!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 Supported species : Cu Zr 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 = 3.587869644165039 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 1.335862814786982e-02 1.335862814737854e-02 4.91281e-13 1.33632e-12 2 -1.675854142612418e+00 -1.675854142611914e+00 5.04263e-13 1.06715e-12 3 -1.837604179957025e+00 -1.837604179957984e+00 9.59011e-13 2.75919e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.131275945637171e+00 -2.131275945638269e+00 1.09734e-12 2.84985e-11 2 2.072830509749107e+00 2.072830509748428e+00 6.79012e-13 1.51208e-11 3 3.562861498778678e-01 3.562861498757192e-01 2.14856e-12 2.41250e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.042581646257591e+00 1.042581646257745e+00 1.54543e-13 2.57656e-11 2 -3.823794080123459e-01 -3.823794080129369e-01 5.90972e-13 2.04045e-11 3 -4.580069567110842e-01 -4.580069567130922e-01 2.00800e-12 2.39976e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 2.897060302431967e-01 2.897060302445404e-01 1.34365e-12 2.26049e-11 2 2.272573483872992e+00 2.272573483869460e+00 3.53229e-12 1.36118e-11 3 1.914879094660916e+00 1.914879094659385e+00 1.53078e-12 1.72842e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.555881306743502e+00 1.555881306744484e+00 9.82325e-13 2.57115e-10 * 2 -1.928738689957324e+00 -1.928738689962081e+00 4.75708e-12 2.50007e-11 3 5.758883206209878e-01 5.758883206182182e-01 2.76967e-12 1.80020e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.810054983557429e-01 -1.810054983540408e-01 1.70211e-12 5.18810e-12 2 6.924846801919139e-01 6.924846801937988e-01 1.88494e-12 5.96900e-12 3 4.236311774916456e-01 4.236311774963151e-01 4.66949e-12 1.82670e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 5.752101147415407e-01 5.752101147419659e-01 4.25215e-13 1.68893e-11 2 -3.151303095651218e+00 -3.151303095647174e+00 4.04388e-12 7.71827e-11 3 -3.611239412406614e+00 -3.611239412403276e+00 3.33777e-12 3.90639e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.192638991028095e+00 -1.192638991031349e+00 3.25406e-12 1.83036e-11 2 -5.584691386815989e-01 -5.584691386882388e-01 6.63991e-12 1.95880e-11 3 -8.065308916288404e-01 -8.065308916286952e-01 1.45217e-13 3.74301e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -8.951389674284531e-02 -8.951389674551057e-02 2.66526e-12 2.09135e-11 2 -3.975832201534540e-01 -3.975832201540339e-01 5.79869e-13 1.29280e-11 3 -3.020189199870693e-01 -3.020189199840136e-01 3.05567e-12 3.60534e-12 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.118174736115469e+00 -1.118174736111463e+00 4.00635e-12 4.70668e-11 2 9.500356392988126e-01 9.500356392980979e-01 7.14762e-13 6.93641e-11 3 -1.433047971341839e+00 -1.433047971344413e+00 2.57372e-12 6.32876e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.095297480657413e+00 -1.095297480661109e+00 3.69571e-12 1.03613e-11 2 -1.515854150281836e+00 -1.515854150281972e+00 1.35669e-13 3.74591e-11 3 1.713905795768560e+00 1.713905795767307e+00 1.25344e-12 1.65503e-10 * ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.476263349308514e-01 3.476263349304983e-01 3.53051e-13 3.70540e-11 2 4.914797496077440e-01 4.914797496129866e-01 5.24258e-12 1.92403e-11 3 -2.969031043454887e-01 -2.969031043502003e-01 4.71162e-12 3.15668e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.998795261849428e+00 -1.998795261854077e+00 4.64961e-12 6.49458e-11 2 -3.368934262932907e+00 -3.368934262939658e+00 6.75104e-12 1.46749e-11 3 -4.241435243920325e+00 -4.241435243924743e+00 4.41780e-12 1.32401e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.254512872725817e+00 1.254512872732584e+00 6.76681e-12 4.28176e-10 * 2 2.551723902757506e+00 2.551723902767943e+00 1.04365e-11 1.53060e-11 3 -1.534792668268776e+00 -1.534792668265436e+00 3.33911e-12 3.49361e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.618583082028624e+00 3.618583082029305e+00 6.81233e-13 4.36984e-12 2 -4.225738509520719e+00 -4.225738509520554e+00 1.64313e-13 2.74145e-11 3 5.503234170664628e-01 5.503234170646318e-01 1.83098e-12 5.06544e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -2.354404621889331e-01 -2.354404622134012e-01 2.44681e-11 6.21235e-11 2 3.358804773063643e+00 3.358804773065279e+00 1.63558e-12 9.43734e-11 3 1.963579082479759e+00 1.963579082478914e+00 8.44880e-13 1.55278e-10 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 -4.126659975765344e-01 -4.126659975693957e-01 7.13873e-12 1.91960e-11 2 -2.675970776854508e-01 -2.675970776918700e-01 6.41914e-12 3.49082e-11 3 -5.411453268874682e-01 -5.411453268820080e-01 5.46019e-12 2.26544e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 4.994019758463882e-01 4.994019758460979e-01 2.90323e-13 1.23926e-11 2 1.144735617278009e+00 1.144735617279491e+00 1.48237e-12 6.16018e-11 3 7.046175237250329e-01 7.046175237235819e-01 1.45106e-12 5.36760e-12 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.167069025397192e+00 1.167069025397869e+00 6.77014e-13 1.24525e-11 2 -4.483274096640996e-01 -4.483274096738561e-01 9.75658e-12 1.91500e-11 3 -1.910444944549218e-01 -1.910444944557417e-01 8.19900e-13 2.82569e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.313884860353917e-01 -3.313884860409340e-01 5.54223e-12 3.34086e-11 2 1.408096711219718e+00 1.408096711216503e+00 3.21498e-12 9.11435e-11 3 7.975027332949930e-02 7.975027332864089e-02 8.58411e-13 1.04433e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.637683370526924e+00 -1.637683370524502e+00 2.42251e-12 5.11424e-11 2 -1.797951392690055e-01 -1.797951392732604e-01 4.25482e-12 4.31939e-11 3 1.056158736874464e+00 1.056158736873148e+00 1.31584e-12 2.21332e-10 * ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.053171599830333e+00 1.053171599837633e+00 7.29972e-12 1.26966e-10 2 3.243171747948518e+00 3.243171747957369e+00 8.85159e-12 6.36833e-11 3 3.057766419945237e+00 3.057766419960690e+00 1.54525e-11 2.54006e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -4.157543584465657e-01 -4.157543584422697e-01 4.29595e-12 3.91983e-11 2 3.626290308441292e-01 3.626290308447440e-01 6.14786e-13 2.33747e-11 3 -3.693148418738178e-01 -3.693148418729824e-01 8.35443e-13 1.55090e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 3.241658500002027e-02 3.241658499986443e-02 1.55848e-13 1.95250e-11 2 4.176344040517829e-01 4.176344040545681e-01 2.78522e-12 2.25874e-11 3 -7.062522570087061e-01 -7.062522570057604e-01 2.94564e-12 1.99406e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -3.273620587896287e-01 -3.273620587921772e-01 2.54852e-12 3.51867e-11 2 -1.405360246551564e+00 -1.405360246555646e+00 4.08162e-12 1.96615e-10 * 3 -7.971765399808220e-02 -7.971765399785441e-02 2.27790e-13 3.17167e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -8.062300889549451e-01 -8.062300889601566e-01 5.21150e-12 2.07188e-11 2 1.148542686506774e+00 1.148542686506972e+00 1.97842e-13 1.06712e-10 3 -1.174114044505676e+00 -1.174114044505257e+00 4.18332e-13 4.87919e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.802328809686955e+00 1.802328809677519e+00 9.43601e-12 3.64335e-11 2 -3.849310204014863e+00 -3.849310204014230e+00 6.33271e-13 2.70362e-12 3 7.159130070190033e-01 7.159130070199353e-01 9.32032e-13 5.65059e-12 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.164114450453843e+00 -2.164114450454673e+00 8.30447e-13 4.21339e-11 2 2.213429438718046e+00 2.213429438721245e+00 3.19966e-12 1.07034e-10 3 2.823839940868764e-02 2.823839940487694e-02 3.81070e-12 2.07433e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.838968223321274e+00 -1.838968223323985e+00 2.71072e-12 2.63227e-11 2 -1.317516336450171e+00 -1.317516336450232e+00 6.08402e-14 1.51794e-11 3 4.100050692677837e-01 4.100050692743376e-01 6.55387e-12 1.96259e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 6.028077674805713e-01 6.028077674819506e-01 1.37934e-12 9.49907e-12 2 2.961908211793138e+00 2.961908211793615e+00 4.77396e-13 6.55049e-11 3 1.782901220468619e+00 1.782901220470952e+00 2.33280e-12 7.81590e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.217821660035280e+00 1.217821660032468e+00 2.81242e-12 3.06832e-11 2 -1.457270231205887e+00 -1.457270231206442e+00 5.54889e-13 2.17368e-11 3 1.662216309981263e+00 1.662216309981587e+00 3.24629e-13 3.55478e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 9.038318675844706e-01 9.038318675833870e-01 1.08369e-12 1.63258e-11 2 8.399506757430323e-01 8.399506757456487e-01 2.61646e-12 1.92983e-11 3 5.871079693099477e-01 5.871079693082362e-01 1.71152e-12 1.51388e-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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 1.34948e-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 = Zr | a0 = 4.55288028717041 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 1.151553380900339e+00 1.151553380892279e+00 8.06022e-12 4.47344e-11 2 1.193722506011967e+00 1.193722506016566e+00 4.59921e-12 1.46663e-11 3 1.130654715897505e+00 1.130654715901402e+00 3.89644e-12 5.82003e-11 ----------------------------------------------------------------------------------------------------- 2 Zr 1 1.691051584152562e-01 1.691051584195374e-01 4.28121e-12 3.99782e-11 2 -3.229510107272845e-01 -3.229510107163490e-01 1.09355e-11 7.32489e-11 3 -2.076244247663284e-01 -2.076244247624879e-01 3.84059e-12 4.90041e-12 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -3.481925459059506e-01 -3.481925459099877e-01 4.03710e-12 2.44116e-11 2 -8.706955468201968e-01 -8.706955468139267e-01 6.27010e-12 4.94915e-12 3 -4.506185023861443e-01 -4.506185023881057e-01 1.96138e-12 1.30332e-11 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -2.150196395800656e-01 -2.150196395887795e-01 8.71392e-12 1.71136e-11 2 -8.369512604490181e-02 -8.369512604148707e-02 3.41474e-12 4.62858e-11 3 8.220926821468695e-02 8.220926822150992e-02 6.82297e-12 4.20924e-12 ----------------------------------------------------------------------------------------------------- 5 Zr 1 3.170070441794641e-01 3.170070441769958e-01 2.46830e-12 2.12099e-11 2 1.063805181615213e+00 1.063805181616623e+00 1.40910e-12 2.66887e-11 3 1.138573878476661e+00 1.138573878476470e+00 1.91180e-13 8.78702e-11 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -1.124443112117696e+00 -1.124443112114220e+00 3.47677e-12 5.67844e-11 2 -2.238789034602262e-01 -2.238789034715847e-01 1.13585e-11 7.65279e-11 3 9.790602038417998e-01 9.790602038414544e-01 3.45390e-13 3.98030e-11 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -4.417927758562398e-01 -4.417927758499842e-01 6.25555e-12 1.11894e-11 2 7.307573781653165e-01 7.307573781598582e-01 5.45830e-12 5.17695e-11 3 -6.262458469933778e-01 -6.262458469884535e-01 4.92428e-12 1.63223e-10 ----------------------------------------------------------------------------------------------------- 8 Zr 1 1.026273894360163e+00 1.026273894364012e+00 3.84937e-12 4.32676e-11 2 -4.105871639187225e-02 -4.105871638982966e-02 2.04260e-12 6.45374e-11 3 -6.608237366584548e-01 -6.608237366663744e-01 7.91955e-12 7.22957e-11 ----------------------------------------------------------------------------------------------------- 9 Zr 1 3.540007072064024e-01 3.540007071878563e-01 1.85461e-11 1.12805e-11 2 -6.048421647847141e-01 -6.048421647847164e-01 2.33147e-15 8.76066e-12 3 -5.787036295453583e-01 -5.787036295517259e-01 6.36768e-12 2.81064e-11 ----------------------------------------------------------------------------------------------------- 10 Zr 1 2.694132226760304e-01 2.694132226789032e-01 2.87287e-12 5.62957e-11 2 -8.244782911072447e-01 -8.244782910980529e-01 9.19176e-12 4.95991e-11 3 7.410630170243018e-01 7.410630170295905e-01 5.28877e-12 6.70876e-11 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -7.895661638220329e-01 -7.895661638011908e-01 2.08421e-11 7.56472e-11 2 6.878818302571189e-01 6.878818302631453e-01 6.02640e-12 2.95485e-11 3 -1.356073832457755e+00 -1.356073832425494e+00 3.22617e-11 2.76996e-11 ----------------------------------------------------------------------------------------------------- 12 Zr 1 3.917617732270388e-01 3.917617732253932e-01 1.64563e-12 2.98485e-11 2 5.852301469465973e-01 5.852301469423556e-01 4.24161e-12 1.68245e-11 3 6.323971208562018e-01 6.323971208545669e-01 1.63491e-12 1.08424e-10 ----------------------------------------------------------------------------------------------------- 13 Zr 1 4.414473582144666e-01 4.414473582163674e-01 1.90076e-12 4.93672e-12 2 7.455616859736185e-01 7.455616859704615e-01 3.15703e-12 6.69831e-12 3 9.673124112875966e-01 9.673124112937550e-01 6.15841e-12 9.16045e-12 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -1.529628479379163e+00 -1.529628479374700e+00 4.46310e-12 1.92546e-11 2 -1.221327384755303e+00 -1.221327384755044e+00 2.58904e-13 2.14573e-11 3 1.290135348603508e+00 1.290135348603839e+00 3.31069e-13 2.10034e-11 ----------------------------------------------------------------------------------------------------- 15 Zr 1 -1.010500984200511e+00 -1.010500984193108e+00 7.40319e-12 9.20626e-11 2 3.465772263767165e-01 3.465772263869406e-01 1.02242e-11 2.25623e-10 * 3 -3.459048201484274e-01 -3.459048201484576e-01 3.01981e-14 8.78803e-11 ----------------------------------------------------------------------------------------------------- 16 Zr 1 6.677648192847326e-01 6.677648192791029e-01 5.62972e-12 2.04509e-11 2 -9.637690124916621e-01 -9.637690124886794e-01 2.98273e-12 2.63821e-10 * 3 -3.221254149376501e-01 -3.221254149325132e-01 5.13695e-12 9.98885e-11 ----------------------------------------------------------------------------------------------------- 17 Zr 1 7.772668382988125e-01 7.772668382963629e-01 2.44960e-12 8.91901e-11 2 6.572154142241854e-01 6.572154142325807e-01 8.39528e-12 3.14342e-11 3 5.010991518151656e-01 5.010991518159005e-01 7.34857e-13 3.09622e-11 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -9.475582078165915e-01 -9.475582078148393e-01 1.75215e-12 2.43403e-11 2 -1.406864477369592e+00 -1.406864477363501e+00 6.09113e-12 2.36049e-11 3 3.317175482797046e-01 3.317175482735836e-01 6.12099e-12 2.97640e-11 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -4.135345858202237e-01 -4.135345858239018e-01 3.67806e-12 1.50427e-11 2 1.003572652711901e+00 1.003572652709615e+00 2.28573e-12 3.71494e-11 3 -1.058826160270596e+00 -1.058826160265082e+00 5.51403e-12 2.92282e-11 ----------------------------------------------------------------------------------------------------- 20 Zr 1 6.134583286595124e-01 6.134583286656490e-01 6.13654e-12 7.00265e-11 2 -3.320080869182372e-01 -3.320080869203599e-01 2.12275e-12 7.24071e-12 3 -4.642058582317725e-01 -4.642058582371976e-01 5.42516e-12 4.56279e-11 ----------------------------------------------------------------------------------------------------- 21 Zr 1 -2.240458282618419e-01 -2.240458282708153e-01 8.97335e-12 2.53205e-11 2 2.150710541243478e-01 2.150710541243713e-01 2.34812e-14 2.45380e-10 * 3 5.457164195997896e-01 5.457164195954914e-01 4.29812e-12 3.29040e-11 ----------------------------------------------------------------------------------------------------- 22 Zr 1 1.659117026045860e-01 1.659117026000163e-01 4.56968e-12 2.28912e-11 2 1.626478488834878e-01 1.626478488878021e-01 4.31424e-12 1.23359e-10 3 1.792035116693371e-01 1.792035116632428e-01 6.09429e-12 1.31825e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -8.411400063516378e-01 -8.411400063512334e-01 4.04343e-13 9.37783e-12 2 9.477756074539211e-01 9.477756074550497e-01 1.12865e-12 3.98792e-13 3 -1.067121881341781e+00 -1.067121881342027e+00 2.46692e-13 5.52780e-12 ----------------------------------------------------------------------------------------------------- 24 Zr 1 4.187561942218254e-01 4.187561942232730e-01 1.44762e-12 9.18582e-12 2 -3.252805471584410e-01 -3.252805471743909e-01 1.59499e-11 2.52333e-11 3 1.393174568677232e-01 1.393174568725492e-01 4.82597e-12 3.23386e-11 ----------------------------------------------------------------------------------------------------- 25 Zr 1 4.054233925523065e-02 4.054233925352183e-02 1.70883e-12 9.40373e-12 2 2.110487200558602e-01 2.110487200552032e-01 6.56947e-13 9.05701e-12 3 3.865756714864725e-01 3.865756714838666e-01 2.60597e-12 4.59353e-11 ----------------------------------------------------------------------------------------------------- 26 Zr 1 1.120874650224314e-01 1.120874650165595e-01 5.87198e-12 2.74030e-11 2 -2.833056861077524e-01 -2.833056861089683e-01 1.21592e-12 1.83700e-10 3 5.287430292916424e-01 5.287430292912240e-01 4.18443e-13 1.85895e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 -1.720839812288972e-01 -1.720839812267873e-01 2.10998e-12 6.34878e-11 2 5.186848603322862e-01 5.186848603343956e-01 2.10942e-12 1.47878e-10 3 -2.837399314752855e-01 -2.837399314811403e-01 5.85482e-12 1.75130e-11 ----------------------------------------------------------------------------------------------------- 28 Zr 1 1.057872500424973e+00 1.057872500427199e+00 2.22600e-12 3.05891e-11 2 -1.067943142442919e+00 -1.067943142442333e+00 5.85976e-13 1.99074e-11 3 -1.058011059089837e+00 -1.058011059088955e+00 8.82183e-13 2.04980e-11 ----------------------------------------------------------------------------------------------------- 29 Zr 1 2.023638151797980e+00 2.023638151816259e+00 1.82796e-11 5.44080e-11 2 1.459928923175589e+00 1.459928923172426e+00 3.16325e-12 8.92413e-11 3 7.794327697974115e-01 7.794327697872264e-01 1.01851e-11 1.59809e-10 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -1.176494526067047e+00 -1.176494526057730e+00 9.31721e-12 3.13742e-11 2 -1.121851454474690e+00 -1.121851454486731e+00 1.20410e-11 4.11684e-11 3 3.278921158553611e-01 3.278921158409822e-01 1.43789e-11 2.63112e-11 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -1.486589676533478e+00 -1.486589676536067e+00 2.58882e-12 5.61191e-06 * 2 4.696579223348750e-01 4.696579223368371e-01 1.96210e-12 8.24158e-11 3 -1.000586626127363e+00 -1.000586626153268e+00 2.59046e-11 6.19227e-11 ----------------------------------------------------------------------------------------------------- 32 Zr 1 7.227296341921319e-01 7.227296341921522e-01 2.03171e-14 3.45245e-11 2 -1.305189407587964e+00 -1.305189407581270e+00 6.69398e-12 2.80773e-11 3 -1.200491914434738e+00 -1.200491914432999e+00 1.73905e-12 3.04783e-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 = 4, direction = 3: |F_model - F_numer| error = ----------------------- = 8.29952e-11 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 Zr | a0 = 4.09760898273862 | (Configuration in file "config-CuZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 1.045153539832390e+00 1.045153539834191e+00 1.80100e-12 1.63316e-11 2 1.348667578922482e+00 1.348667578919826e+00 2.65610e-12 4.33125e-11 3 1.717805182716846e+00 1.717805182715984e+00 8.62643e-13 1.62781e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -7.058890032912163e-01 -7.058890032874192e-01 3.79707e-12 1.17583e-11 2 -2.740659533912486e-01 -2.740659533913187e-01 7.01106e-14 8.02775e-12 3 4.581579463453766e-01 4.581579463155552e-01 2.98214e-11 3.04812e-11 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -1.583525047303153e+00 -1.583525047304067e+00 9.13936e-13 2.46070e-12 2 2.300645409859704e-01 2.300645409813623e-01 4.60809e-12 4.17133e-12 3 -5.295727436373053e-01 -5.295727436340871e-01 3.21820e-12 2.25584e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 7.641806764995926e-01 7.641806765002623e-01 6.69687e-13 4.71561e-11 2 -7.056179093720948e-01 -7.056179093723145e-01 2.19713e-13 1.14585e-11 3 -4.505547466250303e-01 -4.505547466429593e-01 1.79290e-11 1.67930e-10 * ----------------------------------------------------------------------------------------------------- 5 Zr 1 -1.118431931387803e+00 -1.118431931389043e+00 1.23945e-12 3.81177e-11 2 -5.715745723500334e-01 -5.715745723475268e-01 2.50655e-12 1.26674e-10 3 -1.140595118819159e+00 -1.140595118821865e+00 2.70628e-12 7.07834e-11 ----------------------------------------------------------------------------------------------------- 6 Zr 1 1.038851534134478e+00 1.038851534134758e+00 2.79998e-13 2.74385e-11 2 9.201292955227678e-01 9.201292955239649e-01 1.19715e-12 1.69956e-11 3 -1.065873920730655e+00 -1.065873920726781e+00 3.87379e-12 1.65528e-11 ----------------------------------------------------------------------------------------------------- 7 Zr 1 1.310199782373939e+00 1.310199782379239e+00 5.29976e-12 8.49298e-12 2 -1.253681843286943e+00 -1.253681843277635e+00 9.30744e-12 5.40712e-11 3 1.388284294357971e+00 1.388284294356298e+00 1.67311e-12 3.81764e-11 ----------------------------------------------------------------------------------------------------- 8 Zr 1 -1.212221472104327e+00 -1.212221472082659e+00 2.16687e-11 9.59572e-11 2 2.052501107501510e+00 2.052501107494467e+00 7.04281e-12 4.16986e-11 3 1.717398052066332e+00 1.717398052065624e+00 7.07656e-13 9.48863e-12 ----------------------------------------------------------------------------------------------------- 9 Cu 1 1.236911351427501e+00 1.236911351431465e+00 3.96372e-12 1.29898e-11 2 1.994100075121864e-01 1.994100075094480e-01 2.73837e-12 1.85434e-11 3 1.094171753178644e+00 1.094171753183015e+00 4.37095e-12 8.10019e-12 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -1.255436789478408e+00 -1.255436789481039e+00 2.63056e-12 4.97646e-11 2 -2.529080107592315e-01 -2.529080107665666e-01 7.33513e-12 8.99342e-12 3 9.872393144708953e-01 9.872393144664379e-01 4.45743e-12 2.15655e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 5.666180830544889e-02 5.666180827985807e-02 2.55908e-11 4.42132e-11 2 1.178710657280115e-01 1.178710657302865e-01 2.27497e-12 6.69008e-11 3 -2.245239757313585e-01 -2.245239757321903e-01 8.31751e-13 1.35035e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 8.573710906098982e-01 8.573710906241943e-01 1.42960e-11 1.34875e-10 2 -9.725542134522489e-01 -9.725542134698992e-01 1.76503e-11 4.12950e-11 3 -2.850104523932514e-02 -2.850104523991715e-02 5.92016e-13 1.25601e-11 ----------------------------------------------------------------------------------------------------- 13 Zr 1 8.754653350048703e-01 8.754653350066623e-01 1.79201e-12 1.39476e-11 2 4.395842638433913e-01 4.395842638507643e-01 7.37294e-12 9.68653e-12 3 3.472358882517712e-01 3.472358882504673e-01 1.30385e-12 8.60989e-12 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -7.660372548901125e-01 -7.660372548892200e-01 8.92508e-13 9.76843e-11 2 -8.718625283608058e-01 -8.718625283611172e-01 3.11418e-13 1.23241e-11 3 7.331704340185720e-01 7.331704340209477e-01 2.37577e-12 2.16458e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -6.253468109048967e-01 -6.253468109088184e-01 3.92164e-12 1.38952e-11 2 4.140485440078249e-01 4.140485440101569e-01 2.33197e-12 8.10607e-12 3 1.363507475354896e-01 1.363507475359495e-01 4.59965e-13 1.52231e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 2.477662967072828e-01 2.477662967051160e-01 2.16677e-12 1.06510e-11 2 -6.422281067264830e-01 -6.422281067179068e-01 8.57625e-12 3.06858e-11 3 8.588794264526783e-02 8.588794264210624e-02 3.16160e-12 5.58196e-11 ----------------------------------------------------------------------------------------------------- 17 Zr 1 8.694440602656330e-01 8.694440602652743e-01 3.58713e-13 2.77672e-11 2 9.086200806044740e-01 9.086200806074672e-01 2.99327e-12 7.79435e-11 3 -8.986134735756475e-02 -8.986134735790385e-02 3.39104e-13 1.93482e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -4.838830975826439e-01 -4.838830975888826e-01 6.23868e-12 2.74600e-11 2 -1.316335107516787e+00 -1.316335107526255e+00 9.46887e-12 7.23057e-11 3 -8.195840541187320e-01 -8.195840541156805e-01 3.05156e-12 1.11314e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -1.994005355238303e-01 -1.994005355459003e-01 2.20701e-11 2.15227e-11 2 1.197703932717701e+00 1.197703932725138e+00 7.43672e-12 3.56153e-11 3 -8.995332518161842e-01 -8.995332518153276e-01 8.56537e-13 7.37344e-12 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -5.071554273165708e-01 -5.071554273256257e-01 9.05487e-12 6.30829e-12 2 -1.633157987811031e+00 -1.633157987811559e+00 5.28466e-13 1.44966e-11 3 -4.197379302640705e-02 -4.197379302486939e-02 1.53766e-12 1.12226e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 4.653633239401959e-01 4.653633239368639e-01 3.33200e-12 3.27425e-11 2 4.973619886798080e-01 4.973619886704237e-01 9.38427e-12 4.81606e-11 3 8.887158513855296e-01 8.887158513832342e-01 2.29539e-12 1.97832e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -5.732705556704452e-01 -5.732705556646027e-01 5.84244e-12 1.29794e-10 2 -3.137765013063023e-01 -3.137765013086626e-01 2.36033e-12 3.23990e-11 3 3.067029527776263e-01 3.067029527781255e-01 4.99212e-13 1.12721e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -1.109062145642020e+00 -1.109062145640917e+00 1.10356e-12 6.97487e-12 2 1.272625117284025e+00 1.272625117281789e+00 2.23621e-12 1.40545e-11 3 -6.697187403849466e-01 -6.697187403958352e-01 1.08886e-11 1.14155e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 5.307442839836066e-01 5.307442839806301e-01 2.97651e-12 2.81297e-11 2 -1.921754309211972e-01 -1.921754309194005e-01 1.79673e-12 2.00332e-11 3 -1.074887542383348e+00 -1.074887542390166e+00 6.81744e-12 4.27749e-11 ----------------------------------------------------------------------------------------------------- 25 Zr 1 4.280557449445374e-01 4.280557449350476e-01 9.48980e-12 3.73345e-11 2 6.177932039604886e-01 6.177932039617130e-01 1.22435e-12 6.10124e-11 3 -3.999559569442073e-01 -3.999559569504949e-01 6.28758e-12 2.14724e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -2.956455990657934e-01 -2.956455990621690e-01 3.62443e-12 1.70046e-11 2 -1.010095819333815e+00 -1.010095819336196e+00 2.38143e-12 2.05516e-11 3 2.663902250424189e-01 2.663902250394301e-01 2.98889e-12 7.06429e-12 ----------------------------------------------------------------------------------------------------- 27 Zr 1 -8.224348154971800e-01 -8.224348154958463e-01 1.33371e-12 1.28927e-11 2 2.086088462002091e+00 2.086088461999955e+00 2.13651e-12 1.47682e-11 3 2.064521882478747e+00 2.064521882469807e+00 8.93996e-12 2.26290e-11 ----------------------------------------------------------------------------------------------------- 28 Zr 1 1.041533210969176e+00 1.041533210966815e+00 2.36056e-12 2.59874e-11 2 -8.931357458616350e-01 -8.931357458560634e-01 5.57165e-12 2.05722e-11 3 -1.069935922350392e+00 -1.069935922351138e+00 7.46292e-13 2.69962e-12 ----------------------------------------------------------------------------------------------------- 29 Zr 1 2.428745494251926e+00 2.428745494261472e+00 9.54570e-12 1.18225e-11 2 7.897232303218116e-01 7.897232303250992e-01 3.28759e-12 1.73521e-11 3 -1.832255833820946e+00 -1.832255833819296e+00 1.64957e-12 8.31424e-11 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -1.188118061753636e+00 -1.188118061757693e+00 4.05698e-12 6.27480e-11 2 -1.365736880971758e+00 -1.365736880966809e+00 4.94871e-12 2.52163e-11 3 -2.155028230184799e-01 -2.155028230204246e-01 1.94467e-12 1.30107e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -6.090775514037923e-01 -6.090775514134305e-01 9.63818e-12 5.14286e-11 2 -2.386518306364140e-02 -2.386518306495855e-02 1.31715e-12 2.27869e-11 3 -7.446720126667299e-01 -7.446720126565675e-01 1.01624e-11 1.48623e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -1.415114344346478e-01 -1.415114344268900e-01 7.75779e-12 3.92354e-11 2 -7.994206251092872e-01 -7.994206251101437e-01 8.56426e-13 6.76081e-12 3 -8.945296386007162e-01 -8.945296386001348e-01 5.81424e-13 6.93112e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 4.51641e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.51641e-10 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 4.51641e-10 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.