!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BOP_WardZhouWong_2012_CdTe__SM_509819366101_000 Supported species : Cd Te 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 = Cd | a0 = 4.452126502990723 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 3.886906764547442e-01 3.886906764990342e-01 4.42900e-11 2.95028e-10 2 -9.283943528697318e-01 -9.283943528912344e-01 2.15026e-11 4.95421e-10 3 -6.091463850719752e-01 -6.091463850260946e-01 4.58805e-11 7.50886e-10 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -2.611451405110482e+00 -2.611451404836080e+00 2.74403e-10 4.15622e-09 2 1.832344057472613e+00 1.832344057320686e+00 1.51926e-10 4.32861e-09 3 3.879927185086907e-01 3.879927184969295e-01 1.17611e-11 2.04407e-09 ----------------------------------------------------------------------------------------------------- 3 Cd 1 -2.437460664946937e-01 -2.437460663783184e-01 1.16375e-10 2.92301e-09 2 6.005875926947477e-01 6.005875926657714e-01 2.89763e-11 1.37416e-09 3 -3.700635910339209e-01 -3.700635909282531e-01 1.05668e-10 6.77032e-10 ----------------------------------------------------------------------------------------------------- 4 Cd 1 6.971519523260792e-01 6.971519518184420e-01 5.07637e-10 2.34043e-09 2 8.094103601994218e-01 8.094103600650893e-01 1.34333e-10 4.04738e-09 3 8.673930504908823e-01 8.673930510140309e-01 5.23149e-10 4.06142e-09 ----------------------------------------------------------------------------------------------------- 5 Cd 1 2.005252489574230e+00 2.005252489894696e+00 3.20466e-10 4.53425e-10 2 -2.037711580071299e+00 -2.037711579839626e+00 2.31672e-10 4.96053e-10 3 5.704680775060816e-01 5.704680769678839e-01 5.38198e-10 8.68502e-10 ----------------------------------------------------------------------------------------------------- 6 Cd 1 9.745164713750754e-04 9.745164082342459e-04 6.31408e-11 5.54072e-10 2 2.632535299074225e-01 2.632535297389419e-01 1.68481e-10 9.22450e-10 3 2.956792659052866e-01 2.956792658583267e-01 4.69599e-11 1.28749e-09 ----------------------------------------------------------------------------------------------------- 7 Cd 1 3.907933984351366e-01 3.907933986697378e-01 2.34601e-10 1.88499e-09 2 -1.777038071733656e+00 -1.777038071898740e+00 1.65084e-10 3.54647e-09 3 -2.385227956126822e+00 -2.385227956348875e+00 2.22053e-10 3.25407e-09 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -1.048414320206014e+00 -1.048414319452703e+00 7.53311e-10 1.80639e-09 2 -9.986528637433655e-01 -9.986528634662747e-01 2.77091e-10 2.62032e-09 3 -9.264414078440609e-01 -9.264414066613745e-01 1.18269e-09 9.09106e-09 ----------------------------------------------------------------------------------------------------- 9 Cd 1 2.347126193387437e-01 2.347126194018612e-01 6.31175e-11 1.55237e-09 2 2.185511558026401e-01 2.185511556669332e-01 1.35707e-10 9.26145e-09 3 3.839110823107095e-01 3.839110824335412e-01 1.22832e-10 2.38111e-09 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.052623785993512e+00 -1.052623785301050e+00 6.92462e-10 4.57048e-09 2 4.859958515888945e-01 4.859958520325282e-01 4.43634e-10 4.64200e-09 3 -7.558556339012575e-01 -7.558556341952253e-01 2.93968e-10 4.58518e-09 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -6.836196228866900e-01 -6.836196211253488e-01 1.76134e-09 7.52187e-09 2 -8.115831516840369e-01 -8.115831522665609e-01 5.82524e-10 2.44360e-09 3 1.594498058067654e-01 1.594498060516268e-01 2.44861e-10 2.64556e-09 ----------------------------------------------------------------------------------------------------- 12 Cd 1 4.154589064592124e-01 4.154589065672386e-01 1.08026e-10 1.58057e-09 2 3.087227868888034e-01 3.087227868731771e-01 1.56263e-11 5.39897e-09 3 -1.118157101201629e+00 -1.118157100964232e+00 2.37396e-10 2.63159e-09 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -4.950924570066235e-01 -4.950924570122078e-01 5.58431e-12 3.00533e-09 2 -8.323956022516674e-01 -8.323956019063502e-01 3.45317e-10 1.32835e-09 3 -2.165885967755429e+00 -2.165885967828641e+00 7.32112e-11 3.71046e-09 ----------------------------------------------------------------------------------------------------- 14 Cd 1 -3.887812543616192e-01 -3.887812543938228e-01 3.22036e-11 4.96500e-10 2 -3.531090495268837e-01 -3.531090496822632e-01 1.55379e-10 9.26740e-10 3 3.428624459252919e-01 3.428624460985022e-01 1.73210e-10 9.41257e-10 ----------------------------------------------------------------------------------------------------- 15 Cd 1 2.101435257746233e+00 2.101435258376325e+00 6.30092e-10 4.86476e-10 2 2.092746416250122e-01 2.092746421054432e-01 4.80431e-10 1.88125e-09 3 6.317858037546991e-01 6.317858036427946e-01 1.11904e-10 1.79535e-09 ----------------------------------------------------------------------------------------------------- 16 Cd 1 9.251790839355597e-01 9.251790835735865e-01 3.61973e-10 6.50408e-09 2 1.383894526736182e+00 1.383894526850657e+00 1.14475e-10 3.39972e-09 3 9.915225695038650e-01 9.915225693719302e-01 1.31935e-10 2.35373e-09 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -1.219775213969100e-01 -1.219775205576394e-01 8.39271e-10 4.69824e-09 2 -6.091836818558612e-01 -6.091836815187428e-01 3.37118e-10 4.21141e-10 3 -1.429573258557824e+00 -1.429573258685857e+00 1.28034e-10 2.37102e-09 ----------------------------------------------------------------------------------------------------- 18 Cd 1 6.925224474262773e-02 6.925224364756764e-02 1.09506e-09 2.21425e-09 2 5.004115071459266e-01 5.004115074304405e-01 2.84514e-10 1.95476e-09 3 -3.009347192784392e-02 -3.009347188953807e-02 3.83058e-11 1.14518e-09 ----------------------------------------------------------------------------------------------------- 19 Cd 1 4.311836774105304e-01 4.311836779562720e-01 5.45742e-10 3.36622e-09 2 -3.935762977605423e-02 -3.935762964290424e-02 1.33150e-10 1.85073e-09 3 5.037388936672939e-01 5.037388933218501e-01 3.45444e-10 2.18765e-09 ----------------------------------------------------------------------------------------------------- 20 Cd 1 3.469315024721156e-01 3.469315024052664e-01 6.68491e-11 3.11732e-10 2 8.121842303660840e-01 8.121842301936341e-01 1.72450e-10 3.14984e-09 3 6.464947487945908e-01 6.464947482785646e-01 5.16026e-10 1.76729e-09 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -6.716915925707519e-01 -6.716915926477057e-01 7.69538e-11 3.47142e-09 2 3.405092538210144e-01 3.405092537840735e-01 3.69409e-11 2.04299e-09 3 8.440675984157590e-01 8.440675968619192e-01 1.55384e-09 5.75467e-09 ----------------------------------------------------------------------------------------------------- 22 Cd 1 4.093745546255949e-01 4.093745569336453e-01 2.30805e-09 5.30050e-09 2 1.619163542495919e+00 1.619163542169858e+00 3.26060e-10 6.83800e-09 3 2.155894215879849e+00 2.155894215377017e+00 5.02832e-10 5.10695e-09 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -6.070429769873449e-01 -6.070429766011787e-01 3.86166e-10 4.36416e-10 2 4.274294726972425e-01 4.274294731735280e-01 4.76286e-10 8.16922e-09 3 -3.051125336868297e-01 -3.051125338601449e-01 1.73315e-10 1.12271e-08 ----------------------------------------------------------------------------------------------------- 24 Cd 1 3.564816824897716e-01 3.564816829302599e-01 4.40488e-10 1.30425e-09 2 -4.505946744713568e-01 -4.505946723899270e-01 2.08143e-09 1.73047e-09 3 -8.729520727254065e-01 -8.729520717067294e-01 1.01868e-09 2.47987e-09 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -9.968945501627470e-01 -9.968945502661162e-01 1.03369e-10 2.09671e-09 2 -1.226806642092079e+00 -1.226806642066228e+00 2.58509e-11 1.94978e-08 * 3 8.914105280571832e-01 8.914105274870061e-01 5.70177e-10 9.40505e-10 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.257100460625755e-01 1.257100459253529e-01 1.37223e-10 3.45072e-09 2 9.906901024192037e-01 9.906901020804737e-01 3.38730e-10 2.15846e-09 3 -7.329727959911444e-01 -7.329727960343719e-01 4.32275e-11 1.52840e-09 ----------------------------------------------------------------------------------------------------- 27 Cd 1 1.057352929780883e+00 1.057352929841337e+00 6.04539e-11 3.10811e-09 2 -1.841467806587281e+00 -1.841467806586931e+00 3.49942e-13 5.39510e-09 3 6.581229491544217e-01 6.581229492193191e-01 6.48974e-11 2.47014e-09 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -9.469289608297481e-01 -9.469289609555069e-01 1.25759e-10 1.42639e-09 2 8.682780445888497e-01 8.682780445148622e-01 7.39875e-11 1.65434e-10 3 -2.252481019950195e-01 -2.252481021597357e-01 1.64716e-10 6.92183e-10 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -1.023082786763132e+00 -1.023082787281382e+00 5.18249e-10 1.60312e-09 2 3.056607553299565e-01 3.056607546556191e-01 6.74337e-10 4.99020e-09 3 3.377314319105473e-01 3.377314330334903e-01 1.12294e-09 6.99923e-09 ----------------------------------------------------------------------------------------------------- 30 Cd 1 -5.472744552528790e-01 -5.472744555280596e-01 2.75181e-10 2.72675e-09 2 -2.329052014947459e-01 -2.329052013117695e-01 1.82976e-10 2.77762e-09 3 3.988871886307508e-01 3.988871886874578e-01 5.67070e-11 5.46349e-09 ----------------------------------------------------------------------------------------------------- 31 Cd 1 6.641731515336703e-01 6.641731516948025e-01 1.61132e-10 2.17506e-09 2 1.816096876399089e-01 1.816096881645529e-01 5.24644e-10 2.89455e-09 3 7.417296523975119e-01 7.417296524091116e-01 1.15997e-11 4.39260e-09 ----------------------------------------------------------------------------------------------------- 32 Cd 1 8.185130661640613e-01 8.185130656146765e-01 5.49385e-10 4.89725e-09 2 -1.877079126183010e-02 -1.877079165432641e-02 3.92496e-10 2.65403e-10 3 1.175882511989819e-01 1.175882507894772e-01 4.09505e-10 2.89933e-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 = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 6.47920e-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 = Te | a0 = 4.950911521911621 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 7.608455140460623e-01 7.608455141350210e-01 8.89587e-11 1.17462e-09 2 1.297892148279255e+00 1.297892148303105e+00 2.38500e-11 2.28059e-10 3 1.117860347395785e+00 1.117860347501546e+00 1.05761e-10 5.88241e-10 ----------------------------------------------------------------------------------------------------- 2 Te 1 -6.705583606590177e-01 -6.705583618598078e-01 1.20079e-09 1.29728e-09 2 1.255212964672772e-01 1.255212971342671e-01 6.66990e-10 2.64078e-09 3 5.121292982939933e-01 5.121292966161074e-01 1.67789e-09 1.92380e-09 ----------------------------------------------------------------------------------------------------- 3 Te 1 -4.181952673625628e-01 -4.181952669801927e-01 3.82370e-10 3.14832e-09 2 -2.663553165758025e-01 -2.663553162985078e-01 2.77295e-10 4.11555e-10 3 -2.291863396305703e-01 -2.291863392959833e-01 3.34587e-10 2.67370e-09 ----------------------------------------------------------------------------------------------------- 4 Te 1 2.948363370481856e-01 2.948363372550582e-01 2.06873e-10 4.48741e-09 2 -1.303527523469395e+00 -1.303527523133173e+00 3.36222e-10 2.97993e-09 3 -6.754541025009974e-01 -6.754541031821983e-01 6.81201e-10 4.06221e-09 ----------------------------------------------------------------------------------------------------- 5 Te 1 -1.829859486714902e-01 -1.829859488690271e-01 1.97537e-10 5.05859e-10 2 1.210255260743763e-01 1.210255256825295e-01 3.91847e-10 3.03860e-09 3 -1.262715706027895e-01 -1.262715708923583e-01 2.89569e-10 2.29933e-09 ----------------------------------------------------------------------------------------------------- 6 Te 1 7.820042366540052e-02 7.820042336886388e-02 2.96537e-10 7.93460e-10 2 -5.406696902449452e-01 -5.406696905664817e-01 3.21537e-10 4.25029e-10 3 2.730013774027449e-01 2.730013774238793e-01 2.11344e-11 2.14118e-09 ----------------------------------------------------------------------------------------------------- 7 Te 1 -2.622727995444470e-01 -2.622727994498212e-01 9.46258e-11 3.62563e-08 * 2 2.255660925604638e-01 2.255660930389432e-01 4.78479e-10 3.29199e-09 3 2.595239714292622e-01 2.595239722773222e-01 8.48060e-10 3.23517e-09 ----------------------------------------------------------------------------------------------------- 8 Te 1 1.855249357397726e-01 1.855249363706593e-01 6.30887e-10 6.84467e-09 2 6.844774349190848e-03 6.844774136297331e-03 2.12894e-10 1.50962e-08 * 3 -5.181070602218798e-01 -5.181070591938707e-01 1.02801e-09 4.19962e-09 ----------------------------------------------------------------------------------------------------- 9 Te 1 9.052117537383975e-02 9.052117532040097e-02 5.34388e-11 3.09086e-10 2 -4.268934662496698e-01 -4.268934660768992e-01 1.72771e-10 2.92979e-09 3 2.625753634800094e-01 2.625753635326248e-01 5.26154e-11 1.34000e-09 ----------------------------------------------------------------------------------------------------- 10 Te 1 3.817841186278652e-01 3.817841203733528e-01 1.74549e-09 1.01367e-08 2 5.155419768923172e-01 5.155419763950011e-01 4.97316e-10 7.40655e-09 3 -5.542594864327589e-01 -5.542594855429707e-01 8.89788e-10 1.20356e-09 ----------------------------------------------------------------------------------------------------- 11 Te 1 4.641925345662417e-01 4.641925357848016e-01 1.21856e-09 4.28261e-09 2 -8.374818866533595e-01 -8.374818862073514e-01 4.46008e-10 2.00712e-09 3 -9.520374515686979e-01 -9.520374517758143e-01 2.07116e-10 8.80152e-09 ----------------------------------------------------------------------------------------------------- 12 Te 1 -5.890192075055564e-01 -5.890192075223579e-01 1.68016e-11 6.54363e-09 2 -1.775919561686101e-01 -1.775919568302224e-01 6.61612e-10 1.59130e-08 * 3 -2.399404635824729e-01 -2.399404642663567e-01 6.83884e-10 4.66116e-09 ----------------------------------------------------------------------------------------------------- 13 Te 1 -6.349392578791785e-01 -6.349392584029058e-01 5.23727e-10 2.96867e-09 2 2.059900313567409e-01 2.059900301703423e-01 1.18640e-09 3.37209e-09 3 -8.275980757184336e-01 -8.275980750744496e-01 6.43984e-10 7.13744e-09 ----------------------------------------------------------------------------------------------------- 14 Te 1 -5.881337123783360e-01 -5.881337123556231e-01 2.27129e-11 1.67518e-09 2 -4.450833746471776e-01 -4.450833749141530e-01 2.66975e-10 2.37629e-09 3 6.678752185459227e-01 6.678752184639531e-01 8.19695e-11 1.80162e-09 ----------------------------------------------------------------------------------------------------- 15 Te 1 9.001660673679223e-01 9.001660678279004e-01 4.59978e-10 4.27932e-09 2 1.417391164145821e-01 1.417391176005088e-01 1.18593e-09 3.79741e-09 3 1.870101169648778e-01 1.870101163366287e-01 6.28249e-10 4.46275e-09 ----------------------------------------------------------------------------------------------------- 16 Te 1 6.917040764175879e-01 6.917040771870537e-01 7.69466e-10 6.47848e-09 2 5.744597401432301e-01 5.744597401541948e-01 1.09647e-11 3.30057e-09 3 -2.184368641373879e-01 -2.184368638502764e-01 2.87112e-10 2.84264e-09 ----------------------------------------------------------------------------------------------------- 17 Te 1 8.735291616097138e-01 8.735291632803273e-01 1.67061e-09 5.54913e-09 2 1.077791011523031e+00 1.077791010907457e+00 6.15574e-10 2.08232e-09 3 5.050462102270047e-01 5.050462080420592e-01 2.18495e-09 3.28763e-09 ----------------------------------------------------------------------------------------------------- 18 Te 1 -1.146415263815751e+00 -1.146415262251003e+00 1.56475e-09 1.21100e-08 2 -1.339519568373393e+00 -1.339519569996921e+00 1.62353e-09 1.01444e-09 3 5.511426638486238e-01 5.511426614848812e-01 2.36374e-09 1.01792e-08 ----------------------------------------------------------------------------------------------------- 19 Te 1 -8.807606285914608e-01 -8.807606287741819e-01 1.82721e-10 3.57168e-09 2 1.130651117256146e+00 1.130651117144635e+00 1.11511e-10 3.06952e-09 3 -9.397384689434954e-01 -9.397384687832315e-01 1.60264e-10 4.01778e-09 ----------------------------------------------------------------------------------------------------- 20 Te 1 1.066537623972863e+00 1.066537623457986e+00 5.14877e-10 1.40260e-09 2 -1.001059924322659e+00 -1.001059925061906e+00 7.39247e-10 3.15101e-09 3 -8.795278428611311e-01 -8.795278444090396e-01 1.54791e-09 3.02986e-09 ----------------------------------------------------------------------------------------------------- 21 Te 1 3.793155333876710e-01 3.793155346594982e-01 1.27183e-09 3.78722e-09 2 6.415601053428104e-02 6.415600950022329e-02 1.03406e-09 2.67920e-09 3 2.246560311705995e-01 2.246560319423079e-01 7.71708e-10 5.56221e-09 ----------------------------------------------------------------------------------------------------- 22 Te 1 -2.275637848219404e-01 -2.275637852246126e-01 4.02672e-10 1.38035e-09 2 -2.254143467616558e-01 -2.254143448483647e-01 1.91329e-09 3.74758e-09 3 4.315273180368323e-01 4.315273177621275e-01 2.74705e-10 6.54823e-09 ----------------------------------------------------------------------------------------------------- 23 Te 1 -1.272064526496080e+00 -1.272064526522203e+00 2.61229e-11 3.12779e-09 2 1.242259016913361e+00 1.242259016116576e+00 7.96784e-10 1.81167e-09 3 -5.477863957480721e-01 -5.477863956985815e-01 4.94906e-11 7.97559e-09 ----------------------------------------------------------------------------------------------------- 24 Te 1 1.479369642067765e+00 1.479369643739241e+00 1.67148e-09 4.87171e-09 2 -1.010912765176225e+00 -1.010912763035345e+00 2.14088e-09 8.58996e-09 3 2.237560920875637e-01 2.237560926197415e-01 5.32178e-10 4.63333e-09 ----------------------------------------------------------------------------------------------------- 25 Te 1 -1.152186481059217e+00 -1.152186481219554e+00 1.60338e-10 2.56767e-09 2 3.486925990656622e-01 3.486926013128782e-01 2.24722e-09 5.69391e-09 3 9.253179016270908e-01 9.253179024018364e-01 7.74746e-10 4.35515e-09 ----------------------------------------------------------------------------------------------------- 26 Te 1 -1.835918839779355e-01 -1.835918842819636e-01 3.04028e-10 1.41881e-08 * 2 1.793292762120674e+00 1.793292761638259e+00 4.82415e-10 3.02077e-09 3 8.209427314701718e-01 8.209427307163524e-01 7.53819e-10 6.66990e-09 ----------------------------------------------------------------------------------------------------- 27 Te 1 -5.025545394635028e-01 -5.025545401508263e-01 6.87324e-10 1.96071e-09 2 2.938887625567195e-01 2.938887629703228e-01 4.13603e-10 9.10662e-06 * 3 1.158554111949742e+00 1.158554112726391e+00 7.76649e-10 3.71164e-09 ----------------------------------------------------------------------------------------------------- 28 Te 1 6.435222416184332e-01 6.435222416607689e-01 4.23357e-11 2.30826e-09 2 -9.881889101415587e-01 -9.881889099307315e-01 2.10827e-10 1.55984e-09 3 -9.042124024801536e-01 -9.042124025868364e-01 1.06683e-10 1.10457e-09 ----------------------------------------------------------------------------------------------------- 29 Te 1 1.763262839455428e+00 1.763262840644556e+00 1.18913e-09 1.37796e-08 2 3.837115252731286e-01 3.837115235965499e-01 1.67658e-09 8.21795e-09 3 3.295441853032606e-01 3.295441900695119e-01 4.76625e-09 4.66150e-09 ----------------------------------------------------------------------------------------------------- 30 Te 1 -1.179104911064827e+00 -1.179104910324587e+00 7.40240e-10 4.71414e-09 2 -6.971378409329154e-01 -6.971378403855024e-01 5.47413e-10 2.93272e-09 3 9.345784937148490e-01 9.345784949360137e-01 1.22116e-09 4.04963e-09 ----------------------------------------------------------------------------------------------------- 31 Te 1 -1.069209233141871e+00 -1.069209230708681e+00 2.43319e-09 3.09965e-09 2 4.666119836778470e-01 4.666119858099063e-01 2.13206e-09 1.20041e-09 3 -1.174239644639322e+00 -1.174239645975153e+00 1.33583e-09 3.09797e-09 ----------------------------------------------------------------------------------------------------- 32 Te 1 9.062435814684189e-01 9.062435810862995e-01 3.82119e-10 4.62747e-09 2 -7.557989217409146e-01 -7.557989210410064e-01 6.99908e-10 3.35629e-09 3 -5.982452638801752e-01 -5.982452607024223e-01 3.17775e-09 1.51537e-08 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 1.61179e-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. MIXED STRUCTURE -- Species = Cd Te | a0 = 4.862833319402853 | (Configuration in file "config-CdTe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 7.436689831096551e-01 7.436689838009908e-01 6.91336e-10 5.90218e-10 2 4.669125725376032e-01 4.669125720099117e-01 5.27692e-10 1.55377e-09 3 7.547971547552241e-01 7.547971545298139e-01 2.25410e-10 1.64932e-09 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -5.439471657408216e-01 -5.439471653212552e-01 4.19566e-10 1.73847e-09 2 3.972739571568236e-01 3.972739584567223e-01 1.29990e-09 2.82152e-08 * 3 -4.228069486775229e-01 -4.228069466001844e-01 2.07734e-09 5.43997e-09 ----------------------------------------------------------------------------------------------------- 3 Te 1 -6.360398502677177e-01 -6.360398555840940e-01 5.31638e-09 2.79504e-09 2 -6.258221053545857e-01 -6.258221132347702e-01 7.88018e-09 1.25253e-08 3 -7.871960028700568e-01 -7.871960049361125e-01 2.06606e-09 2.84112e-09 ----------------------------------------------------------------------------------------------------- 4 Cd 1 3.386495190886159e-01 3.386495192052271e-01 1.16611e-10 3.00001e-09 2 2.481093279426644e-01 2.481093277075144e-01 2.35150e-10 7.47462e-10 3 -5.490260502259666e-01 -5.490260501745209e-01 5.14457e-11 5.69876e-09 ----------------------------------------------------------------------------------------------------- 5 Te 1 4.095067575520364e-01 4.095067575392614e-01 1.27749e-11 1.71918e-09 2 4.692823492972528e-01 4.692823491357846e-01 1.61468e-10 3.85103e-10 3 3.414191009513178e-01 3.414191006047086e-01 3.46609e-10 6.77474e-10 ----------------------------------------------------------------------------------------------------- 6 Te 1 -6.491614599312857e-01 -6.491614601174494e-01 1.86164e-10 1.52726e-09 2 -4.528251242115113e-01 -4.528251244089258e-01 1.97414e-10 1.34066e-09 3 5.910629356914180e-01 5.910629360372222e-01 3.45804e-10 2.24348e-09 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.782911165382590e-01 -1.782911163195676e-01 2.18691e-10 2.46956e-09 2 4.877967498144263e-01 4.877967497737803e-01 4.06460e-11 1.14821e-09 3 -7.493759626733307e-01 -7.493759630495163e-01 3.76186e-10 2.99342e-10 ----------------------------------------------------------------------------------------------------- 8 Te 1 6.979813801184847e-01 6.979813897315578e-01 9.61307e-09 8.03214e-09 2 9.499010647041161e-01 9.499010681312600e-01 3.42714e-09 7.38483e-09 3 1.608875026859422e-01 1.608875023816443e-01 3.04298e-10 7.85228e-09 ----------------------------------------------------------------------------------------------------- 9 Te 1 9.112483321550515e-01 9.112483319672694e-01 1.87782e-10 1.19022e-09 2 3.109091754786365e-01 3.109091751858628e-01 2.92774e-10 1.65271e-09 3 1.066704082915111e+00 1.066704082871578e+00 4.35330e-11 7.23879e-10 ----------------------------------------------------------------------------------------------------- 10 Te 1 -8.979740807911778e-01 -8.979740799217605e-01 8.69417e-10 1.74605e-09 2 -4.812364166206639e-01 -4.812364168928090e-01 2.72145e-10 4.14379e-09 3 1.488120449116843e-01 1.488120450709313e-01 1.59247e-10 8.23758e-11 ----------------------------------------------------------------------------------------------------- 11 Cd 1 1.596492700739671e-02 1.596492700762965e-02 2.32946e-13 3.34913e-10 2 -1.808128114630814e-01 -1.808128144216470e-01 2.95857e-09 1.57139e-09 3 8.006093577484937e-01 8.006093507442761e-01 7.00422e-09 1.49404e-08 * ----------------------------------------------------------------------------------------------------- 12 Te 1 1.164363720284361e+00 1.164363720660967e+00 3.76606e-10 1.37917e-09 2 -8.494480102693919e-01 -8.494480103197874e-01 5.03956e-11 4.25423e-10 3 -2.249598298120342e-01 -2.249598290982391e-01 7.13795e-10 2.49822e-09 ----------------------------------------------------------------------------------------------------- 13 Cd 1 2.242213806604071e-01 2.242213805100031e-01 1.50404e-10 5.45969e-08 * 2 -1.114950350550602e-01 -1.114950345716223e-01 4.83438e-10 8.41088e-10 3 1.727428895922676e-01 1.727428895543825e-01 3.78852e-11 5.99351e-10 ----------------------------------------------------------------------------------------------------- 14 Cd 1 -9.123413857636029e-02 -9.123413802505610e-02 5.51304e-10 4.78066e-09 2 -7.151022889907485e-02 -7.151022899837089e-02 9.92960e-11 6.31324e-09 3 -6.355366490479576e-01 -6.355366490928234e-01 4.48658e-11 2.65432e-09 ----------------------------------------------------------------------------------------------------- 15 Te 1 5.115520891363208e-01 5.115520890112195e-01 1.25101e-10 5.94103e-09 2 -8.056374227355245e-01 -8.056374228617921e-01 1.26268e-10 4.94274e-09 3 1.902880258018196e-01 1.902880263567348e-01 5.54915e-10 1.63498e-09 ----------------------------------------------------------------------------------------------------- 16 Cd 1 -1.154454741727551e+00 -1.154454741040705e+00 6.86846e-10 2.80916e-09 2 6.420503517533974e-01 6.420503517729458e-01 1.95484e-11 2.21022e-09 3 2.196141262377672e-02 2.196141279031488e-02 1.66538e-10 7.74729e-09 ----------------------------------------------------------------------------------------------------- 17 Cd 1 6.862593425017209e-02 6.862593398765722e-02 2.62515e-10 2.87367e-09 2 1.291940225175671e-01 1.291940225574711e-01 3.99040e-11 1.97564e-09 3 4.122939721272832e-01 4.122939723983031e-01 2.71020e-10 8.29392e-09 ----------------------------------------------------------------------------------------------------- 18 Te 1 -6.932373430399408e-01 -6.932373425389614e-01 5.00979e-10 6.72110e-10 2 5.312296255970475e-01 5.312296263748335e-01 7.77786e-10 2.80795e-09 3 6.379849432109229e-02 6.379849451203644e-02 1.90944e-10 1.37874e-08 ----------------------------------------------------------------------------------------------------- 19 Cd 1 -4.040692117134019e-01 -4.040692113151227e-01 3.98279e-10 7.24571e-10 2 4.288503335133032e-01 4.288503341534067e-01 6.40104e-10 3.00418e-09 3 -4.701937887089371e-01 -4.701937880481101e-01 6.60827e-10 4.92707e-09 ----------------------------------------------------------------------------------------------------- 20 Cd 1 3.411931243815358e-01 3.411931243923022e-01 1.07664e-11 6.77117e-11 2 -2.408435420360631e-01 -2.408435421668750e-01 1.30812e-10 7.67472e-10 3 -1.083849493350458e-01 -1.083849482931409e-01 1.04190e-09 1.81619e-09 ----------------------------------------------------------------------------------------------------- 21 Cd 1 6.804923267506708e-01 6.804923263048154e-01 4.45855e-10 2.08160e-09 2 -3.058443758753004e-01 -3.058443757802431e-01 9.50572e-11 1.95035e-09 3 5.563488212811435e-01 5.563488209423095e-01 3.38834e-10 4.15834e-09 ----------------------------------------------------------------------------------------------------- 22 Te 1 9.439841665085943e-01 9.439841676720720e-01 1.16348e-09 1.49887e-09 2 -1.070824227063490e+00 -1.070824226044431e+00 1.01906e-09 2.31060e-09 3 7.664203777353436e-02 7.664203745911809e-02 3.14416e-10 6.21354e-09 ----------------------------------------------------------------------------------------------------- 23 Te 1 -1.307364196083748e-01 -1.307364203115796e-01 7.03205e-10 1.90023e-09 2 8.606917575388149e-01 8.606917570062295e-01 5.32585e-10 5.96462e-10 3 -1.148868483529637e+00 -1.148868483095765e+00 4.33872e-10 8.69715e-10 ----------------------------------------------------------------------------------------------------- 24 Cd 1 -1.255745161214642e+00 -1.255745161309943e+00 9.53002e-11 9.81287e-09 2 4.598091631798773e-01 4.598091614856634e-01 1.69421e-09 4.87712e-09 3 6.076302570364682e-01 6.076302557426226e-01 1.29385e-09 3.87231e-09 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -5.017329557579132e-01 -5.017329546981857e-01 1.05973e-09 3.18155e-09 2 7.791652472799070e-02 7.791652397407611e-02 7.53915e-10 1.93025e-09 3 -4.352920603529500e-01 -4.352920600311577e-01 3.21792e-10 5.21349e-08 * ----------------------------------------------------------------------------------------------------- 26 Te 1 -5.498297242789076e-01 -5.498297244327029e-01 1.53795e-10 1.39785e-09 2 -5.304024357291274e-01 -5.304024354887427e-01 2.40385e-10 5.44707e-09 3 -2.373728657071622e-01 -2.373728646846360e-01 1.02253e-09 5.40343e-09 ----------------------------------------------------------------------------------------------------- 27 Te 1 8.503867474724424e-01 8.503867461350976e-01 1.33734e-09 4.53484e-09 2 -2.509922182896441e-01 -2.509922189700228e-01 6.80379e-10 3.38676e-09 3 7.922842563630618e-02 7.922842528371783e-02 3.52588e-10 2.83285e-09 ----------------------------------------------------------------------------------------------------- 28 Cd 1 1.144721268990284e-01 1.144721269368406e-01 3.78121e-11 1.86383e-09 2 2.015054493650590e-01 2.015054488165780e-01 5.48481e-10 1.46760e-09 3 -4.075041531280911e-01 -4.075041535418115e-01 4.13720e-10 8.51046e-10 ----------------------------------------------------------------------------------------------------- 29 Te 1 -1.044320849857292e+00 -1.044320849788647e+00 6.86449e-11 3.68039e-09 2 -6.558123815983967e-01 -6.558123809256238e-01 6.72773e-10 3.67605e-09 3 1.938017845920715e-01 1.938017850343754e-01 4.42304e-10 4.02009e-09 ----------------------------------------------------------------------------------------------------- 30 Cd 1 6.827241603609948e-01 6.827241606145869e-01 2.53592e-10 9.03152e-10 2 5.151790463686117e-01 5.151790462700397e-01 9.85719e-11 1.20673e-09 3 -2.231198188649941e-01 -2.231198183964944e-01 4.68500e-10 7.40901e-10 ----------------------------------------------------------------------------------------------------- 31 Cd 1 4.111370278013672e-01 4.111370276560401e-01 1.45327e-10 2.91049e-09 2 -2.541677271749610e-01 -2.541677284804342e-01 1.30547e-09 4.61255e-09 3 5.774103929761099e-01 5.774103927950525e-01 1.81057e-10 1.46173e-09 ----------------------------------------------------------------------------------------------------- 32 Te 1 -3.793984844934880e-01 -3.793984843306456e-01 1.62842e-10 2.21659e-08 * 2 -2.889374091173169e-01 -2.889374089939505e-01 1.23366e-10 2.87304e-09 3 -4.168011304873881e-01 -4.168011304084664e-01 7.89217e-11 1.28223e-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 = 11, direction = 2: |F_model - F_numer| error = ----------------------- = 1.63626e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.47920e-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 6.47920e-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.