!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimJungLee_2012_LiMg__MO_427397414195_000 Supported species : Li Mg 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 = Li | a0 = 4.397126197814941 | (Configuration in file "config-Li.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Li 1 3.282402514888580e-02 3.282402514513973e-02 3.74607e-12 3.53616e-11 2 -5.708158216117295e-03 -5.708158212414213e-03 3.70308e-12 1.09657e-11 3 -4.754548225787151e-02 -4.754548225704062e-02 8.30891e-13 5.28945e-11 ----------------------------------------------------------------------------------------------------- 2 Li 1 -6.536757508695830e-02 -6.536757508644542e-02 5.12881e-13 2.22921e-11 2 1.145001146738868e-01 1.145001146781994e-01 4.31265e-12 1.99385e-11 3 1.542602445603602e-01 1.542602445622570e-01 1.89682e-12 8.16813e-11 ----------------------------------------------------------------------------------------------------- 3 Li 1 8.500303367664674e-02 8.500303367633734e-02 3.09405e-13 5.84372e-11 2 1.566770567957913e-01 1.566770567977410e-01 1.94966e-12 3.21718e-11 3 1.814774751999836e-01 1.814774751992536e-01 7.30027e-13 8.78056e-12 ----------------------------------------------------------------------------------------------------- 4 Li 1 1.635199442461920e-01 1.635199442476391e-01 1.44712e-12 1.12132e-10 2 3.518968639089406e-02 3.518968638485141e-02 6.04265e-12 4.04358e-12 3 1.088663576921591e-01 1.088663576950919e-01 2.93277e-12 4.31893e-11 ----------------------------------------------------------------------------------------------------- 5 Li 1 7.022058672692803e-02 7.022058672951342e-02 2.58539e-12 3.45397e-12 2 3.827038381678741e-02 3.827038381417130e-02 2.61611e-12 2.54039e-10 3 4.492607577277816e-02 4.492607576562291e-02 7.15526e-12 3.44319e-11 ----------------------------------------------------------------------------------------------------- 6 Li 1 -1.475781331594134e-01 -1.475781331569683e-01 2.44504e-12 7.75447e-11 2 1.024293468539975e-01 1.024293468360233e-01 1.79742e-11 8.09191e-11 3 1.305261979185851e-01 1.305261979056225e-01 1.29626e-11 5.05078e-10 * ----------------------------------------------------------------------------------------------------- 7 Li 1 9.462534446217806e-02 9.462534446228940e-02 1.11341e-13 9.12121e-11 2 -2.361701333006284e-01 -2.361701333037874e-01 3.15900e-12 5.09385e-11 3 -3.084198742901915e-01 -3.084198742872486e-01 2.94292e-12 3.55175e-11 ----------------------------------------------------------------------------------------------------- 8 Li 1 -2.295562356913292e-01 -2.295562356811449e-01 1.01843e-11 3.90524e-10 2 -2.218725147227169e-01 -2.218725147083299e-01 1.43870e-11 2.60680e-10 3 -1.172772447120923e-01 -1.172772446951105e-01 1.69818e-11 2.46489e-10 ----------------------------------------------------------------------------------------------------- 9 Li 1 2.623551788120454e-02 2.623551788520079e-02 3.99625e-12 6.04296e-11 2 -2.206918272403534e-01 -2.206918272418723e-01 1.51887e-12 2.78288e-10 3 -1.828319828852977e-01 -1.828319828823619e-01 2.93585e-12 1.30956e-11 ----------------------------------------------------------------------------------------------------- 10 Li 1 -1.058878658692313e-01 -1.058878658502106e-01 1.90206e-11 2.77653e-11 2 5.037740900229959e-02 5.037740899104514e-02 1.12544e-11 2.90083e-11 3 -1.052041456103452e-01 -1.052041456057617e-01 4.58353e-12 1.18075e-10 ----------------------------------------------------------------------------------------------------- 11 Li 1 4.264581946905396e-03 4.264581927404391e-03 1.95010e-11 4.63307e-10 * 2 -1.231727293549942e-01 -1.231727293548762e-01 1.17989e-13 2.89134e-10 3 2.024846453246082e-01 2.024846453275504e-01 2.94223e-12 7.80936e-11 ----------------------------------------------------------------------------------------------------- 12 Li 1 8.196399448839518e-02 8.196399448937640e-02 9.81215e-13 5.49196e-11 2 1.783279352332931e-01 1.783279352378461e-01 4.55302e-12 2.89711e-10 3 1.802408432132473e-01 1.802408432118759e-01 1.37143e-12 3.29226e-10 ----------------------------------------------------------------------------------------------------- 13 Li 1 -4.931977233460969e-02 -4.931977232234920e-02 1.22605e-11 5.39359e-11 2 -2.248505462711024e-01 -2.248505462546871e-01 1.64153e-11 1.76238e-11 3 -2.565685952801093e-01 -2.565685952845665e-01 4.45721e-12 1.90733e-11 ----------------------------------------------------------------------------------------------------- 14 Li 1 -6.532090518201821e-03 -6.532090509514108e-03 8.68771e-12 1.86016e-10 2 9.660476671615811e-02 9.660476672024218e-02 4.08407e-12 1.27149e-11 3 3.102758903286097e-02 3.102758903580621e-02 2.94524e-12 3.26749e-11 ----------------------------------------------------------------------------------------------------- 15 Li 1 2.085937664518811e-01 2.085937664539668e-01 2.08569e-12 3.31275e-11 2 -1.542600713955981e-01 -1.542600713911563e-01 4.44186e-12 4.68512e-10 * 3 1.273311523661148e-01 1.273311523843549e-01 1.82401e-11 4.54892e-10 * ----------------------------------------------------------------------------------------------------- 16 Li 1 1.497528418599492e-01 1.497528418647344e-01 4.78520e-12 5.32449e-11 2 1.488513300036105e-01 1.488513300181929e-01 1.45824e-11 9.11560e-12 3 1.255231509218145e-01 1.255231509211650e-01 6.49564e-13 1.53385e-11 ----------------------------------------------------------------------------------------------------- 17 Li 1 -7.935248892475358e-02 -7.935248893073932e-02 5.98574e-12 1.88156e-10 2 2.828519561131718e-02 2.828519560746411e-02 3.85307e-12 8.65194e-11 3 -1.881726093026683e-01 -1.881726092994507e-01 3.21762e-12 3.35054e-10 ----------------------------------------------------------------------------------------------------- 18 Li 1 8.230889106857300e-02 8.230889108518631e-02 1.66133e-11 6.85186e-11 2 2.771465530517719e-01 2.771465530691817e-01 1.74098e-11 6.99573e-10 * 3 -2.470221596323558e-01 -2.470221596198118e-01 1.25439e-11 1.58559e-10 ----------------------------------------------------------------------------------------------------- 19 Li 1 7.330327251885575e-02 7.330327252821854e-02 9.36279e-12 3.91194e-11 2 -2.106519336178716e-01 -2.106519336193832e-01 1.51160e-12 2.24007e-11 3 2.128629123534843e-01 2.128629123650223e-01 1.15380e-11 4.24281e-11 ----------------------------------------------------------------------------------------------------- 20 Li 1 7.314171264745831e-02 7.314171263949507e-02 7.96324e-12 6.22141e-11 2 1.835357860377566e-01 1.835357860445963e-01 6.83975e-12 5.59053e-12 3 -6.126335539252219e-02 -6.126335538649537e-02 6.02682e-12 9.09331e-11 ----------------------------------------------------------------------------------------------------- 21 Li 1 -1.506051036693858e-01 -1.506051036761039e-01 6.71813e-12 2.24631e-11 2 6.506874761560025e-02 6.506874761700789e-02 1.40764e-12 7.23322e-11 3 4.264928645323934e-02 4.264928644380138e-02 9.43796e-12 9.28154e-11 ----------------------------------------------------------------------------------------------------- 22 Li 1 -4.047154873880113e-02 -4.047154872865759e-02 1.01435e-11 4.13333e-11 2 3.095125116981015e-01 3.095125117008072e-01 2.70578e-12 5.63277e-12 3 2.610746599993748e-01 2.610746599891038e-01 1.02711e-11 3.55647e-11 ----------------------------------------------------------------------------------------------------- 23 Li 1 -9.429688621225278e-02 -9.429688621013316e-02 2.11962e-12 3.76483e-10 2 1.016002407866788e-01 1.016002407820031e-01 4.67573e-12 4.47575e-11 3 -5.975609161488617e-02 -5.975609161758749e-02 2.70131e-12 1.93294e-11 ----------------------------------------------------------------------------------------------------- 24 Li 1 1.058162043518646e-01 1.058162043404553e-01 1.14093e-11 2.02708e-10 2 7.303884313449081e-02 7.303884313726931e-02 2.77850e-12 2.42568e-10 3 -1.938788402559302e-01 -1.938788402550573e-01 8.72941e-13 2.06000e-11 ----------------------------------------------------------------------------------------------------- 25 Li 1 -1.009671595725283e-01 -1.009671595697984e-01 2.72990e-12 2.67691e-11 2 -1.857804018179108e-01 -1.857804018302807e-01 1.23699e-11 6.73505e-11 3 5.052198653032931e-02 5.052198653634769e-02 6.01838e-12 3.27987e-11 ----------------------------------------------------------------------------------------------------- 26 Li 1 -6.546056295777451e-02 -6.546056295439127e-02 3.38324e-12 1.26145e-10 2 5.201308570151718e-02 5.201308569759137e-02 3.92581e-12 8.98488e-11 3 -1.846759829284011e-01 -1.846759829272218e-01 1.17931e-12 9.66205e-11 ----------------------------------------------------------------------------------------------------- 27 Li 1 1.811282101242193e-01 1.811282101230538e-01 1.16551e-12 7.70468e-11 2 -3.812120922218963e-01 -3.812120921961982e-01 2.56982e-11 7.21300e-11 3 5.115473686364089e-03 5.115473690524975e-03 4.16089e-12 6.30194e-11 ----------------------------------------------------------------------------------------------------- 28 Li 1 -1.407357628237059e-01 -1.407357628197035e-01 4.00238e-12 7.17148e-11 2 1.448789189289438e-01 1.448789189318442e-01 2.90037e-12 2.87827e-11 3 8.343195462583809e-03 8.343195458958301e-03 3.62551e-12 6.11218e-11 ----------------------------------------------------------------------------------------------------- 29 Li 1 -2.168783807938628e-01 -2.168783807822601e-01 1.16027e-11 1.34477e-10 2 -1.156553205411187e-01 -1.156553205316806e-01 9.43816e-12 3.16677e-10 3 3.658851160742883e-02 3.658851160634223e-02 1.08660e-12 1.36321e-10 ----------------------------------------------------------------------------------------------------- 30 Li 1 -1.184121885714315e-01 -1.184121885684280e-01 3.00354e-12 3.56535e-11 2 3.074324147097496e-02 3.074324145732372e-02 1.36512e-11 1.57843e-11 3 -1.929252170203225e-02 -1.929252170745974e-02 5.42749e-12 2.99300e-11 ----------------------------------------------------------------------------------------------------- 31 Li 1 9.233740416219714e-02 9.233740413090225e-02 3.12949e-11 8.43512e-11 2 -1.639702001553632e-01 -1.639702001372184e-01 1.81447e-11 9.83832e-11 3 7.386317219122179e-02 7.386317217784402e-02 1.33778e-11 1.22112e-10 ----------------------------------------------------------------------------------------------------- 32 Li 1 8.638242316190575e-02 8.638242316952836e-02 7.62261e-12 5.86036e-11 2 5.694477533180015e-02 5.694477532719671e-02 4.60344e-12 7.53505e-11 3 -5.774044421834757e-03 -5.774044421201790e-03 6.32967e-13 1.51854e-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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 1.33000e-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 = Mg | a0 = 4.527170181274414 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 9.480078960975644e-02 9.480078961168308e-02 1.92664e-12 2.75769e-11 2 -3.967737648270047e-02 -3.967737648320242e-02 5.01953e-13 2.10418e-11 3 -3.357849509677574e-02 -3.357849509401876e-02 2.75698e-12 1.54942e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.547639050819275e-01 1.547639050821070e-01 1.79495e-13 3.23609e-11 2 -2.708834421680257e-01 -2.708834421665667e-01 1.45894e-12 3.49382e-12 3 1.045574632175111e-01 1.045574632200187e-01 2.50762e-12 1.62257e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -5.692988283770064e-01 -5.692988283610726e-01 1.59338e-11 1.65921e-10 2 1.907263105329393e-01 1.907263105303479e-01 2.59132e-12 5.62051e-11 3 3.724125230167996e-01 3.724125230209288e-01 4.12920e-12 7.77706e-12 ----------------------------------------------------------------------------------------------------- 4 Mg 1 2.877281678033665e-01 2.877281678079900e-01 4.62352e-12 1.12624e-10 2 -1.067458134271625e-01 -1.067458134276816e-01 5.19182e-13 5.72446e-11 3 3.159620548284780e-02 3.159620547894299e-02 3.90481e-12 1.07980e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 5.021466687038715e-01 5.021466687076550e-01 3.78353e-12 2.75587e-10 2 -4.426116673461671e-02 -4.426116673471518e-02 9.84768e-14 2.83804e-12 3 -4.015290062664291e-01 -4.015290062665410e-01 1.11966e-13 2.27169e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -1.483766526367534e-01 -1.483766526474685e-01 1.07150e-11 5.92809e-12 2 1.429949733362088e-02 1.429949733434590e-02 7.25026e-13 4.55468e-11 3 2.101306971544805e-01 2.101306971541626e-01 3.17885e-13 7.58998e-12 ----------------------------------------------------------------------------------------------------- 7 Mg 1 -1.596935978032943e-01 -1.596935977998539e-01 3.44041e-12 1.91970e-11 2 1.346709082494449e-01 1.346709082361873e-01 1.32577e-11 5.43220e-11 3 -1.492065704950501e-01 -1.492065704974658e-01 2.41571e-12 4.04445e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 2.197215171341197e-01 2.197215171292108e-01 4.90888e-12 9.84255e-11 2 -4.185704990726579e-02 -4.185704990570294e-02 1.56285e-12 8.70001e-11 3 -8.392460157606810e-04 -8.392460152459650e-04 5.14716e-13 2.22040e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -4.524320663518684e-01 -4.524320663542064e-01 2.33791e-12 2.34473e-10 2 2.008617582652562e-01 2.008617582653563e-01 1.00114e-13 3.08083e-10 3 -4.052708118777387e-01 -4.052708118809191e-01 3.18046e-12 4.54642e-10 * ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.523170570844528e-01 1.523170570857476e-01 1.29483e-12 1.55281e-11 2 -9.960588192982937e-02 -9.960588193042991e-02 6.00534e-13 8.89072e-12 3 -7.392538782676950e-02 -7.392538782765559e-02 8.86097e-13 1.53921e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 1.189845478071977e-01 1.189845478074716e-01 2.73975e-13 2.43665e-11 2 -2.606878579885299e-02 -2.606878578498562e-02 1.38674e-11 1.02854e-10 3 4.232460130933165e-01 4.232460130912594e-01 2.05708e-12 1.25644e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -3.353894642126314e-01 -3.353894642091704e-01 3.46106e-12 3.40552e-11 2 9.249690622077440e-02 9.249690622472057e-02 3.94616e-12 1.80181e-10 3 -1.159682570924838e-01 -1.159682570942315e-01 1.74767e-12 4.78780e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -5.599636999304205e-01 -5.599636999220003e-01 8.42015e-12 3.09179e-11 2 -5.600116458523243e-01 -5.600116458352536e-01 1.70707e-11 3.21481e-10 3 3.882188717764791e-02 3.882188718743756e-02 9.78965e-12 1.74888e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 3.855900345171150e-01 3.855900345076865e-01 9.42857e-12 2.71196e-11 2 6.471467557917178e-01 6.471467557870967e-01 4.62108e-12 1.97612e-09 * 3 -2.261020659337526e-01 -2.261020659325937e-01 1.15896e-12 1.05197e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 9.125114912953168e-02 9.125114912213567e-02 7.39601e-12 1.06303e-10 2 -6.266687359491582e-01 -6.266687359345636e-01 1.45945e-11 1.16164e-10 3 -4.014032226662048e-01 -4.014032226615576e-01 4.64723e-12 7.13016e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 3.533219803943579e-01 3.533219804212119e-01 2.68541e-11 1.64448e-10 2 5.073705723017247e-01 5.073705723015450e-01 1.79634e-13 3.78885e-11 3 -1.147445225923458e-01 -1.147445226022295e-01 9.88373e-12 3.48364e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -1.576600951924341e-01 -1.576600952209113e-01 2.84773e-11 1.05299e-09 * 2 -2.167631977339286e-01 -2.167631977563693e-01 2.24407e-11 5.80012e-11 3 7.331792368776475e-02 7.331792370609629e-02 1.83315e-11 9.45537e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 4.510060437285388e-01 4.510060437497011e-01 2.11623e-11 4.74705e-11 2 2.930066170111336e-01 2.930066170044889e-01 6.64474e-12 9.75848e-11 3 -4.413994671381580e-01 -4.413994671510939e-01 1.29359e-11 1.15030e-09 * ----------------------------------------------------------------------------------------------------- 19 Mg 1 3.693593257450062e-01 3.693593257425333e-01 2.47286e-12 4.32197e-11 2 -3.954034526495707e-01 -3.954034526566108e-01 7.04015e-12 3.03362e-11 3 1.590987242699551e-01 1.590987242558675e-01 1.40875e-11 7.83818e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -4.932539531032616e-01 -4.932539531052518e-01 1.99019e-12 8.80143e-11 2 3.447986410231950e-01 3.447986410249443e-01 1.74932e-12 2.87106e-11 3 1.898112953963594e-01 1.898112954217476e-01 2.53882e-11 5.22965e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 1.065263206778120e-01 1.065263206790998e-01 1.28776e-12 1.26887e-09 * 2 1.983151029712747e-01 1.983151029665221e-01 4.75261e-12 9.24200e-12 3 -6.300188639117052e-02 -6.300188639937208e-02 8.20156e-12 2.03987e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 -2.531017135599168e-01 -2.531017135520864e-01 7.83035e-12 3.26514e-11 2 -3.582004537970310e-01 -3.582004538014903e-01 4.45932e-12 8.22716e-11 3 1.945962051970557e-01 1.945962052055127e-01 8.45699e-12 4.07890e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.177547256851360e-01 2.177547256817430e-01 3.39306e-12 4.24573e-11 2 -1.432487451657412e-01 -1.432487451673696e-01 1.62836e-12 6.50965e-12 3 -8.078845584587117e-02 -8.078845584830614e-02 2.43497e-12 3.39032e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -2.932593455886798e-01 -2.932593455886524e-01 2.74780e-14 3.92907e-11 2 3.224333983179901e-01 3.224333983176784e-01 3.11695e-13 3.32507e-11 3 -3.399989427713289e-01 -3.399989427609164e-01 1.04125e-11 2.90306e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 2.029481532046425e-01 2.029481532036127e-01 1.02984e-12 2.71786e-10 2 2.566380862015706e-01 2.566380861977511e-01 3.81950e-12 3.73488e-11 3 3.064595365653799e-01 3.064595365712461e-01 5.86620e-12 4.72450e-12 ----------------------------------------------------------------------------------------------------- 26 Mg 1 2.263524566335001e-01 2.263524566315177e-01 1.98244e-12 1.33679e-09 * 2 -3.158864995103757e-01 -3.158864995106396e-01 2.63956e-13 7.92941e-11 3 4.942329119560173e-01 4.942329119462485e-01 9.76874e-12 3.79958e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 5.176144459772986e-02 5.176144459837261e-02 6.42750e-13 4.62560e-11 2 -2.371536785809299e-01 -2.371536785767687e-01 4.16120e-12 2.56385e-11 3 -4.163918086292845e-01 -4.163918086490535e-01 1.97689e-11 2.86977e-10 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -6.587369345265895e-02 -6.587369345377556e-02 1.11661e-12 2.52080e-11 2 -5.700232649464858e-03 -5.700232649137843e-03 3.27015e-13 4.57280e-11 3 -1.421709999798349e-01 -1.421709999792283e-01 6.06598e-13 4.15585e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -6.612725473525987e-01 -6.612725473494568e-01 3.14182e-12 1.38297e-10 2 -4.152501624527589e-01 -4.152501624486559e-01 4.10300e-12 1.65197e-10 3 3.568889394225503e-01 3.568889394332069e-01 1.06566e-11 1.98314e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 2.475139297009100e-01 2.475139296917482e-01 9.16178e-12 2.60036e-11 2 5.620138385524936e-01 5.620138385562879e-01 3.79430e-12 5.81325e-11 3 6.712037971337552e-02 6.712037970114447e-02 1.22310e-11 1.13925e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 7.340181904832034e-02 7.340181905016713e-02 1.84679e-12 4.27432e-11 2 -7.532219897790172e-02 -7.532219897747507e-02 4.26659e-13 1.43946e-10 3 2.243636889520499e-01 2.243636889522070e-01 1.57041e-13 7.56592e-10 * ----------------------------------------------------------------------------------------------------- 32 Mg 1 -1.576743787257676e-01 -1.576743787274324e-01 1.66472e-12 9.50321e-11 2 2.139301269945022e-01 2.139301270115136e-01 1.70114e-11 7.91799e-11 3 1.596647523158476e-01 1.596647523155210e-01 3.26628e-13 1.01575e-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 = 8, direction = 3: |F_model - F_numer| error = ----------------------- = 6.13308e-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. MIXED STRUCTURE -- Species = Li Mg | a0 = 4.421816868132374 | (Configuration in file "config-LiMg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -3.293729139362722e-01 -3.293729139357729e-01 4.99212e-13 3.41821e-12 2 -5.764527347653888e-01 -5.764527347656442e-01 2.55351e-13 1.15661e-11 3 -4.026979980188757e-01 -4.026979980249585e-01 6.08275e-12 3.09877e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 6.845668021754212e-01 6.845668021754467e-01 2.55351e-14 1.27246e-09 * 2 3.829279248683820e-01 3.829279248654368e-01 2.94526e-12 8.95944e-11 3 -2.778097421955459e-01 -2.778097421966044e-01 1.05849e-12 1.51055e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 3.666834233871000e-01 3.666834233725059e-01 1.45941e-11 6.55622e-11 2 -1.710777651520660e-02 -1.710777650861443e-02 6.59216e-12 4.09952e-11 3 -5.036605569525310e-02 -5.036605571798750e-02 2.27344e-11 7.91815e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -2.236838285121628e-01 -2.236838285072559e-01 4.90688e-12 7.33449e-11 2 3.306146390299841e-01 3.306146390169191e-01 1.30649e-11 3.71195e-10 3 6.321193668049576e-01 6.321193668374824e-01 3.25248e-11 1.14959e-10 ----------------------------------------------------------------------------------------------------- 5 Li 1 -1.511400084038435e-01 -1.511400084071696e-01 3.32606e-12 3.64733e-11 2 1.713015067292480e-01 1.713015067251235e-01 4.12445e-12 3.51522e-11 3 1.679919474600945e-01 1.679919474634454e-01 3.35090e-12 4.16847e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 4.039736075156755e-01 4.039736075138641e-01 1.81138e-12 2.59604e-11 2 -5.171230069684631e-01 -5.171230069672571e-01 1.20604e-12 1.32909e-10 3 -3.851320467313453e-02 -3.851320467185794e-02 1.27659e-12 2.10448e-11 ----------------------------------------------------------------------------------------------------- 7 Li 1 -2.057653395319398e-01 -2.057653395329559e-01 1.01608e-12 3.53661e-11 2 1.929699237964548e-01 1.929699237979243e-01 1.46949e-12 1.48428e-10 3 7.696533923763339e-02 7.696533923834743e-02 7.14040e-13 1.11741e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 2.767984347890726e-01 2.767984347812187e-01 7.85383e-12 8.03453e-11 2 -3.559677151265558e-01 -3.559677151191574e-01 7.39847e-12 7.58128e-11 3 -2.612338755325617e-01 -2.612338755306798e-01 1.88188e-12 1.40943e-09 * ----------------------------------------------------------------------------------------------------- 9 Li 1 1.071633250200464e-01 1.071633250222027e-01 2.15622e-12 8.78604e-12 2 -2.098015979053356e-03 -2.098015982793098e-03 3.73974e-12 2.57363e-10 3 1.184563864831952e-01 1.184563864955411e-01 1.23459e-11 7.67922e-11 ----------------------------------------------------------------------------------------------------- 10 Li 1 5.156201574302081e-02 5.156201574752258e-02 4.50177e-12 1.78651e-11 2 -1.372965055652808e-01 -1.372965055671143e-01 1.83351e-12 1.10874e-11 3 5.590457640112039e-02 5.590457639845257e-02 2.66782e-12 2.80317e-11 ----------------------------------------------------------------------------------------------------- 11 Li 1 -7.886932080821166e-02 -7.886932080276605e-02 5.44560e-12 4.46905e-11 2 2.460024520361927e-01 2.460024520411515e-01 4.95876e-12 1.22786e-10 3 -8.338822755461719e-02 -8.338822755993860e-02 5.32141e-12 6.69257e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 6.533658207189036e-02 6.533658207922406e-02 7.33370e-12 6.07609e-11 2 1.805987916030317e-01 1.805987915876604e-01 1.53713e-11 1.58881e-10 3 -2.933878296840173e-01 -2.933878296826404e-01 1.37690e-12 2.08456e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -8.812019952946984e-01 -8.812019952986255e-01 3.92708e-12 2.07703e-10 2 3.180792515788650e-01 3.180792515927547e-01 1.38897e-11 1.60729e-10 3 -4.436873394571830e-02 -4.436873395276990e-02 7.05160e-12 7.47128e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 1.513950308663707e-01 1.513950308488146e-01 1.75562e-11 5.55736e-11 2 3.847339764804372e-01 3.847339764978782e-01 1.74410e-11 2.82842e-10 3 -9.826338653898360e-02 -9.826338654482497e-02 5.84137e-12 1.83876e-11 ----------------------------------------------------------------------------------------------------- 15 Li 1 2.637092183595558e-02 2.637092182858430e-02 7.37127e-12 3.35283e-11 2 -1.511560398342820e-01 -1.511560398129841e-01 2.12980e-11 1.76085e-10 3 1.507551421247473e-01 1.507551421221717e-01 2.57566e-12 5.28846e-11 ----------------------------------------------------------------------------------------------------- 16 Li 1 -6.722948744146692e-02 -6.722948743071132e-02 1.07556e-11 1.06797e-10 2 -7.066208057929378e-02 -7.066208058679004e-02 7.49625e-12 3.34761e-11 3 -6.596932272586667e-02 -6.596932272227066e-02 3.59601e-12 4.77304e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -4.457697154399346e-01 -4.457697154335983e-01 6.33632e-12 2.15150e-11 2 -2.839675736369925e-01 -2.839675736207590e-01 1.62335e-11 3.79715e-11 3 2.497610199954160e-01 2.497610199927831e-01 2.63295e-12 1.50624e-10 ----------------------------------------------------------------------------------------------------- 18 Mg 1 9.102242375218916e-02 9.102242373513454e-02 1.70546e-11 7.41568e-10 * 2 2.867986821659222e-01 2.867986821615098e-01 4.41236e-12 4.47657e-11 3 5.251302382359361e-01 5.251302382411350e-01 5.19895e-12 3.79972e-11 ----------------------------------------------------------------------------------------------------- 19 Li 1 4.531550093627956e-02 4.531550093254222e-02 3.73734e-12 1.95405e-10 2 9.152086649572778e-02 9.152086649533024e-02 3.97543e-13 2.13839e-10 3 -1.692436570861069e-01 -1.692436570813436e-01 4.76322e-12 6.28048e-11 ----------------------------------------------------------------------------------------------------- 20 Li 1 -5.252046193593146e-02 -5.252046193982867e-02 3.89721e-12 4.43794e-11 2 -4.541594245095078e-02 -4.541594244659700e-02 4.35378e-12 3.45394e-11 3 -1.366218521064619e-01 -1.366218521051269e-01 1.33496e-12 3.37144e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -7.422834524579396e-01 -7.422834524601599e-01 2.22034e-12 3.25678e-11 2 -1.647898330794279e-01 -1.647898330866016e-01 7.17368e-12 2.50607e-11 3 -6.159205087944837e-01 -6.159205087998126e-01 5.32896e-12 2.42422e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.859669179366538e-01 2.859669179455031e-01 8.84925e-12 4.43540e-10 * 2 5.890967946189596e-01 5.890967946191589e-01 1.99285e-13 7.92002e-11 3 -2.630269136637461e-01 -2.630269136622020e-01 1.54404e-12 2.08918e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 5.661485592333303e-01 5.661485592333040e-01 2.63123e-14 4.79118e-11 2 -2.906625148607579e-01 -2.906625148629303e-01 2.17243e-12 2.01616e-10 3 7.536386965700089e-01 7.536386965686775e-01 1.33138e-12 3.37334e-10 ----------------------------------------------------------------------------------------------------- 24 Li 1 -1.828185132128543e-01 -1.828185132196131e-01 6.75882e-12 1.13119e-11 2 8.247681892834599e-02 8.247681891859993e-02 9.74607e-12 3.07459e-11 3 1.475147000715486e-01 1.475147000677164e-01 3.83227e-12 1.01367e-10 ----------------------------------------------------------------------------------------------------- 25 Mg 1 8.227513215542376e-02 8.227513215486111e-02 5.62647e-13 1.26868e-10 2 -2.738062761291019e-01 -2.738062761673120e-01 3.82100e-11 4.73480e-11 3 2.215256148121058e-01 2.215256148130434e-01 9.37583e-13 2.72531e-10 ----------------------------------------------------------------------------------------------------- 26 Li 1 1.065056307548386e-04 1.065056351345873e-04 4.37975e-12 3.39962e-10 2 7.967474496693987e-02 7.967474496602547e-02 9.14394e-13 7.55747e-11 3 -2.835536380252871e-01 -2.835536380252466e-01 4.05231e-14 3.75135e-11 ----------------------------------------------------------------------------------------------------- 27 Li 1 -1.814821336350174e-01 -1.814821336268936e-01 8.12389e-12 3.91948e-11 2 -3.210147602843834e-01 -3.210147602825492e-01 1.83420e-12 3.03086e-11 3 1.312272231685172e-01 1.312272231707996e-01 2.28245e-12 3.18571e-11 ----------------------------------------------------------------------------------------------------- 28 Li 1 -8.314239235088319e-02 -8.314239235116604e-02 2.82843e-13 7.95793e-11 2 -7.950947533168939e-02 -7.950947533237834e-02 6.88949e-13 1.19037e-11 3 4.376314526686195e-02 4.376314526854169e-02 1.67974e-12 5.09955e-11 ----------------------------------------------------------------------------------------------------- 29 Li 1 1.100792947430329e-01 1.100792947481939e-01 5.16105e-12 4.39440e-11 2 -2.268850140171723e-01 -2.268850140101588e-01 7.01350e-12 2.27563e-10 3 -3.112371876516752e-01 -3.112371876500464e-01 1.62875e-12 3.18112e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 7.444614494829613e-02 7.444614494273401e-02 5.56212e-12 2.55044e-11 2 1.970203077874021e-01 1.970203077871927e-01 2.09416e-13 3.62926e-12 3 -1.618662544839896e-01 -1.618662544800540e-01 3.93557e-12 3.31261e-10 ----------------------------------------------------------------------------------------------------- 31 Li 1 7.213223429596728e-02 7.213223429634819e-02 3.80904e-13 2.80366e-11 2 -2.345139062383199e-01 -2.345139062361767e-01 2.14320e-12 4.32938e-11 3 1.989318840219109e-01 1.989318840243404e-01 2.42945e-12 5.94690e-11 ----------------------------------------------------------------------------------------------------- 32 Li 1 1.639367059246747e-01 1.639367059241532e-01 5.21444e-13 3.85968e-11 2 2.146124902764272e-01 2.146124902786933e-01 2.26610e-12 3.73734e-11 3 8.378310772227017e-02 8.378310772805789e-02 5.78772e-12 9.34328e-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 = 26, direction = 1: |F_model - F_numer| error = ----------------------- = 4.11222e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.11222e-08 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 4.11222e-08 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.