!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LeeShimPark_2001_FeCr__MO_150993986463_000 Supported species : Cr Fe 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 = Cr | a0 = 3.658400535583496 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 7.116468240645152e-01 7.116468240668797e-01 2.36455e-12 3.54373e-09 * 2 8.061875017232639e-01 8.061875017091967e-01 1.40672e-11 1.68454e-10 3 8.430778969706927e-01 8.430778969842418e-01 1.35492e-11 1.03955e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -3.009999810625386e-01 -3.009999810610450e-01 1.49364e-12 4.16342e-11 2 -2.814400551253236e-01 -2.814400551101923e-01 1.51313e-11 5.46704e-11 3 1.185967258706180e+00 1.185967258727762e+00 2.15818e-11 5.83320e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 5.546348684045084e-02 5.546348683148664e-02 8.96420e-12 1.21846e-10 2 1.160961808424026e+00 1.160961808420880e+00 3.14593e-12 5.05359e-10 3 -3.139189218825906e-01 -3.139189218707747e-01 1.18158e-11 3.27494e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.281641508995008e+00 1.281641508998374e+00 3.36620e-12 6.80551e-11 2 -5.834002923184770e-01 -5.834002923099574e-01 8.51963e-12 2.55464e-10 3 -2.573462417085911e-01 -2.573462417095628e-01 9.71723e-13 1.64037e-09 * ----------------------------------------------------------------------------------------------------- 5 Cr 1 1.040859673642039e-01 1.040859677768637e-01 4.12660e-10 6.38260e-10 2 1.099561584729242e+00 1.099561584722303e+00 6.93867e-12 1.12328e-08 * 3 3.270681408618135e-01 3.270681409009152e-01 3.91017e-11 6.59754e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -1.101138776342230e+00 -1.101138776356550e+00 1.43201e-11 2.52900e-11 2 3.586744546782069e-01 3.586744546924669e-01 1.42600e-11 5.39681e-11 3 9.976368965957698e-01 9.976368966022077e-01 6.43785e-12 1.88203e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 5.395315152928901e-01 5.395315152227159e-01 7.01742e-11 1.61651e-09 * 2 -6.292069151480305e-01 -6.292069151628309e-01 1.48004e-11 2.21420e-10 3 -6.700972448658962e-01 -6.700972448659440e-01 4.78506e-14 3.24920e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -1.597527772853356e+00 -1.597527772817977e+00 3.53788e-11 1.46757e-10 2 -1.853359248622309e+00 -1.853359248632132e+00 9.82303e-12 2.24532e-10 3 -6.271006927005609e-01 -6.271006927032700e-01 2.70906e-12 3.93360e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 3.749206364483748e-01 3.749206364900926e-01 4.17179e-11 2.31560e-10 2 9.027111593354785e-02 9.027111593873849e-02 5.19064e-12 4.97147e-10 3 8.307163085108356e-01 8.307163084934786e-01 1.73570e-11 7.78481e-11 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -6.937534904761287e-01 -6.937534904893738e-01 1.32452e-11 2.02272e-10 2 -3.106262672931294e-01 -3.106262673016510e-01 8.52157e-12 6.85736e-11 3 -2.022371250827091e-01 -2.022371250441259e-01 3.85831e-11 8.64853e-11 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -1.164969140040768e+00 -1.164969140126266e+00 8.54976e-11 3.40726e-10 2 -2.975512611321751e-01 -2.975512611641357e-01 3.19607e-11 3.46861e-10 3 2.360175703664684e-01 2.360175703791569e-01 1.26885e-11 1.40118e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 1.037253795032886e+00 1.037253795034658e+00 1.77214e-12 1.37377e-10 2 -8.692253798176228e-01 -8.692253798337920e-01 1.61692e-11 1.01215e-10 3 1.822384750809175e-03 1.822384735462864e-03 1.53463e-11 1.58209e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.252192182335433e-01 -1.252192182287732e-01 4.77010e-12 3.98152e-09 * 2 -8.933687995408144e-01 -8.933687995508280e-01 1.00137e-11 8.88950e-10 3 -1.485866039603812e+00 -1.485866039620385e+00 1.65730e-11 3.77964e-11 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -2.685581465947340e-01 -2.685581466447119e-01 4.99779e-11 6.71077e-11 2 -4.303628483329203e-01 -4.303628483224452e-01 1.04751e-11 1.13080e-09 3 9.593485953219683e-01 9.593485953005580e-01 2.14102e-11 1.16912e-09 ----------------------------------------------------------------------------------------------------- 15 Cr 1 1.453868093846237e+00 1.453868093852049e+00 5.81246e-12 7.72880e-11 2 8.587401079535730e-01 8.587401079575540e-01 3.98093e-12 2.20437e-10 3 -5.105984540385812e-01 -5.105984541143838e-01 7.58026e-11 2.56086e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 9.592858897364529e-01 9.592858897647117e-01 2.82588e-11 3.02853e-10 2 1.114997711916815e+00 1.114997711969168e+00 5.23530e-11 1.34633e-10 3 8.498909437471992e-01 8.498909437950162e-01 4.78170e-11 1.88211e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 9.284379670050902e-01 9.284379669823670e-01 2.27232e-11 2.22701e-10 2 9.527986034043930e-01 9.527986034259106e-01 2.15176e-11 4.53093e-10 3 2.032366636085047e-01 2.032366635854028e-01 2.31019e-11 1.58126e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -4.785960608632929e-01 -4.785960608388556e-01 2.44373e-11 1.36985e-10 2 4.002529527152034e-01 4.002529526844600e-01 3.07435e-11 2.12434e-10 3 6.025146368363037e-01 6.025146368856906e-01 4.93869e-11 8.01206e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -2.121166471872456e-01 -2.121166472041127e-01 1.68672e-11 5.37966e-10 2 1.011107036890459e+00 1.011107036957237e+00 6.67775e-11 2.45763e-10 3 -6.266598615470438e-01 -6.266598615831666e-01 3.61228e-11 4.78308e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 1.125160138002712e+00 1.125160138002215e+00 4.96714e-13 1.84463e-10 2 -3.141964824905929e-01 -3.141964825213494e-01 3.07565e-11 8.90223e-10 3 -1.295288820231000e+00 -1.295288820228509e+00 2.49090e-12 8.65763e-11 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -5.167566862785262e-01 -5.167566861562588e-01 1.22267e-10 4.59801e-08 * 2 5.725284778048075e-01 5.725284778022757e-01 2.53186e-12 8.54045e-11 3 2.952816486236450e-01 2.952816488143811e-01 1.90736e-10 2.34455e-09 * ----------------------------------------------------------------------------------------------------- 22 Cr 1 -7.724198479154147e-01 -7.724198477341823e-01 1.81232e-10 1.71857e-10 2 2.823701312284400e-01 2.823701312147330e-01 1.37070e-11 1.59480e-10 3 1.295833742269421e+00 1.295833742236190e+00 3.32312e-11 7.59326e-11 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -7.971154266717458e-01 -7.971154266861734e-01 1.44276e-11 3.42689e-10 2 6.350010542262030e-01 6.350010542610142e-01 3.48112e-11 1.09732e-10 3 -4.737856328765632e-01 -4.737856328711870e-01 5.37620e-12 3.47697e-09 * ----------------------------------------------------------------------------------------------------- 24 Cr 1 3.150106034657823e-01 3.150106034824323e-01 1.66500e-11 1.46442e-10 2 -1.845372026831944e-02 -1.845372022905980e-02 3.92596e-11 2.22268e-10 3 -1.475138747277723e+00 -1.475138747327827e+00 5.01035e-11 3.31302e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.730271581800079e-03 -1.730271590569717e-03 8.76964e-12 1.91425e-10 2 -3.319512714110590e-01 -3.319512714192039e-01 8.14487e-12 3.36318e-10 3 4.108758182768855e-01 4.108758183007513e-01 2.38658e-11 7.09347e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -9.009976191870953e-01 -9.009976192007981e-01 1.37028e-11 2.94875e-10 2 4.564632493522627e-01 4.564632493894314e-01 3.71687e-11 3.22921e-10 3 -5.895057308365287e-01 -5.895057308308926e-01 5.63605e-12 2.32133e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -7.119394714619250e-02 -7.119394714240304e-02 3.78945e-12 1.70823e-10 2 -6.654541106247930e-01 -6.654541106575455e-01 3.27525e-11 5.08780e-10 3 -1.639919637222719e-01 -1.639919637311915e-01 8.91953e-12 6.21532e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 5.903539449378994e-01 5.903539449693512e-01 3.14518e-11 2.12198e-10 2 -6.079452969873642e-01 -6.079452969935872e-01 6.22302e-12 2.98704e-10 3 -7.150338555534597e-01 -7.150338555104278e-01 4.30319e-11 4.90263e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 4.518946743270783e-01 4.518946743750700e-01 4.79917e-11 6.24255e-11 2 -4.836171876728071e-01 -4.836171876135860e-01 5.92212e-11 1.39105e-10 3 1.674362444091454e+00 1.674362444034234e+00 5.72191e-11 4.49297e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -1.194611134483295e+00 -1.194611134477332e+00 5.96279e-12 5.90996e-11 2 -6.225173777113009e-01 -6.225173777260919e-01 1.47911e-11 2.32596e-10 3 1.750835674916440e-01 1.750835674763148e-01 1.53292e-11 9.57345e-11 ----------------------------------------------------------------------------------------------------- 31 Cr 1 -4.158131349186052e-01 -4.158131349546227e-01 3.60175e-11 3.03182e-10 2 -1.960440221716093e-01 -1.960440221819178e-01 1.03085e-11 1.79120e-09 * 3 -7.064710256147766e-01 -7.064710256015658e-01 1.32108e-11 2.90654e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 6.849622564769302e-01 6.849622565189335e-01 4.20033e-11 3.36066e-10 2 -4.111952543117953e-01 -4.111952543018673e-01 9.92800e-12 2.35601e-10 3 -7.756941594874853e-01 -7.756941594774652e-01 1.00201e-11 9.40518e-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 = 12, direction = 3: |F_model - F_numer| error = ----------------------- = 8.42100e-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 = Fe | a0 = 3.611098289489746 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.116702355535924e-01 5.116702355710656e-01 1.74732e-11 1.80340e-10 2 4.871925876705453e-01 4.871925876828347e-01 1.22894e-11 4.47611e-11 3 4.395118884960417e-01 4.395118885033052e-01 7.26352e-12 1.24835e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 7.004442950935794e-03 7.004442959320330e-03 8.38454e-12 6.25977e-10 2 -4.860141008754449e-01 -4.860141009867651e-01 1.11320e-10 2.04234e-10 3 -1.287353385817888e+00 -1.287353385799813e+00 1.80753e-11 3.44614e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 7.414952660368004e-01 7.414952660182734e-01 1.85270e-11 4.08495e-10 2 -7.466544130045786e-01 -7.466544130353741e-01 3.07955e-11 3.06358e-10 3 -1.467667456903212e+00 -1.467667457162400e+00 2.59188e-10 1.83257e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -8.076840302336773e-01 -8.076840302557514e-01 2.20741e-11 1.02040e-08 * 2 2.747061731416715e+00 2.747061731434516e+00 1.78013e-11 2.64380e-10 3 -1.553990106201748e+00 -1.553990106311799e+00 1.10052e-10 3.01992e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -5.968226921157112e-01 -5.968226921341030e-01 1.83918e-11 2.17400e-10 2 3.597376060578298e-01 3.597376060145610e-01 4.32689e-11 1.42508e-09 3 3.691164851775683e-01 3.691164851716316e-01 5.93664e-12 8.75693e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -5.231024139968400e-01 -5.231024139574396e-01 3.94004e-11 8.05189e-11 2 -2.787649274848367e-01 -2.787649275116951e-01 2.68585e-11 1.97158e-10 3 5.680555370902132e-01 5.680555371582751e-01 6.80619e-11 2.15363e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 8.547468195594481e-02 8.547468196073557e-02 4.79077e-12 1.00729e-09 2 8.300558257868164e-01 8.300558257789361e-01 7.88025e-12 5.16840e-10 3 -6.410551031634675e-01 -6.410551031555805e-01 7.88702e-12 1.15107e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.835020010004334e+00 1.835020009936365e+00 6.79685e-11 1.25395e-09 2 -6.376469988873665e-01 -6.376469988880410e-01 6.74460e-13 5.92445e-10 3 5.535633709347887e-01 5.535633709382202e-01 3.43148e-12 3.29961e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 7.742368608388134e-01 7.742368607396629e-01 9.91505e-11 2.09516e-10 2 -3.008776339939314e-02 -3.008776341219768e-02 1.28045e-11 1.16381e-10 3 8.078650195445942e-01 8.078650195236639e-01 2.09304e-11 3.10052e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 4.986346220767672e-02 4.986346221042753e-02 2.75081e-12 1.71903e-10 2 -8.090056422290032e-01 -8.090056422244488e-01 4.55436e-12 3.56173e-10 3 8.134237338205956e-01 8.134237337522291e-01 6.83665e-11 2.48511e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -3.885726997083454e+00 -3.885726997041339e+00 4.21148e-11 2.24758e-10 2 1.110327965508078e+00 1.110327965441764e+00 6.63138e-11 2.40727e-10 3 -2.072703369418121e+00 -2.072703369354727e+00 6.33942e-11 1.44879e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 8.818045897315130e-01 8.818045897517192e-01 2.02062e-11 2.96001e-10 2 -7.926731557289342e-01 -7.926731557288376e-01 9.65894e-14 1.89308e-10 3 1.632818789584436e-01 1.632818789274301e-01 3.10136e-11 1.64346e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 2.910865314386307e-01 2.910865314496940e-01 1.10634e-11 9.72645e-11 2 1.090796661370058e+00 1.090796661272346e+00 9.77118e-11 3.46696e-10 3 -9.395784772888474e-01 -9.395784772744915e-01 1.43558e-11 4.94503e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.525875478906994e-01 -7.525875478844807e-01 6.21869e-12 3.09427e-10 2 -6.738767028320705e-01 -6.738767028511327e-01 1.90622e-11 6.79201e-12 3 6.081389030508887e-01 6.081389030582594e-01 7.37066e-12 1.93919e-09 * ----------------------------------------------------------------------------------------------------- 15 Fe 1 -9.773295571079010e-02 -9.773295571796538e-02 7.17527e-12 1.50172e-08 * 2 3.885920050811112e-01 3.885920050988070e-01 1.76958e-11 2.58325e-10 3 8.278900813197222e-01 8.278900813063583e-01 1.33639e-11 2.20743e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 9.767225320726843e-01 9.767225320207072e-01 5.19771e-11 2.14749e-10 2 -6.751477809851284e-01 -6.751477809883625e-01 3.23408e-12 1.49280e-10 3 -1.536304481018803e+00 -1.536304481049666e+00 3.08631e-11 2.06915e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.764790698366830e+00 -1.764790698519318e+00 1.52488e-10 7.57918e-10 2 -4.156628148637809e+00 -4.156628148729918e+00 9.21085e-11 5.00553e-10 3 1.740714752566382e+00 1.740714752467078e+00 9.93037e-11 5.38429e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.600002953197148e+00 1.600002953060429e+00 1.36719e-10 3.46073e-10 2 2.277658536344921e+00 2.277658536334567e+00 1.03539e-11 5.46504e-10 3 -6.174502997742868e-01 -6.174502997980624e-01 2.37756e-11 1.90305e-09 * ----------------------------------------------------------------------------------------------------- 19 Fe 1 4.766063268700675e-01 4.766063269327616e-01 6.26941e-11 2.41903e-10 2 -5.705663073511128e-01 -5.705663073773006e-01 2.61878e-11 2.39396e-09 * 3 6.436149582034931e-01 6.436149582090898e-01 5.59663e-12 1.54410e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.905238238911169e-01 -1.905238238737324e-01 1.73846e-11 1.39823e-10 2 1.597010000092357e+00 1.597010000123528e+00 3.11713e-11 1.86166e-09 * 3 1.212442691367522e+00 1.212442691368207e+00 6.85230e-13 1.70581e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -8.458256191229254e-01 -8.458256191253807e-01 2.45526e-12 2.72351e-09 * 2 -7.795721972943694e-02 -7.795721965909895e-02 7.03380e-11 2.56350e-10 3 1.099717109784531e+00 1.099717109796310e+00 1.17788e-11 4.36269e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 5.281632586284933e-01 5.281632586345726e-01 6.07925e-12 1.00051e-09 2 1.209540056198700e+00 1.209540056188674e+00 1.00260e-11 4.03497e-10 3 -1.382347658792626e+00 -1.382347658808962e+00 1.63354e-11 5.07916e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.526453992234068e-01 1.526453992161881e-01 7.21875e-12 1.48877e-10 2 -1.149267726732068e+00 -1.149267726755384e+00 2.33162e-11 6.82974e-10 3 3.996618604496725e-01 3.996618605445833e-01 9.49108e-11 1.76487e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.224220390338924e+00 -1.224220390272650e+00 6.62734e-11 4.36714e-09 * 2 8.675261263994213e-01 8.675261263777739e-01 2.16474e-11 8.13698e-11 3 -2.743074008162339e-01 -2.743074008850744e-01 6.88405e-11 5.97566e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 6.304320016369646e-01 6.304320015336294e-01 1.03335e-10 3.05457e-10 2 -1.481192695787414e-02 -1.481192701653646e-02 5.86623e-11 1.94590e-10 3 -4.116024107693165e-01 -4.116024107365618e-01 3.27547e-11 2.41253e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.053388691812352e+00 -1.053388691884678e+00 7.23264e-11 4.92341e-10 2 -8.233623362550156e-01 -8.233623363267474e-01 7.17317e-11 4.35191e-11 3 1.705716847657177e+00 1.705716847681391e+00 2.42135e-11 2.42917e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 3.026999752942602e-01 3.026999753022026e-01 7.94231e-12 4.38220e-09 * 2 -3.605473602589140e-02 -3.605473607531789e-02 4.94265e-11 7.04983e-11 3 -7.900151849508934e-01 -7.900151848842817e-01 6.66117e-11 3.11493e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 7.045664825418442e-01 7.045664825853500e-01 4.35059e-11 1.52646e-10 2 -5.415159485897616e-01 -5.415159485884713e-01 1.29030e-12 4.55957e-11 3 -7.469705398778369e-01 -7.469705397813277e-01 9.65092e-11 2.88178e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 2.825807890251888e+00 2.825807890166004e+00 8.58837e-11 1.58980e-10 2 1.217798264105028e+00 1.217798264123921e+00 1.88929e-11 1.98867e-10 3 3.135079377873312e+00 3.135079377842778e+00 3.05342e-11 1.05866e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -4.238569730203537e-01 -4.238569729465541e-01 7.37997e-11 2.81573e-10 2 -7.793967697075534e-01 -7.793967697086879e-01 1.13443e-12 1.11202e-10 3 3.228763085912391e-01 3.228763085798820e-01 1.13571e-11 1.39657e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -3.763677095853042e-01 -3.763677095730273e-01 1.22769e-11 1.03008e-10 2 -5.613058279181599e-01 -5.613058279578949e-01 3.97350e-11 8.41972e-11 3 -9.737215688962623e-01 -9.737215689075224e-01 1.12601e-11 1.85905e-09 * ----------------------------------------------------------------------------------------------------- 32 Fe 1 -8.326723572660208e-01 -8.326723572034590e-01 6.25618e-11 4.43451e-10 2 -3.425589327001416e-01 -3.425589326562302e-01 4.39114e-11 9.43874e-10 3 -7.156033611966385e-01 -7.156033612263817e-01 2.97432e-11 4.07714e-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 = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 3.96048e-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 = Cr Fe | a0 = 3.634513699569652 | (Configuration in file "config-CrFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 8.818584634807136e-01 8.818584634877384e-01 7.02483e-12 4.37944e-11 2 8.686585758594697e-01 8.686585758281784e-01 3.12913e-11 1.90831e-10 3 5.470637819112376e-01 5.470637819029358e-01 8.30180e-12 1.84086e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 2.668631783864683e-01 2.668631783687625e-01 1.77058e-11 2.77045e-10 2 -3.201165094564777e-01 -3.201165094615579e-01 5.08021e-12 8.63974e-11 3 1.340262004973291e+00 1.340262004894433e+00 7.88574e-11 2.04920e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 1.926894793104376e-01 1.926894793383673e-01 2.79298e-11 6.58224e-11 2 5.597333696992164e-01 5.597333696871772e-01 1.20391e-11 4.14675e-11 3 -6.873365325256747e-01 -6.873365325719022e-01 4.62275e-11 9.76617e-11 ----------------------------------------------------------------------------------------------------- 4 Cr 1 4.237161688723741e-01 4.237161688935261e-01 2.11520e-11 5.05308e-11 2 -3.528061648427604e-01 -3.528061648681310e-01 2.53706e-11 2.18039e-10 3 -3.303084998470188e-01 -3.303084998752823e-01 2.82636e-11 5.11839e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -3.342405842729429e-01 -3.342405842821724e-01 9.22951e-12 8.79757e-10 2 8.371668481831090e-01 8.371668481805954e-01 2.51366e-12 7.77950e-11 3 8.776931862545664e-01 8.776931862531619e-01 1.40443e-12 6.76638e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 7.343604715338319e-01 7.343604715352662e-01 1.43430e-12 6.86266e-10 2 -1.113809359792694e+00 -1.113809359821121e+00 2.84264e-11 1.48735e-10 3 6.408294623848432e-01 6.408294623751233e-01 9.71989e-12 9.05349e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -5.736657204215679e-01 -5.736657204231811e-01 1.61315e-12 4.07417e-10 2 1.048769245599975e+00 1.048769245601428e+00 1.45306e-12 5.14098e-11 3 -1.163059310200913e-01 -1.163059310271103e-01 7.01900e-12 3.31481e-11 ----------------------------------------------------------------------------------------------------- 8 Cr 1 1.020956539294751e+00 1.020956539300120e+00 5.36837e-12 5.57483e-11 2 -2.667794993707112e+00 -2.667794993692803e+00 1.43090e-11 1.58098e-10 3 -2.082737343951488e-01 -2.082737343896711e-01 5.47773e-12 2.58788e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 8.187448812379228e-01 8.187448812449857e-01 7.06291e-12 8.28237e-10 2 -1.786336931089396e-01 -1.786336931413554e-01 3.24158e-11 1.43919e-10 3 5.304595128023895e-01 5.304595127962074e-01 6.18205e-12 3.25841e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -4.776137347263051e-02 -4.776137350800885e-02 3.53783e-11 6.89262e-11 2 -9.214302317567757e-01 -9.214302317633990e-01 6.62326e-12 3.00062e-10 3 6.687720097266343e-01 6.687720097181182e-01 8.51608e-12 2.22557e-09 * ----------------------------------------------------------------------------------------------------- 11 Fe 1 -3.245386289614621e+00 -3.245386289619511e+00 4.89031e-12 1.11380e-08 * 2 3.320759797477789e-01 3.320759797430397e-01 4.73926e-12 1.76313e-10 3 -1.753128125117491e+00 -1.753128125160614e+00 4.31235e-11 9.58811e-11 ----------------------------------------------------------------------------------------------------- 12 Cr 1 8.063145431175334e-02 8.063145426706309e-02 4.46903e-11 1.32812e-10 2 9.054316744028792e-02 9.054316740162568e-02 3.86622e-11 2.22802e-10 3 -5.655507766056747e-01 -5.655507765770561e-01 2.86186e-11 3.00839e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -6.649172671024307e-01 -6.649172670876309e-01 1.47998e-11 3.13598e-10 2 1.820049281861406e+00 1.820049281867573e+00 6.16662e-12 1.02847e-10 3 -8.910162388527980e-01 -8.910162388551092e-01 2.31115e-12 2.25779e-09 * ----------------------------------------------------------------------------------------------------- 14 Fe 1 -6.126335575517131e-01 -6.126335575406404e-01 1.10727e-11 1.50048e-10 2 -7.958592492564305e-01 -7.958592492562263e-01 2.04170e-13 4.54066e-11 3 5.745161986355224e-01 5.745161986708857e-01 3.53633e-11 1.49917e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -9.266679649728368e-01 -9.266679650045092e-01 3.16724e-11 2.30097e-10 2 2.534063722019382e-01 2.534063721334966e-01 6.84416e-11 8.74544e-10 3 -2.410910780254438e-01 -2.410910780629510e-01 3.75072e-11 6.02857e-11 ----------------------------------------------------------------------------------------------------- 16 Cr 1 8.100162436014788e-01 8.100162436260292e-01 2.45504e-11 1.15339e-09 * 2 1.043477493031048e+00 1.043477493049194e+00 1.81462e-11 2.92136e-10 3 -6.109111178794185e-01 -6.109111178536496e-01 2.57689e-11 1.39837e-09 * ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.126301535868882e+00 -1.126301535870210e+00 1.32760e-12 5.97579e-10 2 5.093538287361141e-01 5.093538287128180e-01 2.32961e-11 5.99152e-11 3 -8.977004620238020e-01 -8.977004620042262e-01 1.95759e-11 1.80227e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -4.394502165875715e-01 -4.394502166023473e-01 1.47758e-11 1.06510e-10 2 -4.017427318380153e-01 -4.017427320090095e-01 1.70994e-10 1.09448e-08 * 3 -5.861737377518352e-01 -5.861737377406963e-01 1.11390e-11 5.22900e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 8.421593035232310e-01 8.421593035394777e-01 1.62467e-11 3.95491e-09 * 2 2.112320385225265e-01 2.112320384784312e-01 4.40953e-11 1.14644e-10 3 8.741806468952473e-01 8.741806469156699e-01 2.04226e-11 2.25226e-09 * ----------------------------------------------------------------------------------------------------- 20 Cr 1 4.949864411063439e-01 4.949864410858900e-01 2.04539e-11 2.09751e-10 2 1.678125677438833e-01 1.678125677430453e-01 8.37913e-13 1.97862e-10 3 -7.036022031124542e-01 -7.036022031171030e-01 4.64873e-12 3.18478e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.165808401573542e+00 -1.165808401468877e+00 1.04665e-10 1.10992e-10 2 -1.147969063350708e-01 -1.147969063740644e-01 3.89936e-11 1.50427e-10 3 -9.630363432353326e-01 -9.630363432746030e-01 3.92704e-11 2.05307e-10 ----------------------------------------------------------------------------------------------------- 22 Cr 1 -7.460230620723555e-01 -7.460230620740476e-01 1.69209e-12 2.51980e-10 2 8.161075512716041e-01 8.161075512811781e-01 9.57401e-12 1.81379e-10 3 -2.523904875356878e-01 -2.523904875394950e-01 3.80718e-12 2.46684e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 5.871088864991285e-01 5.871088864884065e-01 1.07220e-11 8.47621e-11 2 -1.811970912233741e-01 -1.811970912297066e-01 6.33252e-12 1.53136e-10 3 7.595506346762935e-01 7.595506346883026e-01 1.20092e-11 6.33205e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 5.480756702189205e-01 5.480756701678333e-01 5.10871e-11 2.63572e-10 2 5.969952897417140e-01 5.969952896667564e-01 7.49576e-11 5.71712e-11 3 -9.553947787786082e-01 -9.553947787662368e-01 1.23714e-11 3.09295e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 3.270664073292337e-01 3.270664073101487e-01 1.90850e-11 1.31930e-10 2 -2.848270717666079e-01 -2.848270717788751e-01 1.22672e-11 1.01333e-10 3 5.589804275596499e-01 5.589804275338911e-01 2.57588e-11 2.63225e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -2.522323189177694e-01 -2.522323189034316e-01 1.43378e-11 1.60083e-10 2 -7.265534442835769e-01 -7.265534442934415e-01 9.86455e-12 1.59905e-10 3 4.355307081815623e-01 4.355307081269507e-01 5.46116e-11 1.60610e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 1.486613387795307e-01 1.486613387820674e-01 2.53669e-12 1.86859e-09 * 2 1.065113942844085e+00 1.065113942867993e+00 2.39075e-11 8.51723e-11 3 4.966913451368304e-01 4.966913451382266e-01 1.39622e-12 1.01905e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 5.320887856981458e-01 5.320887857072742e-01 9.12848e-12 4.39278e-11 2 -4.975773612624660e-01 -4.975773612822522e-01 1.97862e-11 1.66570e-10 3 -5.322762403897920e-01 -5.322762403800793e-01 9.71279e-12 9.36196e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 2.783098404120250e+00 2.783098404214682e+00 9.44320e-11 1.04250e-08 * 2 -1.701316426741694e-01 -1.701316425831397e-01 9.10296e-11 5.86375e-11 3 3.735498800685270e+00 3.735498800696393e+00 1.11227e-11 1.71811e-08 * ----------------------------------------------------------------------------------------------------- 30 Cr 1 -3.444611634578865e-02 -3.444611637054670e-02 2.47581e-11 1.53244e-10 2 -6.213482296008691e-01 -6.213482296152314e-01 1.43623e-11 2.28989e-09 * 3 1.587561743121257e-03 1.587561744386463e-03 1.26521e-12 2.48631e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 -1.055604811627814e+00 -1.055604811635784e+00 7.96985e-12 5.10154e-11 2 4.869244800321569e-02 4.869244800568719e-02 2.47150e-12 7.52398e-10 3 -1.334588440976508e+00 -1.334588440967510e+00 8.99747e-12 2.17725e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -2.679428969020502e-01 -2.679428969310332e-01 2.89830e-11 1.62380e-09 * 2 -9.205633195820341e-01 -9.205633195922064e-01 1.01723e-11 7.49907e-10 3 -4.125315534936798e-01 -4.125315534838372e-01 9.84263e-12 1.56768e-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 = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 7.96949e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.42100e-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: B Comment: The letter grade B was assigned because the normalized error in the computation was 8.42100e-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.