!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 Supported species : Cr Fe Ni 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 = Cr | a0 = 3.584379959106447 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 2.512089249989815e-01 2.512089249831712e-01 1.58103e-11 7.05321e-11 2 -3.603546269776333e-01 -3.603546270502933e-01 7.26600e-11 3.13232e-10 3 -5.432508826605726e-01 -5.432508826919006e-01 3.13279e-11 1.63789e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -2.267072606219500e+00 -2.267072606221230e+00 1.73062e-12 5.89884e-11 2 2.971340296037505e+00 2.971340296023330e+00 1.41749e-11 3.55069e-10 3 1.280304544365461e+00 1.280304544375927e+00 1.04656e-11 1.01092e-09 ----------------------------------------------------------------------------------------------------- 3 Cr 1 1.125189939972141e+00 1.125189939964552e+00 7.58837e-12 3.78092e-10 2 7.066684979195658e-01 7.066684978854102e-01 3.41556e-11 1.09241e-10 3 1.569435472162255e-01 1.569435472089763e-01 7.24920e-12 2.00325e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.265964331477311e+00 1.265964331464142e+00 1.31695e-11 1.08250e-10 2 7.586139527209579e-01 7.586139527673966e-01 4.64387e-11 5.51927e-10 3 8.150314203280995e-01 8.150314203331204e-01 5.02087e-12 1.28642e-09 * ----------------------------------------------------------------------------------------------------- 5 Cr 1 1.387334872925797e+00 1.387334872876424e+00 4.93730e-11 7.88931e-11 2 -2.110630047166643e+00 -2.110630047152839e+00 1.38041e-11 2.93777e-10 3 8.554661364161995e-01 8.554661363153431e-01 1.00856e-10 3.45061e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -2.258786004043716e-01 -2.258786003887974e-01 1.55742e-11 1.26020e-10 2 1.483990830036210e+00 1.483990829996806e+00 3.94036e-11 1.92728e-10 3 7.394672119546348e-01 7.394672119855087e-01 3.08739e-11 1.01797e-11 ----------------------------------------------------------------------------------------------------- 7 Cr 1 8.754449181624882e-01 8.754449182117127e-01 4.92245e-11 2.34995e-10 2 -3.064103363071407e+00 -3.064103363127960e+00 5.65530e-11 8.11817e-11 3 -3.588755152652443e+00 -3.588755152598206e+00 5.42362e-11 9.42770e-11 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -2.947244833671311e+00 -2.947244833691316e+00 2.00058e-11 3.55219e-10 2 -1.963169231663094e+00 -1.963169231685184e+00 2.20903e-11 3.07194e-10 3 -1.034180304184568e+00 -1.034180304226801e+00 4.22329e-11 2.09170e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 3.428352110430696e-01 3.428352110466880e-01 3.61833e-12 2.61661e-10 2 -1.373098456874141e+00 -1.373098456874432e+00 2.91323e-13 1.26188e-10 3 -2.886813962913498e-01 -2.886813963388954e-01 4.75457e-11 2.45073e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -1.488222006520952e+00 -1.488222006601115e+00 8.01623e-11 7.06506e-11 2 8.901834479686024e-01 8.901834480205288e-01 5.19265e-11 2.89477e-10 3 -1.480538211562991e+00 -1.480538211775341e+00 2.12350e-10 1.78705e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -1.151094186086488e+00 -1.151094186080752e+00 5.73652e-12 1.44244e-09 * 2 -1.791167060327942e+00 -1.791167060539422e+00 2.11480e-10 2.22924e-10 3 2.410154797610180e-01 2.410154798268459e-01 6.58280e-11 2.89452e-11 ----------------------------------------------------------------------------------------------------- 12 Cr 1 7.558338024485400e-01 7.558338024036949e-01 4.48451e-11 2.00771e-10 2 4.551084415080726e-01 4.551084415165186e-01 8.44602e-12 1.55969e-10 3 7.154801654589065e-01 7.154801653612235e-01 9.76830e-11 1.42483e-11 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.058945213328898e+00 -1.058945213272016e+00 5.68818e-11 1.80096e-10 2 -2.530294048817777e+00 -2.530294048769091e+00 4.86864e-11 4.88231e-10 3 -4.370179479542186e+00 -4.370179479519919e+00 2.22666e-11 4.59579e-11 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -5.923047070921428e-01 -5.923047070899972e-01 2.14562e-12 8.17065e-11 2 -2.009148695184496e-01 -2.009148695453357e-01 2.68862e-11 1.36463e-10 3 7.424751764693012e-01 7.424751764593068e-01 9.99434e-12 3.19966e-11 ----------------------------------------------------------------------------------------------------- 15 Cr 1 4.418882056459132e+00 4.418882056499790e+00 4.06581e-11 5.51448e-10 2 -7.433024812765613e-01 -7.433024811851487e-01 9.14125e-11 8.07665e-11 3 6.417418114447516e-01 6.417418114553997e-01 1.06480e-11 3.68702e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 1.950799715947011e+00 1.950799715959981e+00 1.29710e-11 1.21377e-10 2 3.526475405817464e+00 3.526475405777497e+00 3.99667e-11 1.92677e-10 3 1.629382709741846e+00 1.629382709758759e+00 1.69136e-11 2.06340e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -1.583829663529298e+00 -1.583829663526841e+00 2.45670e-12 1.81608e-10 2 -2.603753594678061e-01 -2.603753595109013e-01 4.30952e-11 1.30922e-10 3 -1.827952397620032e+00 -1.827952397572712e+00 4.73204e-11 4.00258e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 7.707435016307410e-01 7.707435016432527e-01 1.25117e-11 4.83459e-10 2 3.639890355099593e+00 3.639890355126852e+00 2.72591e-11 3.76431e-10 3 -1.493787988116007e+00 -1.493787988087117e+00 2.88896e-11 1.19650e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 1.618806524646871e+00 1.618806524673646e+00 2.67741e-11 6.11106e-10 2 -2.463564986889756e+00 -2.463564986918318e+00 2.85616e-11 3.78459e-10 3 2.133777928138088e+00 2.133777928088867e+00 4.92211e-11 1.56838e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 1.505323892654927e-01 1.505323893032793e-01 3.77865e-11 1.49579e-09 * 2 1.976197091883910e+00 1.976197091967320e+00 8.34097e-11 5.34746e-10 3 -4.566363560048233e-03 -4.566363569875989e-03 9.82776e-12 2.47892e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.904275430517398e+00 -1.904275430534921e+00 1.75226e-11 2.99336e-11 2 1.531478173176008e-01 1.531478173583005e-01 4.06998e-11 4.92301e-11 3 8.966795583773099e-01 8.966795583797609e-01 2.45093e-12 1.89623e-10 ----------------------------------------------------------------------------------------------------- 22 Cr 1 6.759295277390446e-01 6.759295276021038e-01 1.36941e-10 6.54602e-10 2 3.600658729118095e+00 3.600658729070903e+00 4.71925e-11 1.40567e-10 3 3.197987104871862e+00 3.197987104934303e+00 6.24412e-11 4.11427e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -8.212394441706788e-01 -8.212394441687618e-01 1.91702e-12 9.43338e-11 2 6.675772058940560e-01 6.675772058920257e-01 2.03026e-12 1.75516e-09 * 3 -4.815185984317075e-01 -4.815185984385289e-01 6.82143e-12 2.22933e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 8.791569636647936e-01 8.791569637107978e-01 4.60042e-11 3.97122e-09 * 2 8.830831876220948e-01 8.830831876450319e-01 2.29371e-11 2.15849e-10 3 -1.310901478967939e+00 -1.310901478973867e+00 5.92770e-12 2.52734e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -9.385910373166654e-01 -9.385910372551608e-01 6.15046e-11 3.18837e-10 2 -2.496535141091767e+00 -2.496535141132241e+00 4.04738e-11 1.26583e-10 3 -2.670801272837943e-01 -2.670801271938542e-01 8.99401e-11 6.70383e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -8.266285773610874e-01 -8.266285773451731e-01 1.59143e-11 7.51357e-10 2 1.759927477315416e+00 1.759927477333077e+00 1.76614e-11 5.73171e-10 3 -2.340551688449997e+00 -2.340551688426268e+00 2.37295e-11 2.85460e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 1.373720114901958e+00 1.373720114986517e+00 8.45588e-11 1.60685e-10 2 -4.956963613158420e+00 -4.956963613180550e+00 2.21299e-11 3.28300e-10 3 8.691473711425112e-01 8.691473710909211e-01 5.15901e-11 3.03932e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -2.439352628215624e+00 -2.439352628245940e+00 3.03157e-11 3.72631e-11 2 2.659283824899800e+00 2.659283824902532e+00 2.73204e-12 3.01061e-11 3 8.395277824502395e-01 8.395277824039092e-01 4.63303e-11 1.93814e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -1.518321474666947e+00 -1.518321474670512e+00 3.56448e-12 3.45172e-10 2 -2.147812135354178e+00 -2.147812135272606e+00 8.15721e-11 2.71652e-09 * 3 1.708810222987713e+00 1.708810223073961e+00 8.62481e-11 2.14949e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -5.761392055175181e-01 -5.761392053161591e-01 2.01359e-10 1.44058e-09 * 2 9.390742621325274e-01 9.390742619938286e-01 1.38699e-10 9.00502e-10 3 4.200141383922534e-02 4.200141386812923e-02 2.89039e-11 1.16293e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 1.191243777019449e+00 1.191243777018860e+00 5.88418e-13 3.72469e-10 2 -2.082411834882120e+00 -2.082411834906323e+00 2.42029e-11 3.37908e-10 3 7.599040214106292e-01 7.599040214153635e-01 4.73432e-12 3.03905e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.305513042316061e+00 1.305513042296027e+00 2.00338e-11 1.85255e-10 2 1.473476433246228e+00 1.473476433279694e+00 3.34661e-11 3.07190e-10 3 7.668004629496145e-01 7.668004629187125e-01 3.09019e-11 2.44500e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 2.15221e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Fe | a0 = 3.4986963272094735 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.063638688928249e-01 5.063638689944239e-01 1.01599e-10 2.10987e-10 2 4.143624382255898e-01 4.143624381888082e-01 3.67816e-11 1.95218e-10 3 1.303729021664072e-01 1.303729021015154e-01 6.48919e-11 3.39063e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.606604076957357e-01 -2.606604076959029e-01 1.67200e-13 8.61474e-10 2 -3.383258239358863e-01 -3.383258239464598e-01 1.05734e-11 1.05579e-09 3 -1.770850853946269e+00 -1.770850853870706e+00 7.55631e-11 8.95382e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -2.489387891104938e-01 -2.489387892252389e-01 1.14745e-10 1.09349e-09 2 -2.424273218647348e+00 -2.424273218641329e+00 6.01919e-12 1.17432e-10 3 1.940245987703059e+00 1.940245987598554e+00 1.04505e-10 5.34084e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.845529968791690e+00 -1.845529968637937e+00 1.53753e-10 1.83033e-10 2 4.031999327753605e-01 4.031999328087850e-01 3.34245e-11 1.59296e-10 3 7.219975271393116e-01 7.219975272864182e-01 1.47107e-10 1.10441e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.284704025979039e+00 2.284704025976445e+00 2.59437e-12 2.32576e-10 2 -2.244200693816921e+00 -2.244200693812150e+00 4.77129e-12 2.74481e-10 3 -2.959856148671862e+00 -2.959856148571343e+00 1.00519e-10 4.89329e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -6.051132019219425e-01 -6.051132019128744e-01 9.06808e-12 1.29237e-10 2 8.434757051695627e-02 8.434757051206321e-02 4.89306e-12 6.73220e-11 3 9.435114122143180e-01 9.435114121998068e-01 1.45112e-11 5.75464e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.032466469708852e+00 -1.032466469853502e+00 1.44650e-10 6.21236e-10 2 9.409003990686849e-01 9.409003990492597e-01 1.94252e-11 4.72182e-11 3 3.338369572955369e-01 3.338369572900541e-01 5.48278e-12 3.79707e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.888803560083966e+00 1.888803559973606e+00 1.10360e-10 1.51733e-10 2 3.116551364886055e+00 3.116551365058345e+00 1.72290e-10 8.71307e-10 3 2.130153179756451e+00 2.130153179745615e+00 1.08358e-11 1.19528e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -2.943529914385584e+00 -2.943529914422199e+00 3.66143e-11 1.20120e-10 2 6.278382767620104e-01 6.278382767432144e-01 1.87961e-11 1.36652e-10 3 -3.428587865538633e+00 -3.428587865466247e+00 7.23852e-11 3.59865e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.005883907361741e+00 -1.005883907360956e+00 7.85372e-13 2.69917e-11 2 -1.345807739987419e-01 -1.345807739512071e-01 4.75348e-11 2.00109e-10 3 -4.513469054757149e-01 -4.513469055313002e-01 5.55853e-11 1.28740e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 3.207790485836553e+00 3.207790485896940e+00 6.03868e-11 5.50990e-10 2 3.592149565348479e-01 3.592149564732329e-01 6.16150e-11 8.47327e-10 3 3.618520337061802e+00 3.618520337028919e+00 3.28826e-11 3.37383e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.185995474775599e+00 -1.185995474802578e+00 2.69791e-11 1.87292e-10 2 2.807654446201543e+00 2.807654446291145e+00 8.96017e-11 4.02292e-11 3 -1.938961298971066e+00 -1.938961299097180e+00 1.26114e-10 3.13599e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -3.575442993551523e+00 -3.575442993475874e+00 7.56488e-11 3.82090e-11 2 -5.997799509893739e+00 -5.997799510099692e+00 2.05953e-10 1.57830e-09 3 -3.546800830090318e+00 -3.546800830083176e+00 7.14140e-12 1.14653e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 4.392489020859922e+00 4.392489020859236e+00 6.85674e-13 1.77233e-10 2 5.610613588170269e+00 5.610613588130135e+00 4.01341e-11 1.62695e-09 3 -2.408538380881129e+00 -2.408538380857034e+00 2.40954e-11 1.40271e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.781144897781090e+00 1.781144897824787e+00 4.36964e-11 2.69371e-10 2 -6.059718842248682e+00 -6.059718842257802e+00 9.12070e-12 5.83807e-10 3 -1.316029730551055e+00 -1.316029730547666e+00 3.38907e-12 7.30020e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -8.566450330026962e-01 -8.566450330930634e-01 9.03672e-11 6.35925e-10 2 3.364735982866396e+00 3.364735982768619e+00 9.77769e-11 7.31630e-10 3 4.079304013865031e+00 4.079304013894205e+00 2.91740e-11 1.49560e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 3.956095324446756e-02 3.956095318213766e-02 6.23299e-11 3.72006e-10 2 1.315482298606382e-01 1.315482297755345e-01 8.51038e-11 7.52565e-11 3 1.483816327851976e-01 1.483816329464380e-01 1.61240e-10 2.38039e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.270491403720398e+00 1.270491403773685e+00 5.32874e-11 1.10869e-09 2 1.006132267002318e+00 1.006132266994708e+00 7.60991e-12 1.98129e-10 3 -1.798702985337727e+00 -1.798702985128336e+00 2.09391e-10 2.04909e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.238570041813094e+00 2.238570041807134e+00 5.95968e-12 3.78753e-10 2 -3.471883709151633e+00 -3.471883709190336e+00 3.87024e-11 2.39106e-09 3 3.787239182710682e-01 3.787239182397497e-01 3.13184e-11 4.44721e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -2.561124752730739e+00 -2.561124752710805e+00 1.99338e-11 5.21223e-11 2 2.788613488155956e+00 2.788613488157123e+00 1.16751e-12 1.08153e-09 3 2.725229547894410e-01 2.725229547285869e-01 6.08541e-11 1.38366e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 6.138895627434912e-01 6.138895627896016e-01 4.61104e-11 1.92101e-09 2 -1.035341086939440e+00 -1.035341087002756e+00 6.33165e-11 2.47740e-10 3 -6.474783287264153e-01 -6.474783287016284e-01 2.47870e-11 5.80290e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 4.747665311363662e-01 4.747665309972339e-01 1.39132e-10 3.34650e-10 2 -1.906469689584350e+00 -1.906469689578426e+00 5.92393e-12 7.77674e-10 3 -9.209102969880677e-01 -9.209102969874224e-01 6.45262e-13 3.87125e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 9.093140317039998e-01 9.093140317442958e-01 4.02960e-11 3.85405e-10 2 -7.916191662116216e-01 -7.916191661910390e-01 2.05826e-11 6.12047e-10 3 -5.397712490422150e-01 -5.397712491094219e-01 6.72069e-11 4.38533e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.097569794895354e+00 -1.097569794889078e+00 6.27542e-12 1.75213e-10 2 1.960783760952462e+00 1.960783760938249e+00 1.42126e-11 6.01910e-11 3 -6.050933539729707e-02 -6.050933533734192e-02 5.99551e-11 7.03840e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.417601276474741e+00 -1.417601276480118e+00 5.37703e-12 2.47386e-10 2 -1.793369219044133e+00 -1.793369219113959e+00 6.98259e-11 2.67370e-09 * 3 2.941246226336094e+00 2.941246226251969e+00 8.41252e-11 6.96076e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 3.915894113627626e+00 3.915894113745970e+00 1.18344e-10 8.30375e-10 2 6.284681625704414e-01 6.284681625657531e-01 4.68825e-12 5.46804e-10 3 -2.664635348057016e+00 -2.664635348024793e+00 3.22231e-11 6.05742e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 4.890245763961692e-01 4.890245763749543e-01 2.12149e-11 8.87069e-11 2 -9.202084347900816e-01 -9.202084348441461e-01 5.40644e-11 1.37069e-10 3 -3.550906698348974e-03 -3.550906764879127e-03 6.65302e-11 6.27971e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -2.070015090625787e+00 -2.070015090735642e+00 1.09856e-10 1.07949e-09 2 1.881765949317831e-01 1.881765949718242e-01 4.00411e-11 4.05844e-10 3 2.132065175609047e+00 2.132065175641570e+00 3.25238e-11 3.15885e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.891575237329760e+00 -4.891575237384124e+00 5.43645e-11 6.48679e-10 2 -2.191468199083458e+00 -2.191468199236423e+00 1.52965e-10 4.73181e-11 3 4.774353136329055e-01 4.774353137178074e-01 8.49019e-11 2.13442e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 3.357970947732849e+00 3.357970947749581e+00 1.67315e-11 7.52651e-10 2 3.909174674121030e+00 3.909174674092231e+00 2.87996e-11 1.71101e-09 3 2.819382856854262e-01 2.819382856893334e-01 3.90721e-12 5.00746e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.330146439547505e+00 1.330146439529411e+00 1.80942e-11 3.90491e-10 2 -1.335138715592598e+00 -1.335138715605097e+00 1.24993e-11 3.66041e-10 3 1.834292416185870e+00 1.834292416247757e+00 6.18869e-11 8.36371e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -3.102832148737124e+00 -3.102832148715860e+00 2.12643e-11 2.71275e-10 2 2.302080949336291e+00 2.302080949302845e+00 3.34457e-11 1.05660e-09 3 2.091982223876166e+00 2.091982223951610e+00 7.54437e-11 5.98244e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 1.87361e-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 = Ni | a0 = 3.5192945480346696 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 9.389181204346736e-01 9.389181204067599e-01 2.79137e-11 2.60425e-10 2 8.441458721911375e-01 8.441458721302119e-01 6.09256e-11 4.21178e-10 3 9.444690178483336e-01 9.444690180557282e-01 2.07395e-10 1.03595e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 5.761855442295387e-02 5.761855442012261e-02 2.83126e-12 9.82193e-10 2 -3.063165030844185e-01 -3.063165030790815e-01 5.33701e-12 2.09423e-10 3 1.749703107727649e+00 1.749703107721531e+00 6.11822e-12 4.14912e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.459888500069658e-01 -1.459888500451758e-01 3.82101e-11 3.48121e-10 2 8.390514263019488e-01 8.390514262294849e-01 7.24639e-11 2.57328e-10 3 5.409959782920455e-01 5.409959782438044e-01 4.82411e-11 2.84775e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.040285489034439e+00 1.040285489024638e+00 9.80105e-12 2.38437e-10 2 1.194650033460286e+00 1.194650033412103e+00 4.81826e-11 6.07654e-10 3 -8.376902500567076e-01 -8.376902501941907e-01 1.37483e-10 1.18810e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.768084798784852e+00 -1.768084798744790e+00 4.00620e-11 5.49524e-10 2 -4.033376385236291e-01 -4.033376385040078e-01 1.96213e-11 1.51984e-10 3 -3.448945002719035e-01 -3.448945003884956e-01 1.16592e-10 1.85129e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 6.315924780605922e-01 6.315924781396369e-01 7.90448e-11 2.29104e-10 2 2.608421212691489e+00 2.608421212592817e+00 9.86726e-11 2.32469e-10 3 -1.286207493218210e+00 -1.286207493301681e+00 8.34710e-11 2.70338e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 2.628176140152523e-01 2.628176140067977e-01 8.45463e-12 1.01402e-09 2 -9.412070139353610e-01 -9.412070139761369e-01 4.07759e-11 2.54461e-10 3 1.986143317521477e+00 1.986143317410326e+00 1.11151e-10 3.21023e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.508465383909947e+00 -2.508465383691469e+00 2.18478e-10 3.94982e-10 2 -1.732815164095292e+00 -1.732815164220705e+00 1.25413e-10 2.10025e-10 3 -3.517336179606123e+00 -3.517336179669796e+00 6.36726e-11 2.45335e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 3.429812516424431e-01 3.429812515892682e-01 5.31749e-11 1.02255e-09 2 -9.060026158315595e-01 -9.060026158632111e-01 3.16516e-11 6.14381e-10 3 7.692716446910497e-01 7.692716446350889e-01 5.59608e-11 5.68875e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.382155586725734e+00 -1.382155586780606e+00 5.48721e-11 7.75186e-10 2 1.823753585353885e+00 1.823753585303096e+00 5.07883e-11 6.53884e-11 3 -1.236972752003804e+00 -1.236972751814838e+00 1.88966e-10 2.84155e-09 * ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.497021289411547e+00 2.497021289782440e+00 3.70893e-10 3.72693e-09 * 2 -2.553433336795334e+00 -2.553433336851139e+00 5.58043e-11 4.06214e-10 3 -2.778185889560891e+00 -2.778185889552334e+00 8.55671e-12 4.13912e-09 * ----------------------------------------------------------------------------------------------------- 12 Ni 1 -4.498224962751198e+00 -4.498224962642952e+00 1.08246e-10 2.58024e-10 2 1.845912531675734e+00 1.845912531688270e+00 1.25353e-11 4.11251e-10 3 -4.133118711283592e+00 -4.133118711195277e+00 8.83151e-11 3.59378e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.729288570367356e+00 1.729288570296262e+00 7.10936e-11 8.52041e-10 2 -1.516251940074757e+00 -1.516251940076940e+00 2.18292e-12 2.63471e-10 3 1.248877448327059e+00 1.248877448381534e+00 5.44744e-11 2.73031e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -2.916428895430881e-01 -2.916428897105099e-01 1.67422e-10 4.16345e-10 2 -5.074714060350416e-01 -5.074714060179535e-01 1.70881e-11 3.26407e-10 3 -2.680255960094887e-01 -2.680255961012120e-01 9.17233e-11 2.11457e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 2.282538329107941e+00 2.282538328940758e+00 1.67182e-10 7.47274e-10 2 4.909047975857268e-01 4.909047974670890e-01 1.18638e-10 1.01842e-10 3 -3.022410644752054e+00 -3.022410644856769e+00 1.04715e-10 2.52959e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -9.455364233094606e-01 -9.455364234030166e-01 9.35559e-11 9.36774e-10 2 -2.474091176908672e-02 -2.474091179619168e-02 2.71050e-11 3.39513e-10 3 1.307254997233361e+00 1.307254997264365e+00 3.10043e-11 8.57672e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.295806386941984e+00 1.295806386963722e+00 2.17382e-11 3.41656e-10 2 -7.045697205793968e-01 -7.045697205789795e-01 4.17333e-13 3.47895e-10 3 -1.371069871891548e+00 -1.371069871808060e+00 8.34879e-11 1.54513e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -3.038759568701729e+00 -3.038759568495942e+00 2.05787e-10 9.32285e-11 2 -2.470369350869584e+00 -2.470369350686819e+00 1.82765e-10 2.08442e-09 * 3 8.031047171009227e-01 8.031047170655241e-01 3.53986e-11 9.54127e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.168799827533992e+00 -1.168799827511865e+00 2.21279e-11 1.88025e-09 2 -1.529997908586890e-01 -1.529997908626068e-01 3.91776e-12 4.23062e-10 3 -3.461868816588429e-01 -3.461868816846766e-01 2.58337e-11 3.99576e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 9.476123769657253e-01 9.476123769550056e-01 1.07198e-11 4.38885e-10 2 1.794087107418269e+00 1.794087107375385e+00 4.28841e-11 9.14754e-10 3 4.482185221983038e-01 4.482185221143347e-01 8.39691e-11 2.74688e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -5.537889665908997e-01 -5.537889666269243e-01 3.60246e-11 2.77664e-10 2 -1.977360517825552e+00 -1.977360517952898e+00 1.27346e-10 5.47046e-10 3 -3.924608953454918e+00 -3.924608953518017e+00 6.30989e-11 3.42663e-09 * ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.921236184063230e+00 2.921236184072383e+00 9.15268e-12 1.64306e-10 2 -3.582507748066565e+00 -3.582507748157581e+00 9.10156e-11 3.51593e-10 3 2.384594591061560e+00 2.384594591214511e+00 1.52951e-10 2.52056e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 8.404180247757793e-01 8.404180249434041e-01 1.67625e-10 3.08239e-10 2 4.466344543558079e-01 4.466344543174462e-01 3.83617e-11 1.80943e-10 3 2.714109303109282e-01 2.714109302962313e-01 1.46969e-11 2.74318e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.628469137387419e+00 1.628469137389419e+00 1.99996e-12 6.76797e-10 2 3.824960958283720e+00 3.824960958311461e+00 2.77414e-11 2.79059e-10 3 2.652951409456974e+00 2.652951409639197e+00 1.82223e-10 5.72649e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.800165239350310e+00 -1.800165239345143e+00 5.16720e-12 4.87689e-10 2 -1.511485430149234e+00 -1.511485430198686e+00 4.94518e-11 6.14385e-10 3 3.353271443346122e+00 3.353271443339342e+00 6.77991e-12 3.25942e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 4.406856831537143e+00 4.406856832429930e+00 8.92787e-10 8.47887e-10 2 9.791167066550330e-01 9.791167064670099e-01 1.88023e-10 5.98976e-10 3 4.445995595909382e+00 4.445995595804092e+00 1.05290e-10 8.48133e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -7.592787943578350e-02 -7.592787932460676e-02 1.11177e-10 2.99079e-10 2 6.099378153720382e-01 6.099378153395780e-01 3.24601e-11 1.88551e-09 3 -1.273120185587066e+00 -1.273120185700542e+00 1.13477e-10 2.32986e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.031646685206173e+00 1.031646685242640e+00 3.64677e-11 2.84115e-11 2 -1.375761154208863e+00 -1.375761154195046e+00 1.38172e-11 3.03245e-10 3 -1.438280209632429e+00 -1.438280209650863e+00 1.84333e-11 8.15695e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -3.906432749823751e+00 -3.906432749681983e+00 1.41767e-10 7.36153e-10 2 3.874460465587737e+00 3.874460465627182e+00 3.94453e-11 1.66051e-10 3 3.078442575480879e+00 3.078442575501101e+00 2.02220e-11 1.57632e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 6.699268544225925e-02 6.699268540130850e-02 4.09508e-11 5.77677e-11 2 1.165852743232817e+00 1.165852743302542e+00 6.97247e-11 6.53897e-10 3 -3.814559719714887e-01 -3.814559719510126e-01 2.04761e-11 3.85287e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 4.902260027480418e-01 4.902260027297781e-01 1.82637e-11 1.03788e-10 2 -1.078420754884428e+00 -1.078420754838798e+00 4.56304e-11 5.82212e-10 3 1.012127994225897e+00 1.012127994278846e+00 5.29492e-11 1.85565e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.328352885097236e+00 -1.328352885052712e+00 4.45248e-11 3.74012e-10 2 -5.968387125788386e-01 -5.968387126744721e-01 9.56335e-11 3.29382e-10 3 -8.372691997728789e-01 -8.372691998022741e-01 2.93952e-11 1.34299e-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 = 27, direction = 1: |F_model - F_numer| error = ----------------------- = 1.46424e-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 = Cr Fe Ni | a0 = 3.525342363684396 | (Configuration in file "config-CrFeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 8.256552617194703e-01 8.256552616674673e-01 5.20031e-11 1.39739e-10 2 7.207333415814695e-01 7.207333415850421e-01 3.57259e-12 5.98858e-10 3 7.358138418408042e-01 7.358138418213965e-01 1.94077e-11 1.72498e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -7.812061078074249e-02 -7.812061081631010e-02 3.55676e-11 2.53202e-11 2 -1.769004111103903e+00 -1.769004111091181e+00 1.27220e-11 5.36922e-11 3 -9.649949074547892e-01 -9.649949073594332e-01 9.53561e-11 3.33439e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.880422362391812e+00 1.880422362379577e+00 1.22344e-11 1.66038e-10 2 -1.253824451758200e+00 -1.253824451861344e+00 1.03143e-10 1.14904e-09 3 -1.344128023053857e+00 -1.344128023085924e+00 3.20668e-11 1.87815e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.684214767307848e+00 -1.684214767344969e+00 3.71214e-11 9.05427e-10 2 1.929494990159182e+00 1.929494990251093e+00 9.19109e-11 8.18514e-10 3 -9.727832577913558e-01 -9.727832577378737e-01 5.34821e-11 3.76427e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.300677259209926e+00 -1.300677259278493e+00 6.85667e-11 4.77568e-10 2 -2.402257872089127e-02 -2.402257871620862e-02 4.68265e-12 2.23172e-10 3 1.339623610531456e+00 1.339623610483460e+00 4.79958e-11 9.06788e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 7.033046100441702e-01 7.033046099588746e-01 8.52957e-11 1.66612e-10 2 5.091617973923123e-01 5.091617971876105e-01 2.04702e-10 1.18765e-09 3 7.220168200779338e-01 7.220168201608872e-01 8.29534e-11 8.52387e-11 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -1.182865512526075e+00 -1.182865512541736e+00 1.56615e-11 1.39710e-10 2 1.446518379358008e+00 1.446518379357392e+00 6.15508e-13 1.09925e-10 3 3.929197141781813e-01 3.929197141796529e-01 1.47160e-12 5.38909e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -8.718450653417681e-02 -8.718450656543926e-02 3.12625e-11 4.63817e-10 2 -1.888483357925805e+00 -1.888483357900230e+00 2.55749e-11 3.90817e-10 3 -3.397202318979856e+00 -3.397202318834715e+00 1.45141e-10 1.82823e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -4.174666103091116e-01 -4.174666101870730e-01 1.22039e-10 3.12534e-10 2 -1.292600779249976e+00 -1.292600779205505e+00 4.44706e-11 3.35145e-10 3 1.871835006638163e-02 1.871835005088135e-02 1.55003e-11 2.59257e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.639159501870529e-01 -1.639159501751722e-01 1.18807e-11 4.54977e-10 2 1.723810141614278e+00 1.723810141630571e+00 1.62925e-11 1.52522e-10 3 -1.426536517726992e-01 -1.426536517912803e-01 1.85811e-11 4.73880e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -1.012789120879646e+00 -1.012789120848825e+00 3.08209e-11 1.07305e-11 2 -8.079367047770193e-01 -8.079367046676547e-01 1.09365e-10 9.42766e-10 3 -2.977151147008263e-01 -2.977151146248886e-01 7.59377e-11 1.14803e-09 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -1.474872608571041e+00 -1.474872608574312e+00 3.27027e-12 5.64448e-10 2 1.701167101401674e+00 1.701167101433993e+00 3.23186e-11 1.41065e-10 3 -1.584360922338049e+00 -1.584360922230581e+00 1.07467e-10 1.66062e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 3.464973359169760e+00 3.464973359180193e+00 1.04334e-11 3.53500e-10 2 1.646178404426641e-01 1.646178405058892e-01 6.32251e-11 9.66156e-11 3 -6.455880140084220e-01 -6.455880139940602e-01 1.43618e-11 4.90171e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.622551690406564e+00 -1.622551690363168e+00 4.33957e-11 6.91709e-11 2 -1.193133765822068e+00 -1.193133765808378e+00 1.36904e-11 4.86446e-10 3 1.481035490968760e+00 1.481035490964805e+00 3.95484e-12 4.21940e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -4.834908666163625e-01 -4.834908665621657e-01 5.41969e-11 5.80122e-10 2 5.873091676463912e+00 5.873091676489801e+00 2.58886e-11 7.64667e-10 3 -5.037568655298186e+00 -5.037568655396043e+00 9.78577e-11 4.07273e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 9.447737610334799e-01 9.447737610172101e-01 1.62698e-11 1.74551e-10 2 -9.252595875419186e-01 -9.252595874306107e-01 1.11308e-10 3.50748e-10 3 -1.107556651370134e+00 -1.107556651432100e+00 6.19658e-11 1.84500e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 4.040827052404873e-01 4.040827053076875e-01 6.72002e-11 9.14002e-10 2 1.524730958686764e-01 1.524730958721125e-01 3.43603e-12 7.79464e-10 3 1.671413570823182e+00 1.671413570776301e+00 4.68807e-11 9.56051e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -3.824198137416761e+00 -3.824198137345635e+00 7.11258e-11 1.64829e-10 2 -4.794298102546104e+00 -4.794298102511822e+00 3.42819e-11 1.11934e-10 3 2.136361560922729e+00 2.136361560921880e+00 8.49543e-13 4.04796e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 4.202600216723351e-01 4.202600217173258e-01 4.49907e-11 2.96625e-10 2 6.497256528033487e-01 6.497256527728922e-01 3.04565e-11 4.67609e-10 3 -1.369052274763770e+00 -1.369052274800363e+00 3.65930e-11 1.24161e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.399499032471622e-01 -1.399499032515994e-01 4.43715e-12 1.40962e-10 2 -5.560312572417617e-01 -5.560312570924583e-01 1.49303e-10 1.60626e-09 3 -9.547881088328439e-01 -9.547881087332106e-01 9.96333e-11 1.13200e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.737843513490342e+00 -1.737843513428424e+00 6.19180e-11 9.41255e-10 2 3.240454648484160e-01 3.240454647830616e-01 6.53543e-11 3.28548e-10 3 -1.549562668415203e+00 -1.549562668392322e+00 2.28813e-11 4.99017e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.162977513672041e+00 1.162977513620095e+00 5.19460e-11 1.39914e-10 2 -5.589583012470802e+00 -5.589583012479757e+00 8.95461e-12 8.37067e-10 3 5.964106053978742e+00 5.964106054024310e+00 4.55680e-11 3.95494e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.134277953275236e+00 1.134277953291700e+00 1.64648e-11 1.78875e-10 2 6.446388042160371e-01 6.446388042379210e-01 2.18838e-11 1.31774e-09 3 5.830860927098405e-01 5.830860927159486e-01 6.10811e-12 1.64635e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.779787102408937e-01 -7.779787102399857e-01 9.08051e-13 1.07556e-10 2 -1.301416943824751e-01 -1.301416943613159e-01 2.11592e-11 2.75893e-10 3 -1.620031542083467e-02 -1.620031535339034e-02 6.74443e-11 2.96569e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.058003764526947e+00 -4.058003764439657e+00 8.72902e-11 4.11811e-10 2 -2.832590794904207e+00 -2.832590794582388e+00 3.21819e-10 1.19961e-09 3 -8.436652581849423e-01 -8.436652581951899e-01 1.02476e-11 1.31855e-09 ----------------------------------------------------------------------------------------------------- 26 Cr 1 1.215318253148475e+00 1.215318253121350e+00 2.71254e-11 1.13276e-10 2 4.286327028067507e+00 4.286327028047137e+00 2.03695e-11 1.14592e-09 3 1.156370823705630e-01 1.156370824031575e-01 3.25944e-11 5.12764e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 2.502655825677707e+00 2.502655825664118e+00 1.35887e-11 1.87573e-10 2 -1.732681967734983e+00 -1.732681967694424e+00 4.05593e-11 5.45162e-10 3 4.585669399782842e+00 4.585669399840155e+00 5.73133e-11 8.22285e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -5.774687787177394e-01 -5.774687786711376e-01 4.66018e-11 1.42614e-10 2 6.200727313334575e-01 6.200727312476452e-01 8.58124e-11 1.14750e-10 3 -2.630016432673244e-01 -2.630016432068061e-01 6.05183e-11 1.35876e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 5.637264955741148e+00 5.637264955769807e+00 2.86597e-11 2.02868e-09 2 5.069279434192987e+00 5.069279434205102e+00 1.21148e-11 5.73898e-10 3 9.025361763064959e-01 9.025361762573011e-01 4.91948e-11 1.08840e-09 ----------------------------------------------------------------------------------------------------- 30 Cr 1 8.732211771618115e-02 8.732211771612011e-02 6.10345e-14 3.97913e-10 2 -1.036435009917062e+00 -1.036435009834078e+00 8.29843e-11 2.27067e-10 3 -2.753804653704494e-01 -2.753804653599610e-01 1.04884e-11 1.28853e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -3.142389649183727e-01 -3.142389649140190e-01 4.35363e-12 1.20112e-09 2 3.612008928419672e-02 3.612008924132350e-02 4.28732e-11 3.41193e-10 3 -6.065548717299782e-01 -6.065548716376556e-01 9.23226e-11 2.29324e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 5.545425753844625e-01 5.545425754140245e-01 2.95620e-11 1.46744e-10 2 -2.525039293095224e-02 -2.525039279316066e-02 1.37792e-10 3.89553e-10 3 7.238193581956078e-01 7.238193583002444e-01 1.04637e-10 1.42626e-10 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 5.45701e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.87361e-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 1.87361e-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.