!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_TiO__SM_349577644423_000 Supported species : O Ti random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = O | a0 = 18.375 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -2.233169601796318e-01 -2.233169601795284e-01 1.03417e-13 9.99589e-13 2 -3.097087668022711e-01 -3.097087668029268e-01 6.55698e-13 2.00784e-12 3 -3.288360902054199e-01 -3.288360902055179e-01 9.80327e-14 3.87257e-12 ----------------------------------------------------------------------------------------------------- 2 O 1 -1.113961239333457e-01 -1.113961239334697e-01 1.24067e-13 9.24039e-13 2 1.554470014751727e-01 1.554470014750581e-01 1.14631e-13 5.56444e-13 3 -3.425016760318789e-01 -3.425016760318266e-01 5.23470e-14 8.38574e-12 * ----------------------------------------------------------------------------------------------------- 3 O 1 1.367455274688711e-01 1.367455274688919e-01 2.07889e-14 5.38430e-13 2 -4.912702365870600e-01 -4.912702365867357e-01 3.24296e-13 2.50994e-12 3 -1.571171331221070e-01 -1.571171331220914e-01 1.55709e-14 3.39229e-13 ----------------------------------------------------------------------------------------------------- 4 O 1 -4.010755189815834e-01 -4.010755189812580e-01 3.25406e-13 1.77636e-12 2 9.464228913086638e-02 9.464228913126232e-02 3.95947e-13 5.13867e-13 3 3.043558475875323e-02 3.043558475877074e-02 1.75172e-14 3.33761e-14 ----------------------------------------------------------------------------------------------------- 5 O 1 -2.778680616088643e-02 -2.778680616090675e-02 2.03171e-14 9.56051e-13 2 -5.208540093255141e-01 -5.208540093252980e-01 2.16049e-13 6.18838e-13 3 -2.747459249757801e-01 -2.747459249755461e-01 2.34035e-13 2.78166e-13 ----------------------------------------------------------------------------------------------------- 6 O 1 3.505115897398502e-01 3.505115897400136e-01 1.63314e-13 1.38084e-12 2 2.307859620841749e-01 2.307859620837971e-01 3.77781e-13 1.81383e-13 3 -3.914360959296834e-01 -3.914360959299226e-01 2.39198e-13 3.55660e-13 ----------------------------------------------------------------------------------------------------- 7 O 1 4.963645924230858e-01 4.963645924229611e-01 1.24678e-13 3.07365e-13 2 -8.496086704567354e-01 -8.496086704568433e-01 1.07914e-13 1.16795e-12 3 -4.009088680673924e-01 -4.009088680667739e-01 6.18505e-13 2.79893e-12 ----------------------------------------------------------------------------------------------------- 8 O 1 -3.308293683243730e-01 -3.308293683245110e-01 1.38001e-13 3.61766e-13 2 -2.634574855118988e-01 -2.634574855119884e-01 8.95395e-14 8.25895e-13 3 -1.365990458918401e-01 -1.365990458917094e-01 1.30701e-13 7.54036e-13 ----------------------------------------------------------------------------------------------------- 9 O 1 -3.623549675167725e-01 -3.623549675162443e-01 5.28244e-13 3.80268e-12 2 -1.915186871036210e-01 -1.915186871037326e-01 1.11605e-13 1.82132e-13 3 -5.067953539664334e-01 -5.067953539664027e-01 3.06422e-14 1.10678e-12 ----------------------------------------------------------------------------------------------------- 10 O 1 -1.069446842430503e-01 -1.069446842431972e-01 1.46938e-13 1.40359e-12 2 5.435000803541098e-01 5.435000803539226e-01 1.87184e-13 5.24869e-12 3 -5.845788986139059e-01 -5.845788986136314e-01 2.74447e-13 3.51841e-12 ----------------------------------------------------------------------------------------------------- 11 O 1 -4.804585024331563e-02 -4.804585024348671e-02 1.71085e-13 2.03953e-12 2 -2.452777967283743e-01 -2.452777967290073e-01 6.32994e-13 1.58054e-12 3 -5.490958531949883e-03 -5.490958531894898e-03 5.49855e-14 4.73385e-13 ----------------------------------------------------------------------------------------------------- 12 O 1 -3.767908528773557e-01 -3.767908528772698e-01 8.59313e-14 4.48031e-13 2 5.669074843150423e-01 5.669074843149569e-01 8.54872e-14 2.95608e-12 3 3.310611041781370e-02 3.310611041825075e-02 4.37053e-13 5.00315e-13 ----------------------------------------------------------------------------------------------------- 13 O 1 -1.305080638824375e-01 -1.305080638829947e-01 5.57110e-13 2.74891e-13 2 -3.561798833542147e-01 -3.561798833541068e-01 1.07858e-13 2.56628e-13 3 -1.029110999625739e+00 -1.029110999629517e+00 3.77831e-12 7.06679e-12 ----------------------------------------------------------------------------------------------------- 14 O 1 2.951938930975395e-01 2.951938930975406e-01 1.05471e-15 1.10706e-12 2 3.587059954533072e-01 3.587059954538228e-01 5.15643e-13 2.31404e-12 3 -2.712324093345367e-01 -2.712324093344645e-01 7.21645e-14 3.00132e-12 ----------------------------------------------------------------------------------------------------- 15 O 1 9.883927355079591e-01 9.883927355076506e-01 3.08531e-13 7.33080e-13 2 -2.007003289581328e-01 -2.007003289576355e-01 4.97297e-13 9.13658e-13 3 8.122638736579309e-02 8.122638736579370e-02 6.10623e-16 2.67508e-13 ----------------------------------------------------------------------------------------------------- 16 O 1 1.801969457021122e-01 1.801969457021640e-01 5.18752e-14 1.68926e-12 2 9.048295444950332e-01 9.048295444944089e-01 6.24278e-13 1.53166e-12 3 2.253022903558598e-01 2.253022903561349e-01 2.75113e-13 4.68015e-13 ----------------------------------------------------------------------------------------------------- 17 O 1 -5.225532595274733e-01 -5.225532595276938e-01 2.20490e-13 5.55556e-13 2 -3.723750770944529e-01 -3.723750770945180e-01 6.50591e-14 1.35603e-12 3 -8.864211573086753e-02 -8.864211573133991e-02 4.72386e-13 1.19957e-12 ----------------------------------------------------------------------------------------------------- 18 O 1 1.195191468260089e-01 1.195191468259193e-01 8.96228e-14 9.73985e-13 2 2.514383716157785e-01 2.514383716158251e-01 4.65739e-14 2.12946e-12 3 2.130690265123429e-01 2.130690265128062e-01 4.63352e-13 1.28504e-11 * ----------------------------------------------------------------------------------------------------- 19 O 1 1.618553804913819e-01 1.618553804915668e-01 1.84935e-13 3.64458e-13 2 -3.925375678892646e-01 -3.925375678894358e-01 1.71252e-13 3.85414e-13 3 3.524171614981151e-01 3.524171614979628e-01 1.52323e-13 2.66503e-12 ----------------------------------------------------------------------------------------------------- 20 O 1 -2.860034370271605e-01 -2.860034370273105e-01 1.49991e-13 7.05269e-13 2 2.210343672624940e-01 2.210343672624864e-01 7.63278e-15 1.11383e-12 3 2.988886689252729e-01 2.988886689250393e-01 2.33646e-13 2.24992e-12 ----------------------------------------------------------------------------------------------------- 21 O 1 -3.132127116755378e-01 -3.132127116757583e-01 2.20546e-13 2.68474e-12 2 -4.011480156150280e-01 -4.011480156152820e-01 2.53964e-13 6.00631e-13 3 1.846407141225416e-01 1.846407141225156e-01 2.59792e-14 1.01508e-12 ----------------------------------------------------------------------------------------------------- 22 O 1 5.497454819474095e-01 5.497454819473055e-01 1.03917e-13 2.78777e-12 2 5.282069106858225e-01 5.282069106853990e-01 4.23439e-13 9.45022e-13 3 4.699144763485847e-01 4.699144763489742e-01 3.89466e-13 1.71663e-12 ----------------------------------------------------------------------------------------------------- 23 O 1 1.809421432474171e-01 1.809421432473972e-01 1.98452e-14 5.65853e-13 2 -1.441024408275985e-01 -1.441024408276880e-01 8.95672e-14 1.05096e-12 3 3.182910575052043e-01 3.182910575052033e-01 9.99201e-16 3.99680e-13 ----------------------------------------------------------------------------------------------------- 24 O 1 1.539602419046445e-01 1.539602419049399e-01 2.95458e-13 1.18808e-11 * 2 -1.500310864480973e-01 -1.500310864479805e-01 1.16768e-13 3.51885e-13 3 2.940370847716582e-01 2.940370847719071e-01 2.48912e-13 2.18420e-12 ----------------------------------------------------------------------------------------------------- 25 O 1 -5.730048621575408e-01 -5.730048621584185e-01 8.77742e-13 5.06195e-12 2 -1.879449379747951e-01 -1.879449379748229e-01 2.77278e-14 8.32640e-13 3 3.544900381109328e-01 3.544900381104120e-01 5.20861e-13 9.98812e-13 ----------------------------------------------------------------------------------------------------- 26 O 1 -1.998791888481566e-01 -1.998791888481133e-01 4.32987e-14 1.66897e-12 2 6.788226465449186e-01 6.788226465445606e-01 3.58047e-13 1.41109e-12 3 -2.108628395299404e-01 -2.108628395304607e-01 5.20306e-13 8.33250e-13 ----------------------------------------------------------------------------------------------------- 27 O 1 5.207610618945829e-02 5.207610618966152e-02 2.03226e-13 3.15262e-13 2 -5.909038209152694e-01 -5.909038209153763e-01 1.06914e-13 2.01372e-12 3 4.309029374329159e-01 4.309029374329890e-01 7.31082e-14 6.93451e-12 ----------------------------------------------------------------------------------------------------- 28 O 1 -5.984789159863232e-01 -5.984789159869867e-01 6.63469e-13 1.27864e-12 2 5.228485587133379e-01 5.228485587133606e-01 2.26485e-14 3.78586e-13 3 2.168202254888241e-01 2.168202254887803e-01 4.37705e-14 7.65416e-13 ----------------------------------------------------------------------------------------------------- 29 O 1 -1.481092319794449e-01 -1.481092319795712e-01 1.26343e-13 3.46168e-13 2 -2.468802402908156e-01 -2.468802402904343e-01 3.81278e-13 1.88485e-12 3 2.091303686030610e-01 2.091303686028240e-01 2.37005e-13 1.10132e-11 * ----------------------------------------------------------------------------------------------------- 30 O 1 3.452980004055119e-01 3.452980004049152e-01 5.96745e-13 5.49616e-13 2 5.123648189225396e-01 5.123648189221680e-01 3.71592e-13 5.29021e-12 3 1.110333336074343e-01 1.110333336073001e-01 1.34240e-13 5.08052e-13 ----------------------------------------------------------------------------------------------------- 31 O 1 5.289122161812801e-01 5.289122161808335e-01 4.46643e-13 3.48832e-13 2 -2.108766327478032e-01 -2.108766327480859e-01 2.82663e-13 3.43886e-12 3 4.232026719885211e-01 4.232026719878272e-01 6.93834e-13 3.49543e-12 ----------------------------------------------------------------------------------------------------- 32 O 1 2.205768024118586e-01 2.205768024120609e-01 2.02283e-13 9.41969e-13 2 5.558416535783491e-01 5.558416535786248e-01 2.75668e-13 1.21481e-12 3 4.819502717438459e-01 4.819502717442951e-01 4.49252e-13 2.16788e-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 = 12, direction = 3: |F_model - F_numer| error = ----------------------- = 1.32016e-11 max{|F_numer|, eps} WARNING: The model provided, Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_TiO__SM_349577644423_000, does not possess a non-trivial energy interaction for species Ti as required by this Verification Check. Skipping... ERROR: Unable to perform verification check. Message = Maximum iterations (1000) exceeded in call to function perturb_until_all_forces_sizeable()