!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 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 1.826104780545251e-01 1.826104779672315e-01 8.72936e-11 2.08922e-09 2 -8.042880552193528e-02 -8.042880549131064e-02 3.06246e-11 1.48123e-09 3 -3.536362843713622e-01 -3.536362854542587e-01 1.08290e-09 1.15893e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.371004047813113e-01 -5.371004048615889e-01 8.02777e-11 1.48195e-09 2 6.470094154311459e-01 6.470094152401438e-01 1.91002e-10 3.55432e-09 3 6.417780678023851e-01 6.417780679617244e-01 1.59339e-10 6.82640e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 5.328796352204824e-01 5.328796336475745e-01 1.57291e-09 1.28267e-09 2 4.344962036333771e-01 4.344962037911952e-01 1.57818e-10 6.92343e-10 3 6.481550712598410e-01 6.481550706158067e-01 6.44034e-10 3.46976e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 6.826576749904980e-01 6.826576749406819e-01 4.98162e-11 2.79977e-09 2 3.911240620475822e-01 3.911240629467400e-01 8.99158e-10 3.65613e-09 3 6.467893798333658e-01 6.467893792239862e-01 6.09380e-10 4.34545e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.916510617256980e-01 2.916510621906521e-01 4.64954e-10 1.39968e-09 2 1.825788889419953e-01 1.825788886512322e-01 2.90763e-10 6.76165e-10 3 -6.997792768855469e-02 -6.997792859472615e-02 9.06171e-10 3.39889e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.259771869333830e-01 -7.259771866870897e-01 2.46293e-10 1.98826e-09 2 3.689657058484012e-01 3.689657059039458e-01 5.55447e-11 2.03070e-09 3 7.088686705623888e-01 7.088686702195537e-01 3.42835e-10 2.43927e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.329219491539581e+00 1.329219492131280e+00 5.91698e-10 1.44002e-09 2 -2.187314722031028e+00 -2.187314722592734e+00 5.61706e-10 4.36941e-09 3 -2.985605928286299e+00 -2.985605928832853e+00 5.46554e-10 5.86399e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.529087171684231e+00 -1.529087171825504e+00 1.41273e-10 1.97654e-09 2 -3.024563013609406e-01 -3.024563011410701e-01 2.19870e-10 5.18450e-09 3 -1.094381114016466e+00 -1.094381113926727e+00 8.97398e-11 1.24495e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.724773054307988e-01 1.724773050567089e-01 3.74090e-10 1.01380e-09 2 -1.972738714242954e+00 -1.972738713979486e+00 2.63468e-10 2.47610e-09 3 -1.603913338422096e+00 -1.603913338230809e+00 1.91288e-10 4.21506e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -9.661965013235545e-01 -9.661965009767862e-01 3.46768e-10 2.08252e-09 2 9.608081376909495e-01 9.608081380653238e-01 3.74374e-10 1.71140e-09 3 -1.214408248530684e+00 -1.214408248324379e+00 2.06306e-10 3.92021e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.657536886926121e-01 -4.657536898903475e-01 1.19774e-09 1.38642e-08 * 2 -1.408357432082301e+00 -1.408357432110153e+00 2.78519e-11 3.22196e-09 3 1.056085891561899e+00 1.056085891721319e+00 1.59420e-10 2.33940e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 2.772449015879062e-01 2.772449018716767e-01 2.83771e-10 9.95853e-10 2 1.788638117077387e+00 1.788638116402780e+00 6.74607e-10 5.21346e-09 3 1.671736165443948e+00 1.671736165793358e+00 3.49410e-10 4.52617e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.995725211580189e-01 -8.995725228022503e-01 1.64423e-09 3.93369e-10 2 -1.881293862404984e+00 -1.881293862429685e+00 2.47016e-11 2.10753e-09 3 -2.703835024995103e+00 -2.703835024893910e+00 1.01193e-10 7.95647e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.026585369775156e-01 1.026585367013056e-01 2.76210e-10 4.18975e-10 2 5.370183636945072e-01 5.370183637091672e-01 1.46601e-11 5.70189e-10 3 -2.471958641358318e-02 -2.471958605839786e-02 3.55185e-10 2.11083e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.513751552447018e+00 2.513751553884917e+00 1.43790e-09 6.64056e-09 2 -1.048434013830343e+00 -1.048434014319168e+00 4.88826e-10 1.16113e-09 3 8.851394992207194e-01 8.851394986904378e-01 5.30282e-10 1.66392e-07 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 8.489830661418512e-01 8.489830661420005e-01 1.49325e-13 2.54232e-09 2 1.761315943801153e+00 1.761315944786736e+00 9.85583e-10 2.84771e-09 3 1.083981625474235e+00 1.083981625890282e+00 4.16047e-10 6.95413e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 6.754500679493753e-01 6.754500682476260e-01 2.98251e-10 1.08550e-09 2 6.219272037989076e-01 6.219272042038415e-01 4.04934e-10 4.81214e-09 3 -1.010583009596077e-01 -1.010583000139454e-01 9.45662e-10 3.17317e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -8.778874877031012e-01 -8.778874873448680e-01 3.58233e-10 4.06148e-09 2 3.344050290589114e-01 3.344050291134165e-01 5.45051e-11 2.02445e-09 3 1.212820097143304e+00 1.212820097031293e+00 1.12010e-10 5.73771e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.153999730289413e-01 2.153999729255248e-01 1.03417e-10 1.79732e-09 2 6.599320963750356e-01 6.599320964222736e-01 4.72380e-11 1.82613e-09 3 -7.656415278260960e-01 -7.656415279080943e-01 8.19983e-11 2.63605e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 7.915627801583943e-01 7.915627806191557e-01 4.60761e-10 3.09448e-09 2 4.584930213087456e-01 4.584930217841983e-01 4.75453e-10 8.14240e-10 3 -9.780117422397225e-01 -9.780117423891950e-01 1.49472e-10 1.36881e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.875037652625827e+00 -1.875037652986862e+00 3.61035e-10 4.58009e-09 2 -2.688235926611584e-02 -2.688235915880250e-02 1.07313e-10 1.81741e-09 3 1.670291683489732e+00 1.670291683184850e+00 3.04882e-10 7.96308e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 3.011126294972725e-01 3.011126298174052e-01 3.20133e-10 3.46710e-09 2 2.224866817784693e+00 2.224866817788727e+00 4.03411e-12 2.94617e-09 3 2.434879325548305e+00 2.434879326165119e+00 6.16814e-10 1.20324e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -5.790017118751831e-01 -5.790017122162099e-01 3.41027e-10 3.10622e-09 2 4.599657728047267e-01 4.599657728236383e-01 1.89117e-11 1.61948e-09 3 -3.828575553581783e-01 -3.828575573342806e-01 1.97610e-09 1.27095e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.462679953115781e-01 3.462679962968869e-01 9.85309e-10 3.18092e-09 2 -2.088295541933763e-02 -2.088295582265057e-02 4.03313e-10 3.06551e-09 3 -1.040151282636899e+00 -1.040151282711026e+00 7.41271e-11 1.87002e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.949283084408104e-01 -2.949283085509234e-01 1.10113e-10 1.70952e-09 2 -1.093409620359337e+00 -1.093409620801359e+00 4.42022e-10 4.46140e-09 3 1.904546074062802e-01 1.904546035901593e-01 3.81612e-09 4.48450e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.053270795297465e+00 -1.053270795634586e+00 3.37121e-10 5.71470e-09 2 9.167948121833938e-01 9.167948136716675e-01 1.48827e-09 5.78644e-09 3 -1.342925667263470e+00 -1.342925667113755e+00 1.49714e-10 9.26930e-11 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.276881111279595e+00 1.276881110870006e+00 4.09589e-10 1.49720e-09 2 -3.354198571688697e+00 -3.354198570810475e+00 8.78222e-10 6.19839e-09 3 3.823720160083716e-01 3.823720154902319e-01 5.18140e-10 1.92704e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.257046644181274e+00 -1.257046643712416e+00 4.68859e-10 1.90986e-09 2 1.355323428390578e+00 1.355323428322898e+00 6.76805e-11 4.34998e-10 3 -1.982536987834141e-01 -1.982536989925097e-01 2.09096e-10 3.37205e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.273244063286359e-01 -4.273244079557065e-01 1.62707e-09 4.12942e-09 2 -1.149880768312820e+00 -1.149880768864955e+00 5.52135e-10 6.85948e-09 3 8.133539425087177e-01 8.133539423897163e-01 1.19001e-10 2.61109e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 5.383312214768954e-03 5.383311851453265e-03 3.63316e-10 3.00775e-09 2 7.736531118649753e-01 7.736531118946208e-01 2.96455e-11 8.21382e-10 3 2.951895973406375e-01 2.951895971149480e-01 2.25689e-10 2.21001e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.533023486593281e-01 1.533023487029932e-01 4.36651e-11 1.20019e-09 2 -9.559197815268691e-01 -9.559197818785420e-01 3.51673e-10 1.31210e-09 3 -2.037352886773897e-01 -2.037352888992293e-01 2.21840e-10 3.58940e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 7.886905588102791e-01 7.886905584588894e-01 3.51390e-10 9.33066e-09 2 6.048817763111958e-01 6.048817761267394e-01 1.84456e-10 8.24594e-10 3 7.212168758647972e-01 7.212168764960807e-01 6.31283e-10 6.75640e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 6.74893e-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 = 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 1.002729286911560e-01 3.61450e-12 6.67707e-08 * 2 -4.076561697962822e-02 -4.076561695788163e-02 2.17466e-11 1.47818e-10 3 2.506164070014145e-02 2.506164069147394e-02 8.66751e-12 2.56791e-10 ----------------------------------------------------------------------------------------------------- 2 P 1 -5.714703733418169e-01 -5.714703737206619e-01 3.78845e-10 1.46484e-09 2 2.377709224284260e-01 2.377709225033998e-01 7.49738e-11 1.78708e-10 3 4.504173591443558e-01 4.504173592580831e-01 1.13727e-10 1.24406e-09 ----------------------------------------------------------------------------------------------------- 3 P 1 -4.509170889076124e-01 -4.509170889062850e-01 1.32744e-12 2.42666e-09 2 3.536800728164526e-01 3.536800730631957e-01 2.46743e-10 1.48039e-09 3 -1.216878643558089e-01 -1.216878643153320e-01 4.04769e-11 5.54722e-10 ----------------------------------------------------------------------------------------------------- 4 P 1 5.697045806688417e-01 5.697045806385891e-01 3.02526e-11 6.64779e-10 2 1.215201089131406e-01 1.215201089269105e-01 1.37699e-11 2.85071e-10 3 2.748321442498374e-01 2.748321442675030e-01 1.76655e-11 4.39205e-10 ----------------------------------------------------------------------------------------------------- 5 P 1 1.257042828760270e-01 1.257042830646969e-01 1.88670e-10 2.96736e-10 2 7.379087511632089e-02 7.379087490554820e-02 2.10773e-10 4.46411e-08 * 3 4.932540672180035e-01 4.932540671474193e-01 7.05843e-11 4.81910e-10 ----------------------------------------------------------------------------------------------------- 6 P 1 -2.472515595811074e-01 -2.472515592426734e-01 3.38434e-10 1.62510e-09 2 1.193247287420049e-01 1.193247286462066e-01 9.57983e-11 1.93056e-09 3 -4.848382638207837e-01 -4.848382637492213e-01 7.15624e-11 1.39066e-09 ----------------------------------------------------------------------------------------------------- 7 P 1 -2.726644619749324e-01 -2.726644620951832e-01 1.20251e-10 1.27328e-09 2 -1.313736765886785e-01 -1.313736765338500e-01 5.48285e-11 9.99730e-10 3 3.900278567808709e-01 3.900278569366603e-01 1.55789e-10 1.32985e-09 ----------------------------------------------------------------------------------------------------- 8 P 1 -4.197972060691815e-01 -4.197972064424355e-01 3.73254e-10 4.38800e-10 2 6.762461373264046e-01 6.762461372492499e-01 7.71547e-11 2.13629e-09 3 -1.600789577709095e+00 -1.600789577811888e+00 1.02793e-10 8.92654e-10 ----------------------------------------------------------------------------------------------------- 9 P 1 5.207377110559417e-01 5.207377111163922e-01 6.04505e-11 1.06918e-10 2 -2.270759391068108e-02 -2.270759412876249e-02 2.18081e-10 5.66494e-10 3 5.435893841178017e-01 5.435893841212084e-01 3.40672e-12 6.42821e-10 ----------------------------------------------------------------------------------------------------- 10 P 1 1.195363925459399e-01 1.195363927878338e-01 2.41894e-10 1.53959e-09 2 -5.272796262179016e-01 -5.272796260372846e-01 1.80617e-10 1.58507e-09 3 4.396022259144404e-01 4.396022257567355e-01 1.57705e-10 1.79968e-09 ----------------------------------------------------------------------------------------------------- 11 P 1 5.581359554020442e-01 5.581359553537377e-01 4.83065e-11 3.13191e-10 2 1.777675169481357e-01 1.777675170089253e-01 6.07896e-11 2.48278e-09 3 -2.689234971310975e-01 -2.689234970316294e-01 9.94682e-11 5.91040e-10 ----------------------------------------------------------------------------------------------------- 12 P 1 2.131581846452303e-01 2.131581852256750e-01 5.80445e-10 1.33269e-09 2 -3.849702248576777e-01 -3.849702251863709e-01 3.28693e-10 3.23367e-10 3 7.330278413862851e-02 7.330278444063164e-02 3.02003e-10 4.05603e-10 ----------------------------------------------------------------------------------------------------- 13 P 1 -3.969540254000929e-01 -3.969540255473524e-01 1.47259e-10 2.61912e-10 2 7.936965536526833e-02 7.936965510622186e-02 2.59046e-10 9.68207e-10 3 -5.578424755642012e-01 -5.578424755839926e-01 1.97914e-11 5.08143e-10 ----------------------------------------------------------------------------------------------------- 14 P 1 4.561176633120190e-02 4.561176618675045e-02 1.44451e-10 8.14619e-10 2 -3.572587058344122e-01 -3.572587059276200e-01 9.32078e-11 7.58913e-11 3 1.099715674932626e-02 1.099715675156937e-02 2.24311e-12 7.49437e-10 ----------------------------------------------------------------------------------------------------- 15 P 1 1.067176056315748e+00 1.067176056314838e+00 9.10827e-13 3.84887e-10 2 5.497927438213212e-01 5.497927435279065e-01 2.93415e-10 7.10665e-10 3 4.862539609004946e-01 4.862539607371589e-01 1.63336e-10 1.23214e-09 ----------------------------------------------------------------------------------------------------- 16 P 1 -7.551453550505290e-01 -7.551453550715542e-01 2.10252e-11 3.54542e-10 2 2.893041970611004e-01 2.893041973010004e-01 2.39900e-10 8.68325e-10 3 7.697368879249396e-01 7.697368884897700e-01 5.64830e-10 7.78021e-10 ----------------------------------------------------------------------------------------------------- 17 P 1 5.897535624618867e-01 5.897535625008945e-01 3.90078e-11 2.40199e-10 2 4.990553626561919e-01 4.990553624444488e-01 2.11743e-10 1.17859e-09 3 -1.124270678180161e-01 -1.124270679142291e-01 9.62130e-11 9.51928e-10 ----------------------------------------------------------------------------------------------------- 18 P 1 -5.222020965494597e-01 -5.222020971643156e-01 6.14856e-10 1.75041e-09 2 -4.101561716271811e-01 -4.101561718345079e-01 2.07327e-10 2.09023e-09 3 -3.646395788307685e-01 -3.646395785323399e-01 2.98429e-10 1.02966e-09 ----------------------------------------------------------------------------------------------------- 19 P 1 -6.673117152103812e-01 -6.673117151860216e-01 2.43596e-11 1.28684e-09 2 -6.596374613322034e-02 -6.596374607765416e-02 5.55662e-11 1.07506e-10 3 -4.518100031197412e-01 -4.518100031318356e-01 1.20944e-11 1.78850e-09 ----------------------------------------------------------------------------------------------------- 20 P 1 4.465290781855725e-01 4.465290781698716e-01 1.57009e-11 5.01680e-10 2 4.554855426113780e-02 4.554855432918423e-02 6.80464e-11 9.20643e-10 3 -3.320191749881219e-01 -3.320191749682129e-01 1.99091e-11 1.00192e-09 ----------------------------------------------------------------------------------------------------- 21 P 1 -3.051078199120360e-01 -3.051078200163205e-01 1.04285e-10 1.85198e-10 2 -1.819043581580013e+00 -1.819043581445325e+00 1.34688e-10 3.91092e-10 3 9.749079406779073e-01 9.749079406838638e-01 5.95646e-12 1.39326e-09 ----------------------------------------------------------------------------------------------------- 22 P 1 1.716897757804576e+00 1.716897757728914e+00 7.56621e-11 5.88619e-10 2 -3.881799390803950e-01 -3.881799389552205e-01 1.25174e-10 3.37056e-10 3 -1.820173659974562e-01 -1.820173661800625e-01 1.82606e-10 2.44498e-09 ----------------------------------------------------------------------------------------------------- 23 P 1 -5.286041487813186e-01 -5.286041487546806e-01 2.66379e-11 3.61997e-10 2 4.975552606926852e-01 4.975552605987928e-01 9.38924e-11 2.15479e-10 3 -5.265653679156667e-01 -5.265653673145581e-01 6.01109e-10 8.15897e-10 ----------------------------------------------------------------------------------------------------- 24 P 1 4.223366113577146e-01 4.223366115015152e-01 1.43801e-10 1.59460e-09 2 5.891938456882749e-01 5.891938456280679e-01 6.02071e-11 3.17991e-10 3 9.845508216269230e-01 9.845508215523180e-01 7.46050e-11 4.78779e-10 ----------------------------------------------------------------------------------------------------- 25 P 1 5.244572275338530e-01 5.244572277540610e-01 2.20208e-10 8.68728e-10 2 -7.952491281688881e-02 -7.952491276210887e-02 5.47799e-11 1.21657e-09 3 3.145541252948248e-01 3.145541251334168e-01 1.61408e-10 8.44625e-10 ----------------------------------------------------------------------------------------------------- 26 P 1 -7.291092020575224e-01 -7.291092019764572e-01 8.10652e-11 2.73795e-10 2 -5.138863120486283e-01 -5.138863119124993e-01 1.36129e-10 3.17069e-10 3 -1.058055777003448e+00 -1.058055776852574e+00 1.50874e-10 1.48633e-09 ----------------------------------------------------------------------------------------------------- 27 P 1 -6.079975576276779e-01 -6.079975575697999e-01 5.78780e-11 2.71617e-10 2 -7.841672488956161e-02 -7.841672472815667e-02 1.61405e-10 5.80204e-10 3 -2.506923438723718e-01 -2.506923437901446e-01 8.22272e-11 1.30103e-09 ----------------------------------------------------------------------------------------------------- 28 P 1 3.122363776054997e-01 3.122363775745882e-01 3.09115e-11 5.12912e-10 2 -4.169149099646298e-01 -4.169149099908528e-01 2.62230e-11 1.26380e-09 3 -3.001795953166871e-01 -3.001795952747658e-01 4.19213e-11 5.45241e-10 ----------------------------------------------------------------------------------------------------- 29 P 1 -8.378481665973124e-01 -8.378481667500879e-01 1.52775e-10 1.90330e-09 2 1.400183002156023e+00 1.400183002179923e+00 2.39004e-11 4.25890e-11 3 3.272278916185124e-01 3.272278916013188e-01 1.71936e-11 1.96297e-09 ----------------------------------------------------------------------------------------------------- 30 P 1 -6.396979145485016e-01 -6.396979145542545e-01 5.75295e-12 5.10006e-10 2 -6.915245203296567e-01 -6.915245216767256e-01 1.34707e-09 8.92001e-10 3 1.773046282985336e-02 1.773046281495317e-02 1.49002e-11 9.05304e-10 ----------------------------------------------------------------------------------------------------- 31 P 1 -4.667214033213901e-01 -4.667214034734582e-01 1.52068e-10 1.06394e-09 2 3.466621839934284e-01 3.466621835634052e-01 4.30023e-10 4.27900e-10 3 -2.743833911628161e-01 -2.743833910039323e-01 1.58884e-10 1.82546e-09 ----------------------------------------------------------------------------------------------------- 32 P 1 1.086551621453253e+00 1.086551621389599e+00 6.36544e-11 9.75075e-10 2 -1.287989051271620e-01 -1.287989050793796e-01 4.77824e-11 7.64100e-11 3 3.108246347192188e-01 3.108246346931627e-01 2.60562e-11 3.66946e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 9.60390e-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 = Fe P | a0 = 3.89766173076 | (Configuration in file "config-FeP.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 8.878476200323183e-01 8.878476202748072e-01 2.42489e-10 5.59557e-09 2 8.442584814194178e-01 8.442584818308795e-01 4.11462e-10 8.52999e-09 3 1.308281016397967e+00 1.308281016653863e+00 2.55896e-10 1.97587e-10 ----------------------------------------------------------------------------------------------------- 2 P 1 1.759383390207925e+00 1.759383390614318e+00 4.06393e-10 4.35300e-09 2 -4.093102797312793e+00 -4.093102798340055e+00 1.02726e-09 1.04483e-09 3 -5.172779707729493e+00 -5.172779707319827e+00 4.09666e-10 4.78828e-09 ----------------------------------------------------------------------------------------------------- 3 P 1 9.847343656100713e-01 9.847343651722956e-01 4.37776e-10 3.36418e-10 2 -1.790952914188197e+00 -1.790952914367309e+00 1.79112e-10 2.06245e-09 3 -1.032895186304901e+00 -1.032895185908299e+00 3.96602e-10 2.20001e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -2.569408376873646e-01 -2.569408395329028e-01 1.84554e-09 3.09644e-09 2 -6.813404813653922e-01 -6.813404815955101e-01 2.30118e-10 2.26401e-09 3 -1.385824056818012e+00 -1.385824058366786e+00 1.54877e-09 1.03290e-08 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.086780967743541e-01 -1.086780967160405e-01 5.83136e-11 2.69109e-09 2 1.022051581289841e+00 1.022051580959043e+00 3.30798e-10 1.06965e-08 3 9.442900373383303e-01 9.442900371606678e-01 1.77662e-10 3.88909e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.196375088201730e+00 -1.196375088312805e+00 1.11075e-10 7.66373e-09 2 6.863785674668379e-01 6.863785700246279e-01 2.55779e-09 8.89182e-09 3 5.144489215168817e-01 5.144489225240383e-01 1.00716e-09 5.10557e-09 ----------------------------------------------------------------------------------------------------- 7 P 1 3.663892850051342e-01 3.663892835211908e-01 1.48394e-09 2.73317e-09 2 -8.309451096957552e-01 -8.309451101572913e-01 4.61536e-10 6.78812e-10 3 5.458152329336377e-01 5.458152338222323e-01 8.88595e-10 5.93458e-09 ----------------------------------------------------------------------------------------------------- 8 P 1 3.682991989781403e+00 3.682991990062551e+00 2.81148e-10 1.78855e-09 2 -2.039091654789056e+00 -2.039091653783332e+00 1.00572e-09 5.27375e-09 3 2.399862268500240e+00 2.399862268269129e+00 2.31110e-10 1.46874e-08 ----------------------------------------------------------------------------------------------------- 9 P 1 -4.789509540416777e+00 -4.789509540103268e+00 3.13509e-10 1.36896e-09 2 3.246178035004369e+00 3.246178035033836e+00 2.94671e-11 5.79014e-09 3 -7.447871705432882e-01 -7.447871705474900e-01 4.20175e-12 7.89283e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 7.939536968749797e-01 7.939536978405539e-01 9.65574e-10 5.02466e-09 2 -1.235318680898259e+00 -1.235318680626294e+00 2.71966e-10 3.07664e-09 3 5.077104966629348e-01 5.077104963749864e-01 2.87948e-10 4.29687e-09 ----------------------------------------------------------------------------------------------------- 11 P 1 1.265070162287788e+00 1.265070161884633e+00 4.03155e-10 4.27526e-09 2 4.580530838044571e+00 4.580530837976125e+00 6.84457e-11 3.98167e-09 3 1.139034279651832e+00 1.139034278907011e+00 7.44821e-10 3.32999e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.628893315291254e-01 4.628893315751543e-01 4.60290e-11 2.94122e-09 2 -9.701645912552573e-01 -9.701645910262009e-01 2.29056e-10 2.45908e-09 3 3.981487654168631e-01 3.981487649278289e-01 4.89034e-10 3.65472e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 3.678182951772157e-01 3.678182954686697e-01 2.91454e-10 1.31628e-09 2 4.857143324121505e-01 4.857143326862674e-01 2.74117e-10 1.09210e-09 3 1.095302037217999e+00 1.095302037173549e+00 4.44500e-11 4.82400e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -6.780076029005367e-01 -6.780076021921878e-01 7.08349e-10 4.28348e-09 2 -1.140287480560185e+00 -1.140287480836972e+00 2.76787e-10 2.76069e-09 3 7.234576476152891e-01 7.234576505048261e-01 2.88954e-09 1.57392e-08 * ----------------------------------------------------------------------------------------------------- 15 P 1 2.591254841381650e-01 2.591254840178544e-01 1.20311e-10 2.32391e-09 2 -1.356641434845591e+00 -1.356641439723848e+00 4.87826e-09 7.90445e-09 3 -2.303603480189746e+00 -2.303603482060437e+00 1.87069e-09 3.07109e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -2.373267344127250e-01 -2.373267356480804e-01 1.23536e-09 1.86555e-08 * 2 -6.016386009706240e-02 -6.016386036579399e-02 2.68732e-10 3.09997e-09 3 -5.329582098711874e-02 -5.329582098321983e-02 3.89892e-12 8.11113e-10 ----------------------------------------------------------------------------------------------------- 17 P 1 -7.205498406586514e-01 -7.205498406347217e-01 2.39296e-11 8.61757e-09 2 7.554825420215313e-01 7.554825427701318e-01 7.48601e-10 2.26308e-09 3 1.763542197397649e+00 1.763542197610205e+00 2.12556e-10 3.01391e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 6.417581004399739e-01 6.417581004086872e-01 3.12868e-11 4.92774e-09 2 1.164990040531526e-01 1.164990049444768e-01 8.91324e-10 8.11378e-09 3 1.582600559869853e+00 1.582600559564530e+00 3.05323e-10 2.30353e-08 * ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.058541249689967e-01 -1.058541248768078e-01 9.21889e-11 5.16008e-09 2 1.673564898000737e+00 1.673564897532176e+00 4.68561e-10 4.70169e-09 3 -1.042750355429373e+00 -1.042750354655473e+00 7.73900e-10 4.86275e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.214842660177922e+00 1.214842660526827e+00 3.48905e-10 1.78654e-09 2 1.154754416937343e-01 1.154754417754082e-01 8.16739e-11 1.66329e-10 3 -1.111312573367180e+00 -1.111312573696237e+00 3.29057e-10 1.41603e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.280642314489922e-01 -1.280642299295778e-01 1.51941e-09 2.19042e-09 2 1.105726039397502e+00 1.105726039606756e+00 2.09254e-10 2.68066e-09 3 -2.751868610077800e-02 -2.751868703020979e-02 9.29432e-10 5.70024e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -1.440488813548701e+00 -1.440488813797314e+00 2.48613e-10 5.06098e-09 2 5.101751995394614e-01 5.101751994098352e-01 1.29626e-10 4.56019e-09 3 2.946130465397196e-01 2.946130464892843e-01 5.04353e-11 1.40845e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.044263579127379e+00 -1.044263579959218e+00 8.31839e-10 9.59994e-10 2 9.863073962573410e-01 9.863073965713708e-01 3.14030e-10 2.45160e-09 3 -1.126532143858687e+00 -1.126532144184985e+00 3.26298e-10 5.83834e-09 ----------------------------------------------------------------------------------------------------- 24 P 1 1.016290492581796e+00 1.016290492575724e+00 6.07203e-12 3.53763e-09 2 -4.793872578460798e+00 -4.793872574499590e+00 3.96121e-09 7.16541e-09 3 -6.194431377039453e-01 -6.194431420379175e-01 4.33397e-09 7.01019e-09 ----------------------------------------------------------------------------------------------------- 25 P 1 -2.834447814823777e+00 -2.834447814575763e+00 2.48014e-10 1.02942e-08 2 -3.343627895393984e+00 -3.343627894702846e+00 6.91138e-10 1.56226e-09 3 9.550535996186259e-02 9.550536021420823e-02 2.52346e-10 4.50343e-09 ----------------------------------------------------------------------------------------------------- 26 P 1 1.818416018682203e+00 1.818416020413301e+00 1.73110e-09 3.25008e-09 2 2.835966048578573e+00 2.835966048445556e+00 1.33018e-10 1.56280e-09 3 -2.092118586992254e+00 -2.092118586787405e+00 2.04849e-10 1.02102e-08 ----------------------------------------------------------------------------------------------------- 27 P 1 -2.332608943937158e+00 -2.332608943646051e+00 2.91107e-10 4.55450e-09 2 -6.571227805835835e-01 -6.571227803994341e-01 1.84149e-10 2.67278e-09 3 8.057482634301486e-01 8.057482638892673e-01 4.59119e-10 9.52724e-10 ----------------------------------------------------------------------------------------------------- 28 P 1 -1.671173034806408e+00 -1.671173035034290e+00 2.27882e-10 4.55428e-10 2 1.252535085194595e+00 1.252535084927557e+00 2.67038e-10 3.00623e-09 3 2.132465886294121e+00 2.132465886636377e+00 3.42256e-10 1.74199e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -7.815915174943627e-01 -7.815915175826764e-01 8.83137e-11 2.63461e-09 2 -5.207892718384918e-01 -5.207892760320769e-01 4.19359e-09 5.89364e-09 3 -5.959025280797121e-01 -5.959025280377753e-01 4.19368e-11 5.84158e-09 ----------------------------------------------------------------------------------------------------- 30 P 1 9.185434972262776e-01 9.185434966087389e-01 6.17539e-10 3.26029e-09 2 3.389276517531605e+00 3.389276518206828e+00 6.75223e-10 1.79222e-09 3 -1.740423565884777e+00 -1.740423568067006e+00 2.18223e-09 6.07094e-09 ----------------------------------------------------------------------------------------------------- 31 P 1 2.677750881444879e+00 2.677750881182861e+00 2.62018e-10 2.02084e-09 2 -3.402517033130727e+00 -3.402517033378292e+00 2.47565e-10 1.09383e-09 3 1.031502064561139e+00 1.031502064968911e+00 4.07772e-10 3.96554e-09 ----------------------------------------------------------------------------------------------------- 32 P 1 -7.919254699892619e-01 -7.919254707739315e-01 7.84670e-10 5.14357e-09 2 3.309818556509711e+00 3.309818557296011e+00 7.86300e-10 8.76116e-09 3 1.766858918682801e+00 1.766858918045525e+00 6.37277e-10 2.52776e-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 = ----------------------- = 3.37746e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.74893e-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 6.74893e-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.