!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_ADP_TseplyaevStarikova_2016_UN__SM_474015477315_000 Supported species : N U 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 = N | a0 = 3.1637516021728516 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 2.162695076271636e+00 2.162695075720607e+00 5.51029e-10 1.28474e-09 2 4.241165181327635e+00 4.241165181333935e+00 6.29985e-12 2.33526e-09 3 5.692011364597136e+00 5.692011364417525e+00 1.79611e-10 1.78170e-09 ----------------------------------------------------------------------------------------------------- 2 N 1 -6.952071386179773e+00 -6.952071386741912e+00 5.62140e-10 7.64161e-09 2 3.385575132488624e+00 3.385575134934841e+00 2.44622e-09 8.10280e-09 3 -7.212373340089896e-01 -7.212373341063570e-01 9.73674e-11 9.20761e-10 ----------------------------------------------------------------------------------------------------- 3 N 1 -3.295484031906790e+00 -3.295484030486350e+00 1.42044e-09 8.10972e-09 2 1.766211699519170e+00 1.766211703706342e+00 4.18717e-09 3.65342e-09 3 -3.244512714727774e+00 -3.244512715004168e+00 2.76394e-10 6.62946e-09 ----------------------------------------------------------------------------------------------------- 4 N 1 1.889853808850461e+00 1.889853807329124e+00 1.52134e-09 1.44092e-09 2 -5.099903076977793e+00 -5.099903076872496e+00 1.05297e-10 6.59311e-08 * 3 -3.761250852224768e+00 -3.761250851711518e+00 5.13250e-10 7.98007e-08 * ----------------------------------------------------------------------------------------------------- 5 N 1 3.173222679935217e+00 3.173222680679203e+00 7.43986e-10 3.68440e-09 2 -4.521464377007971e+00 -4.521464382106669e+00 5.09870e-09 1.08367e-08 3 2.815098324191604e+00 2.815098322998026e+00 1.19358e-09 2.80128e-09 ----------------------------------------------------------------------------------------------------- 6 N 1 -1.202344013763790e+00 -1.202344013861112e+00 9.73222e-11 4.11122e-09 2 -2.293398900349447e+00 -2.293398899992357e+00 3.57090e-10 1.48793e-09 3 2.233920748136877e+00 2.233920748177855e+00 4.09783e-11 3.24996e-09 ----------------------------------------------------------------------------------------------------- 7 N 1 -4.250704450036382e+00 -4.250704458361158e+00 8.32478e-09 8.01462e-09 2 -7.485602321503615e+00 -7.485602328912470e+00 7.40885e-09 2.35497e-08 3 -9.054098807829021e+00 -9.054098806778772e+00 1.05025e-09 2.41497e-09 ----------------------------------------------------------------------------------------------------- 8 N 1 -1.430022510526122e+00 -1.430022506884658e+00 3.64146e-09 1.18658e-08 2 -1.453250616759643e+01 -1.453250617101703e+01 3.42060e-09 2.32826e-08 3 3.716577405639588e+00 3.716577407591945e+00 1.95236e-09 3.73706e-09 ----------------------------------------------------------------------------------------------------- 9 N 1 2.926794792453443e+00 2.926794792310834e+00 1.42608e-10 1.06752e-08 2 2.547687110134336e+00 2.547687113166343e+00 3.03201e-09 8.94362e-09 3 4.637409697203002e+00 4.637409697728385e+00 5.25383e-10 1.69967e-09 ----------------------------------------------------------------------------------------------------- 10 N 1 -3.775415635735763e+00 -3.775415635497356e+00 2.38407e-10 4.91015e-09 2 -3.083259062687419e+00 -3.083259062447162e+00 2.40257e-10 2.99155e-09 3 2.734155983639317e+00 2.734155982425206e+00 1.21411e-09 3.24092e-09 ----------------------------------------------------------------------------------------------------- 11 N 1 -1.270591921930733e+01 -1.270591921979502e+01 4.87686e-10 4.62438e-09 2 -2.869772554115062e+00 -2.869772554521200e+00 4.06139e-10 6.55448e-10 3 -4.688146947180068e+00 -4.688146946928874e+00 2.51195e-10 2.34130e-09 ----------------------------------------------------------------------------------------------------- 12 N 1 2.493900006768582e+00 2.493900006870923e+00 1.02340e-10 1.49728e-09 2 -3.510431413947518e+00 -3.510431413640825e+00 3.06693e-10 9.27492e-09 3 -3.879665544437346e+00 -3.879665541433395e+00 3.00395e-09 5.21909e-09 ----------------------------------------------------------------------------------------------------- 13 N 1 -6.401695732288227e+00 -6.401695732251479e+00 3.67475e-11 1.38340e-09 2 6.715211039690292e+00 6.715211040252987e+00 5.62695e-10 5.00147e-09 3 -2.045673540345177e+01 -2.045673540316000e+01 2.91770e-10 3.12999e-09 ----------------------------------------------------------------------------------------------------- 14 N 1 -7.240735104066831e-01 -7.240735104105466e-01 3.86347e-12 3.90389e-09 2 -2.126949502968495e+00 -2.126949502829816e+00 1.38680e-10 1.02262e-09 3 1.087031013399106e+00 1.087031013572595e+00 1.73489e-10 1.96319e-08 ----------------------------------------------------------------------------------------------------- 15 N 1 1.734813969430804e+01 1.734813969393597e+01 3.72069e-10 5.60370e-09 2 6.842493253033362e+00 6.842493252763674e+00 2.69687e-10 2.90400e-09 3 7.230199655303450e+00 7.230199654357324e+00 9.46126e-10 2.26250e-08 ----------------------------------------------------------------------------------------------------- 16 N 1 4.307264778282778e+00 4.307264779442493e+00 1.15971e-09 8.81499e-09 2 1.515828915809530e+01 1.515828915630268e+01 1.79262e-09 1.49449e-09 3 -5.798391303605896e+00 -5.798391302408574e+00 1.19732e-09 2.56343e-09 ----------------------------------------------------------------------------------------------------- 17 N 1 5.648076926987304e+00 5.648076927088042e+00 1.00737e-10 2.41067e-09 2 4.005938370259804e+00 4.005938370535030e+00 2.75226e-10 3.56374e-09 3 2.357181406951188e+00 2.357181406956080e+00 4.89120e-12 7.17858e-10 ----------------------------------------------------------------------------------------------------- 18 N 1 -1.602066028888651e+00 -1.602066028941284e+00 5.26332e-11 1.67157e-09 2 -4.835087924749260e+00 -4.835087926132807e+00 1.38355e-09 6.42016e-09 3 2.231378178710996e+00 2.231378180571846e+00 1.86085e-09 5.70470e-09 ----------------------------------------------------------------------------------------------------- 19 N 1 -2.895161488018184e+00 -2.895161488535130e+00 5.16946e-10 2.23199e-09 2 5.937451527151127e+00 5.937451526654771e+00 4.96357e-10 3.92225e-09 3 -1.571377987857557e+00 -1.571377986496023e+00 1.36153e-09 8.77467e-09 ----------------------------------------------------------------------------------------------------- 20 N 1 2.526661730043602e+00 2.526661731809041e+00 1.76544e-09 1.79802e-09 2 -5.920687162523295e+00 -5.920687160071896e+00 2.45140e-09 4.59363e-09 3 -4.109066472316371e+00 -4.109066471436059e+00 8.80312e-10 6.29688e-09 ----------------------------------------------------------------------------------------------------- 21 N 1 4.043520822842455e+00 4.043520824140881e+00 1.29843e-09 5.73590e-09 2 2.140283406484314e+00 2.140283406211649e+00 2.72665e-10 5.25326e-09 3 1.639956952805046e+00 1.639956952608915e+00 1.96130e-10 1.45726e-09 ----------------------------------------------------------------------------------------------------- 22 N 1 3.522587914931873e+00 3.522587913206803e+00 1.72507e-09 5.08165e-09 2 3.880063553322086e+00 3.880063554327084e+00 1.00500e-09 1.21060e-08 3 1.359531578228092e+01 1.359531578246746e+01 1.86539e-10 7.72433e-10 ----------------------------------------------------------------------------------------------------- 23 N 1 -3.236695092786420e+00 -3.236695089773927e+00 3.01249e-09 7.79821e-09 2 1.542551743807104e+00 1.542551742480828e+00 1.32628e-09 2.09832e-08 3 -4.872426598268710e+00 -4.872426598231804e+00 3.69056e-11 3.80269e-09 ----------------------------------------------------------------------------------------------------- 24 N 1 -1.726557662185214e+00 -1.726557662093229e+00 9.19853e-11 4.33732e-09 2 -3.598085000617532e+00 -3.598085000931375e+00 3.13843e-10 2.65128e-08 3 -2.272772898247204e+00 -2.272772897987970e+00 2.59235e-10 3.42484e-09 ----------------------------------------------------------------------------------------------------- 25 N 1 -7.788427902248366e+00 -7.788427902142056e+00 1.06311e-10 4.25154e-09 2 5.816605336349815e-01 5.816605330824040e-01 5.52578e-10 1.20258e-09 3 -4.957148389375091e+00 -4.957148389283129e+00 9.19620e-11 7.34889e-10 ----------------------------------------------------------------------------------------------------- 26 N 1 -6.437693363041864e+00 -6.437693361930839e+00 1.11103e-09 1.03521e-08 2 1.176842032383459e+01 1.176842032384163e+01 7.04325e-12 7.30026e-09 3 -6.065098277134322e+00 -6.065098277253540e+00 1.19218e-10 2.99111e-09 ----------------------------------------------------------------------------------------------------- 27 N 1 8.605740829681118e+00 8.605740830974543e+00 1.29343e-09 1.60943e-08 2 -6.596509900720041e+00 -6.596509899709051e+00 1.01099e-09 9.49117e-09 3 1.338457305667659e+01 1.338457305685136e+01 1.74763e-10 8.94684e-09 ----------------------------------------------------------------------------------------------------- 28 N 1 -5.044309656369120e+00 -5.044309656242355e+00 1.26765e-10 4.45894e-09 2 2.972012919757155e+00 2.972012919851109e+00 9.39542e-11 5.10269e-09 3 -9.341953972639157e-01 -9.341953972645330e-01 6.17395e-13 3.21629e-09 ----------------------------------------------------------------------------------------------------- 29 N 1 8.314584096738477e+00 8.314584097369137e+00 6.30660e-10 1.04487e-08 2 -3.728435015423013e+00 -3.728435015445168e+00 2.21547e-11 2.23588e-09 3 1.016033281684192e+01 1.016033281878740e+01 1.94548e-09 3.76913e-09 ----------------------------------------------------------------------------------------------------- 30 N 1 -7.823499983330178e-01 -7.823499988171807e-01 4.84163e-10 4.03045e-09 2 -2.988525252034180e+00 -2.988525252006725e+00 2.74549e-11 4.14852e-07 * 3 1.999329832653548e+00 1.999329833251350e+00 5.97802e-10 2.20155e-09 ----------------------------------------------------------------------------------------------------- 31 N 1 -1.848011919853465e+00 -1.848011920485574e+00 6.32109e-10 5.30547e-08 * 2 2.423526556686927e+00 2.423526555775454e+00 9.11473e-10 1.03810e-08 3 -2.466021869575846e+00 -2.466021868668715e+00 9.07132e-10 3.40564e-08 * ----------------------------------------------------------------------------------------------------- 32 N 1 5.135960443780171e+00 5.135960443954614e+00 1.74444e-10 6.98477e-10 2 -2.717923876005734e+00 -2.717923875566866e+00 4.38868e-10 2.23832e-09 3 3.337674578474347e+00 3.337674579334822e+00 8.60475e-10 4.09945e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 2.54644e-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 = U | a0 = 4.233659744262695 | (Configuration in file "config-U.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 1.975875241676360e+00 1.975875241699012e+00 2.26523e-11 7.91092e-10 2 2.207469743758421e+00 2.207469743350022e+00 4.08400e-10 3.01524e-10 3 1.674986144755875e+00 1.674986145298339e+00 5.42464e-10 3.50969e-10 ----------------------------------------------------------------------------------------------------- 2 U 1 2.502509455974535e-01 2.502509454222402e-01 1.75213e-10 7.06698e-09 * 2 1.746206850562042e-01 1.746206852366403e-01 1.80436e-10 1.83627e-09 3 -1.132695391331325e+00 -1.132695391416393e+00 8.50686e-11 1.77959e-09 ----------------------------------------------------------------------------------------------------- 3 U 1 7.983735303688414e-01 7.983735303618438e-01 6.99762e-12 8.03408e-10 2 -2.668223488340270e-01 -2.668223487342885e-01 9.97385e-11 1.01977e-09 3 -4.316523104086414e-01 -4.316523103911162e-01 1.75253e-11 4.56055e-07 * ----------------------------------------------------------------------------------------------------- 4 U 1 -9.416522726513155e-01 -9.416522726444482e-01 6.86728e-12 1.21097e-09 2 -7.119455835874823e-02 -7.119455847044441e-02 1.11696e-10 1.80731e-09 3 1.787434068141836e-01 1.787434068344646e-01 2.02810e-11 1.56807e-09 ----------------------------------------------------------------------------------------------------- 5 U 1 -6.072888930623366e-01 -6.072888929539287e-01 1.08408e-10 1.44048e-09 2 1.908371883073491e+00 1.908371883239396e+00 1.65905e-10 1.04463e-09 3 9.258905684396317e-01 9.258905684065962e-01 3.30355e-11 7.36617e-10 ----------------------------------------------------------------------------------------------------- 6 U 1 -2.412357032642374e+00 -2.412357032680290e+00 3.79163e-11 2.26511e-09 2 1.727938311405154e+00 1.727938311328349e+00 7.68046e-11 6.40780e-10 3 1.556199319078192e+00 1.556199319089266e+00 1.10734e-11 2.05031e-09 ----------------------------------------------------------------------------------------------------- 7 U 1 -2.068640375313681e+00 -2.068640375528248e+00 2.14567e-10 1.08846e-09 2 2.057776325245579e+00 2.057776325216635e+00 2.89435e-11 6.92807e-10 3 1.408659938357351e+00 1.408659938621929e+00 2.64578e-10 2.94525e-09 ----------------------------------------------------------------------------------------------------- 8 U 1 5.892672676718668e-01 5.892672678092112e-01 1.37344e-10 1.44432e-08 * 2 6.938884687615923e-01 6.938884689331793e-01 1.71587e-10 4.74063e-09 3 -4.387953754726200e-01 -4.387953758172037e-01 3.44584e-10 1.76828e-09 ----------------------------------------------------------------------------------------------------- 9 U 1 1.895471310416673e+00 1.895471310524284e+00 1.07611e-10 7.70223e-10 2 -3.773955196769622e-01 -3.773955196779213e-01 9.59122e-13 3.56442e-10 3 1.350433998808974e+00 1.350433998221214e+00 5.87759e-10 6.35105e-11 ----------------------------------------------------------------------------------------------------- 10 U 1 5.089154564163281e-01 5.089154564571933e-01 4.08652e-11 2.03591e-09 2 -2.107733821300136e+00 -2.107733821336683e+00 3.65472e-11 4.84394e-10 3 2.208324731612827e+00 2.208324731926089e+00 3.13262e-10 2.06721e-09 ----------------------------------------------------------------------------------------------------- 11 U 1 2.222401543993333e+00 2.222401544368694e+00 3.75361e-10 1.15809e-09 2 -9.711355991116588e-01 -9.711355990219642e-01 8.96946e-11 7.75048e-09 * 3 5.612038678610969e-02 5.612038689478958e-02 1.08680e-10 1.44633e-09 ----------------------------------------------------------------------------------------------------- 12 U 1 -2.218741921808849e-01 -2.218741921597491e-01 2.11358e-11 6.82139e-10 2 7.267061729643518e-01 7.267061729260913e-01 3.82605e-11 1.55845e-09 3 -8.748549879888364e-01 -8.748549879799432e-01 8.89322e-12 1.33745e-09 ----------------------------------------------------------------------------------------------------- 13 U 1 7.663443176495974e-01 7.663443176523481e-01 2.75069e-12 1.31027e-09 2 -1.434156168734746e+00 -1.434156168640850e+00 9.38962e-11 1.51777e-09 3 1.142776930670837e+00 1.142776930693991e+00 2.31539e-11 2.26581e-09 ----------------------------------------------------------------------------------------------------- 14 U 1 -2.847010059772071e+00 -2.847010059763484e+00 8.58735e-12 3.08085e-10 2 -2.030118274860088e+00 -2.030118274964361e+00 1.04273e-10 3.89353e-10 3 3.023641064705135e+00 3.023641064594713e+00 1.10422e-10 3.00461e-10 ----------------------------------------------------------------------------------------------------- 15 U 1 -1.097973992439097e+00 -1.097973992565430e+00 1.26333e-10 1.62712e-05 * 2 -5.868737076215533e-01 -5.868737078068996e-01 1.85346e-10 2.93411e-09 3 -6.247939032252499e-01 -6.247939029634333e-01 2.61817e-10 5.66001e-10 ----------------------------------------------------------------------------------------------------- 16 U 1 4.421255832763721e-01 4.421255833121245e-01 3.57524e-11 2.41524e-09 2 -1.104089808972468e+00 -1.104089809122222e+00 1.49754e-10 3.18312e-10 3 -1.126683247110903e+00 -1.126683246842968e+00 2.67935e-10 1.29815e-09 ----------------------------------------------------------------------------------------------------- 17 U 1 8.127961089138390e-01 8.127961089923562e-01 7.85172e-11 4.72640e-10 2 3.279898168765124e-01 3.279898167895971e-01 8.69153e-11 4.29638e-09 3 -3.568502062705639e-01 -3.568502062864695e-01 1.59056e-11 1.10565e-09 ----------------------------------------------------------------------------------------------------- 18 U 1 1.100543875747640e+00 1.100543876035194e+00 2.87554e-10 2.96058e-10 2 1.272771211374926e-01 1.272771212226165e-01 8.51239e-11 1.10381e-09 3 -1.668851301688191e-01 -1.668851301262890e-01 4.25301e-11 3.92844e-09 ----------------------------------------------------------------------------------------------------- 19 U 1 9.758339068374091e-01 9.758339065346272e-01 3.02782e-10 5.33536e-10 2 1.285738499160859e+00 1.285738498665834e+00 4.95025e-10 1.62977e-09 3 -1.436912489438281e+00 -1.436912489371901e+00 6.63796e-11 1.83371e-10 ----------------------------------------------------------------------------------------------------- 20 U 1 1.342406539382301e-01 1.342406538389860e-01 9.92441e-11 2.03567e-09 2 4.279878495599185e-01 4.279878496272619e-01 6.73435e-11 2.25475e-09 3 -5.189566725533528e-01 -5.189566725007798e-01 5.25729e-11 5.09795e-10 ----------------------------------------------------------------------------------------------------- 21 U 1 7.499170328896640e-01 7.499170329375354e-01 4.78714e-11 2.11876e-09 2 -2.906218779986773e-01 -2.906218779565758e-01 4.21015e-11 1.74514e-09 3 1.355102482802622e-01 1.355102481726525e-01 1.07610e-10 5.23117e-10 ----------------------------------------------------------------------------------------------------- 22 U 1 -7.151529162497409e-01 -7.151529159483361e-01 3.01405e-10 8.26246e-09 * 2 1.007252164199733e+00 1.007252166106859e+00 1.90713e-09 4.62279e-09 3 1.312508556199744e-01 1.312508555922830e-01 2.76914e-11 2.00490e-09 ----------------------------------------------------------------------------------------------------- 23 U 1 -2.494328259638267e+00 -2.494328259448788e+00 1.89479e-10 1.09356e-09 2 2.219895847699260e+00 2.219895847787061e+00 8.78009e-11 1.00723e-09 3 -1.635361107889063e+00 -1.635361107970821e+00 8.17579e-11 1.82042e-09 ----------------------------------------------------------------------------------------------------- 24 U 1 1.015723211244860e+00 1.015723210849269e+00 3.95592e-10 1.57317e-09 2 -1.278555051777494e-01 -1.278555052465244e-01 6.87750e-11 3.82326e-09 3 -2.657809095500095e-01 -2.657809095242167e-01 2.57928e-11 2.79742e-09 ----------------------------------------------------------------------------------------------------- 25 U 1 -2.289728909296819e-01 -2.289728909119762e-01 1.77057e-11 1.56072e-09 2 3.655385703811490e-01 3.655385704296698e-01 4.85207e-11 3.51786e-10 3 2.831616030331370e-01 2.831616030467689e-01 1.36319e-11 2.95589e-10 ----------------------------------------------------------------------------------------------------- 26 U 1 8.753789524376741e-02 8.753789479382769e-02 4.49940e-10 1.58520e-08 * 2 -9.768752546504398e-01 -9.768752550614208e-01 4.10981e-10 2.30392e-09 3 -4.173688541458457e-02 -4.173688523093830e-02 1.83646e-10 2.27096e-09 ----------------------------------------------------------------------------------------------------- 27 U 1 8.323210489554191e-01 8.323210498113616e-01 8.55942e-10 1.99479e-09 2 1.021718422297376e+00 1.021718421961588e+00 3.35788e-10 5.53489e-10 3 7.503709582996818e-01 7.503709586339945e-01 3.34313e-10 3.07882e-09 ----------------------------------------------------------------------------------------------------- 28 U 1 1.809877367868865e+00 1.809877367883761e+00 1.48956e-11 5.00098e-10 2 -1.664315867272495e+00 -1.664315867407601e+00 1.35105e-10 1.04519e-09 3 -1.851680354938131e+00 -1.851680354967743e+00 2.96116e-11 8.36841e-10 ----------------------------------------------------------------------------------------------------- 29 U 1 3.613910131255820e-01 3.613910131347824e-01 9.20042e-12 2.24735e-09 2 9.457424103709868e-01 9.457424105852326e-01 2.14246e-10 6.52122e-09 3 5.184001343003702e-01 5.184001341350858e-01 1.65284e-10 6.93743e-09 * ----------------------------------------------------------------------------------------------------- 30 U 1 -1.772215043666034e+00 -1.772215043722565e+00 5.65317e-11 2.41561e-09 2 -2.543750103200579e+00 -2.543750103385737e+00 1.85159e-10 1.13881e-09 3 -4.463645377202480e-01 -4.463645377165982e-01 3.64980e-12 3.39746e-09 ----------------------------------------------------------------------------------------------------- 31 U 1 -1.690891858561256e+00 -1.690891858860673e+00 2.99417e-10 7.15629e-10 2 -9.260507285194974e-01 -9.260507287965613e-01 2.77064e-10 8.54062e-10 3 -2.094273431847404e+00 -2.094273431337891e+00 5.09513e-10 2.23783e-09 ----------------------------------------------------------------------------------------------------- 32 U 1 -2.308495247253633e-01 -2.308495247535904e-01 2.82271e-11 1.73143e-09 2 -1.746923147658255e+00 -1.746923147596194e+00 6.20610e-11 1.79276e-09 3 -1.900193348234510e+00 -1.900193348587947e+00 3.53437e-10 1.93397e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 4.40010e-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. MIXED STRUCTURE -- Species = N U | a0 = 3.760854239708351 | (Configuration in file "config-NU.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 7.140884577635561e+00 7.140884577949692e+00 3.14132e-10 5.22692e-10 2 7.811007297054875e+00 7.811007297110808e+00 5.59330e-11 5.40583e-09 3 3.763690710959867e+00 3.763690711163091e+00 2.03225e-10 1.42397e-09 ----------------------------------------------------------------------------------------------------- 2 N 1 -2.824688343634040e+00 -2.824688342592232e+00 1.04181e-09 2.16548e-09 2 -4.562088758294328e+00 -4.562088758608014e+00 3.13686e-10 4.90504e-09 3 3.250599934414701e+00 3.250599933890202e+00 5.24499e-10 4.16226e-09 ----------------------------------------------------------------------------------------------------- 3 N 1 1.766891524188730e-01 1.766891521546111e-01 2.64262e-10 1.91885e-09 2 2.915716184165499e+00 2.915716183306701e+00 8.58798e-10 5.27013e-09 3 -4.527501008628702e-01 -4.527501009772376e-01 1.14367e-10 8.32913e-10 ----------------------------------------------------------------------------------------------------- 4 N 1 1.922910846663048e+00 1.922910845480333e+00 1.18271e-09 2.79588e-09 2 -2.155024908171556e-01 -2.155024910186436e-01 2.01488e-10 4.00959e-09 3 2.626080167479417e+00 2.626080167273729e+00 2.05688e-10 5.59954e-09 ----------------------------------------------------------------------------------------------------- 5 N 1 3.027363240452728e+00 3.027363240466088e+00 1.33595e-11 7.12145e-10 2 5.968518219726326e+00 5.968518219929156e+00 2.02830e-10 5.42298e-09 3 2.789617737361426e+00 2.789617737592273e+00 2.30847e-10 1.45092e-09 ----------------------------------------------------------------------------------------------------- 6 U 1 -4.063163698534835e+00 -4.063163698191470e+00 3.43364e-10 9.67566e-10 2 -2.449509614491943e+00 -2.449509614204965e+00 2.86979e-10 2.52130e-09 3 4.283346069561941e+00 4.283346068736888e+00 8.25053e-10 6.38064e-09 ----------------------------------------------------------------------------------------------------- 7 N 1 -3.794297026526026e+00 -3.794297026540505e+00 1.44795e-11 2.39197e-10 2 5.648962343046236e+00 5.648962343133631e+00 8.73950e-11 2.35649e-09 3 -3.837084459941026e+00 -3.837084460094333e+00 1.53308e-10 3.10174e-10 ----------------------------------------------------------------------------------------------------- 8 U 1 2.510418595050743e-01 2.510418606629544e-01 1.15788e-09 4.40496e-09 2 -9.527795930133156e+00 -9.527795930034584e+00 9.85718e-11 2.87807e-09 3 -5.979596264290848e+00 -5.979596263325867e+00 9.64981e-10 4.86692e-09 ----------------------------------------------------------------------------------------------------- 9 N 1 4.631355795061499e-01 4.631355792775796e-01 2.28570e-10 1.83828e-09 2 6.024206619084498e-01 6.024206620210160e-01 1.12566e-10 4.03344e-09 3 1.648707558633733e+00 1.648707558595792e+00 3.79414e-11 2.08286e-08 * ----------------------------------------------------------------------------------------------------- 10 N 1 2.836288133437897e+00 2.836288133226852e+00 2.11045e-10 2.12480e-09 2 -1.298526348944517e-01 -1.298526356538602e-01 7.59409e-10 1.73574e-09 3 3.385505109648490e+00 3.385505111405905e+00 1.75741e-09 9.64869e-09 ----------------------------------------------------------------------------------------------------- 11 N 1 1.750502110417637e+00 1.750502109934158e+00 4.83479e-10 5.60360e-10 2 7.813607290422558e-02 7.813607288108310e-02 2.31425e-11 2.59706e-09 3 3.911613633141271e+00 3.911613633197565e+00 5.62936e-11 5.11642e-09 ----------------------------------------------------------------------------------------------------- 12 N 1 -4.478460055031592e-01 -4.478460054380827e-01 6.50766e-11 1.10642e-09 2 -3.982461481568733e+00 -3.982461481550868e+00 1.78648e-11 8.87546e-09 3 4.531435665003133e+00 4.531435666293993e+00 1.29086e-09 1.06466e-08 ----------------------------------------------------------------------------------------------------- 13 N 1 3.878200990018378e+00 3.878200989521022e+00 4.97356e-10 1.61565e-09 2 2.334607097176558e-01 2.334607094090004e-01 3.08655e-10 4.07189e-09 3 2.233848152808221e+00 2.233848152814375e+00 6.15419e-12 1.81716e-09 ----------------------------------------------------------------------------------------------------- 14 U 1 -1.641667754948043e+00 -1.641667755217183e+00 2.69139e-10 2.98762e-08 * 2 -1.489580637125328e+00 -1.489580637076069e+00 4.92588e-11 9.89041e-10 3 1.356573815511768e+00 1.356573815654261e+00 1.42493e-10 5.68602e-09 ----------------------------------------------------------------------------------------------------- 15 U 1 1.825922252405205e+00 1.825922253243341e+00 8.38136e-10 1.32833e-09 2 -4.078067500794537e+00 -4.078067500778221e+00 1.63167e-11 1.17743e-09 3 -3.702904798820763e+00 -3.702904798656971e+00 1.63792e-10 1.08333e-09 ----------------------------------------------------------------------------------------------------- 16 U 1 -5.227831608066286e+00 -5.227831608037962e+00 2.83240e-11 2.76656e-08 * 2 -9.840917360117606e-01 -9.840917352015380e-01 8.10223e-10 7.96036e-10 3 -6.351401164134830e+00 -6.351401164464668e+00 3.29837e-10 2.77955e-09 ----------------------------------------------------------------------------------------------------- 17 N 1 3.371923235586102e+00 3.371923235825674e+00 2.39572e-10 9.80448e-10 2 2.867835541665446e+00 2.867835541464789e+00 2.00657e-10 1.27411e-09 3 4.764792445817127e+00 4.764792445760417e+00 5.67102e-11 2.13879e-09 ----------------------------------------------------------------------------------------------------- 18 U 1 1.452137502096313e+00 1.452137501835288e+00 2.61025e-10 7.52948e-10 2 -4.319196681360316e+00 -4.319196681258664e+00 1.01653e-10 1.63846e-09 3 -6.372094839202533e+00 -6.372094839060452e+00 1.42081e-10 5.09136e-10 ----------------------------------------------------------------------------------------------------- 19 U 1 -1.006941187500313e-02 -1.006941189044123e-02 1.54381e-11 2.60531e-09 2 -3.208348681486232e+00 -3.208348682493949e+00 1.00772e-09 1.24327e-09 3 -2.257538930454300e+00 -2.257538930597011e+00 1.42711e-10 2.23795e-09 ----------------------------------------------------------------------------------------------------- 20 U 1 -4.176622833526868e+00 -4.176622833917540e+00 3.90671e-10 3.82967e-10 2 -5.309510872942765e-01 -5.309510876162457e-01 3.21969e-10 1.59421e-09 3 3.740196912360114e-01 3.740196910714574e-01 1.64554e-10 1.71517e-09 ----------------------------------------------------------------------------------------------------- 21 N 1 8.099299016412504e-01 8.099299018270530e-01 1.85803e-10 1.94150e-09 2 3.910958386896533e+00 3.910958386088872e+00 8.07661e-10 5.63366e-09 3 2.208311639637158e+00 2.208311639464406e+00 1.72752e-10 7.64655e-10 ----------------------------------------------------------------------------------------------------- 22 N 1 -2.224167928695244e+00 -2.224167928946365e+00 2.51121e-10 3.66320e-09 2 1.401172045818059e+00 1.401172045511304e+00 3.06755e-10 5.53531e-09 3 7.438819632088034e-01 7.438819630873045e-01 1.21499e-10 1.35556e-09 ----------------------------------------------------------------------------------------------------- 23 U 1 -5.901727004423025e+00 -5.901727004710726e+00 2.87701e-10 1.57131e-09 2 2.642941882222574e+00 2.642941882451264e+00 2.28690e-10 3.16781e-09 3 -3.764603581858494e+00 -3.764603581569351e+00 2.89143e-10 1.24137e-10 ----------------------------------------------------------------------------------------------------- 24 N 1 1.464552177561127e+00 1.464552177644728e+00 8.36009e-11 8.04314e-09 2 4.045283723265440e-01 4.045283727463698e-01 4.19826e-10 1.67605e-09 3 -1.511913294042545e+00 -1.511913293573621e+00 4.68924e-10 1.40242e-09 ----------------------------------------------------------------------------------------------------- 25 U 1 2.147535339258710e+00 2.147535339147752e+00 1.10958e-10 1.10758e-08 2 3.671357705395027e+00 3.671357704448798e+00 9.46228e-10 3.05713e-09 3 -1.026197727689124e+01 -1.026197727953917e+01 2.64792e-09 1.65004e-07 * ----------------------------------------------------------------------------------------------------- 26 N 1 7.181942770933758e-01 7.181942767386241e-01 3.54752e-10 2.72806e-09 2 1.558401996181195e+00 1.558401994772153e+00 1.40904e-09 1.02752e-08 3 -4.549251995674358e-02 -4.549251870500308e-02 1.25174e-09 3.12274e-09 ----------------------------------------------------------------------------------------------------- 27 N 1 3.256756907490763e-01 3.256756911983317e-01 4.49255e-10 6.14112e-09 2 -5.598888194929540e-01 -5.598888193449084e-01 1.48046e-10 1.72149e-09 3 2.381485736822756e+00 2.381485737129654e+00 3.06898e-10 5.83084e-09 ----------------------------------------------------------------------------------------------------- 28 U 1 1.796783851172073e+00 1.796783851377667e+00 2.05594e-10 6.63770e-09 2 -2.055678862881215e+00 -2.055678863408674e+00 5.27459e-10 1.66242e-09 3 -2.224587522890329e+00 -2.224587523239418e+00 3.49089e-10 1.93731e-09 ----------------------------------------------------------------------------------------------------- 29 U 1 -2.362811241280381e+00 -2.362811241410388e+00 1.30007e-10 2.62630e-09 2 -1.703931288218356e+00 -1.703931287442404e+00 7.75953e-10 7.06199e-08 * 3 5.468039867085563e+00 5.468039867319041e+00 2.33477e-10 3.41317e-09 ----------------------------------------------------------------------------------------------------- 30 U 1 6.264072095126494e-01 6.264072095825085e-01 6.98591e-11 2.23381e-09 2 2.630960970356140e+00 2.630960970533462e+00 1.77321e-10 3.84905e-09 3 1.056750283283135e+00 1.056750283102679e+00 1.80456e-10 9.97970e-10 ----------------------------------------------------------------------------------------------------- 31 U 1 -2.329321342918006e+00 -2.329321342438989e+00 4.79017e-10 5.33917e-09 2 -1.553785567861961e+00 -1.553785567783655e+00 7.83060e-11 3.53674e-09 3 -2.742505783571810e+00 -2.742505783412953e+00 1.58856e-10 5.54763e-09 ----------------------------------------------------------------------------------------------------- 32 U 1 -9.818637272003091e-01 -9.818637273792759e-01 1.78967e-10 7.08338e-07 * 2 -9.956466166580829e-01 -9.956466154626223e-01 1.19546e-09 4.33832e-10 3 -1.273849644696187e+00 -1.273849644401263e+00 2.94924e-10 4.27035e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 2.75153e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.75153e-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 2.75153e-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.