!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 Supported species : Au Pt 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 = Au | a0 = 4.153700065612796 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.082850917759120e+00 1.082850917758599e+00 5.20695e-13 1.76680e-10 * 2 9.356791589698595e-01 9.356791589689196e-01 9.39915e-13 1.90453e-11 3 9.959896835671057e-01 9.959896835824011e-01 1.52954e-11 1.01299e-11 ----------------------------------------------------------------------------------------------------- 2 Au 1 -1.066467404234598e+00 -1.066467404227029e+00 7.56972e-12 1.94578e-12 2 5.910290161040471e-01 5.910290161002946e-01 3.75255e-12 1.30430e-11 3 8.450759854829599e-01 8.450759854826853e-01 2.74669e-13 3.76543e-12 ----------------------------------------------------------------------------------------------------- 3 Au 1 -3.294288760697628e-01 -3.294288760680365e-01 1.72629e-12 6.46921e-12 2 6.566701937745978e-01 6.566701937759437e-01 1.34592e-12 1.46316e-11 3 -5.335181853736818e-01 -5.335181853680970e-01 5.58475e-12 1.44175e-11 ----------------------------------------------------------------------------------------------------- 4 Au 1 1.028533149289009e+00 1.028533149292553e+00 3.54405e-12 1.85361e-11 2 -2.996070025723747e-01 -2.996070025704154e-01 1.95927e-12 1.06910e-11 3 -2.185994134763864e-01 -2.185994134686693e-01 7.71713e-12 2.13223e-11 ----------------------------------------------------------------------------------------------------- 5 Au 1 7.738142869753796e-01 7.738142869961703e-01 2.07907e-11 4.31020e-11 2 1.967578097503651e-01 1.967578097498744e-01 4.90691e-13 7.23416e-12 3 7.123810597502617e-01 7.123810597422632e-01 7.99849e-12 2.60741e-11 ----------------------------------------------------------------------------------------------------- 6 Au 1 -1.201599648197429e+00 -1.201599648188606e+00 8.82294e-12 4.36637e-11 2 4.269630847241915e-03 4.269630849696206e-03 2.45429e-12 9.15426e-12 3 1.182520767123345e+00 1.182520767121857e+00 1.48770e-12 2.35483e-11 ----------------------------------------------------------------------------------------------------- 7 Au 1 4.401044439954850e-01 4.401044440002017e-01 4.71662e-12 2.54763e-12 2 -2.201238262115957e+00 -2.201238262112535e+00 3.42215e-12 3.09992e-11 3 -3.332201804821481e+00 -3.332201804815913e+00 5.56888e-12 4.89568e-11 ----------------------------------------------------------------------------------------------------- 8 Au 1 -1.777327524066214e+00 -1.777327524060767e+00 5.44720e-12 1.82239e-11 2 -1.068461123178544e+00 -1.068461123181903e+00 3.35842e-12 5.17559e-11 3 -1.335113408441924e+00 -1.335113408450619e+00 8.69527e-12 3.16551e-11 ----------------------------------------------------------------------------------------------------- 9 Au 1 9.087208002202248e-01 9.087208002174397e-01 2.78511e-12 1.44499e-11 2 2.898725239763687e-02 2.898725239691698e-02 7.19893e-13 8.50138e-12 3 1.056264727194512e+00 1.056264727194862e+00 3.50164e-13 9.11049e-13 ----------------------------------------------------------------------------------------------------- 10 Au 1 -4.611786893339141e-01 -4.611786893361227e-01 2.20857e-12 8.20627e-12 2 -9.529470311549368e-01 -9.529470311576494e-01 2.71261e-12 6.50779e-12 3 9.052604194840606e-01 9.052604194932726e-01 9.21208e-12 1.51090e-11 ----------------------------------------------------------------------------------------------------- 11 Au 1 4.721112502377716e-01 4.721112502418466e-01 4.07496e-12 1.17553e-11 2 -6.545810104273971e-01 -6.545810104370529e-01 9.65572e-12 1.64708e-11 3 -1.819524708382918e+00 -1.819524708386640e+00 3.72258e-12 5.75118e-12 ----------------------------------------------------------------------------------------------------- 12 Au 1 9.669180033961394e-01 9.669180033973385e-01 1.19904e-12 1.50097e-11 2 -5.763605828026472e-01 -5.763605828053097e-01 2.66243e-12 3.77641e-11 3 -5.153501137235008e-01 -5.153501137354134e-01 1.19126e-11 2.17187e-11 ----------------------------------------------------------------------------------------------------- 13 Au 1 -1.150326918337848e+00 -1.150326918342907e+00 5.05951e-12 2.53031e-11 2 -6.632131701424319e-01 -6.632131701435242e-01 1.09235e-12 1.32335e-11 3 -2.478679833959628e+00 -2.478679833957498e+00 2.12985e-12 3.56195e-11 ----------------------------------------------------------------------------------------------------- 14 Au 1 -8.629754906966786e-01 -8.629754906947068e-01 1.97176e-12 2.02874e-11 2 -7.302448206801998e-01 -7.302448206822836e-01 2.08378e-12 1.31533e-11 3 7.518563335614742e-01 7.518563335673607e-01 5.88651e-12 1.54950e-11 ----------------------------------------------------------------------------------------------------- 15 Au 1 3.144300433257272e+00 3.144300433253596e+00 3.67661e-12 3.65690e-11 2 4.019656412958008e-01 4.019656412890381e-01 6.76276e-12 1.49045e-11 3 6.221422866421068e-02 6.221422868044929e-02 1.62386e-11 1.02285e-11 ----------------------------------------------------------------------------------------------------- 16 Au 1 4.683014258510773e-01 4.683014258477121e-01 3.36520e-12 2.15793e-11 2 1.665674038731083e+00 1.665674038734198e+00 3.11573e-12 4.30731e-11 3 3.424040508201295e-02 3.424040508892476e-02 6.91181e-12 3.57255e-11 ----------------------------------------------------------------------------------------------------- 17 Au 1 8.618566876794360e-01 8.618566876634657e-01 1.59703e-11 1.20637e-11 2 9.530116621708657e-01 9.530116621711547e-01 2.88991e-13 2.65649e-11 3 2.751708255678650e-01 2.751708255698423e-01 1.97736e-12 2.64938e-12 ----------------------------------------------------------------------------------------------------- 18 Au 1 -2.427603631551857e-01 -2.427603631578697e-01 2.68402e-12 1.28141e-10 * 2 3.734019714569456e-01 3.734019714637154e-01 6.76975e-12 1.30325e-11 3 4.393233059705527e-01 4.393233059722987e-01 1.74599e-12 1.13972e-11 ----------------------------------------------------------------------------------------------------- 19 Au 1 -2.261927044077316e-01 -2.261927044063508e-01 1.38081e-12 6.14184e-12 2 1.018532883404071e+00 1.018532883406460e+00 2.38964e-12 3.06968e-11 3 -6.186871086047802e-01 -6.186871086125335e-01 7.75335e-12 1.44718e-11 ----------------------------------------------------------------------------------------------------- 20 Au 1 1.266907129155026e+00 1.266907129160292e+00 5.26601e-12 3.93945e-11 2 -4.725335490162961e-01 -4.725335490183886e-01 2.09249e-12 8.63415e-12 3 -1.183349297027153e+00 -1.183349297028147e+00 9.93650e-13 2.18505e-11 ----------------------------------------------------------------------------------------------------- 21 Au 1 -1.104068094103503e+00 -1.104068094103213e+00 2.89324e-13 1.88034e-11 2 1.393072942405066e-01 1.393072942427016e-01 2.19502e-12 1.73820e-11 3 1.341739634805733e+00 1.341739634800267e+00 5.46563e-12 2.31148e-11 ----------------------------------------------------------------------------------------------------- 22 Au 1 1.075423330403452e+00 1.075423330382510e+00 2.09417e-11 8.99909e-11 2 2.206263689254941e+00 2.206263689255492e+00 5.51115e-13 1.57212e-11 3 3.310347267901781e+00 3.310347267879318e+00 2.24629e-11 3.59752e-11 ----------------------------------------------------------------------------------------------------- 23 Au 1 -1.144027116921967e+00 -1.144027116939585e+00 1.76179e-11 2.78133e-11 2 8.344040848148159e-01 8.344040848124783e-01 2.33757e-12 1.55873e-11 3 -1.018656748805422e+00 -1.018656748787450e+00 1.79716e-11 1.01804e-10 * ----------------------------------------------------------------------------------------------------- 24 Au 1 2.065217281449328e-01 2.065217281437804e-01 1.15244e-12 3.27047e-12 2 -3.037623921626759e-01 -3.037623921636443e-01 9.68337e-13 1.01750e-11 3 -1.113557976953094e+00 -1.113557976951547e+00 1.54676e-12 5.27007e-11 ----------------------------------------------------------------------------------------------------- 25 Au 1 -1.287638516984665e+00 -1.287638517027321e+00 4.26563e-11 1.20201e-10 * 2 -2.066669653218701e-01 -2.066669653189362e-01 2.93382e-12 2.54864e-11 3 1.593377894209967e+00 1.593377894215692e+00 5.72475e-12 2.04743e-11 ----------------------------------------------------------------------------------------------------- 26 Au 1 -4.226524097354357e-01 -4.226524097314803e-01 3.95539e-12 1.70112e-11 2 1.670569943034040e-01 1.670569942998400e-01 3.56395e-12 9.43792e-12 3 5.529955002070773e-01 5.529955001835996e-01 2.34778e-11 4.14165e-11 ----------------------------------------------------------------------------------------------------- 27 Au 1 9.548301405679186e-01 9.548301405621212e-01 5.79736e-12 2.15211e-11 2 -1.564835349779480e+00 -1.564835349777974e+00 1.50635e-12 6.91402e-12 3 -4.264229341256467e-01 -4.264229341227789e-01 2.86782e-12 8.63098e-12 ----------------------------------------------------------------------------------------------------- 28 Au 1 -4.170481572165028e-01 -4.170481572193980e-01 2.89524e-12 1.69763e-11 2 5.031551833082516e-01 5.031551833060851e-01 2.16649e-12 2.15249e-11 3 -7.296507584960062e-01 -7.296507584892269e-01 6.77935e-12 5.21838e-11 ----------------------------------------------------------------------------------------------------- 29 Au 1 -1.839884801655190e+00 -1.839884801650472e+00 4.71845e-12 3.91631e-11 2 -1.090285160134787e-02 -1.090285160303281e-02 1.68495e-12 3.90265e-12 3 1.235075854920223e+00 1.235075854922221e+00 1.99796e-12 3.05536e-11 ----------------------------------------------------------------------------------------------------- 30 Au 1 -5.908680611323596e-01 -5.908680611442483e-01 1.18887e-11 4.79461e-11 2 -3.397564762923153e-01 -3.397564763033424e-01 1.10271e-11 1.72062e-12 3 1.434368578875148e-01 1.434368578827013e-01 4.81348e-12 3.63923e-12 ----------------------------------------------------------------------------------------------------- 31 Au 1 1.931930919655394e-01 1.931930919486732e-01 1.68663e-11 2.08457e-11 2 -8.412694198808968e-02 -8.412694198797968e-02 1.09995e-13 1.05633e-11 3 5.175656747245253e-01 5.175656747385472e-01 1.40219e-11 1.40919e-11 ----------------------------------------------------------------------------------------------------- 32 Au 1 2.800579573512036e-01 2.800579573498809e-01 1.32278e-12 2.00310e-11 2 -5.469289755878688e-01 -5.469289755937455e-01 5.87674e-12 7.48324e-12 3 -6.315241339135594e-01 -6.315241339030861e-01 1.04733e-11 2.63434e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 5.74825e-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 = Pt | a0 = 3.976400089263916 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 1.431918680277492e+00 1.431918680279035e+00 1.54277e-12 7.69134e-11 2 1.814827091832908e+00 1.814827091839492e+00 6.58429e-12 5.39080e-12 3 1.638846245845891e+00 1.638846245850118e+00 4.22706e-12 2.75202e-12 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -1.487353525886929e+00 -1.487353525882895e+00 4.03477e-12 1.72876e-10 * 2 -1.130135441353914e+00 -1.130135441340325e+00 1.35894e-11 2.34297e-11 3 -2.736983961229732e-01 -2.736983961154884e-01 7.48485e-12 2.11401e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -3.346200902259773e+00 -3.346200902254409e+00 5.36415e-12 2.41811e-11 2 -3.123411964887609e+00 -3.123411964889436e+00 1.82743e-12 2.38294e-11 3 -2.442793226054236e-01 -2.442793226215442e-01 1.61206e-11 1.69692e-10 * ----------------------------------------------------------------------------------------------------- 4 Pt 1 2.521001920338002e-01 2.521001920417243e-01 7.92405e-12 5.28045e-11 2 -4.387241929884964e-01 -4.387241929944697e-01 5.97339e-12 5.56628e-11 3 -2.618935611585063e-01 -2.618935611551925e-01 3.31379e-12 4.89372e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 6.428560559269983e-01 6.428560559305839e-01 3.58558e-12 1.45880e-11 2 1.137365401504180e+00 1.137365401501960e+00 2.21934e-12 9.82636e-12 3 7.784945857964021e-01 7.784945857969789e-01 5.76872e-13 1.45760e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.048730734780004e+00 -1.048730734776870e+00 3.13394e-12 1.69882e-11 2 -4.245470666840496e-01 -4.245470666853578e-01 1.30823e-12 2.23083e-11 3 1.471640926321992e+00 1.471640926318877e+00 3.11573e-12 6.21037e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.562404875830754e+00 -1.562404875843795e+00 1.30409e-11 1.88028e-10 * 2 1.289494916608069e+00 1.289494916600761e+00 7.30771e-12 3.93652e-11 3 -2.475886394478053e-01 -2.475886394546002e-01 6.79484e-12 2.44230e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 4.021725811458297e+00 4.021725811449700e+00 8.59668e-12 4.17746e-11 2 2.368658448677968e+00 2.368658448686983e+00 9.01457e-12 6.12443e-12 3 -9.590415618453901e-02 -9.590415619137818e-02 6.83917e-12 3.31851e-12 ----------------------------------------------------------------------------------------------------- 9 Pt 1 7.992936668072289e-01 7.992936668094094e-01 2.18048e-12 2.10062e-11 2 -1.544109323960679e-01 -1.544109323907449e-01 5.32299e-12 6.10140e-12 3 9.216873746927797e-01 9.216873747001167e-01 7.33702e-12 1.33935e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -6.686510248615546e-01 -6.686510248632164e-01 1.66178e-12 2.93724e-11 2 1.853154588438502e+00 1.853154588431835e+00 6.66645e-12 3.16052e-11 3 -1.686628486629337e+00 -1.686628486623580e+00 5.75762e-12 6.30984e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 6.376098073614712e-01 6.376098073532851e-01 8.18612e-12 7.71094e-12 2 -3.720272039984059e+00 -3.720272039988109e+00 4.05054e-12 4.11906e-11 3 1.353717477733549e+00 1.353717477725717e+00 7.83262e-12 8.14682e-12 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -7.714947199213577e-01 -7.714947199210974e-01 2.60236e-13 2.21989e-12 2 2.778112167427964e-02 2.778112166249209e-02 1.17876e-11 2.63677e-11 3 -3.405092767389052e-01 -3.405092767349636e-01 3.94157e-12 1.60070e-11 ----------------------------------------------------------------------------------------------------- 13 Pt 1 2.658584074951587e+00 2.658584074946411e+00 5.17586e-12 1.16098e-11 2 5.840948260510420e-01 5.840948260519077e-01 8.65641e-13 1.90433e-11 3 5.032514883180060e-01 5.032514883105881e-01 7.41796e-12 1.81303e-10 * ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.695931142317720e+00 -1.695931142318238e+00 5.18030e-13 1.03235e-11 2 -1.309232661843970e+00 -1.309232661845220e+00 1.25056e-12 7.25642e-13 3 1.609122941111514e+00 1.609122941109811e+00 1.70286e-12 3.22009e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -6.931382388864297e-01 -6.931382388857079e-01 7.21756e-13 1.50667e-11 2 5.939430549039105e-01 5.939430548968464e-01 7.06413e-12 8.17602e-12 3 -6.406746813736318e-01 -6.406746813777018e-01 4.06997e-12 2.04691e-11 ----------------------------------------------------------------------------------------------------- 16 Pt 1 1.530713141317584e+00 1.530713141321685e+00 4.10094e-12 9.21774e-12 2 -1.001657198391007e+00 -1.001657198287670e+00 1.03337e-10 1.19984e-10 3 2.744044335303707e-01 2.744044335361869e-01 5.81618e-12 2.51859e-11 ----------------------------------------------------------------------------------------------------- 17 Pt 1 2.008465414055272e+00 2.008465414063103e+00 7.83107e-12 9.56302e-12 2 2.045339449927594e+00 2.045339449927218e+00 3.76144e-13 1.51754e-11 3 4.162902321056487e-01 4.162902321084273e-01 2.77861e-12 1.13337e-11 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -1.255565353291566e+00 -1.255565353277909e+00 1.36575e-11 7.43074e-11 2 -2.594865137744715e-01 -2.594865137667893e-01 7.68219e-12 3.64163e-11 3 1.001312784646999e+00 1.001312784651886e+00 4.88676e-12 3.57079e-11 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -2.791336423505785e-01 -2.791336423467446e-01 3.83388e-12 7.03615e-12 2 1.755879523942318e+00 1.755879523940407e+00 1.91069e-12 2.32496e-11 3 -1.958051751151326e+00 -1.958051751157205e+00 5.87930e-12 8.68483e-12 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.476929089396490e+00 1.476929089401650e+00 5.15987e-12 1.64539e-11 2 -7.091887983636452e-01 -7.091887983651016e-01 1.45639e-12 4.18996e-11 3 -1.303436502474598e+00 -1.303436502478539e+00 3.94107e-12 2.34786e-11 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -4.390500219142681e-01 -4.390500219186247e-01 4.35668e-12 9.19087e-12 2 9.952876373061609e-01 9.952876372693819e-01 3.67790e-11 1.68154e-10 * 3 1.923169469361977e-01 1.923169469311525e-01 5.04521e-12 5.06817e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -3.486447968753749e-01 -3.486447968764829e-01 1.10800e-12 3.09164e-11 2 -5.306963307936836e-01 -5.306963307913275e-01 2.35612e-12 1.16519e-11 3 -1.366745114479255e+00 -1.366745114483191e+00 3.93596e-12 3.61582e-11 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -9.036469015031674e-01 -9.036469014931667e-01 1.00007e-11 1.10955e-11 2 1.075044340808469e-01 1.075044340757113e-01 5.13559e-12 1.22061e-11 3 -1.840476710141615e-03 -1.840476704240752e-03 5.90086e-12 2.61251e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 2.785999951259319e-01 2.785999951381176e-01 1.21857e-11 7.95331e-11 2 -4.307352113335801e-01 -4.307352113283613e-01 5.21871e-12 4.61612e-11 3 -8.250497748178223e-01 -8.250497748014841e-01 1.63382e-11 2.69627e-11 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.548011924171123e+00 -1.548011924171917e+00 7.94032e-13 3.64826e-11 2 -3.607791899411086e-01 -3.607791899508894e-01 9.78079e-12 2.28015e-11 3 -1.364507377919608e+00 -1.364507377933698e+00 1.40896e-11 4.52289e-11 ----------------------------------------------------------------------------------------------------- 26 Pt 1 8.764348857855160e-01 8.764348857887989e-01 3.28293e-12 4.34056e-10 * 2 1.316014039129985e+00 1.316014039123721e+00 6.26366e-12 3.91553e-12 3 1.539023762996686e+00 1.539023762983883e+00 1.28031e-11 2.01807e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 1.457322814250726e+00 1.457322814257348e+00 6.62248e-12 9.38538e-12 2 3.743271652141437e-01 3.743271652062576e-01 7.88603e-12 3.68960e-11 3 1.769686599527767e+00 1.769686599528062e+00 2.94653e-13 3.95461e-12 ----------------------------------------------------------------------------------------------------- 28 Pt 1 1.207763600765619e+00 1.207763600762046e+00 3.57292e-12 9.84945e-12 2 -1.660069073492802e+00 -1.660069073491323e+00 1.47882e-12 3.74569e-10 * 3 -1.419253531137837e+00 -1.419253531131275e+00 6.56164e-12 1.27867e-11 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -5.230790076535213e-01 -5.230790076467056e-01 6.81577e-12 3.02762e-11 2 1.084061851889346e+00 1.084061851897752e+00 8.40616e-12 4.29250e-11 3 4.879921543421836e-01 4.879921543387808e-01 3.40278e-12 1.75194e-11 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -2.004466902702498e+00 -2.004466902702471e+00 2.66454e-14 5.58087e-12 2 -1.755327914585286e+00 -1.755327914582061e+00 3.22498e-12 1.79505e-11 3 2.391504291273432e-01 2.391504291322831e-01 4.93994e-12 6.52584e-12 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -1.204683497362479e+00 -1.204683497362559e+00 7.94920e-14 5.45601e-11 2 1.210658656171283e+00 1.210658656161802e+00 9.48019e-12 3.65565e-11 3 -2.848715721872684e-01 -2.848715721884731e-01 1.20470e-12 3.18809e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 4.998699830550860e-01 4.998699830564903e-01 1.40432e-12 7.61902e-12 2 -1.549717676538783e+00 -1.549717676534756e+00 4.02678e-12 1.16107e-10 3 -1.882005761894354e+00 -1.882005761873358e+00 2.09965e-11 2.57159e-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 = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 3.20616e-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 = Au Pt | a0 = 4.058144839098041 | (Configuration in file "config-AuPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 -2.242426180699194e+00 -2.242426180697844e+00 1.35048e-12 5.37259e-12 2 -1.427549739444832e+00 -1.427549739442837e+00 1.99529e-12 1.49074e-11 3 4.139315207377758e-01 4.139315207409807e-01 3.20488e-12 2.32402e-11 ----------------------------------------------------------------------------------------------------- 2 Au 1 2.251317442477408e+00 2.251317442477626e+00 2.18492e-13 3.24230e-12 2 3.191509968850519e+00 3.191509968839616e+00 1.09028e-11 6.52993e-11 3 -1.333092827425682e+00 -1.333092827429456e+00 3.77343e-12 5.80291e-12 ----------------------------------------------------------------------------------------------------- 3 Au 1 -4.089254358943862e-01 -4.089254358780776e-01 1.63087e-11 2.16970e-10 * 2 -1.096379230683269e+00 -1.096379230673124e+00 1.01450e-11 1.78961e-11 3 1.813330256036847e+00 1.813330256020400e+00 1.64471e-11 4.56435e-12 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -1.777381312493013e+00 -1.777381312493357e+00 3.44169e-13 2.55762e-09 * 2 -2.113622288683631e+00 -2.113622288669851e+00 1.37801e-11 5.40186e-11 3 1.348917637971340e-01 1.348917637982191e-01 1.08516e-12 1.53826e-11 ----------------------------------------------------------------------------------------------------- 5 Au 1 1.030793175900145e+00 1.030793175894112e+00 6.03295e-12 4.47931e-11 2 -4.633731570386271e-01 -4.633731570424304e-01 3.80329e-12 3.73884e-11 3 -1.111420052317500e+00 -1.111420052319695e+00 2.19513e-12 1.18832e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.964286390575610e+00 -1.964286390568106e+00 7.50378e-12 7.76490e-12 2 5.494982247168330e-01 5.494982247106002e-01 6.23279e-12 5.50593e-12 3 2.126001054629891e+00 2.126001054628734e+00 1.15685e-12 7.39466e-11 ----------------------------------------------------------------------------------------------------- 7 Au 1 -9.941618156294170e-01 -9.941618156303947e-01 9.77773e-13 7.34246e-12 2 1.862720868289825e+00 1.862720868289217e+00 6.07958e-13 3.72293e-11 3 2.776439055450442e-01 2.776439055369431e-01 8.10113e-12 2.14108e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 1.681416256879593e+00 1.681416256875859e+00 3.73412e-12 5.55347e-11 2 1.316080289265078e+00 1.316080289273307e+00 8.22964e-12 8.12745e-11 3 7.167560383725612e-01 7.167560383729257e-01 3.64486e-13 1.09854e-11 ----------------------------------------------------------------------------------------------------- 9 Au 1 8.729182258675898e-01 8.729182258611563e-01 6.43352e-12 9.63118e-12 2 6.086045052545881e-01 6.086045052634148e-01 8.82672e-12 4.82582e-11 3 1.290013873293493e+00 1.290013873297382e+00 3.88867e-12 3.76454e-12 ----------------------------------------------------------------------------------------------------- 10 Pt 1 5.499393583147937e-02 5.499393583160041e-02 1.21049e-13 6.21615e-12 2 -1.701338762482601e+00 -1.701338762477755e+00 4.84612e-12 5.20095e-12 3 1.379689431089288e+00 1.379689431090333e+00 1.04494e-12 4.55547e-12 ----------------------------------------------------------------------------------------------------- 11 Au 1 3.821848473256634e+00 3.821848473259155e+00 2.52021e-12 7.72804e-11 2 -3.354034286983931e-01 -3.354034287012916e-01 2.89846e-12 1.25746e-11 3 -1.301002283104410e+00 -1.301002283105598e+00 1.18816e-12 2.86353e-11 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -6.067906571035916e-01 -6.067906571083880e-01 4.79639e-12 1.46175e-11 2 1.412193052009880e+00 1.412193052004578e+00 5.30265e-12 3.30354e-11 3 -1.625359708619554e+00 -1.625359708623654e+00 4.09983e-12 7.42606e-12 ----------------------------------------------------------------------------------------------------- 13 Pt 1 8.881656263852931e-01 8.881656263833786e-01 1.91447e-12 1.12876e-12 2 3.638679980591409e-01 3.638679980588624e-01 2.78499e-13 2.74372e-11 3 1.285588497321070e+00 1.285588497323123e+00 2.05280e-12 9.04741e-11 ----------------------------------------------------------------------------------------------------- 14 Au 1 -1.503565979077358e+00 -1.503565979084633e+00 7.27463e-12 1.18152e-11 2 -1.516248104846821e+00 -1.516248104846481e+00 3.39728e-13 1.92417e-10 * 3 8.700196722361510e-01 8.700196722407203e-01 4.56934e-12 1.78580e-11 ----------------------------------------------------------------------------------------------------- 15 Au 1 -8.121497980985430e-01 -8.121497981054245e-01 6.88150e-12 4.05890e-11 2 -7.362784374366103e-01 -7.362784374340019e-01 2.60836e-12 8.83515e-12 3 -6.193879986223436e-01 -6.193879986234725e-01 1.12887e-12 1.43702e-11 ----------------------------------------------------------------------------------------------------- 16 Au 1 3.001090908091883e-01 3.001090908135438e-01 4.35546e-12 3.45212e-11 2 4.702339255505240e-01 4.702339255603682e-01 9.84429e-12 1.20325e-11 3 -1.228492010730636e+00 -1.228492010725904e+00 4.73221e-12 2.01983e-11 ----------------------------------------------------------------------------------------------------- 17 Pt 1 1.381361941210842e+00 1.381361941213021e+00 2.17915e-12 6.32339e-12 2 1.445991754218745e+00 1.445991754215603e+00 3.14127e-12 4.01190e-12 3 3.365793527417284e-01 3.365793527371183e-01 4.61015e-12 3.02697e-12 ----------------------------------------------------------------------------------------------------- 18 Pt 1 8.555197917936752e-01 8.555197917808686e-01 1.28066e-11 5.31268e-11 2 -1.628185300085100e+00 -1.628185300082134e+00 2.96563e-12 1.15070e-11 3 -1.980651660037861e+00 -1.980651660036844e+00 1.01763e-12 1.12941e-11 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -9.190051611964925e-02 -9.190051611714864e-02 2.50061e-12 3.46846e-11 2 7.638926169187823e-01 7.638926169172814e-01 1.50091e-12 3.18612e-11 3 -1.012906030754831e+00 -1.012906030755396e+00 5.64881e-13 1.71041e-12 ----------------------------------------------------------------------------------------------------- 20 Pt 1 -2.496476683829352e+00 -2.496476683823688e+00 5.66347e-12 2.64491e-11 2 -3.541836764158039e+00 -3.541836764153709e+00 4.32943e-12 1.96474e-11 3 -9.505499021566836e-02 -9.505499022299803e-02 7.32966e-12 2.44122e-11 ----------------------------------------------------------------------------------------------------- 21 Au 1 5.500402010068109e-01 5.500402009946895e-01 1.21214e-11 1.12459e-11 2 1.192888985175426e+00 1.192888985175120e+00 3.05533e-13 1.01199e-10 * 3 6.519019262835333e-01 6.519019262830195e-01 5.13811e-13 1.95705e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -1.913042596218376e+00 -1.913042596214537e+00 3.83893e-12 2.72140e-11 2 -1.025939180601276e+00 -1.025939180597190e+00 4.08606e-12 1.92022e-11 3 3.775822740413118e-01 3.775822740371516e-01 4.16023e-12 1.08500e-11 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.359463988783256e+00 -1.359463988795528e+00 1.22713e-11 1.91660e-11 2 2.301548294933659e+00 2.301548294933928e+00 2.69118e-13 1.24589e-11 3 -1.582309676915001e+00 -1.582309676918249e+00 3.24762e-12 7.48348e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -3.286001409240020e-01 -3.286001409270381e-01 3.03613e-12 9.19759e-12 2 -1.828068966818090e+00 -1.828068966816947e+00 1.14309e-12 2.24156e-11 3 -1.691283451320911e+00 -1.691283451324706e+00 3.79452e-12 1.21912e-10 * ----------------------------------------------------------------------------------------------------- 25 Au 1 -3.375255678950011e+00 -3.375255678959239e+00 9.22862e-12 2.94365e-11 2 -5.136796397898028e-01 -5.136796397886231e-01 1.17972e-12 7.12208e-12 3 -4.452263552868570e-01 -4.452263552642968e-01 2.25602e-11 2.11597e-11 ----------------------------------------------------------------------------------------------------- 26 Au 1 3.278358183216290e-01 3.278358183260260e-01 4.39698e-12 2.43369e-11 2 2.595348094143668e+00 2.595348094142384e+00 1.28386e-12 3.19083e-11 3 -6.321840807224280e-01 -6.321840807253126e-01 2.88458e-12 4.45379e-11 ----------------------------------------------------------------------------------------------------- 27 Au 1 3.821945812641589e+00 3.821945812640004e+00 1.58451e-12 2.44915e-12 2 2.848938743768415e+00 2.848938743771829e+00 3.41371e-12 2.41753e-11 3 4.054742876892615e+00 4.054742876892391e+00 2.24709e-13 1.50475e-11 ----------------------------------------------------------------------------------------------------- 28 Pt 1 8.217597368525031e-01 8.217597368511833e-01 1.31983e-12 9.68392e-12 2 -8.927907051974050e-01 -8.927907051933963e-01 4.00868e-12 8.84171e-12 3 -7.676675477986236e-01 -7.676675477923469e-01 6.27665e-12 1.25706e-11 ----------------------------------------------------------------------------------------------------- 29 Au 1 1.241479944520158e+00 1.241479944529489e+00 9.33120e-12 1.12177e-11 2 -1.005839417027372e+00 -1.005839417036678e+00 9.30567e-12 1.74090e-11 3 9.877733048303851e-01 9.877733048370977e-01 6.71263e-12 2.08237e-11 ----------------------------------------------------------------------------------------------------- 30 Au 1 -1.244306109517153e+00 -1.244306109511726e+00 5.42699e-12 2.46403e-11 2 -5.460223871401556e-01 -5.460223871483998e-01 8.24418e-12 2.39867e-11 3 8.481573734409618e-01 8.481573734431953e-01 2.23355e-12 2.10667e-11 ----------------------------------------------------------------------------------------------------- 31 Au 1 2.929312868746248e-01 2.929312868728754e-01 1.74938e-12 3.13641e-11 2 8.434345338274095e-01 8.434345338130277e-01 1.43818e-11 3.81624e-11 3 -6.840997322532139e-01 -6.840997322406503e-01 1.25635e-11 1.63686e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 9.242965232837483e-01 9.242965232827991e-01 9.49241e-13 1.13342e-11 2 -1.394196344850467e+00 -1.394196344851437e+00 9.70113e-13 1.82567e-11 3 -1.454464715164271e+00 -1.454464715177147e+00 1.28759e-11 8.43769e-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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 7.71097e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.20616e-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 3.20616e-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.