!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 3.282402514513975e-02 3.74605e-12 3.53616e-11 2 -5.708158216117295e-03 -5.708158212414220e-03 3.70307e-12 1.09657e-11 3 -4.754548225787151e-02 -4.754548225704060e-02 8.30912e-13 5.28945e-11 ----------------------------------------------------------------------------------------------------- 2 Li 1 -6.536757508695780e-02 -6.536757508644547e-02 5.12326e-13 2.22921e-11 2 1.145001146738867e-01 1.145001146781995e-01 4.31277e-12 1.99385e-11 3 1.542602445603602e-01 1.542602445622571e-01 1.89693e-12 8.16812e-11 ----------------------------------------------------------------------------------------------------- 3 Li 1 8.500303367664674e-02 8.500303367633741e-02 3.09336e-13 5.84373e-11 2 1.566770567957913e-01 1.566770567977411e-01 1.94980e-12 3.21719e-11 3 1.814774751999840e-01 1.814774751992538e-01 7.30249e-13 8.78062e-12 ----------------------------------------------------------------------------------------------------- 4 Li 1 1.635199442461920e-01 1.635199442476390e-01 1.44706e-12 1.12133e-10 2 3.518968639089406e-02 3.518968638485145e-02 6.04261e-12 4.04356e-12 3 1.088663576921591e-01 1.088663576950920e-01 2.93286e-12 4.31893e-11 ----------------------------------------------------------------------------------------------------- 5 Li 1 7.022058672692803e-02 7.022058672951347e-02 2.58543e-12 3.45392e-12 2 3.827038381678741e-02 3.827038381417134e-02 2.61607e-12 2.54039e-10 3 4.492607577277816e-02 4.492607576562295e-02 7.15521e-12 3.44318e-11 ----------------------------------------------------------------------------------------------------- 6 Li 1 -1.475781331594139e-01 -1.475781331569685e-01 2.44540e-12 7.75447e-11 2 1.024293468539975e-01 1.024293468360234e-01 1.79741e-11 8.09191e-11 3 1.305261979185851e-01 1.305261979056226e-01 1.29625e-11 5.05078e-10 * ----------------------------------------------------------------------------------------------------- 7 Li 1 9.462534446218633e-02 9.462534446225293e-02 6.65995e-14 9.12936e-11 2 -2.361701333006380e-01 -2.361701333037876e-01 3.14962e-12 5.09385e-11 3 -3.084198742901914e-01 -3.084198742872489e-01 2.94254e-12 3.55176e-11 ----------------------------------------------------------------------------------------------------- 8 Li 1 -2.295562356913375e-01 -2.295562357013002e-01 9.96270e-12 3.90178e-11 2 -2.218725147227071e-01 -2.218725147083297e-01 1.43774e-11 2.60680e-10 3 -1.172772447120924e-01 -1.172772446951105e-01 1.69820e-11 2.46489e-10 ----------------------------------------------------------------------------------------------------- 9 Li 1 2.623551788120182e-02 2.623551788520081e-02 3.99899e-12 6.04296e-11 2 -2.206918272403532e-01 -2.206918272418722e-01 1.51901e-12 2.78288e-10 3 -1.828319828853000e-01 -1.828319828823620e-01 2.93796e-12 1.30956e-11 ----------------------------------------------------------------------------------------------------- 10 Li 1 -1.058878658692318e-01 -1.058878658502108e-01 1.90210e-11 2.77653e-11 2 5.037740900229204e-02 5.037740899104518e-02 1.12469e-11 2.90083e-11 3 -1.052041456103390e-01 -1.052041456057618e-01 4.57726e-12 1.18075e-10 ----------------------------------------------------------------------------------------------------- 11 Li 1 4.264581946908713e-03 4.264581927404389e-03 1.95043e-11 4.63307e-10 * 2 -1.231727293549869e-01 -1.231727293548761e-01 1.10745e-13 2.89134e-10 3 2.024846453246043e-01 2.024846453275506e-01 2.94631e-12 7.80936e-11 ----------------------------------------------------------------------------------------------------- 12 Li 1 8.196399448839521e-02 8.196399448937645e-02 9.81243e-13 5.49197e-11 2 1.783279352332931e-01 1.783279352378460e-01 4.55297e-12 2.89711e-10 3 1.802408432132473e-01 1.802408432118758e-01 1.37154e-12 3.29226e-10 ----------------------------------------------------------------------------------------------------- 13 Li 1 -4.931977233460980e-02 -4.931977232234924e-02 1.22606e-11 5.39359e-11 2 -2.248505462711024e-01 -2.248505462546874e-01 1.64150e-11 1.76238e-11 3 -2.565685952801092e-01 -2.565685952845670e-01 4.45777e-12 1.90735e-11 ----------------------------------------------------------------------------------------------------- 14 Li 1 -6.532090518201821e-03 -6.532090509514105e-03 8.68772e-12 1.86016e-10 2 9.660476671615811e-02 9.660476672024226e-02 4.08415e-12 1.27150e-11 3 3.102758903286097e-02 3.102758903580623e-02 2.94527e-12 3.26748e-11 ----------------------------------------------------------------------------------------------------- 15 Li 1 2.085937664518811e-01 2.085937664539669e-01 2.08586e-12 3.31274e-11 2 -1.542600713955981e-01 -1.542600713911562e-01 4.44197e-12 4.68512e-10 * 3 1.273311523661148e-01 1.273311523843550e-01 1.82402e-11 4.54892e-10 * ----------------------------------------------------------------------------------------------------- 16 Li 1 1.497528418599492e-01 1.497528418647346e-01 4.78537e-12 5.32449e-11 2 1.488513300036104e-01 1.488513300181930e-01 1.45826e-11 9.11543e-12 3 1.255231509218145e-01 1.255231509211651e-01 6.49397e-13 1.53385e-11 ----------------------------------------------------------------------------------------------------- 17 Li 1 -7.935248892475358e-02 -7.935248893073929e-02 5.98571e-12 1.88156e-10 2 2.828519561131718e-02 2.828519560746413e-02 3.85304e-12 8.65194e-11 3 -1.881726093026683e-01 -1.881726092994508e-01 3.21748e-12 3.35053e-10 ----------------------------------------------------------------------------------------------------- 18 Li 1 8.230889106857300e-02 8.230889108518638e-02 1.66134e-11 6.85186e-11 2 2.771465530517719e-01 2.771465530691815e-01 1.74096e-11 6.99573e-10 * 3 -2.470221596323558e-01 -2.470221596198120e-01 1.25438e-11 1.58559e-10 ----------------------------------------------------------------------------------------------------- 19 Li 1 7.330327251885575e-02 7.330327252821899e-02 9.36323e-12 3.91198e-11 2 -2.106519336178717e-01 -2.106519336193834e-01 1.51174e-12 2.24008e-11 3 2.128629123534839e-01 2.128629123650225e-01 1.15385e-11 4.24281e-11 ----------------------------------------------------------------------------------------------------- 20 Li 1 7.314171264745831e-02 7.314171263949512e-02 7.96319e-12 6.22141e-11 2 1.835357860377566e-01 1.835357860445965e-01 6.83992e-12 5.59033e-12 3 -6.126335539252219e-02 -6.126335538649533e-02 6.02685e-12 9.09331e-11 ----------------------------------------------------------------------------------------------------- 21 Li 1 -1.506051036693858e-01 -1.506051036761041e-01 6.71829e-12 2.24632e-11 2 6.506874761560025e-02 6.506874761700786e-02 1.40761e-12 7.23322e-11 3 4.264928645323934e-02 4.264928644380143e-02 9.43790e-12 9.28154e-11 ----------------------------------------------------------------------------------------------------- 22 Li 1 -4.047154873880113e-02 -4.047154872865757e-02 1.01436e-11 4.13333e-11 2 3.095125116981015e-01 3.095125117008066e-01 2.70511e-12 5.63333e-12 3 2.610746599993748e-01 2.610746599891041e-01 1.02708e-11 3.55651e-11 ----------------------------------------------------------------------------------------------------- 23 Li 1 -9.429688621225278e-02 -9.429688621013325e-02 2.11953e-12 3.76483e-10 2 1.016002407866788e-01 1.016002407820030e-01 4.67577e-12 4.47575e-11 3 -5.975609161488617e-02 -5.975609161758753e-02 2.70136e-12 1.93294e-11 ----------------------------------------------------------------------------------------------------- 24 Li 1 1.058162043518646e-01 1.058162043404554e-01 1.14092e-11 2.02708e-10 2 7.303884313449081e-02 7.303884313726929e-02 2.77847e-12 2.42568e-10 3 -1.938788402559302e-01 -1.938788402550575e-01 8.72719e-13 2.05999e-11 ----------------------------------------------------------------------------------------------------- 25 Li 1 -1.009671595725286e-01 -1.009671595697985e-01 2.73008e-12 2.67690e-11 2 -1.857804018179108e-01 -1.857804018302809e-01 1.23701e-11 6.73504e-11 3 5.052198653032904e-02 5.052198653634773e-02 6.01870e-12 3.27987e-11 ----------------------------------------------------------------------------------------------------- 26 Li 1 -6.546056295776652e-02 -6.546056295705471e-02 7.11806e-13 3.53634e-10 2 5.201308570151650e-02 5.201308570510142e-02 3.58492e-12 1.00806e-09 * 3 -1.846759829283919e-01 -1.846759829272220e-01 1.16998e-12 9.66206e-11 ----------------------------------------------------------------------------------------------------- 27 Li 1 1.811282101242195e-01 1.811282101230537e-01 1.16579e-12 7.70468e-11 2 -3.812120922218963e-01 -3.812120921961986e-01 2.56978e-11 7.21301e-11 3 5.115473686364367e-03 5.115473690524970e-03 4.16060e-12 6.30194e-11 ----------------------------------------------------------------------------------------------------- 28 Li 1 -1.407357628237059e-01 -1.407357628197040e-01 4.00191e-12 7.17152e-11 2 1.448789189289438e-01 1.448789189318443e-01 2.90051e-12 2.87825e-11 3 8.343195462583809e-03 8.343195458958298e-03 3.62551e-12 6.11218e-11 ----------------------------------------------------------------------------------------------------- 29 Li 1 -2.168783807938628e-01 -2.168783807822603e-01 1.16025e-11 1.34477e-10 2 -1.156553205411187e-01 -1.156553205316807e-01 9.43808e-12 3.16677e-10 3 3.658851160742883e-02 3.658851160634226e-02 1.08657e-12 1.36321e-10 ----------------------------------------------------------------------------------------------------- 30 Li 1 -1.184121885714315e-01 -1.184121885684281e-01 3.00344e-12 3.56536e-11 2 3.074324147097496e-02 3.074324145732374e-02 1.36512e-11 1.57843e-11 3 -1.929252170203225e-02 -1.929252170745975e-02 5.42750e-12 2.99300e-11 ----------------------------------------------------------------------------------------------------- 31 Li 1 9.233740416219714e-02 9.233740413090231e-02 3.12948e-11 8.43512e-11 2 -1.639702001553632e-01 -1.639702001372186e-01 1.81446e-11 9.83832e-11 3 7.386317219122179e-02 7.386317217784399e-02 1.33778e-11 1.22112e-10 ----------------------------------------------------------------------------------------------------- 32 Li 1 8.638242316189776e-02 8.638242316952834e-02 7.63058e-12 5.86036e-11 2 5.694477533180083e-02 5.694477532719676e-02 4.60407e-12 7.53505e-11 3 -5.774044421843916e-03 -5.774044421526390e-03 3.17526e-13 1.58116e-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 = ----------------------- = 1.33001e-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 9.480078961168317e-02 1.92674e-12 2.75769e-11 2 -3.967737648270047e-02 -3.967737648320245e-02 5.01980e-13 2.10418e-11 3 -3.357849509677574e-02 -3.357849509401879e-02 2.75695e-12 1.54941e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.547639050819275e-01 1.547639050821071e-01 1.79606e-13 3.23609e-11 2 -2.708834421680257e-01 -2.708834421665669e-01 1.45878e-12 3.49382e-12 3 1.045574632175111e-01 1.045574632200188e-01 2.50769e-12 1.62256e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -5.692988283770064e-01 -5.692988283610730e-01 1.59334e-11 1.65922e-10 2 1.907263105329393e-01 1.907263105303481e-01 2.59118e-12 5.62050e-11 3 3.724125230167996e-01 3.724125230209289e-01 4.12931e-12 7.77683e-12 ----------------------------------------------------------------------------------------------------- 4 Mg 1 2.877281678033665e-01 2.877281678079903e-01 4.62380e-12 1.12624e-10 2 -1.067458134271625e-01 -1.067458134276817e-01 5.19265e-13 5.72447e-11 3 3.159620548284780e-02 3.159620547894301e-02 3.90479e-12 1.07980e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 5.021466687038715e-01 5.021466687076547e-01 3.78320e-12 2.75587e-10 2 -4.426116673461671e-02 -4.426116673471521e-02 9.85045e-14 2.83805e-12 3 -4.015290062664291e-01 -4.015290062665414e-01 1.12299e-13 2.27167e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -1.483766526367534e-01 -1.483766526474686e-01 1.07152e-11 5.92812e-12 2 1.429949733362088e-02 1.429949733434591e-02 7.25038e-13 4.55468e-11 3 2.101306971544805e-01 2.101306971541628e-01 3.17718e-13 7.58979e-12 ----------------------------------------------------------------------------------------------------- 7 Mg 1 -1.596935978032943e-01 -1.596935977998540e-01 3.44030e-12 1.91970e-11 2 1.346709082494449e-01 1.346709082361874e-01 1.32575e-11 5.43221e-11 3 -1.492065704950501e-01 -1.492065704974659e-01 2.41587e-12 4.04443e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 2.197215171341197e-01 2.197215171292110e-01 4.90871e-12 9.84254e-11 2 -4.185704990726579e-02 -4.185704990570291e-02 1.56288e-12 8.70000e-11 3 -8.392460157606810e-04 -8.392460152459657e-04 5.14715e-13 2.22040e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -4.524320663518684e-01 -4.524320663542061e-01 2.33769e-12 2.34473e-10 2 2.008617582652562e-01 2.008617582653562e-01 1.00003e-13 3.08083e-10 3 -4.052708118777387e-01 -4.052708118809189e-01 3.18023e-12 4.54642e-10 * ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.523170570844528e-01 1.523170570857477e-01 1.29496e-12 1.55281e-11 2 -9.960588192982937e-02 -9.960588193042999e-02 6.00617e-13 8.89064e-12 3 -7.392538782676950e-02 -7.392538782765566e-02 8.86166e-13 1.53921e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 1.189845478071977e-01 1.189845478074717e-01 2.74086e-13 2.43664e-11 2 -2.606878579885299e-02 -2.606878578498564e-02 1.38674e-11 1.02854e-10 3 4.232460130933165e-01 4.232460130912598e-01 2.05669e-12 1.25644e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -3.353894642126314e-01 -3.353894642091706e-01 3.46084e-12 3.40554e-11 2 9.249690622077440e-02 9.249690622472068e-02 3.94627e-12 1.80180e-10 3 -1.159682570924838e-01 -1.159682570942316e-01 1.74777e-12 4.78779e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -5.599636999304205e-01 -5.599636999220009e-01 8.41960e-12 3.09182e-11 2 -5.600116458523243e-01 -5.600116458352540e-01 1.70703e-11 3.21482e-10 3 3.882188717764791e-02 3.882188718743766e-02 9.78975e-12 1.74889e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 3.855900345171150e-01 3.855900345076869e-01 9.42818e-12 2.71199e-11 2 6.471467557917178e-01 6.471467557870962e-01 4.62153e-12 1.97612e-09 * 3 -2.261020659337526e-01 -2.261020659325939e-01 1.15877e-12 1.05197e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 9.125114912953168e-02 9.125114912213571e-02 7.39597e-12 1.06303e-10 2 -6.266687359491582e-01 -6.266687359344603e-01 1.46979e-11 1.18763e-10 3 -4.014032226662048e-01 -4.014032226615581e-01 4.64673e-12 7.13013e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 3.533219803943579e-01 3.533219804212123e-01 2.68544e-11 1.64448e-10 2 5.073705723017247e-01 5.073705723015456e-01 1.79079e-13 3.78882e-11 3 -1.147445225923458e-01 -1.147445226022296e-01 9.88383e-12 3.48364e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -1.576600951924341e-01 -1.576600952209113e-01 2.84772e-11 1.05299e-09 * 2 -2.167631977339286e-01 -2.167631977563695e-01 2.24409e-11 5.80013e-11 3 7.331792368776475e-02 7.331792370609636e-02 1.83316e-11 9.45538e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 4.510060437285388e-01 4.510060437497015e-01 2.11628e-11 4.74703e-11 2 2.930066170111336e-01 2.930066170044891e-01 6.64452e-12 9.75846e-11 3 -4.413994671381580e-01 -4.413994671510937e-01 1.29357e-11 1.15030e-09 * ----------------------------------------------------------------------------------------------------- 19 Mg 1 3.693593257450062e-01 3.693593257425337e-01 2.47252e-12 4.32196e-11 2 -3.954034526495707e-01 -3.954034526566112e-01 7.04053e-12 3.03361e-11 3 1.590987242699551e-01 1.590987242558677e-01 1.40874e-11 7.83818e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -4.932539531032616e-01 -4.932539531052522e-01 1.99057e-12 8.80138e-11 2 3.447986410231950e-01 3.447986410249447e-01 1.74966e-12 2.87111e-11 3 1.898112953963594e-01 1.898112954217478e-01 2.53884e-11 5.22966e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 1.065263206778120e-01 1.065263206790997e-01 1.28771e-12 1.26887e-09 * 2 1.983151029712747e-01 1.983151029665223e-01 4.75242e-12 9.24177e-12 3 -6.300188639117052e-02 -6.300188639937214e-02 8.20162e-12 2.03987e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 -2.531017135599168e-01 -2.531017135520867e-01 7.83007e-12 3.26515e-11 2 -3.582004537970310e-01 -3.582004538014906e-01 4.45965e-12 8.22721e-11 3 1.945962051970557e-01 1.945962052055129e-01 8.45718e-12 4.07890e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.177547256851360e-01 2.177547256817431e-01 3.39292e-12 4.24573e-11 2 -1.432487451657412e-01 -1.432487451673697e-01 1.62850e-12 6.50957e-12 3 -8.078845584587117e-02 -8.078845584830620e-02 2.43502e-12 3.39032e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -2.932593455886798e-01 -2.932593455886529e-01 2.69229e-14 3.92911e-11 2 3.224333983179901e-01 3.224333983176786e-01 3.11418e-13 3.32506e-11 3 -3.399989427713289e-01 -3.399989427609166e-01 1.04123e-11 2.90305e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 2.029481532046425e-01 2.029481532036126e-01 1.02995e-12 2.71786e-10 2 2.566380862015706e-01 2.566380861977514e-01 3.81922e-12 3.73488e-11 3 3.064595365653799e-01 3.064595365712464e-01 5.86647e-12 4.72472e-12 ----------------------------------------------------------------------------------------------------- 26 Mg 1 2.263524566335001e-01 2.263524566315176e-01 1.98255e-12 1.33679e-09 * 2 -3.158864995103757e-01 -3.158864995106399e-01 2.64178e-13 7.92941e-11 3 4.942329119560173e-01 4.942329119462491e-01 9.76813e-12 3.79959e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 5.176144459772986e-02 5.176144459837265e-02 6.42798e-13 4.62559e-11 2 -2.371536785809299e-01 -2.371536785767689e-01 4.16100e-12 2.56385e-11 3 -4.163918086292845e-01 -4.163918086490538e-01 1.97693e-11 2.86977e-10 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -6.587369345265895e-02 -6.587369345377561e-02 1.11666e-12 2.52081e-11 2 -5.700232649464858e-03 -5.700232649137847e-03 3.27011e-13 4.57280e-11 3 -1.421709999798349e-01 -1.421709999792284e-01 6.06459e-13 4.15585e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -6.612725473525987e-01 -6.612725473494575e-01 3.14115e-12 1.38298e-10 2 -4.152501624527589e-01 -4.152501624486563e-01 4.10266e-12 1.65197e-10 3 3.568889394225503e-01 3.568889394332072e-01 1.06569e-11 1.98314e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 2.475139297009100e-01 2.475139296917483e-01 9.16162e-12 2.60036e-11 2 5.620138385524936e-01 5.620138385562884e-01 3.79474e-12 5.81331e-11 3 6.712037971337552e-02 6.712037970114453e-02 1.22310e-11 1.13925e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 7.340181904832034e-02 7.340181905016718e-02 1.84684e-12 4.27432e-11 2 -7.532219897790172e-02 -7.532219897747504e-02 4.26686e-13 1.43946e-10 3 2.243636889520499e-01 2.243636889522068e-01 1.56930e-13 7.56592e-10 * ----------------------------------------------------------------------------------------------------- 32 Mg 1 -1.576743787257676e-01 -1.576743787274325e-01 1.66483e-12 9.50321e-11 2 2.139301269945022e-01 2.139301270115138e-01 1.70116e-11 7.91799e-11 3 1.596647523158476e-01 1.596647523155211e-01 3.26517e-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 = ----------------------- = 6.13307e-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 -3.293729139357733e-01 4.98879e-13 3.41799e-12 2 -5.764527347653888e-01 -5.764527347656445e-01 2.55684e-13 1.15662e-11 3 -4.026979980188757e-01 -4.026979980249588e-01 6.08308e-12 3.09875e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 6.845668021754212e-01 6.845668021754464e-01 2.52021e-14 1.27246e-09 * 2 3.829279248683820e-01 3.829279248654370e-01 2.94498e-12 8.95943e-11 3 -2.778097421955459e-01 -2.778097421966046e-01 1.05871e-12 1.51053e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 3.666834233871000e-01 3.666834233725062e-01 1.45938e-11 6.55621e-11 2 -1.710777651520660e-02 -1.710777650861444e-02 6.59215e-12 4.09952e-11 3 -5.036605569525310e-02 -5.036605571798754e-02 2.27344e-11 7.91815e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -2.236838285121628e-01 -2.236838285072562e-01 4.90660e-12 7.33450e-11 2 3.306146390299841e-01 3.306146390169195e-01 1.30646e-11 3.71195e-10 3 6.321193668049576e-01 6.321193668374830e-01 3.25254e-11 1.14960e-10 ----------------------------------------------------------------------------------------------------- 5 Li 1 -1.511400084038435e-01 -1.511400084071697e-01 3.32617e-12 3.64733e-11 2 1.713015067292480e-01 1.713015067251237e-01 4.12428e-12 3.51523e-11 3 1.679919474600945e-01 1.679919474634455e-01 3.35101e-12 4.16858e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 4.039736075156755e-01 4.039736075138644e-01 1.81116e-12 2.59605e-11 2 -5.171230069684631e-01 -5.171230069672575e-01 1.20559e-12 1.32908e-10 3 -3.851320467313453e-02 -3.851320467185797e-02 1.27656e-12 2.10447e-11 ----------------------------------------------------------------------------------------------------- 7 Li 1 -2.057653395319398e-01 -2.057653395329560e-01 1.01624e-12 3.53661e-11 2 1.929699237964548e-01 1.929699237979242e-01 1.46941e-12 1.48428e-10 3 7.696533923763339e-02 7.696533923834749e-02 7.14095e-13 1.11741e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 2.767984347890726e-01 2.767984347812190e-01 7.85361e-12 8.03449e-11 2 -3.559677151265573e-01 -3.559677151191576e-01 7.39964e-12 7.58130e-11 3 -2.612338755325618e-01 -2.612338755306797e-01 1.88205e-12 1.40943e-09 * ----------------------------------------------------------------------------------------------------- 9 Li 1 1.071633250200464e-01 1.071633250222027e-01 2.15630e-12 8.78608e-12 2 -2.098015979053356e-03 -2.098015982793097e-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 5.156201574752262e-02 4.50181e-12 1.78651e-11 2 -1.372965055652808e-01 -1.372965055671143e-01 1.83359e-12 1.10873e-11 3 5.590457640112039e-02 5.590457639845262e-02 2.66778e-12 2.80317e-11 ----------------------------------------------------------------------------------------------------- 11 Li 1 -7.886932080821166e-02 -7.886932080276617e-02 5.44549e-12 4.46905e-11 2 2.460024520361927e-01 2.460024520411513e-01 4.95862e-12 1.22786e-10 3 -8.338822755461719e-02 -8.338822755993867e-02 5.32148e-12 6.69256e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 6.533658207189036e-02 6.533658207922403e-02 7.33368e-12 6.07609e-11 2 1.805987916030317e-01 1.805987915876605e-01 1.53712e-11 1.58882e-10 3 -2.933878296840173e-01 -2.933878296826407e-01 1.37657e-12 2.08455e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -8.812019952946984e-01 -8.812019952986263e-01 3.92786e-12 2.07703e-10 2 3.180792515788650e-01 3.180792515927551e-01 1.38901e-11 1.60729e-10 3 -4.436873394571830e-02 -4.436873395276993e-02 7.05163e-12 7.47127e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 1.513950308663707e-01 1.513950308488146e-01 1.75561e-11 5.55737e-11 2 3.847339764804372e-01 3.847339764978787e-01 1.74415e-11 2.82842e-10 3 -9.826338653898360e-02 -9.826338654482528e-02 5.84167e-12 1.83878e-11 ----------------------------------------------------------------------------------------------------- 15 Li 1 2.637092183595558e-02 2.637092182858433e-02 7.37125e-12 3.35283e-11 2 -1.511560398342820e-01 -1.511560398129840e-01 2.12980e-11 1.76085e-10 3 1.507551421247473e-01 1.507551421221718e-01 2.57550e-12 5.28846e-11 ----------------------------------------------------------------------------------------------------- 16 Li 1 -6.722948744146684e-02 -6.722948743071137e-02 1.07555e-11 1.06797e-10 2 -7.066208057929109e-02 -7.066208058679008e-02 7.49899e-12 3.34761e-11 3 -6.596932272586795e-02 -6.596932272227070e-02 3.59725e-12 4.77304e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -4.457697154399346e-01 -4.457697154335987e-01 6.33593e-12 2.15151e-11 2 -2.839675736369925e-01 -2.839675736207593e-01 1.62332e-11 3.79714e-11 3 2.497610199954160e-01 2.497610199927832e-01 2.63278e-12 1.50624e-10 ----------------------------------------------------------------------------------------------------- 18 Mg 1 9.102242375218916e-02 9.102242373513464e-02 1.70545e-11 7.41568e-10 * 2 2.867986821659222e-01 2.867986821615099e-01 4.41225e-12 4.47659e-11 3 5.251302382359361e-01 5.251302382411350e-01 5.19895e-12 3.79968e-11 ----------------------------------------------------------------------------------------------------- 19 Li 1 4.531550093627956e-02 4.531550093254225e-02 3.73730e-12 1.95405e-10 2 9.152086649572778e-02 9.152086649533021e-02 3.97571e-13 2.13839e-10 3 -1.692436570861069e-01 -1.692436570813438e-01 4.76311e-12 6.28049e-11 ----------------------------------------------------------------------------------------------------- 20 Li 1 -5.252046193593130e-02 -5.252046193982871e-02 3.89742e-12 4.43793e-11 2 -4.541594245095062e-02 -4.541594244659704e-02 4.35357e-12 3.45394e-11 3 -1.366218521064619e-01 -1.366218521051271e-01 1.33485e-12 3.37143e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -7.422834524579396e-01 -7.422834524601606e-01 2.22100e-12 3.25672e-11 2 -1.647898330794279e-01 -1.647898330866023e-01 7.17440e-12 2.50613e-11 3 -6.159205087944837e-01 -6.159205087998131e-01 5.32940e-12 2.42424e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.859669179366538e-01 2.859669179455029e-01 8.84914e-12 4.43540e-10 * 2 5.890967946189596e-01 5.890967946191614e-01 2.01839e-13 7.91978e-11 3 -2.630269136637461e-01 -2.630269136622024e-01 1.54365e-12 2.08920e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 5.661485592333303e-01 5.661485592333044e-01 2.58682e-14 4.79121e-11 2 -2.906625148607579e-01 -2.906625148629302e-01 2.17226e-12 2.01616e-10 3 7.536386965700089e-01 7.536386965686783e-01 1.33060e-12 3.37334e-10 ----------------------------------------------------------------------------------------------------- 24 Li 1 -1.828185132128543e-01 -1.828185132196133e-01 6.75898e-12 1.13120e-11 2 8.247681892834599e-02 8.247681891860000e-02 9.74600e-12 3.07458e-11 3 1.475147000715486e-01 1.475147000677166e-01 3.83205e-12 1.01367e-10 ----------------------------------------------------------------------------------------------------- 25 Mg 1 8.227513215542376e-02 8.227513215486119e-02 5.62564e-13 1.26868e-10 2 -2.738062761291019e-01 -2.738062761673121e-01 3.82102e-11 4.73480e-11 3 2.215256148121058e-01 2.215256148130436e-01 9.37778e-13 2.72531e-10 ----------------------------------------------------------------------------------------------------- 26 Li 1 1.065056307548386e-04 1.065056351345873e-04 4.37975e-12 3.39962e-10 2 7.967474496693987e-02 7.967474496602557e-02 9.14296e-13 7.55746e-11 3 -2.835536380252871e-01 -2.835536380252467e-01 4.03566e-14 3.75137e-11 ----------------------------------------------------------------------------------------------------- 27 Li 1 -1.814821336350176e-01 -1.814821336268937e-01 8.12389e-12 3.91948e-11 2 -3.210147602843835e-01 -3.210147602825495e-01 1.83403e-12 3.03081e-11 3 1.312272231685172e-01 1.312272231707997e-01 2.28248e-12 3.18571e-11 ----------------------------------------------------------------------------------------------------- 28 Li 1 -8.314239235088362e-02 -8.314239235116611e-02 2.82482e-13 7.95792e-11 2 -7.950947533168939e-02 -7.950947533237845e-02 6.89060e-13 1.19037e-11 3 4.376314526686192e-02 4.376314526854167e-02 1.67975e-12 5.09955e-11 ----------------------------------------------------------------------------------------------------- 29 Li 1 1.100792947430328e-01 1.100792947481940e-01 5.16127e-12 4.39439e-11 2 -2.268850140171735e-01 -2.268850140101587e-01 7.01478e-12 2.27563e-10 3 -3.112371876516739e-01 -3.112371876500468e-01 1.62709e-12 3.18112e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 7.444614494829613e-02 7.444614494273406e-02 5.56206e-12 2.55044e-11 2 1.970203077874021e-01 1.970203077871928e-01 2.09277e-13 3.62924e-12 3 -1.618662544839896e-01 -1.618662544800540e-01 3.93566e-12 3.31261e-10 ----------------------------------------------------------------------------------------------------- 31 Li 1 7.213223429596728e-02 7.213223429634830e-02 3.81015e-13 2.80367e-11 2 -2.345139062383199e-01 -2.345139062361766e-01 2.14331e-12 4.32938e-11 3 1.989318840219109e-01 1.989318840243406e-01 2.42961e-12 5.94690e-11 ----------------------------------------------------------------------------------------------------- 32 Li 1 1.639367059246750e-01 1.639367059241533e-01 5.21722e-13 3.85968e-11 2 2.146124902764271e-01 2.146124902786934e-01 2.26627e-12 3.73734e-11 3 8.378310772227020e-02 8.378310772805797e-02 5.78777e-12 9.34325e-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.