!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000 Supported species : Cu Ta 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 = 3.614959716796875 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 4.717999227188182e-01 4.717999219454515e-01 7.73367e-10 8.31118e-10 2 1.488332774721826e-01 1.488332770941190e-01 3.78064e-10 2.51168e-09 3 -1.135762042180861e-01 -1.135762042116128e-01 6.47336e-12 1.35845e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.416471659663164e-01 -4.416471661664577e-01 2.00141e-10 7.79048e-10 2 9.249880091627856e-01 9.249880092247942e-01 6.20086e-11 6.41194e-10 3 8.430344093285208e-01 8.430344096477072e-01 3.19186e-10 6.87196e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.175201568379841e-01 2.175201569619837e-01 1.24000e-10 4.63855e-10 2 8.583219173306141e-01 8.583219143229632e-01 3.00765e-09 4.70850e-09 3 1.034844739435328e+00 1.034844739263084e+00 1.72244e-10 1.52319e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 8.806988193595983e-01 8.806988192233913e-01 1.36207e-10 4.73273e-10 2 3.217805211748859e-01 3.217805210041604e-01 1.70726e-10 1.28568e-09 3 8.547744125176157e-01 8.547744125628524e-01 4.52367e-11 4.74004e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.030848243012915e-01 3.030848242218820e-01 7.94095e-11 9.42998e-10 2 3.227358640006399e-01 3.227358639935050e-01 7.13490e-12 1.52367e-09 3 1.386628646194688e-01 1.386628648446999e-01 2.25231e-10 2.65509e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.055185523758790e+00 -1.055185523684260e+00 7.45306e-11 1.07875e-09 2 4.785994627603514e-01 4.785994626350131e-01 1.25338e-10 1.81538e-09 3 9.567580719770068e-01 9.567580717667226e-01 2.10284e-10 6.40280e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.536641775781521e+00 1.536641775362749e+00 4.18772e-10 3.94346e-09 2 -2.610317377619531e+00 -2.610317377638380e+00 1.88494e-11 2.19359e-09 3 -3.143877248998684e+00 -3.143877250139198e+00 1.14051e-09 8.97341e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.613089089196721e+00 -2.613089104910519e+00 1.57138e-08 2.09799e-08 * 2 -7.389940296964587e-01 -7.389940293639795e-01 3.32479e-10 4.14412e-09 3 -5.197234903093344e-01 -5.197234839721722e-01 6.33716e-09 7.32560e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 9.525041987047522e-02 9.525042156272973e-02 1.69225e-09 2.06829e-09 2 -2.324096331219234e+00 -2.324096332049578e+00 8.30344e-10 1.36312e-09 3 -1.945796671825142e+00 -1.945796671802149e+00 2.29925e-11 1.43850e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.200870390630983e+00 -1.200870390662223e+00 3.12406e-11 3.04636e-09 2 1.332504652998150e+00 1.332504653593990e+00 5.95840e-10 1.20642e-09 3 -1.790938623397627e+00 -1.790938623357526e+00 4.01010e-11 2.61858e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -4.601768757714284e-01 -4.601768754840390e-01 2.87389e-10 2.97037e-09 2 -2.457595708104819e+00 -2.457595708171118e+00 6.62985e-11 3.55173e-09 3 1.451629249965233e+00 1.451629248979497e+00 9.85736e-10 3.88098e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.249753819582258e-01 2.249753823072389e-01 3.49013e-10 4.21409e-09 2 2.322164884979316e+00 2.322164884615753e+00 3.63563e-10 8.79481e-10 3 1.591001180258129e+00 1.591001180661497e+00 4.03368e-10 4.72343e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.093022179615653e+00 -1.093022182561090e+00 2.94544e-09 8.58686e-09 2 -2.583209994476237e+00 -2.583209993754136e+00 7.22100e-10 2.89672e-09 3 -3.888247755127539e+00 -3.888247756164789e+00 1.03725e-09 1.52912e-08 * ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.957806220432674e-01 1.957806220658254e-01 2.25580e-11 1.14658e-09 2 8.137557215411946e-01 8.137557215943563e-01 5.31617e-11 3.53993e-09 3 -1.909458006483328e-01 -1.909458005433327e-01 1.05000e-10 1.00544e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.596161434409574e+00 3.596161434095917e+00 3.13657e-10 4.29823e-09 2 -7.233166443911077e-01 -7.233166446671355e-01 2.76028e-10 1.34671e-09 3 2.100106893329711e+00 2.100106891290421e+00 2.03929e-09 3.66360e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.087384920188618e+00 1.087384920306027e+00 1.17409e-10 1.02522e-09 2 2.866753743711872e+00 2.866753745189582e+00 1.47771e-09 6.94953e-09 3 1.747647479099681e+00 1.747647477100559e+00 1.99912e-09 1.92233e-08 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 6.012112259580868e-01 6.012112258726842e-01 8.54027e-11 1.51924e-09 2 4.597383616597098e-01 4.597383616978928e-01 3.81830e-11 5.27533e-09 3 -4.324948262264440e-01 -4.324948264047708e-01 1.78327e-10 1.37567e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 6.626542423127978e-01 6.626542424662867e-01 1.53489e-10 1.94203e-09 2 5.648139542292108e-01 5.648139547080711e-01 4.78860e-10 1.04347e-09 3 -1.028404167372950e+00 -1.028404167070743e+00 3.02207e-10 1.33156e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 3.415054930036471e-01 3.415054929781288e-01 2.55183e-11 9.24372e-10 2 4.728878982612866e-01 4.728878983515484e-01 9.02618e-11 4.13964e-10 3 -6.077390125100827e-01 -6.077390124814743e-01 2.86083e-11 4.96391e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 5.647962986441049e-01 5.647962985894768e-01 5.46281e-11 4.99579e-09 2 5.440730144970927e-01 5.440730139723411e-01 5.24752e-10 1.26013e-09 3 -4.694550609886851e-01 -4.694550614818978e-01 4.93213e-10 4.90704e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.158975920673714e+00 -2.158975926274619e+00 5.60091e-09 6.31011e-09 2 2.191237219055589e-01 2.191237312887684e-01 9.38321e-09 1.02742e-08 3 1.812497506233839e+00 1.812497505350267e+00 8.83572e-10 5.07721e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 7.691593248567625e-01 7.691593250215244e-01 1.64762e-10 4.33335e-10 2 2.394702314771588e+00 2.394702314271007e+00 5.00581e-10 1.06549e-09 3 2.118046632777871e+00 2.118046632573197e+00 2.04674e-10 3.27616e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -8.343878883203398e-01 -8.343878897588577e-01 1.43852e-09 7.67484e-10 2 7.423173464049914e-01 7.423173473781310e-01 9.73140e-10 3.78615e-09 3 -6.173970648343506e-01 -6.173970646593424e-01 1.75008e-10 5.13007e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.576227105558087e-01 1.576227107392939e-01 1.83485e-10 1.31204e-08 2 1.197913412055262e-01 1.197913413814563e-01 1.75930e-10 5.40499e-09 3 -1.020551603515276e+00 -1.020551604588794e+00 1.07352e-09 4.56453e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -7.762882395995204e-01 -7.762882268597157e-01 1.27398e-08 2.20918e-08 * 2 -1.357182171550241e+00 -1.357182178755875e+00 7.20563e-09 1.54732e-08 * 3 6.206525973981381e-01 6.206525971451893e-01 2.52949e-10 3.92729e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -3.583832859552224e-01 -3.583832858484519e-01 1.06770e-10 4.92799e-10 2 1.985318205131246e+00 1.985318205093941e+00 3.73055e-11 1.57678e-09 3 -1.681481719763029e+00 -1.681481719821104e+00 5.80751e-11 1.19054e-07 * ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.410633984026878e+00 1.410633984683187e+00 6.56309e-10 1.93987e-09 2 -4.232572093935882e+00 -4.232572094858708e+00 9.22825e-10 1.25197e-09 3 1.440028095392408e+00 1.440028095969550e+00 5.77141e-10 1.47814e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.281453605909706e+00 -1.281453606031107e+00 1.21401e-10 5.61148e-10 2 1.197126454611714e+00 1.197126455121438e+00 5.09724e-10 2.17091e-09 3 -2.508467868476578e-01 -2.508467871239106e-01 2.76253e-10 1.12476e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -8.858912843707021e-01 -8.858912837143419e-01 6.56360e-10 5.37635e-10 2 -1.054546989606096e+00 -1.054546990058660e+00 4.52564e-10 3.09095e-09 3 1.247174907630396e+00 1.247174906182435e+00 1.44796e-09 2.98669e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.892661513362071e-01 -6.892661509293685e-01 4.06839e-10 1.18182e-09 2 9.551599368384658e-01 9.551599372418570e-01 4.03391e-10 1.46504e-09 3 -1.349051736670618e+00 -1.349051736532444e+00 1.38174e-10 1.26662e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -3.361417921904483e-02 -3.361417920502795e-02 1.40169e-11 2.81277e-09 2 -2.059577319423096e+00 -2.059577319289156e+00 1.33940e-10 2.70917e-09 3 1.200613586360765e+00 1.200613586716124e+00 3.55359e-10 3.05418e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 7.653702234968878e-01 7.653702235889538e-01 9.20660e-11 1.33803e-09 2 9.591805537432266e-02 9.591805566826857e-02 2.93946e-10 8.30933e-09 3 -1.069448530702766e-01 -1.069448541729776e-01 1.10270e-09 4.86405e-09 ----------------------------------------------------------------------------------------------------- * 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 = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 4.28215e-08 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 = Ta | a0 = 4.140231132507324 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 4.355392547636016e-01 4.355392548061791e-01 4.25774e-11 9.28874e-10 2 1.457814357924108e+00 1.457814357963253e+00 3.91447e-11 5.79983e-09 3 1.153877456487706e+00 1.153877456493580e+00 5.87375e-12 9.34056e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 1.073115779292122e-01 1.073115777447996e-01 1.84413e-10 1.96666e-09 2 -2.189520867208405e-01 -2.189520867557179e-01 3.48774e-11 1.20098e-08 3 8.852035370276018e-01 8.852035369355647e-01 9.20370e-11 2.45238e-09 ----------------------------------------------------------------------------------------------------- 3 Ta 1 1.042871314088917e+00 1.042871290453730e+00 2.36352e-08 3.47171e-08 2 9.181261760284005e-01 9.181261758600157e-01 1.68385e-10 1.37823e-09 3 7.427702553584752e-01 7.427702857531189e-01 3.03946e-08 4.02033e-08 ----------------------------------------------------------------------------------------------------- 4 Ta 1 1.094585151070718e+00 1.094585150414497e+00 6.56221e-10 4.83432e-09 2 1.227412308344626e+00 1.227412308383806e+00 3.91795e-11 4.83572e-10 3 -1.816008999401721e+00 -1.816008999443330e+00 4.16092e-11 4.87357e-09 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -5.308326064816623e-01 -5.308326068350442e-01 3.53382e-10 3.24769e-10 2 2.193364745336554e+00 2.193364745581923e+00 2.45369e-10 1.37391e-09 3 2.052835718165663e+00 2.052835718115409e+00 5.02540e-11 1.96462e-09 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -1.573622374370738e+00 -1.573622374384003e+00 1.32654e-11 1.14850e-09 2 -5.304076048757937e-01 -5.304076052519126e-01 3.76119e-10 8.59566e-09 3 1.659518161026943e+00 1.659518159783972e+00 1.24297e-09 3.69348e-09 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -1.063732869199021e+00 -1.063732869309035e+00 1.10014e-10 3.34387e-10 2 1.892957007983302e+00 1.892957007517724e+00 4.65578e-10 4.92657e-08 3 -1.936720802041143e-01 -1.936720802296554e-01 2.55411e-11 2.67588e-09 ----------------------------------------------------------------------------------------------------- 8 Ta 1 7.848466470830285e-01 7.848466458805645e-01 1.20246e-09 1.68278e-09 2 -2.623178045093983e+00 -2.623178040358192e+00 4.73579e-09 2.55062e-08 3 2.827165041589868e-01 2.827165040462204e-01 1.12766e-10 1.52244e-08 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.227301407779414e+00 1.227301407894791e+00 1.15377e-10 6.68285e-09 2 -4.923281086249048e-01 -4.923281092509995e-01 6.26095e-10 1.31392e-09 3 1.521144219388196e+00 1.521144219434279e+00 4.60831e-11 3.95548e-10 ----------------------------------------------------------------------------------------------------- 10 Ta 1 8.707429517704371e-02 8.707429359441350e-02 1.58263e-09 5.90977e-09 2 -7.909666408681175e-01 -7.909666401327571e-01 7.35360e-10 1.07579e-08 3 1.549888962259445e+00 1.549888963062675e+00 8.03230e-10 1.14094e-08 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -4.972387995967705e-01 -4.972388006951967e-01 1.09843e-09 1.56572e-07 * 2 1.124240783115106e+00 1.124240782952769e+00 1.62338e-10 1.72557e-09 3 -9.850328163143530e-01 -9.850328156962778e-01 6.18075e-10 1.72426e-09 ----------------------------------------------------------------------------------------------------- 12 Ta 1 1.343169482892058e+00 1.343169485355216e+00 2.46316e-09 3.97657e-09 2 -7.677747526844153e-01 -7.677747526432422e-01 4.11731e-11 1.05475e-08 3 -2.878405591588571e-01 -2.878405588382776e-01 3.20580e-10 3.40730e-08 ----------------------------------------------------------------------------------------------------- 13 Ta 1 5.714558674231928e-01 5.714558830044780e-01 1.55813e-08 1.28541e-07 * 2 5.867006636903929e-01 5.867006553949712e-01 8.29542e-09 6.19007e-08 3 3.171260924058324e-01 3.171260930025419e-01 5.96709e-10 1.08322e-09 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -2.184948490344480e+00 -2.184948489874119e+00 4.70361e-10 1.98370e-07 * 2 -1.847911621432149e+00 -1.847911628007415e+00 6.57527e-09 4.09189e-08 3 2.026493719777678e+00 2.026493719858165e+00 8.04867e-11 4.01588e-09 ----------------------------------------------------------------------------------------------------- 15 Ta 1 -2.200490608059365e-01 -2.200490606530154e-01 1.52921e-10 3.39691e-09 2 1.755964068005516e+00 1.755964063627305e+00 4.37821e-09 3.68999e-09 3 -9.026358113252265e-01 -9.026358095262532e-01 1.79897e-09 2.40827e-08 ----------------------------------------------------------------------------------------------------- 16 Ta 1 -2.545293753600553e-02 -2.545293729546719e-02 2.40538e-10 1.45469e-09 2 -1.352404130474936e+00 -1.352404131241710e+00 7.66775e-10 1.08666e-08 3 -3.891866719017125e-01 -3.891866731599581e-01 1.25825e-09 1.17450e-08 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.536109577713586e+00 1.536109577927578e+00 2.13991e-10 4.02471e-10 2 9.985264929613118e-01 9.985264927202175e-01 2.41094e-10 2.56999e-09 3 1.123006653409281e+00 1.123006653296506e+00 1.12776e-10 7.31070e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 -3.431273515337856e+00 -3.431273524247855e+00 8.91000e-09 2.48347e-08 2 -1.800945845158936e+00 -1.800945841833789e+00 3.32515e-09 1.90634e-08 3 -2.738653049532056e+00 -2.738653047411811e+00 2.12025e-09 3.83600e-08 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -2.544774191177445e+00 -2.544774191417106e+00 2.39661e-10 1.72569e-09 2 -1.814229349850200e+00 -1.814229350168336e+00 3.18136e-10 4.60188e-10 3 -3.614356319379810e-01 -3.614356317814704e-01 1.56511e-10 2.11458e-09 ----------------------------------------------------------------------------------------------------- 20 Ta 1 1.888010348239256e+00 1.888010349117025e+00 8.77769e-10 2.08741e-09 2 1.885989046365603e-01 1.885989049492939e-01 3.12734e-10 1.75029e-09 3 -2.007829462379313e+00 -2.007829461444854e+00 9.34459e-10 3.76967e-09 ----------------------------------------------------------------------------------------------------- 21 Ta 1 1.985339703931673e-02 1.985340674345530e-02 9.70414e-09 5.89436e-09 2 1.145393627702790e+00 1.145393647341306e+00 1.96385e-08 6.62398e-07 * 3 -5.259009294331650e-01 -5.259009389406972e-01 9.50753e-09 2.22651e-08 ----------------------------------------------------------------------------------------------------- 22 Ta 1 -8.001173062434447e-01 -8.001173058470856e-01 3.96359e-10 7.59472e-10 2 -1.910226320461937e+00 -1.910226320383594e+00 7.83433e-11 6.31179e-10 3 -5.351315640664761e-01 -5.351315637256354e-01 3.40841e-10 4.98575e-08 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.157895302420561e+00 -1.157895302643529e+00 2.22967e-10 4.08162e-08 2 1.683187730187968e+00 1.683187742423468e+00 1.22355e-08 2.16258e-08 3 -1.686604376189903e+00 -1.686604375212382e+00 9.77521e-10 4.65819e-08 ----------------------------------------------------------------------------------------------------- 24 Ta 1 4.487992248714380e+00 4.487992248873454e+00 1.59074e-10 1.00487e-09 2 1.749106507353487e+00 1.749106507352268e+00 1.21880e-12 3.47881e-08 3 2.016685868537638e+00 2.016685868471997e+00 6.56413e-11 1.73809e-09 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -5.958263703182720e-03 -5.958266624110208e-03 2.92093e-09 8.20397e-08 2 3.025685893703843e-01 3.025685893906637e-01 2.02793e-11 4.63826e-09 3 4.209055370435269e-01 4.209055366699029e-01 3.73624e-10 8.39007e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -1.142202997034820e-01 -1.142203005052629e-01 8.01781e-10 2.43711e-08 2 -1.360985708574923e+00 -1.360985709485253e+00 9.10330e-10 4.16500e-09 3 3.340002796962335e-01 3.340002656878259e-01 1.40084e-08 4.02164e-08 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -9.236960970178858e-01 -9.236960971455461e-01 1.27660e-10 6.62487e-08 2 -6.806550157702311e-01 -6.806550159671974e-01 1.96966e-10 1.25566e-08 3 4.572046750710871e-01 4.572046757173839e-01 6.46297e-10 7.22272e-10 ----------------------------------------------------------------------------------------------------- 28 Ta 1 2.102608195216836e+00 2.102608166875222e+00 2.83416e-08 2.02755e-07 * 2 -9.767629482111605e-01 -9.767629489404172e-01 7.29257e-10 8.51338e-09 3 -1.529419319129074e+00 -1.529419331272728e+00 1.21437e-08 4.27494e-08 ----------------------------------------------------------------------------------------------------- 29 Ta 1 1.874428311343262e+00 1.874428310237420e+00 1.10584e-09 2.53843e-08 2 2.463271052520446e+00 2.463271004301456e+00 4.82190e-08 7.85994e-07 * 3 -4.837370133929548e-01 -4.837370183946979e-01 5.00174e-09 1.22125e-07 * ----------------------------------------------------------------------------------------------------- 30 Ta 1 -2.037868024470301e+00 -2.037868025773853e+00 1.30355e-09 2.63574e-09 2 -2.440292842775496e+00 -2.440292843000750e+00 2.25254e-10 3.31643e-09 3 4.139655414159019e-01 4.139655418940481e-01 4.78146e-10 4.57670e-09 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -1.328933577811453e+00 -1.328933589158038e+00 1.13466e-08 1.33513e-08 2 6.806777673218243e-01 6.806777646131930e-01 2.70863e-09 4.26411e-08 3 -6.430183583859882e-01 -6.430183573070830e-01 1.07891e-09 8.24685e-09 ----------------------------------------------------------------------------------------------------- 32 Ta 1 -1.625433602535948e-01 -1.625433595452509e-01 7.08344e-10 6.90071e-09 2 -7.598897609047537e-01 -7.598897612119229e-01 3.07169e-10 9.26007e-10 3 -1.871236538477301e+00 -1.871236538662103e+00 1.84802e-10 3.37554e-09 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = ----------------------- = 4.90231e-07 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 Ta | a0 = 3.853198482461358 | (Configuration in file "config-CuTa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 -2.952615885034324e+00 -2.952615884443640e+00 5.90684e-10 2.29391e-09 2 -1.243833273142723e+00 -1.243833272600360e+00 5.42363e-10 2.36499e-09 3 -4.055007825344456e+00 -4.055007825226983e+00 1.17473e-10 2.12001e-09 ----------------------------------------------------------------------------------------------------- 2 Ta 1 5.279049632616024e+00 5.279049632670248e+00 5.42242e-11 8.38731e-10 2 -7.071038753101741e+00 -7.071038753024780e+00 7.69607e-11 1.33768e-09 3 -5.682952867485137e+00 -5.682952867728983e+00 2.43846e-10 3.57689e-08 ----------------------------------------------------------------------------------------------------- 3 Ta 1 3.537600133150018e+00 3.537600134433842e+00 1.28382e-09 8.07914e-09 2 -2.064908769733067e+00 -2.064908769693553e+00 3.95142e-11 8.83709e-09 3 4.808382254719594e+00 4.808382253988356e+00 7.31238e-10 4.05980e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.401320102547664e+00 -1.401320101668423e+00 8.79241e-10 2.84187e-09 2 2.032686472085565e+00 2.032686471541135e+00 5.44430e-10 2.44195e-09 3 1.474893961541207e+00 1.474893961401162e+00 1.40045e-10 1.10696e-09 ----------------------------------------------------------------------------------------------------- 5 Ta 1 1.175014101616852e+00 1.175014101334777e+00 2.82075e-10 1.70609e-08 2 1.869085946192329e+00 1.869085945835608e+00 3.56721e-10 9.51848e-10 3 3.320158604520860e-02 3.320158603854576e-02 6.66284e-12 6.21703e-07 * ----------------------------------------------------------------------------------------------------- 6 Ta 1 -2.284712756838466e+00 -2.284712756773420e+00 6.50462e-11 1.45218e-09 2 4.366371277956465e-01 4.366371278457541e-01 5.01077e-11 1.21190e-10 3 1.809413751156609e+00 1.809413751528796e+00 3.72187e-10 7.98321e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.138033721789413e+00 -1.138033721579383e+00 2.10030e-10 3.04705e-10 2 8.628824032047607e-01 8.628824032360529e-01 3.12922e-11 2.37820e-10 3 1.415382043517841e-01 1.415382043112510e-01 4.05330e-11 3.19415e-08 ----------------------------------------------------------------------------------------------------- 8 Cu 1 3.189940074799058e+00 3.189940079668967e+00 4.86991e-09 3.56811e-08 2 -1.498144998117412e+00 -1.498144952648561e+00 4.54689e-08 2.72009e-07 * 3 2.038495483540633e+00 2.038495484368307e+00 8.27674e-10 6.22916e-08 * ----------------------------------------------------------------------------------------------------- 9 Cu 1 -6.879758610032340e+00 -6.879758610577468e+00 5.45128e-10 1.90405e-09 2 5.051030323846326e+00 5.051030323536544e+00 3.09782e-10 1.47090e-09 3 -1.258109321497323e+00 -1.258109321616496e+00 1.19173e-10 1.44504e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 4.307894369273003e-01 4.307894363551534e-01 5.72147e-10 9.92400e-09 2 -6.806254929913724e-01 -6.806254935648273e-01 5.73455e-10 8.58889e-09 3 3.293500614948939e-01 3.293500595015819e-01 1.99331e-09 5.28427e-09 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -1.482506912591200e+00 -1.482506913071159e+00 4.79959e-10 1.10502e-08 2 3.253843990712750e+00 3.253843990933618e+00 2.20868e-10 4.22330e-07 * 3 6.350425399386809e+00 6.350425401315825e+00 1.92902e-09 5.41705e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 4.851884645626282e-01 4.851884653366358e-01 7.74008e-10 1.67140e-09 2 1.085412446738583e-01 1.085412444281420e-01 2.45716e-10 1.95683e-09 3 -3.211536057323617e-01 -3.211536053024718e-01 4.29890e-10 7.27510e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 2.902052848944837e+00 2.902052850916937e+00 1.97210e-09 5.34438e-09 2 9.552407566134639e-01 9.552407559837449e-01 6.29719e-10 4.50680e-09 3 -1.564117348313507e+00 -1.564117348956932e+00 6.43424e-10 8.70468e-11 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.052605944165516e+00 -1.052605944240764e+00 7.52476e-11 2.31817e-08 2 -2.261653823740849e+00 -2.261653823704988e+00 3.58606e-11 1.35603e-08 3 2.600185142502911e+00 2.600185142986943e+00 4.84032e-10 2.76492e-09 ----------------------------------------------------------------------------------------------------- 15 Ta 1 -1.926427466608042e+00 -1.926427466657458e+00 4.94165e-11 1.99745e-09 2 1.765166756636097e+00 1.765166755956899e+00 6.79198e-10 4.57793e-09 3 -2.692986810708078e+00 -2.692986813740326e+00 3.03225e-09 8.06383e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 3.278747233584343e+00 3.278747233144584e+00 4.39759e-10 2.23368e-09 2 1.223148392956733e+00 1.223148393216699e+00 2.59966e-10 8.09101e-09 3 -1.583451378257419e+00 -1.583451378488320e+00 2.30901e-10 4.38955e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.259429874738336e+00 -1.259429874679676e+00 5.86600e-11 2.73504e-08 2 -1.982641759803679e+00 -1.982641758895552e+00 9.08127e-10 1.06065e-08 3 5.754465835362108e-01 5.754465849767487e-01 1.44054e-09 1.23060e-08 ----------------------------------------------------------------------------------------------------- 18 Ta 1 1.125367195877058e+00 1.125367195776427e+00 1.00632e-10 1.20999e-09 2 3.823260129739409e+00 3.823260129150583e+00 5.88826e-10 1.84606e-09 3 -2.651758979097556e+00 -2.651758991283872e+00 1.21863e-08 7.03329e-08 * ----------------------------------------------------------------------------------------------------- 19 Ta 1 -1.916210313473443e+00 -1.916210313511175e+00 3.77318e-11 1.00077e-09 2 -2.969630515714857e+00 -2.969630515709386e+00 5.47118e-12 2.34061e-09 3 1.695303698923918e+00 1.695303698903996e+00 1.99221e-11 2.17604e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -8.581183743347995e-02 -8.581183760356451e-02 1.70085e-10 1.78173e-09 2 8.655220795370727e-01 8.655220796710209e-01 1.33948e-10 4.91328e-10 3 5.439847928029982e-01 5.439847928231013e-01 2.01031e-11 1.46976e-08 ----------------------------------------------------------------------------------------------------- 21 Ta 1 2.369500160515285e+00 2.369500160705615e+00 1.90329e-10 5.96225e-09 2 -3.144132997085954e+00 -3.144132995957780e+00 1.12817e-09 3.23606e-09 3 -2.930356834811874e+00 -2.930356835008936e+00 1.97062e-10 7.85508e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -2.934158475093656e-01 -2.934158480833232e-01 5.73958e-10 3.79036e-09 2 -9.451250011925524e-01 -9.451250000668837e-01 1.12567e-09 9.94555e-09 3 9.961738338987826e-01 9.961738335058344e-01 3.92948e-10 1.02957e-08 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -3.097606644451259e+00 -3.097606643961166e+00 4.90093e-10 1.45577e-09 2 1.545047494983045e+00 1.545047495245120e+00 2.62075e-10 3.31911e-10 3 -1.845418553956059e+00 -1.845418553805739e+00 1.50320e-10 1.15860e-09 ----------------------------------------------------------------------------------------------------- 24 Cu 1 3.368928925193678e+00 3.368928926000249e+00 8.06570e-10 1.43404e-08 2 5.518067322578818e+00 5.518067322467675e+00 1.11143e-10 4.55507e-09 3 2.805138710182418e+00 2.805138710009572e+00 1.72846e-10 4.16878e-08 * ----------------------------------------------------------------------------------------------------- 25 Ta 1 -7.647647593868669e-02 -7.647647597239525e-02 3.37086e-11 3.38395e-09 2 -1.268001151539516e+00 -1.268001151507112e+00 3.24036e-11 1.84357e-08 3 4.497021899359645e-01 4.497021901998148e-01 2.63850e-10 3.57373e-09 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -1.744623414250867e+00 -1.744623414569165e+00 3.18297e-10 2.29635e-09 2 1.655801982288383e+00 1.655801982190517e+00 9.78662e-11 3.11493e-09 3 1.342014580879478e+00 1.342014580918934e+00 3.94560e-11 3.91017e-09 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -1.328736434530787e+00 -1.328736433003206e+00 1.52758e-09 1.21651e-08 2 -2.271828186381659e+00 -2.271828185496146e+00 8.85513e-10 1.48780e-09 3 9.915053439928305e-01 9.915053469268537e-01 2.93402e-09 1.30789e-08 ----------------------------------------------------------------------------------------------------- 28 Ta 1 1.649756368272456e+00 1.649756391870169e+00 2.35977e-08 3.26496e-08 2 -1.180165872758701e+00 -1.180165867990268e+00 4.76843e-09 1.86052e-08 3 -1.705651421241949e+00 -1.705651422171338e+00 9.29389e-10 9.04974e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 1.755508467136896e+00 1.755508493522132e+00 2.63852e-08 4.39931e-08 * 2 -1.370730771668370e+00 -1.370730766823162e+00 4.84521e-09 4.16732e-08 * 3 1.632223309821446e-01 1.632223367772132e-01 5.79507e-09 1.18887e-07 * ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.214029936446688e+00 -1.214029936868140e+00 4.21452e-10 4.96058e-09 2 -1.209696305890289e+00 -1.209696305902973e+00 1.26841e-11 1.03205e-09 3 -8.431928296919018e-01 -8.431928293124974e-01 3.79404e-10 2.63196e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -1.110425134907342e+00 -1.110425134698441e+00 2.08901e-10 1.29489e-09 2 -3.937270417016690e-01 -3.937270418540517e-01 1.52383e-10 3.22112e-09 3 -1.497483633812684e+00 -1.497483632937395e+00 8.75289e-10 3.86489e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 6.973042700907830e-01 6.973042701077076e-01 1.69246e-11 1.65831e-09 2 5.899222907201540e-01 5.899222905625120e-01 1.57642e-10 1.38568e-09 3 -5.167364999240893e-01 -5.167364990683561e-01 8.55733e-10 1.06721e-09 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = ----------------------- = 1.43038e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.90231e-07 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 4.90231e-07 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.