!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 Supported species : B C N 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 = B | a0 = 2.0966339111328125 | (Configuration in file "config-B.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 B 1 6.890389523334810e-01 6.890389523357979e-01 2.31692e-12 1.39663e-11 2 6.693672020496689e-01 6.693672020511079e-01 1.43896e-12 1.17920e-11 3 8.710634447071649e-01 8.710634447060065e-01 1.15841e-12 1.86399e-11 ----------------------------------------------------------------------------------------------------- 2 B 1 2.044596240951691e+00 2.044596240995334e+00 4.36429e-11 2.81104e-10 2 1.214446570332348e-01 1.214446570305508e-01 2.68398e-12 1.00488e-10 3 -4.327004004023973e-01 -4.327004004020650e-01 3.32290e-13 1.05328e-06 * ----------------------------------------------------------------------------------------------------- 3 B 1 -1.881716714973879e+00 -1.881716714978208e+00 4.32943e-12 2.88066e-08 2 -3.050454376660127e-01 -3.050454376657902e-01 2.22489e-13 5.46715e-11 3 -9.211184038960986e-01 -9.211184039003278e-01 4.22928e-12 1.61375e-09 ----------------------------------------------------------------------------------------------------- 4 B 1 -1.850314802070198e+00 -1.850314802095112e+00 2.49147e-11 3.87124e-10 2 2.126494228442096e+00 2.126494228458857e+00 1.67608e-11 4.08593e-10 3 -3.054288036798499e+00 -3.054288036868390e+00 6.98903e-11 1.20660e-09 ----------------------------------------------------------------------------------------------------- 5 B 1 1.828833219076012e-01 1.828833219162849e-01 8.68364e-12 3.57105e-07 * 2 -2.794267400014820e+00 -2.794267400014451e+00 3.69926e-13 1.09686e-11 3 6.284500206973577e-01 6.284500206955971e-01 1.76059e-12 1.49650e-10 ----------------------------------------------------------------------------------------------------- 6 B 1 -7.165740950191786e-01 -7.165740950378421e-01 1.86635e-11 7.15060e-11 2 -2.029446684611911e-01 -2.029446684623265e-01 1.13540e-12 9.19225e-11 3 6.392371309385809e-01 6.392371309288879e-01 9.69302e-12 7.56459e-07 * ----------------------------------------------------------------------------------------------------- 7 B 1 3.628492284788484e+01 3.628492284627320e+01 1.61164e-09 1.08727e-05 * 2 -3.882281251128965e+01 -3.882281251189988e+01 6.10221e-10 9.74164e-09 3 1.173771779067341e+01 1.173771779076117e+01 8.77627e-11 1.42384e-09 ----------------------------------------------------------------------------------------------------- 8 B 1 5.341905064090637e+00 5.341905064291244e+00 2.00607e-10 2.03101e-10 2 2.146661259624240e+01 2.146661259607407e+01 1.68328e-10 1.64204e-09 3 2.168749508775596e+01 2.168749508788721e+01 1.31251e-10 2.57693e-10 ----------------------------------------------------------------------------------------------------- 9 B 1 -5.044813382567527e+00 -5.044813382682067e+00 1.14540e-10 2.32177e-10 2 -3.945211857695266e+00 -3.945211857658392e+00 3.68741e-11 1.22845e-09 3 2.566276933767774e+00 2.566276933748361e+00 1.94134e-11 5.39982e-10 ----------------------------------------------------------------------------------------------------- 10 B 1 -2.294427750142213e-01 -2.294427750184070e-01 4.18568e-12 6.04800e-10 2 -2.967630696213761e-01 -2.967630696214270e-01 5.09592e-14 5.39311e-11 3 1.623653337222777e-01 1.623653337202729e-01 2.00481e-12 1.66770e-10 ----------------------------------------------------------------------------------------------------- 11 B 1 2.646470125983961e+00 2.646470125882564e+00 1.01397e-10 1.51339e-09 2 -3.972222010959426e-01 -3.972222011654157e-01 6.94731e-11 1.27503e-09 3 -2.707920518008956e+00 -2.707920518038865e+00 2.99090e-11 3.59087e-10 ----------------------------------------------------------------------------------------------------- 12 B 1 9.570242249272543e-01 9.570242249282942e-01 1.03995e-12 1.30046e-11 2 2.521199975616590e-01 2.521199975627614e-01 1.10234e-12 1.79603e-11 3 -4.050194413690128e-01 -4.050194413696436e-01 6.30773e-13 1.66090e-11 ----------------------------------------------------------------------------------------------------- 13 B 1 2.659237127583326e+00 2.659237127622467e+00 3.91411e-11 4.02350e-06 * 2 3.607193528343283e+00 3.607193528328947e+00 1.43352e-11 1.55764e-06 * 3 -3.243987285787465e+00 -3.243987285801889e+00 1.44240e-11 2.86821e-09 ----------------------------------------------------------------------------------------------------- 14 B 1 -8.049466647057479e-01 -8.049466647061190e-01 3.71037e-13 1.35757e-10 2 -3.110595932694359e-01 -3.110595932652534e-01 4.18249e-12 1.35815e-10 3 -4.104004424783186e-01 -4.104004424561512e-01 2.21674e-11 3.09006e-10 ----------------------------------------------------------------------------------------------------- 15 B 1 1.199918648030105e+01 1.199918648001095e+01 2.90097e-10 1.49138e-07 * 2 1.355378115093083e+01 1.355378115083296e+01 9.78702e-11 8.41099e-08 * 3 4.380610116761385e+00 4.380610116745971e+00 1.54143e-11 1.30532e-08 ----------------------------------------------------------------------------------------------------- 16 B 1 1.162115718027001e+00 1.162115718012733e+00 1.42677e-11 4.76399e-10 2 1.749733701445114e+00 1.749733701260491e+00 1.84623e-10 1.04859e-09 3 -4.374221196129635e+00 -4.374221196124330e+00 5.30509e-12 2.17772e-10 ----------------------------------------------------------------------------------------------------- 17 B 1 9.213751697048798e+00 9.213751697307965e+00 2.59167e-10 6.82854e-09 2 -1.023908554348170e+01 -1.023908554342076e+01 6.09397e-11 6.69347e-08 * 3 -1.876224881122980e+01 -1.876224881118213e+01 4.76668e-11 4.36398e-06 * ----------------------------------------------------------------------------------------------------- 18 B 1 -3.027570396818085e+01 -3.027570396783419e+01 3.46660e-10 2.84628e-09 2 -6.411432128475284e-01 -6.411432128532917e-01 5.76328e-12 5.13491e-10 3 1.735020680262095e+01 1.735020680269916e+01 7.82130e-11 2.01323e-09 ----------------------------------------------------------------------------------------------------- 19 B 1 -3.322801044762857e-03 -3.322800970360191e-03 7.44027e-11 8.86014e-11 2 9.540381514981143e-01 9.540381515055376e-01 7.42328e-12 1.14290e-06 * 3 -5.171034628254713e-01 -5.171034628239140e-01 1.55731e-12 1.05784e-10 ----------------------------------------------------------------------------------------------------- 20 B 1 1.023613020721613e+01 1.023613020715867e+01 5.74634e-11 1.66889e-09 2 1.139142591132649e+01 1.139142591133547e+01 8.97948e-12 1.90278e-09 3 1.004949286391786e+01 1.004949286389380e+01 2.40590e-11 5.94472e-10 ----------------------------------------------------------------------------------------------------- 21 B 1 -4.396977030928834e+00 -4.396977030797413e+00 1.31421e-10 1.25852e-08 2 1.101071195648886e+01 1.101071195658887e+01 1.00007e-10 1.25955e-09 3 -2.953105417538977e+01 -2.953105417470051e+01 6.89255e-10 1.44598e-08 ----------------------------------------------------------------------------------------------------- 22 B 1 -4.392001352585941e+01 -4.392001352617869e+01 3.19282e-10 3.28718e-08 2 -1.753616183350578e+01 -1.753616183386212e+01 3.56341e-10 4.83080e-10 3 -1.764225172246966e+01 -1.764225172330972e+01 8.40060e-10 2.25440e-06 * ----------------------------------------------------------------------------------------------------- 23 B 1 1.885939925123231e+01 1.885939925163042e+01 3.98103e-10 2.65009e-06 * 2 1.130084530965292e+01 1.130084530961309e+01 3.98312e-11 2.74496e-09 3 5.898106849852125e+00 5.898106849860514e+00 8.38885e-12 5.10338e-10 ----------------------------------------------------------------------------------------------------- 24 B 1 1.093727301849100e+00 1.093727301863136e+00 1.40354e-11 1.86665e-10 2 -5.236552305120895e+00 -5.236552305179781e+00 5.88853e-11 1.97537e-08 3 1.909032225968308e+00 1.909032225947143e+00 2.11655e-11 1.29493e-10 ----------------------------------------------------------------------------------------------------- 25 B 1 -7.807308177253381e+00 -7.807308177033074e+00 2.20306e-10 6.88758e-10 2 4.316928525779363e+00 4.316928525780754e+00 1.39089e-12 1.20235e-10 3 5.515968372165013e+00 5.515968372187865e+00 2.28528e-11 6.61464e-08 * ----------------------------------------------------------------------------------------------------- 26 B 1 9.914768252391953e+00 9.914768252192468e+00 1.99485e-10 1.67601e-07 * 2 -8.560675242411358e+00 -8.560675242259133e+00 1.52225e-10 1.38010e-07 * 3 -6.427146429860366e+00 -6.427146429732818e+00 1.27549e-10 3.33224e-09 ----------------------------------------------------------------------------------------------------- 27 B 1 -7.545421039004498e+00 -7.545421038839907e+00 1.64592e-10 8.39535e-10 2 -3.082495491061049e+00 -3.082495491052554e+00 8.49498e-12 3.86309e-10 3 -1.119575405373223e+00 -1.119575405383187e+00 9.96359e-12 1.20796e-09 ----------------------------------------------------------------------------------------------------- 28 B 1 -2.314068853017084e+00 -2.314068853029257e+00 1.21725e-11 1.21343e-10 2 -5.448806536070845e+00 -5.448806536067143e+00 3.70193e-12 5.49606e-10 3 -7.299045111637940e+00 -7.299045111710205e+00 7.22649e-11 3.19606e-08 ----------------------------------------------------------------------------------------------------- 29 B 1 -2.785011987631209e+01 -2.785011987633367e+01 2.15756e-11 6.97456e-09 2 4.281185376483211e+00 4.281185376389064e+00 9.41469e-11 2.56165e-10 3 1.347141614088016e+01 1.347141614069096e+01 1.89207e-10 1.13465e-09 ----------------------------------------------------------------------------------------------------- 30 B 1 6.612724615098826e+00 6.612724615149401e+00 5.05747e-11 4.48084e-10 2 -3.335934899118824e-01 -3.335934899218325e-01 9.95015e-12 7.17529e-10 3 -1.658618032239933e+01 -1.658618032171317e+01 6.86157e-10 3.20562e-09 ----------------------------------------------------------------------------------------------------- 31 B 1 1.474566005047834e-01 1.474566005106587e-01 5.87527e-12 3.40749e-10 2 9.935816875783056e-01 9.935816875764315e-01 1.87406e-12 5.28073e-06 * 3 2.451498558459163e+00 2.451498558460095e+00 9.32587e-13 2.58310e-04 * ----------------------------------------------------------------------------------------------------- 32 B 1 1.459540567661892e+01 1.459540567700011e+01 3.81194e-10 6.97052e-09 2 1.035837641266919e+01 1.035837641253818e+01 1.31006e-10 5.27361e-09 3 1.411532349316848e+01 1.411532349221882e+01 9.49663e-10 2.67962e-07 * ----------------------------------------------------------------------------------------------------- * 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 = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 2.23916e-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 = C | a0 = 2.742495536804199 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 5.243544928451604e+00 5.243544928456952e+00 5.34861e-12 8.58567e-11 2 9.534831383487968e-01 9.534831383428032e-01 5.99365e-12 9.57893e-11 3 4.382023709293988e+00 4.382023709293217e+00 7.70939e-13 2.86873e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 5.631939908946289e+00 5.631939908940303e+00 5.98632e-12 6.11919e-11 2 -5.805870883087372e+00 -5.805870883101456e+00 1.40847e-11 6.65885e-11 3 -7.369360550258290e-01 -7.369360550281147e-01 2.28562e-12 1.06710e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.129212181224277e+01 -1.129212181223177e+01 1.09992e-11 4.06626e-11 2 -4.349043661610372e+00 -4.349043661600813e+00 9.55858e-12 2.02141e-11 3 2.461193048761925e+00 2.461193048760198e+00 1.72662e-12 6.37965e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 1.486794344839239e+00 1.486794344838051e+00 1.18838e-12 5.42455e-12 2 1.040136498180873e+01 1.040136498176520e+01 4.35261e-11 2.77959e-10 3 3.581219338646574e+00 3.581219338671998e+00 2.54246e-11 1.20246e-09 * ----------------------------------------------------------------------------------------------------- 5 C 1 -3.618316392161086e+00 -3.618316392147778e+00 1.33085e-11 1.45293e-11 2 5.329254211187640e+00 5.329254211189009e+00 1.36957e-12 9.22045e-11 3 4.893005356535558e+00 4.893005356538937e+00 3.37863e-12 4.77263e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -1.817064413268499e+00 -1.817064413266304e+00 2.19469e-12 8.44491e-11 2 -1.120612505658641e+01 -1.120612505657956e+01 6.84430e-12 1.00092e-10 3 3.955324276385082e+00 3.955324276382015e+00 3.06732e-12 5.14029e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -4.749215126811723e+00 -4.749215126808682e+00 3.04112e-12 6.18732e-11 2 8.853336778116869e+00 8.853336778115990e+00 8.79297e-13 1.59748e-11 3 -2.653398172665746e+00 -2.653398172666385e+00 6.39044e-13 1.18579e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -7.137170314814890e+00 -7.137170314828999e+00 1.41087e-11 5.86358e-11 2 -8.376696753538397e+00 -8.376696753529814e+00 8.58336e-12 2.29949e-11 3 -2.060062020975542e+00 -2.060062020963571e+00 1.19709e-11 3.81841e-11 ----------------------------------------------------------------------------------------------------- 9 C 1 1.645703050240017e+00 1.645703050241755e+00 1.73750e-12 1.36363e-10 2 5.794462475696990e+00 5.794462475692885e+00 4.10516e-12 1.47898e-10 3 -6.879501792054467e-01 -6.879501792091940e-01 3.74734e-12 1.18133e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -4.560300837138079e+00 -4.560300837140614e+00 2.53575e-12 7.89946e-11 2 -1.055198451706254e+00 -1.055198451711309e+00 5.05462e-12 1.11128e-10 3 -1.453747541401855e+00 -1.453747541399940e+00 1.91447e-12 1.81948e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -6.679460298515840e+00 -6.679460298518081e+00 2.24087e-12 3.73968e-11 2 -1.648799217148839e+00 -1.648799217143564e+00 5.27489e-12 1.52830e-09 * 3 1.364071133764747e+00 1.364071133753726e+00 1.10212e-11 7.55576e-11 ----------------------------------------------------------------------------------------------------- 12 C 1 1.342378912916208e+01 1.342378912918905e+01 2.69633e-11 9.63105e-11 2 1.009512288700069e-01 1.009512288694015e-01 6.05377e-13 5.63020e-11 3 1.116974196716297e+01 1.116974196715850e+01 4.46398e-12 2.78426e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 8.898522327788932e+00 8.898522327796053e+00 7.12141e-12 1.30722e-10 2 8.645148753488805e+00 8.645148753534079e+00 4.52740e-11 2.49329e-10 3 -5.609145072010278e+00 -5.609145072037567e+00 2.72893e-11 1.13845e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 -2.806655744863336e+00 -2.806655744854145e+00 9.19087e-12 4.67288e-11 2 -3.729094621446973e+00 -3.729094621428320e+00 1.86535e-11 5.00169e-11 3 -7.351439579366124e+00 -7.351439579364656e+00 1.46816e-12 3.47646e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 9.454253014574849e+00 9.454253014582411e+00 7.56195e-12 1.86283e-10 2 2.572690025299458e+00 2.572690025293323e+00 6.13554e-12 2.98619e-10 3 5.722369288792661e-01 5.722369288363135e-01 4.29526e-11 2.61334e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -1.327330951147289e+01 -1.327330951145735e+01 1.55431e-11 3.92895e-11 2 4.883154893358357e+00 4.883154893356651e+00 1.70619e-12 9.83631e-11 3 3.391768520095075e+00 3.391768520117037e+00 2.19620e-11 1.28912e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 1.034823787768621e+01 1.034823787767391e+01 1.23030e-11 9.52010e-05 * 2 -1.200098605281027e+00 -1.200098605282910e+00 1.88249e-12 1.25950e-10 3 -6.790946163201490e+00 -6.790946163209711e+00 8.22098e-12 3.64562e-11 ----------------------------------------------------------------------------------------------------- 18 C 1 -4.375570925585021e-01 -4.375570925402893e-01 1.82128e-11 1.08391e-04 * 2 -9.524459004030738e-01 -9.524459004239492e-01 2.08754e-11 4.82012e-11 3 -7.857919617991429e+00 -7.857919617993282e+00 1.85274e-12 9.59091e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 4.880204476468618e+00 4.880204476469183e+00 5.64881e-13 1.16317e-10 2 -8.957650743682947e+00 -8.957650743681059e+00 1.88827e-12 1.66347e-10 3 4.634727977212822e+00 4.634727977213462e+00 6.39488e-13 3.34310e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 -7.582201302726884e+00 -7.582201302718927e+00 7.95719e-12 4.77662e-11 2 -1.449688618354579e+00 -1.449688618327179e+00 2.73994e-11 5.80278e-11 3 6.034132450341417e+00 6.034132450342347e+00 9.29923e-13 4.24789e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 3.504546392845614e+00 3.504546392858055e+00 1.24412e-11 8.23901e-11 2 -9.893499285714347e+00 -9.893499285723369e+00 9.02212e-12 6.85834e-11 3 -1.070542357677789e+01 -1.070542357680197e+01 2.40838e-11 1.60146e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 6.710822448809858e+00 6.710822448813543e+00 3.68505e-12 1.46107e-10 2 -3.636626102005348e+00 -3.636626101999672e+00 5.67590e-12 5.56795e-11 3 7.052902307368006e+00 7.052902307358808e+00 9.19798e-12 1.65112e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.659747972106260e+00 -1.659747972105449e+00 8.10241e-13 3.68203e-11 2 4.031526074635491e+00 4.031526074636241e+00 7.49623e-13 4.08429e-11 3 -3.879571073018226e+00 -3.879571073015956e+00 2.27018e-12 6.31228e-12 ----------------------------------------------------------------------------------------------------- 24 C 1 4.946698667142559e+00 4.946698667159790e+00 1.72307e-11 3.61844e-11 2 4.374124769748746e+00 4.374124769744199e+00 4.54659e-12 3.27791e-11 3 1.194140559933574e+01 1.194140559935395e+01 1.82112e-11 1.01888e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 -4.557949061065440e+00 -4.557949061073268e+00 7.82840e-12 5.93205e-11 2 1.289876480210198e+00 1.289876480213224e+00 3.02580e-12 1.46798e-10 3 -1.116497889361432e+01 -1.116497889361974e+01 5.41434e-12 2.52243e-11 ----------------------------------------------------------------------------------------------------- 26 C 1 -1.521194606594021e+01 -1.521194606591357e+01 2.66329e-11 2.14289e-10 2 -5.306029800885173e-01 -5.306029800870146e-01 1.50269e-12 1.03978e-10 3 -4.813341597029045e+00 -4.813341597033345e+00 4.29967e-12 3.35740e-11 ----------------------------------------------------------------------------------------------------- 27 C 1 6.903726911693112e+00 6.903726911691136e+00 1.97620e-12 2.21165e-11 2 7.398374088104559e+00 7.398374088103240e+00 1.31894e-12 2.42384e-10 3 -5.442786612838482e-01 -5.442786612923444e-01 8.49620e-12 1.36225e-11 ----------------------------------------------------------------------------------------------------- 28 C 1 6.287367994385855e+00 6.287367994383464e+00 2.39098e-12 3.51950e-11 2 7.876752503681078e-01 7.876752503673963e-01 7.11542e-13 1.47927e-10 3 -6.891649583167505e+00 -6.891649583148169e+00 1.93356e-11 1.30715e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 -3.750735983667730e+00 -3.750735983657683e+00 1.00471e-11 1.92685e-10 2 -4.445827689526675e+00 -4.445827689529688e+00 3.01270e-12 5.90425e-11 3 4.144847818163647e+00 4.144847818150524e+00 1.31228e-11 1.54969e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 4.943509944336505e+00 4.943509944338494e+00 1.98952e-12 2.79394e-11 2 6.833487639968902e-01 6.833487639970149e-01 1.24789e-13 5.51522e-11 3 2.001087217550862e+00 2.001087217551117e+00 2.55351e-13 2.95599e-11 ----------------------------------------------------------------------------------------------------- 31 C 1 -6.259594891695051e+00 -6.259594891693391e+00 1.66001e-12 7.43787e-11 2 4.352015195359586e+00 4.352015195388131e+00 2.85452e-11 1.11428e-10 3 1.253891342524605e+00 1.253891342526058e+00 1.45239e-12 5.16720e-12 ----------------------------------------------------------------------------------------------------- 32 C 1 1.083685403677836e+00 1.083685403680441e+00 2.60503e-12 2.53704e-11 2 -3.213518538418083e+00 -3.213518538415066e+00 3.01714e-12 4.94191e-11 3 3.672087947123157e-01 3.672087947066948e-01 5.62095e-12 2.59620e-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 = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 7.50609e-11 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 = N | a0 = 2.093184471130371 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 1.502897564998695e+00 1.502897564997869e+00 8.26006e-13 3.68594e-12 2 5.774074404529400e-01 5.774074404497439e-01 3.19611e-12 1.91575e-11 3 1.091864002664709e+00 1.091864002664309e+00 3.99680e-13 1.15525e-11 ----------------------------------------------------------------------------------------------------- 2 N 1 -4.371206598330161e-01 -4.371206598356163e-01 2.60020e-12 1.87178e-12 2 -3.526426444945002e-01 -3.526426444838543e-01 1.06459e-11 2.24153e-11 3 9.184163207329044e-01 9.184163207329982e-01 9.38138e-14 3.16225e-12 ----------------------------------------------------------------------------------------------------- 3 N 1 -3.704992296523295e-01 -3.704992296521448e-01 1.84686e-13 3.69785e-11 2 -5.748272254698735e-01 -5.748272254677895e-01 2.08400e-12 1.42868e-11 3 -5.598393694041081e-01 -5.598393694048369e-01 7.28861e-13 7.59903e-12 ----------------------------------------------------------------------------------------------------- 4 N 1 -1.841349590256613e+00 -1.841349590258323e+00 1.70997e-12 9.68010e-11 2 -4.344182702558365e-01 -4.344182702548212e-01 1.01530e-12 2.70807e-11 3 -4.079739798856350e-01 -4.079739798903310e-01 4.69602e-12 1.44342e-11 ----------------------------------------------------------------------------------------------------- 5 N 1 -1.443445692441435e-01 -1.443445692445834e-01 4.39926e-13 9.07352e-12 2 9.400072323832334e-02 9.400072323893638e-02 6.13037e-13 5.10118e-10 * 3 1.283114944492057e+00 1.283114944493792e+00 1.73506e-12 9.30278e-12 ----------------------------------------------------------------------------------------------------- 6 N 1 -1.307114424918055e+00 -1.307114424916068e+00 1.98708e-12 3.68727e-12 2 -5.151154838591804e-01 -5.151154838588453e-01 3.35065e-13 4.48520e-11 3 1.122388926512056e+00 1.122388926509282e+00 2.77423e-12 5.65947e-12 ----------------------------------------------------------------------------------------------------- 7 N 1 -6.583369894895559e-01 -6.583369894886870e-01 8.68861e-13 1.32418e-10 2 -6.998101110285321e-02 -6.998101109971215e-02 3.14106e-12 8.93483e-11 3 2.349401527404879e-01 2.349401527378111e-01 2.67680e-12 1.17324e-11 ----------------------------------------------------------------------------------------------------- 8 N 1 1.478670148387790e+00 1.478670148387792e+00 1.11022e-15 4.72273e-11 2 -6.215110864099090e-01 -6.215110864087717e-01 1.13731e-12 1.90331e-11 3 -1.494925039449354e-01 -1.494925039433411e-01 1.59428e-12 3.48244e-12 ----------------------------------------------------------------------------------------------------- 9 N 1 5.207796964729914e-01 5.207796964823490e-01 9.35763e-12 5.44580e-11 2 5.944158140562811e-01 5.944158140548990e-01 1.38212e-12 5.04161e-11 3 1.459206245653864e+00 1.459206245652834e+00 1.02984e-12 1.28839e-11 ----------------------------------------------------------------------------------------------------- 10 N 1 -4.937711868420606e-02 -4.937711868613442e-02 1.92837e-12 1.62224e-11 2 -1.164633376764191e+00 -1.164633376762354e+00 1.83653e-12 7.31704e-12 3 8.372677423257917e-01 8.372677423243962e-01 1.39555e-12 9.37661e-12 ----------------------------------------------------------------------------------------------------- 11 N 1 -1.411545804824438e+00 -1.411545804825964e+00 1.52545e-12 2.86966e-11 2 2.191804136040802e+00 2.191804136036426e+00 4.37561e-12 6.50879e-11 3 -2.638383378392516e+00 -2.638383378400111e+00 7.59481e-12 7.40648e-11 ----------------------------------------------------------------------------------------------------- 12 N 1 1.465176364987664e+00 1.465176364987405e+00 2.59126e-13 9.35119e-12 2 -1.317447670961643e+00 -1.317447670962077e+00 4.34319e-13 4.38716e-12 3 -1.638409676041062e-01 -1.638409676024441e-01 1.66209e-12 5.60857e-12 ----------------------------------------------------------------------------------------------------- 13 N 1 1.396995700832485e+00 1.396995700824697e+00 7.78844e-12 4.94556e-11 2 1.061931843042588e+00 1.061931843042430e+00 1.57874e-13 1.08882e-10 3 1.205598844307364e+00 1.205598844308535e+00 1.17106e-12 4.31388e-12 ----------------------------------------------------------------------------------------------------- 14 N 1 -1.280414565494704e+00 -1.280414565499954e+00 5.24936e-12 8.07887e-11 2 -2.442502078806200e-01 -2.442502078784122e-01 2.20773e-12 4.70043e-11 3 1.255688652935264e+00 1.255688652933392e+00 1.87184e-12 4.97578e-11 ----------------------------------------------------------------------------------------------------- 15 N 1 1.379785171207131e+00 1.379785171209967e+00 2.83573e-12 2.16387e-11 2 1.860356550611837e+00 1.860356550614272e+00 2.43494e-12 8.70504e-11 3 -5.848712585016410e-01 -5.848712585003282e-01 1.31284e-12 3.62153e-11 ----------------------------------------------------------------------------------------------------- 16 N 1 -7.976222585057599e-01 -7.976222585073633e-01 1.60350e-12 1.30450e-11 2 -1.204901062798455e+00 -1.204901062798790e+00 3.35065e-13 7.95763e-12 3 -5.418679214637274e-01 -5.418679214653374e-01 1.60993e-12 7.63656e-12 ----------------------------------------------------------------------------------------------------- 17 N 1 -7.200331054294123e-01 -7.200331054269726e-01 2.43972e-12 1.81806e-11 2 9.655409251360729e-01 9.655409251381726e-01 2.09965e-12 5.77894e-11 3 4.677685359119551e-01 4.677685359100495e-01 1.90553e-12 2.49500e-12 ----------------------------------------------------------------------------------------------------- 18 N 1 7.399200440417719e-01 7.399200440400177e-01 1.75426e-12 1.13556e-11 2 2.530762886017505e-01 2.530762886019865e-01 2.35978e-13 1.33794e-11 3 4.294882727666392e-01 4.294882727686422e-01 2.00295e-12 1.57706e-11 ----------------------------------------------------------------------------------------------------- 19 N 1 -1.022368762243878e+00 -1.022368762242286e+00 1.59206e-12 1.16029e-11 2 2.416581624644720e-01 2.416581624696698e-01 5.19787e-12 2.69002e-11 3 -1.228994995329654e+00 -1.228994995327205e+00 2.44915e-12 1.22111e-11 ----------------------------------------------------------------------------------------------------- 20 N 1 1.540741694727687e+00 1.540741694727404e+00 2.83329e-13 9.42912e-12 2 -4.568822027169993e-01 -4.568822027205525e-01 3.55327e-12 6.55820e-11 3 -1.016175215368889e+00 -1.016175215370009e+00 1.12022e-12 6.63825e-12 ----------------------------------------------------------------------------------------------------- 21 N 1 1.626874501298393e+00 1.626874501300589e+00 2.19624e-12 5.72806e-11 2 8.505296694932584e-01 8.505296694913760e-01 1.88238e-12 2.70444e-11 3 -4.322079337083367e-02 -4.322079337039541e-02 4.38261e-13 5.56548e-12 ----------------------------------------------------------------------------------------------------- 22 N 1 -1.266722651127570e+00 -1.266722651128436e+00 8.65974e-13 3.87357e-12 2 -4.409358671572455e-01 -4.409358671580450e-01 7.99472e-13 1.54754e-11 3 1.216663981148084e-01 1.216663981142179e-01 5.90486e-13 2.04722e-11 ----------------------------------------------------------------------------------------------------- 23 N 1 -1.959294154360665e-01 -1.959294154402845e-01 4.21799e-12 4.95138e-11 2 1.221679971671062e+00 1.221679971670693e+00 3.69038e-13 3.47922e-12 3 -1.305804535855722e+00 -1.305804535855256e+00 4.66294e-13 8.93086e-12 ----------------------------------------------------------------------------------------------------- 24 N 1 2.267172115047281e-01 2.267172115044939e-01 2.34257e-13 1.00643e-11 2 -1.217538256464329e+00 -1.217538256470496e+00 6.16684e-12 3.78293e-11 3 -1.124274864527716e+00 -1.124274864526164e+00 1.55143e-12 4.29656e-12 ----------------------------------------------------------------------------------------------------- 25 N 1 -7.561503770175346e-01 -7.561503770201943e-01 2.65965e-12 8.77420e-12 2 -1.189170867373072e-01 -1.189170867372379e-01 6.92640e-14 9.03949e-11 3 5.778076667321265e-01 5.778076667282012e-01 3.92530e-12 8.06610e-12 ----------------------------------------------------------------------------------------------------- 26 N 1 -1.258919211526786e+00 -1.258919211528383e+00 1.59650e-12 2.74847e-12 2 -4.484102129112449e-01 -4.484102129095833e-01 1.66156e-12 1.12307e-11 3 2.640694186621129e-01 2.640694186618021e-01 3.10807e-13 5.73996e-12 ----------------------------------------------------------------------------------------------------- 27 N 1 -2.067761321079815e-01 -2.067761321103620e-01 2.38051e-12 1.38801e-10 2 1.118645753374049e+00 1.118645753373607e+00 4.41425e-13 2.96736e-11 3 6.023945195701608e-01 6.023945195697602e-01 4.00568e-13 3.59222e-10 * ----------------------------------------------------------------------------------------------------- 28 N 1 4.599115412356624e-01 4.599115412344864e-01 1.17600e-12 2.17294e-11 2 -9.577828329003976e-01 -9.577828328983745e-01 2.02305e-12 4.04529e-11 3 -8.606847800940592e-01 -8.606847800922123e-01 1.84697e-12 1.43834e-11 ----------------------------------------------------------------------------------------------------- 29 N 1 5.542790404347950e-01 5.542790404353296e-01 5.34572e-13 4.23894e-12 2 4.231622065238032e-01 4.231622065267711e-01 2.96790e-12 9.98784e-12 3 9.289248023435933e-01 9.289248023430358e-01 5.57554e-13 1.11952e-11 ----------------------------------------------------------------------------------------------------- 30 N 1 1.051385059058596e+00 1.051385059057064e+00 1.53211e-12 1.66760e-10 * 2 -1.000234636268968e+00 -1.000234636267364e+00 1.60361e-12 6.25722e-12 3 5.182857940998875e-01 5.182857940993739e-01 5.13589e-13 5.43898e-12 ----------------------------------------------------------------------------------------------------- 31 N 1 -9.196787939607891e-01 -9.196787939599597e-01 8.29448e-13 4.20008e-11 2 -1.921879693917519e-01 -1.921879693946374e-01 2.88550e-12 7.42853e-12 3 -1.258847377258067e+00 -1.258847377258309e+00 2.42473e-13 5.38924e-12 ----------------------------------------------------------------------------------------------------- 32 N 1 7.001699205644575e-01 7.001699205527060e-01 1.17515e-11 6.56797e-11 2 -1.215923801619612e-01 -1.215923801634191e-01 1.45789e-12 7.56501e-11 3 -1.434619299564184e+00 -1.434619299561585e+00 2.59859e-12 1.23486e-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 = 7, direction = 2: |F_model - F_numer| error = ----------------------- = 4.48844e-11 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 = B C N | a0 = 2.6998007413902085 | (Configuration in file "config-BCN.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 B 1 -3.220155347710781e+00 -3.220155347684833e+00 2.59486e-11 4.42350e-10 2 -7.446505276592335e-01 -7.446505276792149e-01 1.99815e-11 5.09045e-11 3 -5.924229593406209e+00 -5.924229593141057e+00 2.65152e-10 1.14293e-09 * ----------------------------------------------------------------------------------------------------- 2 B 1 -4.912531637158760e-01 -4.912531637588509e-01 4.29748e-11 5.01126e-10 2 -2.719979141324280e+00 -2.719979141353332e+00 2.90514e-11 5.52966e-10 3 -4.125085992156321e+00 -4.125085992147768e+00 8.55316e-12 4.58114e-11 ----------------------------------------------------------------------------------------------------- 3 B 1 1.041680990005578e+01 1.041680990006195e+01 6.17106e-12 2.69136e-11 2 -4.991017221332908e+00 -4.991017221316631e+00 1.62768e-11 5.14051e-11 3 -1.665514961705309e+00 -1.665514961705287e+00 2.15383e-14 9.60209e-08 * ----------------------------------------------------------------------------------------------------- 4 C 1 -7.974711943903592e+00 -7.974711943953606e+00 5.00142e-11 9.08688e-10 2 3.524111813147552e+00 3.524111813100843e+00 4.67093e-11 4.68697e-10 3 5.153463538672273e+00 5.153463538700190e+00 2.79163e-11 9.56710e-10 ----------------------------------------------------------------------------------------------------- 5 N 1 -3.670458965390526e+00 -3.670458965391243e+00 7.17204e-13 1.43414e-11 2 -1.056708054737452e+01 -1.056708054744481e+01 7.02958e-11 6.87823e-11 3 3.622462503291421e+00 3.622462503290703e+00 7.17648e-13 3.96616e-12 ----------------------------------------------------------------------------------------------------- 6 N 1 1.029762902452794e+01 1.029762902452908e+01 1.14575e-12 4.60165e-11 2 -4.187522723253884e+00 -4.187522723255057e+00 1.17328e-12 3.93447e-10 3 2.108262414038638e+01 2.108262414043055e+01 4.41709e-11 1.65297e-10 ----------------------------------------------------------------------------------------------------- 7 B 1 -8.124099400942203e+00 -8.124099400944027e+00 1.82432e-12 1.14797e-10 2 1.958806972351976e+01 1.958806972355688e+01 3.71259e-11 2.88658e-10 3 -2.041296208608385e+01 -2.041296208612467e+01 4.08242e-11 2.21899e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 1.411362899062503e+00 1.411362899053403e+00 9.10028e-12 1.01977e-10 2 7.812492100871121e+00 7.812492100840817e+00 3.03038e-11 6.02931e-11 3 -1.138723352479412e+01 -1.138723352476409e+01 3.00346e-11 3.79400e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 -4.090480714808369e+00 -4.090480714811739e+00 3.36975e-12 4.36849e-09 * 2 -3.708885389627809e+00 -3.708885389621010e+00 6.79856e-12 1.44165e-11 3 -1.264914189324224e+01 -1.264914189324398e+01 1.73905e-12 1.35755e-10 ----------------------------------------------------------------------------------------------------- 10 B 1 1.361018187360774e+00 1.361018187364058e+00 3.28404e-12 1.30190e-10 2 1.017216589712649e+00 1.017216589723939e+00 1.12905e-11 5.08525e-08 * 3 -3.541304378408629e+00 -3.541304378396204e+00 1.24247e-11 1.20561e-06 * ----------------------------------------------------------------------------------------------------- 11 B 1 -3.870852816017997e-02 -3.870852788579508e-02 2.74385e-10 5.37860e-09 * 2 -1.104434384605645e+00 -1.104434384578481e+00 2.71643e-11 1.60409e-10 3 5.158563051292039e+00 5.158563051269415e+00 2.26246e-11 4.46780e-10 ----------------------------------------------------------------------------------------------------- 12 B 1 -4.357060133403272e+00 -4.357060133406384e+00 3.11218e-12 4.08420e-11 2 2.690065241390154e+00 2.690065241388603e+00 1.55120e-12 5.64132e-07 * 3 1.269021462954150e+01 1.269021462955555e+01 1.40528e-11 6.22240e-11 ----------------------------------------------------------------------------------------------------- 13 B 1 3.039260569595723e+00 3.039260569640298e+00 4.45746e-11 3.33296e-10 2 -4.053562851750778e+00 -4.053562851674278e+00 7.64997e-11 9.03404e-10 3 -6.394878269668826e+00 -6.394878269592188e+00 7.66383e-11 8.64663e-10 ----------------------------------------------------------------------------------------------------- 14 B 1 -3.816121057186259e+00 -3.816121057166348e+00 1.99116e-11 2.83777e-10 2 -9.213459678269545e-01 -9.213459678146343e-01 1.23203e-11 5.92159e-11 3 6.936866188819178e+00 6.936866188871795e+00 5.26166e-11 2.99817e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 8.653472011681018e-01 8.653472011701543e-01 2.05247e-12 4.48960e-11 2 -7.281030005188589e+00 -7.281030005189439e+00 8.50875e-13 6.37916e-11 3 -2.213900699936524e+00 -2.213900699928552e+00 7.97229e-12 2.27316e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 5.346737708822653e+00 5.346737708740916e+00 8.17373e-11 3.15615e-10 2 7.183322179224151e+00 7.183322179161156e+00 6.29949e-11 2.33431e-11 3 2.359961877588448e+00 2.359961877671018e+00 8.25700e-11 6.20864e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 3.170270907771534e+00 3.170270907765000e+00 6.53344e-12 8.07354e-11 2 6.545908027191404e-01 6.545908027115767e-01 7.56373e-12 5.81524e-12 3 2.073818094746234e+01 2.073818094747473e+01 1.23883e-11 1.56405e-10 ----------------------------------------------------------------------------------------------------- 18 N 1 -1.008961414998950e+01 -1.008961414998961e+01 1.08358e-13 3.08173e-10 2 1.090495480308270e+01 1.090495480308589e+01 3.18856e-12 2.83831e-05 * 3 -3.296449187221437e+00 -3.296449187223889e+00 2.45182e-12 1.44950e-10 ----------------------------------------------------------------------------------------------------- 19 N 1 -1.396137651250748e+00 -1.396137651252627e+00 1.87961e-12 5.09150e-11 2 4.943586608149382e-01 4.943586608072311e-01 7.70711e-12 7.59996e-11 3 -1.579991907219152e+01 -1.579991907219419e+01 2.67697e-12 9.07807e-11 ----------------------------------------------------------------------------------------------------- 20 N 1 1.359054135444987e+00 1.359054135446820e+00 1.83231e-12 9.65072e-12 2 -2.196366420936533e+00 -2.196366420941378e+00 4.84457e-12 4.00138e-11 3 -3.841595684772468e+00 -3.841595684771174e+00 1.29363e-12 1.26541e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 -8.667475426156374e+00 -8.667475426169355e+00 1.29816e-11 2.39348e-10 2 -1.232232275646223e+01 -1.232232275646021e+01 2.01794e-12 1.49312e-10 3 1.005020475021546e+01 1.005020475022351e+01 8.04512e-12 5.89147e-11 ----------------------------------------------------------------------------------------------------- 22 B 1 5.321247336495933e+00 5.321247336498891e+00 2.95852e-12 6.08136e-11 2 -1.159848795880227e+00 -1.159848795879549e+00 6.78124e-13 4.37511e-08 * 3 -3.131109442405414e+00 -3.131109442405685e+00 2.70894e-13 8.87779e-11 ----------------------------------------------------------------------------------------------------- 23 N 1 -1.568054665120256e-01 -1.568054665137523e-01 1.72670e-12 7.73542e-12 2 5.924934082173501e-01 5.924934082190652e-01 1.71507e-12 1.40512e-11 3 -7.778375773630384e-01 -7.778375773622289e-01 8.09464e-13 8.88001e-12 ----------------------------------------------------------------------------------------------------- 24 C 1 -2.894911015944663e+00 -2.894911015937212e+00 7.45093e-12 1.11853e-10 2 -1.589076195745566e+00 -1.589076195752024e+00 6.45795e-12 2.93341e-11 3 7.164555995171106e+00 7.164555995166747e+00 4.35918e-12 1.76774e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 6.735830472070070e+00 6.735830472069268e+00 8.02025e-13 5.15969e-11 2 -6.418690395286169e+00 -6.418690395297411e+00 1.12417e-11 2.13554e-11 3 -1.851890685355587e+00 -1.851890685353738e+00 1.84941e-12 9.70677e-11 ----------------------------------------------------------------------------------------------------- 26 C 1 2.114742151267559e-01 2.114742151197544e-01 7.00143e-12 1.25172e-10 2 1.846942160217929e+00 1.846942160222000e+00 4.07185e-12 1.24192e-10 3 -6.747800844278724e+00 -6.747800844273488e+00 5.23581e-12 1.74149e-10 ----------------------------------------------------------------------------------------------------- 27 N 1 -1.109668914505072e+00 -1.109668914503767e+00 1.30451e-12 1.41255e-10 2 1.944987012787976e+00 1.944987012783624e+00 4.35207e-12 1.59757e-10 3 1.944770927688857e+00 1.944770927698062e+00 9.20597e-12 3.14913e-11 ----------------------------------------------------------------------------------------------------- 28 C 1 1.246621356421813e+00 1.246621356417792e+00 4.02123e-12 2.16993e-11 2 -3.034042144157628e+00 -3.034042144158841e+00 1.21236e-12 5.47136e-11 3 -1.351633275314907e+00 -1.351633275316494e+00 1.58717e-12 7.76395e-11 ----------------------------------------------------------------------------------------------------- 29 N 1 2.861885003357062e+00 2.861885003360277e+00 3.21476e-12 2.02428e-10 2 1.348017003115687e+00 1.348017003120945e+00 5.25802e-12 2.42940e-10 3 3.499981889766375e+00 3.499981889741347e+00 2.50280e-11 5.99134e-11 ----------------------------------------------------------------------------------------------------- 30 B 1 -2.550039337661850e+00 -2.550039337650257e+00 1.15934e-11 4.47500e-11 2 -1.006077972229831e+01 -1.006077972227099e+01 2.73168e-11 5.60298e-11 3 1.117338411281952e+01 1.117338411282348e+01 3.95239e-12 1.47059e-10 ----------------------------------------------------------------------------------------------------- 31 N 1 4.568058773046342e+00 4.568058773038617e+00 7.72538e-12 4.37055e-11 2 1.841997153144241e+01 1.841997153140576e+01 3.66569e-11 1.95154e-10 3 -8.954223283067696e+00 -8.954223283073176e+00 5.48006e-12 1.20117e-11 ----------------------------------------------------------------------------------------------------- 32 N 1 4.435093526913315e+00 4.435093526910822e+00 2.49312e-12 1.21650e-10 2 -9.609578395522398e-01 -9.609578395523901e-01 1.50324e-13 6.57630e-12 3 2.491475898657926e+00 2.491475898658655e+00 7.29194e-13 3.12657e-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 = 2, direction = 1: |F_model - F_numer| error = ----------------------- = 8.74800e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.23916e-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 2.23916e-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.