!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_Ackland_Mendelev_FeP__MO_884343146310_004 Supported species : Fe P 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 = Fe | a0 = 3.65840435028 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.826104780545250e-01 1.826104780941329e-01 3.96079e-11 1.42324e-09 2 -8.042880552193542e-02 -8.042880578822453e-02 2.66289e-10 2.14316e-09 3 -3.536362843713624e-01 -3.536362844861248e-01 1.14762e-10 1.60835e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.371004047813113e-01 -5.371004043461889e-01 4.35122e-10 7.10156e-09 2 6.470094154311458e-01 6.470094149776904e-01 4.53455e-10 2.57590e-07 * 3 6.417780678023850e-01 6.417780675828602e-01 2.19525e-10 1.80393e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 5.328796352204825e-01 5.328796362618183e-01 1.04134e-09 2.53645e-09 2 4.344962036333769e-01 4.344962044365737e-01 8.03197e-10 4.84878e-09 3 6.481550712598412e-01 6.481550708157744e-01 4.44067e-10 3.47884e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 6.826576749904977e-01 6.826576769323882e-01 1.94189e-09 1.61206e-09 2 3.911240620475821e-01 3.911240621935083e-01 1.45926e-10 8.18737e-09 3 6.467893798333658e-01 6.467893792351799e-01 5.98186e-10 2.68752e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.916510617256980e-01 2.916510615372913e-01 1.88407e-10 5.68757e-09 2 1.825788889419952e-01 1.825788884109716e-01 5.31024e-10 5.07694e-09 3 -6.997792768855475e-02 -6.997792790953389e-02 2.20979e-10 4.43916e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.259771869333830e-01 -7.259771873525211e-01 4.19138e-10 3.63323e-09 2 3.689657058484012e-01 3.689657047402848e-01 1.10812e-09 3.16019e-09 3 7.088686705623887e-01 7.088686696709807e-01 8.91408e-10 1.60034e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.329219491539582e+00 1.329219489453084e+00 2.08650e-09 7.31100e-09 2 -2.187314722031029e+00 -2.187314721464944e+00 5.66085e-10 3.53760e-09 3 -2.985605928286298e+00 -2.985605927662659e+00 6.23639e-10 3.89755e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.529087171684231e+00 -1.529087171644195e+00 4.00353e-11 4.86268e-09 2 -3.024563013609406e-01 -3.024563017323456e-01 3.71405e-10 1.93155e-09 3 -1.094381114016467e+00 -1.094381114572876e+00 5.56409e-10 6.93337e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.724773054307988e-01 1.724773051357021e-01 2.95097e-10 1.97299e-09 2 -1.972738714242954e+00 -1.972738713798521e+00 4.44433e-10 2.30597e-09 3 -1.603913338422096e+00 -1.603913338629071e+00 2.06975e-10 1.40831e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -9.661965013235545e-01 -9.661965023074705e-01 9.83916e-10 3.78743e-09 2 9.608081376909496e-01 9.608081378957786e-01 2.04829e-10 3.76061e-09 3 -1.214408248530685e+00 -1.214408249703182e+00 1.17250e-09 1.90713e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.657536886926118e-01 -4.657536897217823e-01 1.02917e-09 2.22803e-09 2 -1.408357432082301e+00 -1.408357432724357e+00 6.42056e-10 7.22328e-09 3 1.056085891561899e+00 1.056085892894052e+00 1.33215e-09 1.70177e-08 ----------------------------------------------------------------------------------------------------- 12 Fe 1 2.772449015879062e-01 2.772449001156410e-01 1.47227e-09 3.43706e-09 2 1.788638117077387e+00 1.788638117132187e+00 5.47995e-11 5.78807e-09 3 1.671736165443948e+00 1.671736165719553e+00 2.75605e-10 3.36769e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.995725211580189e-01 -8.995725222932078e-01 1.13519e-09 1.75508e-09 2 -1.881293862404985e+00 -1.881293863784541e+00 1.37956e-09 7.48476e-09 3 -2.703835024995103e+00 -2.703835026695723e+00 1.70062e-09 9.59118e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.026585369775156e-01 1.026585387575458e-01 1.78003e-09 3.29490e-10 2 5.370183636945072e-01 5.370183640530959e-01 3.58589e-10 4.72366e-09 3 -2.471958641358321e-02 -2.471958802674567e-02 1.61316e-09 2.54161e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.513751552447018e+00 2.513751549906969e+00 2.54005e-09 2.83511e-09 2 -1.048434013830343e+00 -1.048434014400471e+00 5.70129e-10 2.25220e-09 3 8.851394992207198e-01 8.851394995919216e-01 3.71202e-10 1.04916e-08 ----------------------------------------------------------------------------------------------------- 16 Fe 1 8.489830661418512e-01 8.489830659989824e-01 1.42869e-10 7.96811e-09 2 1.761315943801153e+00 1.761315943642736e+00 1.58417e-10 1.69883e-09 3 1.083981625474235e+00 1.083981624013437e+00 1.46080e-09 1.38838e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 6.754500679493756e-01 6.754500678721700e-01 7.72056e-11 1.05222e-09 2 6.219272037989076e-01 6.219272037789093e-01 1.99983e-11 3.80429e-09 3 -1.010583009596077e-01 -1.010582994411863e-01 1.51842e-09 8.52784e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -8.778874877031014e-01 -8.778874879558427e-01 2.52741e-10 2.64255e-09 2 3.344050290589113e-01 3.344050296833908e-01 6.24480e-10 6.80320e-09 3 1.212820097143303e+00 1.212820096093456e+00 1.04985e-09 5.74948e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.153999730289411e-01 2.153999730190974e-01 9.84371e-12 1.26567e-09 2 6.599320963750355e-01 6.599320964670667e-01 9.20313e-11 2.20545e-07 * 3 -7.656415278260955e-01 -7.656415273947348e-01 4.31361e-10 6.61418e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 7.915627801583942e-01 7.915627807226636e-01 5.64269e-10 4.50811e-09 2 4.584930213087457e-01 4.584930203778038e-01 9.30942e-10 1.53538e-08 3 -9.780117422397229e-01 -9.780117419346359e-01 3.05087e-10 1.43033e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.875037652625827e+00 -1.875037650801668e+00 1.82416e-09 1.99844e-09 2 -2.688235926611575e-02 -2.688235909490711e-02 1.71209e-10 2.77105e-09 3 1.670291683489732e+00 1.670291684009217e+00 5.19485e-10 8.15321e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 3.011126294972724e-01 3.011126300533448e-01 5.56072e-10 2.51157e-09 2 2.224866817784692e+00 2.224866817546017e+00 2.38676e-10 6.59453e-10 3 2.434879325548303e+00 2.434879327129626e+00 1.58132e-09 1.15779e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -5.790017118751832e-01 -5.790017120262715e-01 1.51088e-10 2.81198e-09 2 4.599657728047267e-01 4.599657729569501e-01 1.52223e-10 2.83570e-09 3 -3.828575553581785e-01 -3.828575557398969e-01 3.81718e-10 2.08538e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.462679953115781e-01 3.462679926748723e-01 2.63671e-09 1.99047e-09 2 -2.088295541933763e-02 -2.088295543607445e-02 1.67368e-11 7.45579e-09 3 -1.040151282636899e+00 -1.040151282031856e+00 6.05043e-10 7.44627e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.949283084408103e-01 -2.949283085400206e-01 9.92103e-11 4.25461e-09 2 -1.093409620359336e+00 -1.093409619888937e+00 4.70400e-10 1.02857e-08 3 1.904546074062804e-01 1.904546055243492e-01 1.88193e-09 3.66934e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.053270795297465e+00 -1.053270796067844e+00 7.70379e-10 1.51804e-09 2 9.167948121833938e-01 9.167948093049169e-01 2.87848e-09 3.83010e-09 3 -1.342925667263470e+00 -1.342925665150497e+00 2.11297e-09 6.82814e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.276881111279595e+00 1.276881111550377e+00 2.70783e-10 9.88483e-09 2 -3.354198571688698e+00 -3.354198571836183e+00 1.47485e-10 8.34815e-09 3 3.823720160083714e-01 3.823720168662200e-01 8.57849e-10 9.19538e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.257046644181274e+00 -1.257046644782967e+00 6.01692e-10 1.26467e-09 2 1.355323428390579e+00 1.355323428349639e+00 4.09399e-11 3.19864e-09 3 -1.982536987834139e-01 -1.982536988325357e-01 4.91219e-11 6.23240e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.273244063286358e-01 -4.273244067405353e-01 4.11900e-10 8.22130e-09 2 -1.149880768312820e+00 -1.149880768909478e+00 5.96658e-10 2.22861e-09 3 8.133539425087177e-01 8.133539434415692e-01 9.32851e-10 2.62329e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 5.383312214768857e-03 5.383311848903228e-03 3.65866e-10 2.95736e-09 2 7.736531118649755e-01 7.736531109807075e-01 8.84268e-10 1.91372e-09 3 2.951895973406374e-01 2.951895972604557e-01 8.01818e-11 3.76898e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.533023486593281e-01 1.533023489131080e-01 2.53780e-10 2.77681e-09 2 -9.559197815268690e-01 -9.559197815047124e-01 2.21566e-11 1.71413e-09 3 -2.037352886773898e-01 -2.037352887360502e-01 5.86604e-11 4.89040e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 7.886905588102793e-01 7.886905589635755e-01 1.53296e-10 6.79446e-09 2 6.048817763111960e-01 6.048817767495613e-01 4.38365e-10 1.74264e-09 3 7.212168758647972e-01 7.212168748452836e-01 1.01951e-09 5.06962e-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 dicontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = --------------------------------- = 6.79629e-08 max{(|F_model|+|F_numer|)/2, 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 = P | a0 = 4.69809913635 | (Configuration in file "config-P.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 1.002729286875415e-01 1.002729287738724e-01 8.63309e-11 6.68224e-08 * 2 -4.076561697962825e-02 -4.076561711303709e-02 1.33409e-10 3.22202e-09 3 2.506164070014143e-02 2.506164056895395e-02 1.31187e-10 1.79373e-10 ----------------------------------------------------------------------------------------------------- 2 P 1 -5.714703733418169e-01 -5.714703734675601e-01 1.25743e-10 1.19071e-09 2 2.377709224284262e-01 2.377709219619520e-01 4.66474e-10 6.49015e-10 3 4.504173591443558e-01 4.504173595935675e-01 4.49212e-10 1.41010e-09 ----------------------------------------------------------------------------------------------------- 3 P 1 -4.509170889076123e-01 -4.509170887668528e-01 1.40760e-10 2.13742e-09 2 3.536800728164526e-01 3.536800726322381e-01 1.84215e-10 1.47661e-09 3 -1.216878643558088e-01 -1.216878642858528e-01 6.99560e-11 4.03667e-10 ----------------------------------------------------------------------------------------------------- 4 P 1 5.697045806688414e-01 5.697045806439415e-01 2.49000e-11 8.89133e-10 2 1.215201089131406e-01 1.215201090226486e-01 1.09508e-10 1.81999e-09 3 2.748321442498374e-01 2.748321442643226e-01 1.44852e-11 2.79822e-10 ----------------------------------------------------------------------------------------------------- 5 P 1 1.257042828760271e-01 1.257042822055832e-01 6.70444e-10 4.82738e-10 2 7.379087511632076e-02 7.379087504547369e-02 7.08471e-11 4.48041e-08 * 3 4.932540672180035e-01 4.932540671217193e-01 9.62841e-11 5.30814e-10 ----------------------------------------------------------------------------------------------------- 6 P 1 -2.472515595811074e-01 -2.472515595103094e-01 7.07980e-11 2.80458e-09 2 1.193247287420048e-01 1.193247290401307e-01 2.98126e-10 2.35794e-09 3 -4.848382638207838e-01 -4.848382640103920e-01 1.89608e-10 2.59259e-09 ----------------------------------------------------------------------------------------------------- 7 P 1 -2.726644619749326e-01 -2.726644618877787e-01 8.71540e-11 7.15318e-10 2 -1.313736765886785e-01 -1.313736765716325e-01 1.70459e-11 3.87065e-10 3 3.900278567808709e-01 3.900278571885834e-01 4.07712e-10 1.30076e-09 ----------------------------------------------------------------------------------------------------- 8 P 1 -4.197972060691815e-01 -4.197972058147646e-01 2.54417e-10 8.03610e-10 2 6.762461373264044e-01 6.762461370655767e-01 2.60828e-10 2.99641e-09 3 -1.600789577709095e+00 -1.600789577687165e+00 2.19300e-11 3.08618e-09 ----------------------------------------------------------------------------------------------------- 9 P 1 5.207377110559417e-01 5.207377108704579e-01 1.85484e-10 1.41235e-09 2 -2.270759391068114e-02 -2.270759394814042e-02 3.74593e-11 6.57422e-10 3 5.435893841178017e-01 5.435893842531803e-01 1.35379e-10 1.07001e-09 ----------------------------------------------------------------------------------------------------- 10 P 1 1.195363925459399e-01 1.195363925083980e-01 3.75419e-11 3.45562e-09 2 -5.272796262179016e-01 -5.272796259909801e-01 2.26921e-10 2.25206e-09 3 4.396022259144405e-01 4.396022258207620e-01 9.36785e-11 1.18525e-09 ----------------------------------------------------------------------------------------------------- 11 P 1 5.581359554020442e-01 5.581359551840795e-01 2.17965e-10 1.29111e-09 2 1.777675169481357e-01 1.777675157019598e-01 1.24618e-09 2.39259e-09 3 -2.689234971310976e-01 -2.689234969413777e-01 1.89720e-10 1.22564e-09 ----------------------------------------------------------------------------------------------------- 12 P 1 2.131581846452303e-01 2.131581844676547e-01 1.77576e-10 9.47814e-10 2 -3.849702248576777e-01 -3.849702245228393e-01 3.34838e-10 1.65691e-09 3 7.330278413862851e-02 7.330278434935138e-02 2.10723e-10 3.28679e-09 ----------------------------------------------------------------------------------------------------- 13 P 1 -3.969540254000928e-01 -3.969540250449284e-01 3.55164e-10 1.76240e-09 2 7.936965536526834e-02 7.936965530517021e-02 6.00981e-11 1.16552e-09 3 -5.578424755642011e-01 -5.578424754435997e-01 1.20601e-10 8.77790e-10 ----------------------------------------------------------------------------------------------------- 14 P 1 4.561176633120179e-02 4.561176597942218e-02 3.51780e-10 3.26943e-10 2 -3.572587058344123e-01 -3.572587057504121e-01 8.40002e-11 4.39787e-10 3 1.099715674932637e-02 1.099715689424391e-02 1.44918e-10 8.62253e-10 ----------------------------------------------------------------------------------------------------- 15 P 1 1.067176056315748e+00 1.067176056405789e+00 9.00402e-11 1.96653e-09 2 5.497927438213210e-01 5.497927436335678e-01 1.87753e-10 1.49081e-09 3 4.862539609004946e-01 4.862539597191921e-01 1.18130e-09 2.06520e-09 ----------------------------------------------------------------------------------------------------- 16 P 1 -7.551453550505289e-01 -7.551453547436194e-01 3.06909e-10 1.37723e-09 2 2.893041970611005e-01 2.893041958447823e-01 1.21632e-09 2.23707e-09 3 7.697368879249397e-01 7.697368882823764e-01 3.57437e-10 3.61556e-09 ----------------------------------------------------------------------------------------------------- 17 P 1 5.897535624618866e-01 5.897535626356220e-01 1.73735e-10 5.56766e-09 2 4.990553626561920e-01 4.990553631451158e-01 4.88924e-10 5.94608e-10 3 -1.124270678180160e-01 -1.124270681768918e-01 3.58876e-10 7.14010e-10 ----------------------------------------------------------------------------------------------------- 18 P 1 -5.222020965494595e-01 -5.222020959526104e-01 5.96849e-10 3.07059e-09 2 -4.101561716271812e-01 -4.101561717420740e-01 1.14893e-10 2.01492e-09 3 -3.646395788307685e-01 -3.646395789703215e-01 1.39553e-10 1.06392e-09 ----------------------------------------------------------------------------------------------------- 19 P 1 -6.673117152103811e-01 -6.673117148152391e-01 3.95142e-10 1.46742e-09 2 -6.596374613322030e-02 -6.596374609682594e-02 3.63944e-11 2.17657e-09 3 -4.518100031197413e-01 -4.518100031624985e-01 4.27572e-11 6.86597e-10 ----------------------------------------------------------------------------------------------------- 20 P 1 4.465290781855726e-01 4.465290784345989e-01 2.49026e-10 1.40086e-09 2 4.554855426113778e-02 4.554855433407518e-02 7.29374e-11 2.41453e-09 3 -3.320191749881219e-01 -3.320191751118490e-01 1.23727e-10 7.56085e-10 ----------------------------------------------------------------------------------------------------- 21 P 1 -3.051078199120361e-01 -3.051078200927979e-01 1.80762e-10 1.93782e-09 2 -1.819043581580013e+00 -1.819043581385330e+00 1.94683e-10 6.83854e-10 3 9.749079406779065e-01 9.749079409271773e-01 2.49271e-10 6.69122e-10 ----------------------------------------------------------------------------------------------------- 22 P 1 1.716897757804576e+00 1.716897757696232e+00 1.08344e-10 7.14976e-10 2 -3.881799390803949e-01 -3.881799384554640e-01 6.24931e-10 1.54344e-09 3 -1.820173659974562e-01 -1.820173659198209e-01 7.76353e-11 2.02039e-09 ----------------------------------------------------------------------------------------------------- 23 P 1 -5.286041487813187e-01 -5.286041486449835e-01 1.36335e-10 5.26226e-10 2 4.975552606926852e-01 4.975552611097562e-01 4.17071e-10 1.54913e-09 3 -5.265653679156665e-01 -5.265653672041881e-01 7.11478e-10 6.86280e-10 ----------------------------------------------------------------------------------------------------- 24 P 1 4.223366113577147e-01 4.223366113551165e-01 2.59825e-12 9.81977e-10 2 5.891938456882748e-01 5.891938451861906e-01 5.02084e-10 7.51023e-10 3 9.845508216269229e-01 9.845508214701453e-01 1.56778e-10 1.00042e-09 ----------------------------------------------------------------------------------------------------- 25 P 1 5.244572275338529e-01 5.244572277431138e-01 2.09261e-10 1.37172e-09 2 -7.952491281688891e-02 -7.952491279289658e-02 2.39923e-11 7.13221e-10 3 3.145541252948248e-01 3.145541256938226e-01 3.98998e-10 2.73059e-10 ----------------------------------------------------------------------------------------------------- 26 P 1 -7.291092020575224e-01 -7.291092026413409e-01 5.83819e-10 2.11592e-09 2 -5.138863120486283e-01 -5.138863117120591e-01 3.36569e-10 7.69872e-10 3 -1.058055777003448e+00 -1.058055777407903e+00 4.04456e-10 2.35678e-09 ----------------------------------------------------------------------------------------------------- 27 P 1 -6.079975576276782e-01 -6.079975577030331e-01 7.53549e-11 1.87957e-09 2 -7.841672488956170e-02 -7.841672462609683e-02 2.63465e-10 1.82916e-09 3 -2.506923438723718e-01 -2.506923437188556e-01 1.53516e-10 5.03746e-10 ----------------------------------------------------------------------------------------------------- 28 P 1 3.122363776054998e-01 3.122363778235988e-01 2.18099e-10 1.05868e-09 2 -4.169149099646298e-01 -4.169149101218395e-01 1.57210e-10 8.13607e-10 3 -3.001795953166871e-01 -3.001795952950514e-01 2.16357e-11 6.31591e-10 ----------------------------------------------------------------------------------------------------- 29 P 1 -8.378481665973123e-01 -8.378481662875035e-01 3.09809e-10 2.40419e-09 2 1.400183002156022e+00 1.400183001992683e+00 1.63340e-10 8.98804e-10 3 3.272278916185124e-01 3.272278915893027e-01 2.92097e-11 2.58895e-09 ----------------------------------------------------------------------------------------------------- 30 P 1 -6.396979145485016e-01 -6.396979144039809e-01 1.44521e-10 7.75766e-10 2 -6.915245203296566e-01 -6.915245199530109e-01 3.76646e-10 1.47649e-09 3 1.773046282985340e-02 1.773046280245645e-02 2.73969e-11 2.85916e-10 ----------------------------------------------------------------------------------------------------- 31 P 1 -4.667214033213900e-01 -4.667214034423926e-01 1.21003e-10 5.29386e-10 2 3.466621839934284e-01 3.466621838895889e-01 1.03840e-10 5.04081e-10 3 -2.743833911628161e-01 -2.743833912730936e-01 1.10278e-10 3.99508e-10 ----------------------------------------------------------------------------------------------------- 32 P 1 1.086551621453253e+00 1.086551621415506e+00 3.77469e-11 5.89759e-10 2 -1.287989051271619e-01 -1.287989052626995e-01 1.35538e-10 8.87194e-10 3 3.108246347192188e-01 3.108246346396777e-01 7.95411e-11 1.37859e-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 dicontinuities. Maximum error obtained for particle = 14, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.31777e-08 max{(|F_model|+|F_numer|)/2, 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 = Fe P | a0 = 3.89766173076 | (Configuration in file "config-FeP.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 8.878476200323181e-01 8.878476194372781e-01 5.95040e-10 8.43959e-09 2 8.442584814194177e-01 8.442584817815149e-01 3.62097e-10 7.83686e-09 3 1.308281016397967e+00 1.308281016183080e+00 2.14887e-10 1.89910e-09 ----------------------------------------------------------------------------------------------------- 2 P 1 1.759383390207925e+00 1.759383391492586e+00 1.28466e-09 4.60527e-09 2 -4.093102797312791e+00 -4.093102795216127e+00 2.09666e-09 5.00338e-09 3 -5.172779707729494e+00 -5.172779707529126e+00 2.00368e-10 5.69972e-09 ----------------------------------------------------------------------------------------------------- 3 P 1 9.847343656100708e-01 9.847343655383674e-01 7.17034e-11 9.10188e-09 2 -1.790952914188198e+00 -1.790952914149297e+00 3.89015e-11 2.79424e-09 3 -1.032895186304902e+00 -1.032895186146617e+00 1.58284e-10 2.74473e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -2.569408376873649e-01 -2.569408398272059e-01 2.13984e-09 6.06570e-09 2 -6.813404813653922e-01 -6.813404813598816e-01 5.51059e-12 9.47591e-10 3 -1.385824056818012e+00 -1.385824058597847e+00 1.77984e-09 3.10361e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.086780967743541e-01 -1.086780972387082e-01 4.64354e-10 9.77698e-09 2 1.022051581289841e+00 1.022051581412156e+00 1.22315e-10 8.51303e-09 3 9.442900373383305e-01 9.442900376433614e-01 3.05031e-10 1.53364e-08 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.196375088201730e+00 -1.196375089081636e+00 8.79906e-10 7.18695e-09 2 6.863785674668379e-01 6.863785679899057e-01 5.23068e-10 3.68750e-08 * 3 5.144489215168817e-01 5.144489230341656e-01 1.51728e-09 1.36533e-09 ----------------------------------------------------------------------------------------------------- 7 P 1 3.663892850051343e-01 3.663892837995761e-01 1.20556e-09 3.00243e-09 2 -8.309451096957552e-01 -8.309451101265569e-01 4.30802e-10 7.48112e-10 3 5.458152329336377e-01 5.458152336848479e-01 7.51210e-10 5.49341e-09 ----------------------------------------------------------------------------------------------------- 8 P 1 3.682991989781405e+00 3.682991990151407e+00 3.70003e-10 4.16038e-09 2 -2.039091654789055e+00 -2.039091655975874e+00 1.18682e-09 2.09984e-09 3 2.399862268500240e+00 2.399862268327318e+00 1.72922e-10 6.55931e-09 ----------------------------------------------------------------------------------------------------- 9 P 1 -4.789509540416775e+00 -4.789509541126383e+00 7.09608e-10 1.25671e-08 2 3.246178035004367e+00 3.246178035122147e+00 1.17779e-10 8.91862e-09 3 -7.447871705432886e-01 -7.447871716905666e-01 1.14728e-09 4.34300e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 7.939536968749799e-01 7.939536975819828e-01 7.07003e-10 2.74973e-09 2 -1.235318680898260e+00 -1.235318681348901e+00 4.50641e-10 5.05933e-09 3 5.077104966629348e-01 5.077104963653666e-01 2.97568e-10 6.24131e-09 ----------------------------------------------------------------------------------------------------- 11 P 1 1.265070162287788e+00 1.265070161578050e+00 7.09739e-10 5.55036e-09 2 4.580530838044571e+00 4.580530836169464e+00 1.87511e-09 5.88055e-09 3 1.139034279651833e+00 1.139034277445106e+00 2.20673e-09 4.20288e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.628893315291255e-01 4.628893320506487e-01 5.21523e-10 1.18976e-08 2 -9.701645912552573e-01 -9.701645913288427e-01 7.35854e-11 1.05603e-09 3 3.981487654168630e-01 3.981487655279367e-01 1.11074e-10 8.15240e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 3.678182951772156e-01 3.678182952047854e-01 2.75698e-11 3.08732e-09 2 4.857143324121507e-01 4.857143324788463e-01 6.66956e-11 6.77972e-10 3 1.095302037217999e+00 1.095302036798996e+00 4.19003e-10 4.51300e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -6.780076029005369e-01 -6.780076030853870e-01 1.84850e-10 5.83247e-10 2 -1.140287480560185e+00 -1.140287480786768e+00 2.26583e-10 4.11287e-09 3 7.234576476152890e-01 7.234576523955525e-01 4.78026e-09 3.11485e-09 ----------------------------------------------------------------------------------------------------- 15 P 1 2.591254841381652e-01 2.591254841140372e-01 2.41280e-11 1.40433e-08 2 -1.356641434845591e+00 -1.356641435853639e+00 1.00805e-09 3.27966e-09 3 -2.303603480189746e+00 -2.303603482936603e+00 2.74686e-09 6.70311e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -2.373267344127253e-01 -2.373267349281805e-01 5.15455e-10 3.03520e-09 2 -6.016386009706247e-02 -6.016386052727105e-02 4.30209e-10 2.40835e-09 3 -5.329582098711912e-02 -5.329582351396467e-02 2.52685e-09 1.85853e-08 * ----------------------------------------------------------------------------------------------------- 17 P 1 -7.205498406586516e-01 -7.205498400077309e-01 6.50921e-10 2.59141e-09 2 7.554825420215310e-01 7.554825422259109e-01 2.04380e-10 5.24159e-09 3 1.763542197397649e+00 1.763542197725332e+00 3.27683e-10 4.95943e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 6.417581004399739e-01 6.417581001671671e-01 2.72807e-10 4.83747e-09 2 1.164990040531525e-01 1.164990035398335e-01 5.13319e-10 3.65188e-09 3 1.582600559869853e+00 1.582600558385901e+00 1.48395e-09 9.38710e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.058541249689969e-01 -1.058541250454498e-01 7.64529e-11 3.59448e-09 2 1.673564898000738e+00 1.673564897531402e+00 4.69336e-10 4.97224e-09 3 -1.042750355429373e+00 -1.042750354100108e+00 1.32927e-09 5.71476e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.214842660177922e+00 1.214842660525843e+00 3.47921e-10 2.77231e-09 2 1.154754416937344e-01 1.154754417619544e-01 6.82200e-11 3.56507e-09 3 -1.111312573367180e+00 -1.111312573578173e+00 2.10993e-10 3.02168e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.280642314489921e-01 -1.280642299752349e-01 1.47376e-09 2.13875e-09 2 1.105726039397502e+00 1.105726039915858e+00 5.18356e-10 6.20899e-09 3 -2.751868610077788e-02 -2.751868732627794e-02 1.22550e-09 1.31407e-08 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -1.440488813548701e+00 -1.440488813633564e+00 8.48630e-11 5.95379e-09 2 5.101751995394613e-01 5.101751992091887e-01 3.30273e-10 1.22740e-08 3 2.946130465397195e-01 2.946130470610666e-01 5.21347e-10 4.57066e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.044263579127379e+00 -1.044263579184983e+00 5.76041e-11 2.06657e-09 2 9.863073962573411e-01 9.863073965615347e-01 3.04194e-10 2.91554e-09 3 -1.126532143858687e+00 -1.126532145169779e+00 1.31109e-09 7.80471e-09 ----------------------------------------------------------------------------------------------------- 24 P 1 1.016290492581796e+00 1.016290492352252e+00 2.29543e-10 3.74502e-09 2 -4.793872578460799e+00 -4.793872574634920e+00 3.82588e-09 2.91357e-09 3 -6.194431377039453e-01 -6.194431388037522e-01 1.09981e-09 7.01965e-09 ----------------------------------------------------------------------------------------------------- 25 P 1 -2.834447814823778e+00 -2.834447814728871e+00 9.49067e-11 3.35317e-09 2 -3.343627895393984e+00 -3.343627894785688e+00 6.08297e-10 2.09838e-09 3 9.550535996186243e-02 9.550536055823072e-02 5.96368e-10 1.23224e-08 ----------------------------------------------------------------------------------------------------- 26 P 1 1.818416018682203e+00 1.818416018559793e+00 1.22410e-10 1.08379e-08 2 2.835966048578573e+00 2.835966047670650e+00 9.07924e-10 6.20094e-09 3 -2.092118586992255e+00 -2.092118587500873e+00 5.08619e-10 1.68071e-09 ----------------------------------------------------------------------------------------------------- 27 P 1 -2.332608943937158e+00 -2.332608944016378e+00 7.92197e-11 2.70013e-09 2 -6.571227805835832e-01 -6.571227782955910e-01 2.28799e-09 1.80832e-08 3 8.057482634301488e-01 8.057482628609057e-01 5.69243e-10 1.16831e-09 ----------------------------------------------------------------------------------------------------- 28 P 1 -1.671173034806408e+00 -1.671173034597817e+00 2.08591e-10 2.24471e-09 2 1.252535085194595e+00 1.252535085579073e+00 3.84478e-10 8.58627e-10 3 2.132465886294121e+00 2.132465886826898e+00 5.32777e-10 1.11593e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -7.815915174943625e-01 -7.815915174423609e-01 5.20016e-11 5.48231e-10 2 -5.207892718384917e-01 -5.207892770854936e-01 5.24700e-09 3.25115e-09 3 -5.959025280797123e-01 -5.959025256616115e-01 2.41810e-09 5.31848e-09 ----------------------------------------------------------------------------------------------------- 30 P 1 9.185434972262778e-01 9.185434966058066e-01 6.20471e-10 2.45421e-09 2 3.389276517531606e+00 3.389276517326323e+00 2.05283e-10 3.68406e-09 3 -1.740423565884777e+00 -1.740423569036282e+00 3.15151e-09 3.12949e-09 ----------------------------------------------------------------------------------------------------- 31 P 1 2.677750881444878e+00 2.677750881399929e+00 4.49498e-11 6.17751e-10 2 -3.402517033130727e+00 -3.402517032886598e+00 2.44129e-10 4.05977e-09 3 1.031502064561138e+00 1.031502064195431e+00 3.65708e-10 1.90234e-09 ----------------------------------------------------------------------------------------------------- 32 P 1 -7.919254699892622e-01 -7.919254707174991e-01 7.28237e-10 4.28432e-09 2 3.309818556509711e+00 3.309818557335683e+00 8.25972e-10 5.54491e-09 3 1.766858918682801e+00 1.766858918291378e+00 3.91424e-10 7.23878e-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 dicontinuities. Maximum error obtained for particle = 21, direction = 3: |F_model - F_numer| error = --------------------------------- = 4.45334e-08 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.79629e-08 Machine precision = 2.22045e-16 Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 6.79629e-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. 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.