+00 2.36349e-11 8.67133e-11 2 -1.252087629193333e+00 -1.252087629156847e+00 3.64859e-11 6.16220e-11 3 -1.222106340649563e+00 -1.222106340649632e+00 6.86118e-14 1.64997e-09 * ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.999187401305247e+00 2.999187401305160e+00 8.70415e-14 1.88403e-10 2 -9.799777525190855e-01 -9.799777524906577e-01 2.84278e-11 3.23825e-10 3 -3.332945424108964e-02 -3.332945422150168e-02 1.95880e-11 9.23296e-11 ----------------------------------------------------------------------------------------------------- 28 N 1 1.937662391580269e+00 1.937662391594122e+00 1.38529e-11 4.79776e-11 2 -1.136402748187139e+00 -1.136402748183625e+00 3.51452e-12 1.78361e-10 3 -1.741191685380689e+00 -1.741191685387516e+00 6.82676e-12 5.04921e-10 ----------------------------------------------------------------------------------------------------- 29 N 1 1.422975370623916e+00 1.422975370499938e+00 1.23978e-10 5.74720e-10 2 5.374667758745664e+00 5.374667758692973e+00 5.26912e-11 3.36680e-10 3 -1.722120012711624e+00 -1.722120012640230e+00 7.13938e-11 4.47589e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 -2.473492096712044e-01 -2.473492097175045e-01 4.63001e-11 1.77702e-10 2 -5.084512281543233e-01 -5.084512281488325e-01 5.49083e-12 6.90122e-11 3 1.329116166596037e+00 1.329116166616469e+00 2.04323e-11 4.18949e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -1.909057360293971e+00 -1.909057360274381e+00 1.95892e-11 1.22869e-09 2 -3.133140531606792e-01 -3.133140531630772e-01 2.39797e-12 9.75899e-10 3 -1.042728892953019e+00 -1.042728892933241e+00 1.97784e-11 2.46486e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 2.909669593145500e+00 2.909669593158094e+00 1.25944e-11 1.88833e-10 2 -9.720471498197502e-01 -9.720471498259081e-01 6.15796e-12 3.14523e-10 3 4.924660196595188e-01 4.924660196286503e-01 3.08684e-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 = ----------------------- = 5.87707e-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.