!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 Supported species : Au Si 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 = Au | a0 = 4.18204975128 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 5.471454229614675e-01 5.471454231178641e-01 1.56397e-10 2.86341e-10 2 -4.442222034089322e-01 -4.442222032666506e-01 1.42282e-10 9.59859e-10 3 -4.753941702816373e-01 -4.753941703963892e-01 1.14752e-10 2.45006e-10 ----------------------------------------------------------------------------------------------------- 2 Au 1 -5.828688660829610e-01 -5.828688658113604e-01 2.71601e-10 6.04900e-10 2 4.511202267156615e-01 4.511202265332560e-01 1.82406e-10 1.16941e-09 3 8.266414099998476e-01 8.266414100012540e-01 1.40643e-12 1.57418e-09 ----------------------------------------------------------------------------------------------------- 3 Au 1 3.985527522069107e-01 3.985527521687579e-01 3.81528e-11 2.02729e-10 2 7.516939152579950e-01 7.516939150224520e-01 2.35543e-10 1.37318e-09 3 -3.709162862528540e-01 -3.709162867043499e-01 4.51496e-10 2.41675e-10 ----------------------------------------------------------------------------------------------------- 4 Au 1 8.972179944291061e-01 8.972179943678898e-01 6.12163e-11 9.50281e-10 2 1.186858245870249e+00 1.186858245839776e+00 3.04723e-11 3.19301e-08 * 3 1.010946020492261e+00 1.010946019400895e+00 1.09137e-09 1.60178e-09 ----------------------------------------------------------------------------------------------------- 5 Au 1 8.588091375650926e-02 8.588091386252475e-02 1.06015e-10 8.10794e-10 2 2.196337962366747e-01 2.196337964608223e-01 2.24148e-10 2.77878e-09 3 5.970750397382888e-01 5.970750392829373e-01 4.55352e-10 1.53853e-09 ----------------------------------------------------------------------------------------------------- 6 Au 1 -4.801388730632480e-01 -4.801388728384934e-01 2.24755e-10 6.07148e-10 2 4.087491875908083e-02 4.087491879606139e-02 3.69806e-11 4.64136e-10 3 2.442109285378303e-01 2.442109285820407e-01 4.42104e-11 2.21802e-10 ----------------------------------------------------------------------------------------------------- 7 Au 1 1.175919582297507e+00 1.175919582487579e+00 1.90072e-10 6.03975e-10 2 -2.080002522441665e+00 -2.080002522215699e+00 2.25966e-10 6.63512e-10 3 -2.633413802819211e+00 -2.633413802932495e+00 1.13284e-10 5.05946e-10 ----------------------------------------------------------------------------------------------------- 8 Au 1 -1.524577215728889e+00 -1.524577215555453e+00 1.73436e-10 5.06364e-09 2 1.638665252777283e-01 1.638665256705002e-01 3.92772e-10 4.40514e-09 3 -4.217119600744368e-01 -4.217119597930400e-01 2.81397e-10 1.07507e-09 ----------------------------------------------------------------------------------------------------- 9 Au 1 4.182027782724493e-02 4.182027785469860e-02 2.74537e-11 3.27996e-10 2 -6.217180433686470e-01 -6.217180438670868e-01 4.98440e-10 2.78815e-09 3 3.400781721698756e-01 3.400781727113861e-01 5.41511e-10 1.33267e-09 ----------------------------------------------------------------------------------------------------- 10 Au 1 -5.825740747155360e-01 -5.825740747495944e-01 3.40584e-11 2.08871e-09 2 6.827717075868870e-01 6.827717075930106e-01 6.12366e-12 1.00829e-09 3 -4.701952599695380e-01 -4.701952595801716e-01 3.89366e-10 7.29713e-08 * ----------------------------------------------------------------------------------------------------- 11 Au 1 -1.283313886707570e+00 -1.283313886597838e+00 1.09732e-10 4.05311e-08 * 2 -1.356292921166963e+00 -1.356292921137015e+00 2.99476e-11 1.04203e-09 3 1.038775680124090e+00 1.038775680147340e+00 2.32501e-11 1.59188e-08 * ----------------------------------------------------------------------------------------------------- 12 Au 1 5.143126815822400e-01 5.143126815902608e-01 8.02081e-12 4.06927e-09 2 -4.440416393060882e-01 -4.440416394342440e-01 1.28156e-10 5.82676e-10 3 1.156177605405324e-01 1.156177604397980e-01 1.00734e-10 2.85930e-10 ----------------------------------------------------------------------------------------------------- 13 Au 1 -1.044332100620984e+00 -1.044332100673565e+00 5.25808e-11 2.33624e-09 2 -1.990373017520453e+00 -1.990373017455840e+00 6.46121e-11 1.05392e-09 3 -2.968765154503791e+00 -2.968765154477394e+00 2.63967e-11 8.56725e-10 ----------------------------------------------------------------------------------------------------- 14 Au 1 3.776489359838591e-01 3.776489360217102e-01 3.78511e-11 9.34811e-10 2 6.123150831396673e-01 6.123150831514766e-01 1.18093e-11 1.04205e-10 3 -2.686252383973280e-01 -2.686252383232239e-01 7.41041e-11 1.78727e-09 ----------------------------------------------------------------------------------------------------- 15 Au 1 2.754977871555343e+00 2.754977871627641e+00 7.22982e-11 2.43378e-09 2 -9.335320718908925e-01 -9.335320713888153e-01 5.02077e-10 1.64011e-09 3 1.156417571763157e+00 1.156417571692677e+00 7.04803e-11 1.43062e-07 * ----------------------------------------------------------------------------------------------------- 16 Au 1 -2.142089388202022e-01 -2.142089387712544e-01 4.89478e-11 1.50294e-09 2 2.548722546061429e+00 2.548722545996179e+00 6.52496e-11 1.90902e-09 3 1.081961772325576e+00 1.081961772637778e+00 3.12202e-10 2.24832e-09 ----------------------------------------------------------------------------------------------------- 17 Au 1 4.043488440240189e-01 4.043488439281858e-01 9.58331e-11 6.67806e-10 2 5.111847898482426e-01 5.111847899234274e-01 7.51849e-11 5.27178e-10 3 2.404545513774432e-01 2.404545515465026e-01 1.69059e-10 6.19338e-10 ----------------------------------------------------------------------------------------------------- 18 Au 1 2.811207678351513e-01 2.811207684710187e-01 6.35867e-10 2.88376e-10 2 8.861440662661288e-01 8.861440658649806e-01 4.01148e-10 1.46306e-09 3 -7.561955115966650e-01 -7.561955113218021e-01 2.74863e-10 7.47608e-10 ----------------------------------------------------------------------------------------------------- 19 Au 1 2.137491006546627e-01 2.137491007143153e-01 5.96526e-11 5.31737e-10 2 9.479027331494073e-02 9.479027336277919e-02 4.78385e-11 1.87627e-10 3 -1.247426682084617e-01 -1.247426682276642e-01 1.92026e-11 3.67033e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 3.972801677235031e-01 3.972801675519151e-01 1.71588e-10 4.88600e-10 2 1.495403899373162e-01 1.495403902778318e-01 3.40516e-10 1.18378e-09 3 -4.629554133871379e-01 -4.629554132453786e-01 1.41759e-10 9.42260e-09 * ----------------------------------------------------------------------------------------------------- 21 Au 1 -1.540716642860202e+00 -1.540716642888058e+00 2.78559e-11 5.45189e-10 2 2.660514943990188e-01 2.660514941377079e-01 2.61311e-10 4.83970e-10 3 1.660719928976377e+00 1.660719929108524e+00 1.32147e-10 4.01891e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 1.690350064999179e-01 1.690350063824768e-01 1.17441e-10 1.82815e-09 2 1.538047791139916e+00 1.538047791106469e+00 3.34472e-11 1.42033e-10 3 1.847325852295241e+00 1.847325852208894e+00 8.63465e-11 1.13720e-08 * ----------------------------------------------------------------------------------------------------- 23 Au 1 -5.383465523363146e-01 -5.383465522878056e-01 4.85090e-11 2.41431e-10 2 4.644200135291930e-01 4.644200136323750e-01 1.03182e-10 4.23887e-10 3 -4.548800904923441e-01 -4.548800905804170e-01 8.80728e-11 6.00314e-10 ----------------------------------------------------------------------------------------------------- 24 Au 1 1.770510294567320e-02 1.770510301456251e-02 6.88893e-11 7.51634e-10 2 9.854632342187850e-02 9.854632349529549e-02 7.34170e-11 8.79342e-10 3 -8.654184100191675e-01 -8.654184101613684e-01 1.42201e-10 6.92498e-10 ----------------------------------------------------------------------------------------------------- 25 Au 1 8.120064916726941e-01 8.120064911853497e-01 4.87344e-10 2.88621e-09 2 -2.583266083477938e-01 -2.583266083077670e-01 4.00268e-11 3.33560e-09 3 -2.051107630619270e-03 -2.051107729777563e-03 9.91583e-11 3.85178e-10 ----------------------------------------------------------------------------------------------------- 26 Au 1 -9.470294754749293e-01 -9.470294751370606e-01 3.37869e-10 1.04858e-09 2 -1.034397403299092e-01 -1.034397403872668e-01 5.73575e-11 4.52051e-09 3 -3.780384011863364e-01 -3.780384009297494e-01 2.56587e-10 1.86202e-09 ----------------------------------------------------------------------------------------------------- 27 Au 1 1.303334434194259e+00 1.303334434112444e+00 8.18150e-11 3.57123e-10 2 -2.052375740067634e+00 -2.052375740054807e+00 1.28271e-11 5.41744e-10 3 -4.763427741803962e-01 -4.763427741295466e-01 5.08495e-11 3.41141e-10 ----------------------------------------------------------------------------------------------------- 28 Au 1 -1.113252384936784e+00 -1.113252385111909e+00 1.75125e-10 4.42799e-10 2 9.592302916454498e-01 9.592302916299527e-01 1.54972e-11 2.50656e-08 * 3 -5.459448293221317e-01 -5.459448293171738e-01 4.95792e-12 4.51386e-10 ----------------------------------------------------------------------------------------------------- 29 Au 1 -5.060638735848846e-01 -5.060638735933420e-01 8.45746e-12 3.45798e-08 * 2 -7.161002465309617e-01 -7.161002462818170e-01 2.49145e-10 1.53931e-09 3 1.301426919920822e+00 1.301426919785395e+00 1.35427e-10 6.64383e-10 ----------------------------------------------------------------------------------------------------- 30 Au 1 -2.265879373498988e-01 -2.265879373983685e-01 4.84698e-11 1.14350e-10 2 9.441742564541069e-01 9.441742564582509e-01 4.14402e-12 2.15392e-10 3 -3.680945965476319e-01 -3.680945965281409e-01 1.94910e-11 9.89021e-09 * ----------------------------------------------------------------------------------------------------- 31 Au 1 -5.503401221603668e-01 -5.503401220836077e-01 7.67590e-11 5.39505e-09 2 -1.161544718586622e+00 -1.161544718381950e+00 2.04673e-10 1.14884e-09 3 6.312710749952813e-01 6.312710748853251e-01 1.09956e-10 9.08380e-10 ----------------------------------------------------------------------------------------------------- 32 Au 1 7.422945962927031e-01 7.422945965678401e-01 2.75137e-10 1.62274e-09 2 -4.080171818950020e-01 -4.080171816769140e-01 2.18088e-10 1.44186e-09 3 -4.923700838693520e-02 -4.923700821616661e-02 1.70769e-10 2.47674e-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 = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 4.83438e-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 = Si | a0 = 3.20910263062 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -2.123667663071247e+00 -1.723646779390830e+00 4.00021e-01 1.32216e-09 2 -2.390300739860852e+00 -1.947525420473479e+00 4.42775e-01 1.26625e-09 3 -1.654692307648566e+00 -1.320937285079881e+00 3.33755e-01 1.35743e-09 ----------------------------------------------------------------------------------------------------- 2 Si 1 -3.113456209263250e+00 -2.862159188655359e+00 2.51297e-01 3.33735e-08 2 3.607984029551983e+00 4.045884954057932e+00 4.37901e-01 7.93160e-09 3 -7.568973234165894e+00 -5.108557858661171e+00 2.46042e+00 1.22606e-08 ----------------------------------------------------------------------------------------------------- 3 Si 1 -1.253578185854727e+00 -5.964271302916014e-01 6.57151e-01 1.25652e-07 2 -1.024552203621796e+01 -7.373639799216020e+00 2.87188e+00 1.04389e-07 3 -1.536508708601138e+00 -1.256401091375780e+00 2.80108e-01 2.56017e-08 ----------------------------------------------------------------------------------------------------- 4 Si 1 -4.550399428924110e+00 -1.857389835120395e+00 2.69301e+00 2.01978e-09 2 -3.757811206375001e+00 -3.269168423726766e+00 4.88643e-01 7.97250e-10 3 5.127040937813489e+00 5.578809749732152e+00 4.51769e-01 1.42880e-09 ----------------------------------------------------------------------------------------------------- 5 Si 1 1.532641474782731e+00 1.009579186117468e+00 5.23062e-01 7.78570e-10 2 -7.270883291559386e+00 -6.706490988663044e+00 5.64392e-01 3.02631e-09 3 -3.524768470483249e+00 -2.733364179710526e+00 7.91404e-01 6.94934e-09 ----------------------------------------------------------------------------------------------------- 6 Si 1 6.402435007355123e+00 6.030695066311960e+00 3.71740e-01 5.02897e-07 * 2 -1.966226542317627e+00 -1.807418123026814e+00 1.58808e-01 2.79410e-08 3 -1.993025279858010e+00 -1.590980284139148e+00 4.02045e-01 1.20626e-08 ----------------------------------------------------------------------------------------------------- 7 Si 1 2.869087582201368e+00 2.111238561275882e+00 7.57849e-01 9.58342e-07 * 2 -3.795989461953984e+00 -3.263135055526823e+00 5.32854e-01 3.84281e-09 3 -4.495733436855962e+00 -4.339714739116557e+00 1.56019e-01 8.29019e-10 ----------------------------------------------------------------------------------------------------- 8 Si 1 6.280908164718050e+00 5.116333698480215e+00 1.16457e+00 1.19953e-09 2 6.130995516304814e+00 6.807085898641260e+00 6.76090e-01 1.01015e-09 3 2.554614266887853e+00 3.772653529546114e+00 1.21804e+00 3.15546e-09 ----------------------------------------------------------------------------------------------------- 9 Si 1 -2.401272468688328e+00 -1.883564215210993e+00 5.17708e-01 7.74319e-08 2 3.907341377513717e+00 3.245224810587409e+00 6.62117e-01 1.00204e-07 3 -6.959853240968600e+00 -6.028912482960972e+00 9.30941e-01 9.27797e-09 ----------------------------------------------------------------------------------------------------- 10 Si 1 2.121480713297544e+00 2.282602642413901e+00 1.61122e-01 6.47598e-10 2 3.473919066586124e+00 2.987884793426923e+00 4.86034e-01 5.53508e-07 * 3 -5.162179872491423e+00 -4.347056974506672e+00 8.15123e-01 3.14388e-08 ----------------------------------------------------------------------------------------------------- 11 Si 1 9.543074729490318e+00 1.064924602736998e+01 1.10617e+00 8.59639e-10 2 -6.272044347085816e+00 -6.722684299686521e+00 4.50640e-01 1.32995e-09 3 -2.084200522519624e+00 -3.183241791274364e-02 2.05237e+00 2.52128e-09 ----------------------------------------------------------------------------------------------------- 12 Si 1 -1.308760403512543e+01 -1.167215034757267e+01 1.41545e+00 2.24231e-09 2 1.002655775144538e+01 8.645971956249770e+00 1.38059e+00 7.60933e-06 * 3 -7.548013903842041e+00 -6.401581460236324e+00 1.14643e+00 2.20222e-09 ----------------------------------------------------------------------------------------------------- 13 Si 1 -3.321932499118954e+00 -3.660159169490603e+00 3.38227e-01 1.62678e-09 2 4.829414676175583e+00 4.751898913809079e+00 7.75158e-02 2.55756e-09 3 -2.572115878178401e+00 -1.401040294533000e+00 1.17108e+00 3.42445e-09 ----------------------------------------------------------------------------------------------------- 14 Si 1 4.604333265769286e-01 2.893314320557505e-01 1.71102e-01 1.63494e-09 2 3.806990221099419e-01 1.093246182683101e-04 3.80590e-01 1.01207e-09 3 -5.545522573521183e-01 1.216582688617395e-02 5.66718e-01 1.75983e-09 ----------------------------------------------------------------------------------------------------- 15 Si 1 4.491823299325592e+00 2.119928328156563e+00 2.37189e+00 4.32990e-09 2 -2.865208089320624e+00 -2.775850161040388e+00 8.93579e-02 6.77411e-10 3 -2.928435502003915e+00 -2.324027775221670e+00 6.04408e-01 6.87709e-09 ----------------------------------------------------------------------------------------------------- 16 Si 1 -6.564787943869439e+00 -7.056396332108086e+00 4.91608e-01 2.94679e-08 2 5.770809826728140e+00 3.428792315400041e+00 2.34202e+00 2.11128e-09 3 -8.985639942452051e+00 -7.892497437218073e+00 1.09314e+00 2.47249e-09 ----------------------------------------------------------------------------------------------------- 17 Si 1 -4.684217928302792e+00 -4.002784138846634e+00 6.81434e-01 2.00046e-07 2 -5.213810684354315e+00 -4.561678235655568e+00 6.52132e-01 4.92589e-09 3 -1.201258851981372e+00 -1.774118171895824e+00 5.72859e-01 8.75378e-10 ----------------------------------------------------------------------------------------------------- 18 Si 1 -2.407397902750034e+00 -2.783746101353551e+00 3.76348e-01 4.35353e-09 2 4.403796970975884e+00 5.200186864003217e+00 7.96390e-01 6.55524e-08 3 3.967715990614066e+00 2.331497763992592e+00 1.63622e+00 1.63692e-09 ----------------------------------------------------------------------------------------------------- 19 Si 1 -1.735433604137223e+00 -1.451118674351196e+00 2.84315e-01 7.80570e-10 2 -5.499464901676349e+00 -5.106985522437914e+00 3.92479e-01 4.76011e-09 3 2.298750285425262e+00 1.488721659827474e+00 8.10029e-01 1.08832e-06 * ----------------------------------------------------------------------------------------------------- 20 Si 1 -2.577557769463054e+00 -1.899277754063446e+00 6.78280e-01 2.04510e-09 2 3.961285212972076e+00 4.625562730945588e+00 6.64278e-01 3.33260e-08 3 4.255077459704099e+00 3.480053507899100e+00 7.75024e-01 5.43740e-06 * ----------------------------------------------------------------------------------------------------- 21 Si 1 -1.962566325725975e+00 -2.781484063113326e+00 8.18918e-01 8.22962e-08 2 -4.160262157257426e+00 -2.501441109264034e+00 1.65882e+00 1.55940e-09 3 1.966170174461417e+00 1.605453745543457e+00 3.60716e-01 6.30014e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 2.346264482334510e+00 1.270197860025586e+00 1.07607e+00 1.27056e-05 * 2 2.699477049474480e+00 3.057246208612859e+00 3.57769e-01 9.58645e-10 3 3.262875727798962e+00 2.887816929789592e+00 3.75059e-01 8.12214e-08 ----------------------------------------------------------------------------------------------------- 23 Si 1 1.318007958964901e+00 1.151991935865025e+00 1.66016e-01 1.72512e-07 2 -2.440604067291059e-01 -2.276013432338345e-01 1.64591e-02 2.13381e-09 3 1.682519644547845e+00 1.452886321237648e+00 2.29633e-01 1.62807e-09 ----------------------------------------------------------------------------------------------------- 24 Si 1 5.007375051414539e+00 4.715118397763526e+00 2.92257e-01 1.44941e-06 * 2 1.930611963789792e+00 2.004531168055570e+00 7.39192e-02 1.20420e-06 * 3 3.354205885870713e+00 2.457536285975761e+00 8.96670e-01 3.18990e-06 * ----------------------------------------------------------------------------------------------------- 25 Si 1 -1.131223314639740e+01 -7.971610702181857e+00 3.34062e+00 1.93134e-09 2 -9.354980978839173e+00 -9.418502212998328e+00 6.35212e-02 9.98443e-08 3 2.890983616871046e+00 2.487073406215259e+00 4.03910e-01 8.25288e-09 ----------------------------------------------------------------------------------------------------- 26 Si 1 7.748660455946198e+00 7.678971697293281e+00 6.96888e-02 4.71833e-09 2 9.158962829520293e+00 6.336449181686517e+00 2.82251e+00 3.83251e-07 3 4.401172090980453e+00 3.459693986627534e+00 9.41478e-01 1.78317e-09 ----------------------------------------------------------------------------------------------------- 27 Si 1 -1.842955431542166e-01 5.450275988889274e-04 1.84841e-01 1.02494e-07 2 -8.051494105325648e-01 -1.022986428943479e+00 2.17837e-01 7.49216e-09 3 1.249918861738337e+01 9.127950863815748e+00 3.37124e+00 5.71695e-07 * ----------------------------------------------------------------------------------------------------- 28 Si 1 -1.923692567104258e+00 -1.498436958511781e+00 4.25256e-01 1.74248e-09 2 1.752260766873880e+00 1.378103545093549e+00 3.74157e-01 2.01547e-09 3 2.047001363351514e+00 1.624142058867307e+00 4.22859e-01 1.38137e-09 ----------------------------------------------------------------------------------------------------- 29 Si 1 -3.330006779415727e+00 -4.390730186807557e+00 1.06072e+00 3.79408e-09 2 -8.346276342856578e+00 -8.701114926322004e+00 3.54839e-01 5.41714e-08 3 -5.317047683301912e+00 -6.840163052106764e+00 1.52312e+00 1.12742e-07 ----------------------------------------------------------------------------------------------------- 30 Si 1 1.341339390538247e+01 1.196052695506652e+01 1.45287e+00 9.54007e-09 2 1.037684168625146e+01 9.674985641158599e+00 7.01856e-01 4.01311e-08 3 -9.178753916634927e-01 -1.733993421346044e+00 8.16118e-01 2.36672e-09 ----------------------------------------------------------------------------------------------------- 31 Si 1 7.549918750377801e+00 6.938975847691250e+00 6.10943e-01 7.37891e-06 * 2 -7.331767887500464e+00 -7.326968961612820e+00 4.79893e-03 9.78422e-08 3 8.735352247317390e+00 8.141902285563397e+00 5.93450e-01 1.03528e-05 * ----------------------------------------------------------------------------------------------------- 32 Si 1 -4.551404901801924e+00 -5.234200778511841e+00 6.82796e-01 2.17346e-09 2 7.108800738163681e+00 6.543273381412794e+00 5.65527e-01 2.07695e-06 * 3 5.962206175340291e+00 5.216822043717048e+00 7.45384e-01 1.89353e-06 * ----------------------------------------------------------------------------------------------------- * 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 = 2: |F_model - F_numer| error = ----------------------- = 3.48128e+03 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 = Au Si | a0 = 3.78021126343 | (Configuration in file "config-AuSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 1.933943090276515e-01 1.933943089802826e-01 4.73688e-11 9.80382e-10 2 8.576570318772017e-02 8.576570317974297e-02 7.97720e-12 1.74224e-10 3 2.162523982198809e-01 2.162523982396454e-01 1.97644e-11 5.98261e-10 ----------------------------------------------------------------------------------------------------- 2 Au 1 1.361250131182569e+00 1.361250131184227e+00 1.65845e-12 7.91887e-11 2 -3.668247355587985e+00 -3.668247355587043e+00 9.41913e-13 2.74689e-09 3 -6.067002391373442e+00 -6.067002391391277e+00 1.78355e-11 3.68388e-10 ----------------------------------------------------------------------------------------------------- 3 Au 1 -5.537852919181656e-01 -5.537852920479094e-01 1.29744e-10 3.71251e-09 2 -1.782705280592369e+00 -1.782705280398497e+00 1.93872e-10 7.44232e-10 3 -9.704926514594634e-01 -9.704926513917483e-01 6.77151e-11 6.07571e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -1.797891688355270e+00 -1.797891688375480e+00 2.02105e-11 2.72050e-09 2 -1.098679561647616e+00 -1.098679561577097e+00 7.05191e-11 7.24163e-10 3 1.211575068025686e+00 1.211575068104113e+00 7.84275e-11 3.83158e-10 ----------------------------------------------------------------------------------------------------- 5 Si 1 4.746604784299802e-01 4.746604785751132e-01 1.45133e-10 1.87908e-09 2 1.078412783509251e+00 1.078412783463257e+00 4.59937e-11 2.29083e-09 3 1.190615745952445e+00 1.190615745515463e+00 4.36982e-10 8.48771e-10 ----------------------------------------------------------------------------------------------------- 6 Si 1 -7.111942529274138e-01 -7.111942523746974e-01 5.52716e-10 5.33459e-09 2 -8.015184841470041e-01 -8.015184844649363e-01 3.17932e-10 1.04217e-09 3 8.918981072168357e-01 8.918981073323495e-01 1.15514e-10 3.42483e-09 ----------------------------------------------------------------------------------------------------- 7 Au 1 -1.034937520836373e+00 -1.034937520808704e+00 2.76688e-11 3.11611e-09 2 1.340052778553386e+00 1.340052778640898e+00 8.75129e-11 1.37786e-09 3 -1.596498287451702e-01 -1.596498283541189e-01 3.91051e-10 6.47639e-10 ----------------------------------------------------------------------------------------------------- 8 Au 1 1.821099077726369e+00 1.821099077662445e+00 6.39238e-11 1.13597e-09 2 -4.829266391689076e+00 -4.829266390888669e+00 8.00407e-10 8.41411e-09 3 1.435401308489434e+00 1.435401308715160e+00 2.25726e-10 2.34290e-09 ----------------------------------------------------------------------------------------------------- 9 Au 1 -6.621792003826369e+00 -6.621792003668864e+00 1.57505e-10 2.64437e-09 2 3.666056804672471e+00 3.666056804427249e+00 2.45222e-10 5.24709e-10 3 -5.595346051219636e+00 -5.595346051271547e+00 5.19114e-11 1.22417e-09 ----------------------------------------------------------------------------------------------------- 10 Si 1 -2.890225850384608e-02 -2.890225849851939e-02 5.32668e-12 8.48197e-09 2 -1.281025901582638e+00 -1.281025901805490e+00 2.22852e-10 8.23509e-10 3 1.236103796315389e+00 1.236103796518715e+00 2.03326e-10 5.51494e-09 ----------------------------------------------------------------------------------------------------- 11 Au 1 3.011407741852058e+00 3.011407743257939e+00 1.40588e-09 3.45541e-09 2 4.034392495555704e+00 4.034392495373277e+00 1.82427e-10 2.63635e-09 3 6.070426969723569e+00 6.070426969580982e+00 1.42587e-10 5.37689e-09 ----------------------------------------------------------------------------------------------------- 12 Si 1 1.350727393046563e+00 1.350727393060753e+00 1.41898e-11 3.66689e-10 2 -1.143193193385992e+00 -1.143193193562053e+00 1.76062e-10 3.02497e-10 3 -3.326564674701018e-02 -3.326564670047928e-02 4.65309e-11 6.53679e-11 ----------------------------------------------------------------------------------------------------- 13 Si 1 -7.397046867236656e-01 -7.397046866328741e-01 9.07915e-11 4.32124e-09 2 8.419920931121880e-01 8.419920927475816e-01 3.64606e-10 1.61265e-09 3 -1.443789861909132e+00 -1.443789861034863e+00 8.74270e-10 2.32850e-09 ----------------------------------------------------------------------------------------------------- 14 Si 1 -4.654936263699045e-01 -4.654936263497096e-01 2.01949e-11 5.04917e-10 2 -7.271946330600816e-01 -7.271946331002219e-01 4.01403e-11 1.28265e-09 3 8.059346548503996e-01 8.059346546580105e-01 1.92389e-10 2.50404e-09 ----------------------------------------------------------------------------------------------------- 15 Au 1 4.666846627888765e+00 4.666846628030154e+00 1.41388e-10 2.22771e-09 2 6.236965160988698e-01 6.236965161299481e-01 3.10784e-11 5.55008e-10 3 -1.202759257552457e+00 -1.202759258167521e+00 6.15064e-10 1.73381e-09 ----------------------------------------------------------------------------------------------------- 16 Si 1 -1.370111332796770e+00 -1.370111332786212e+00 1.05580e-11 3.93689e-09 2 2.491495896549600e+00 2.491495896482441e+00 6.71587e-11 2.01020e-09 3 -2.393938833128331e+00 -2.393938833027113e+00 1.01218e-10 8.52069e-10 ----------------------------------------------------------------------------------------------------- 17 Au 1 -2.854471586069416e+00 -2.854471586330365e+00 2.60949e-10 1.77184e-08 * 2 -5.297543093776014e+00 -5.297543093808671e+00 3.26574e-11 3.59989e-08 * 3 -6.308463239340096e+00 -6.308463239372624e+00 3.25278e-11 8.16702e-10 ----------------------------------------------------------------------------------------------------- 18 Si 1 8.456615246011411e-01 8.456615245077652e-01 9.33759e-11 9.49264e-10 2 1.764359185063951e+00 1.764359185129794e+00 6.58431e-11 5.06220e-10 3 -1.707500336131451e-01 -1.707500338621043e-01 2.48959e-10 1.20239e-09 ----------------------------------------------------------------------------------------------------- 19 Si 1 3.304539410501223e+00 3.304539410543051e+00 4.18274e-11 3.36144e-10 2 -3.590907457134233e-01 -3.590907454645945e-01 2.48829e-10 1.55794e-09 3 2.302187788508558e+00 2.302187788489008e+00 1.95506e-11 5.14655e-10 ----------------------------------------------------------------------------------------------------- 20 Si 1 -6.675986587797660e-01 -6.675986588932487e-01 1.13483e-10 1.37864e-10 2 5.890626917691728e+00 5.890626917790761e+00 9.90328e-11 6.44309e-10 3 4.410927868507316e+00 4.410927868626690e+00 1.19374e-10 1.16365e-09 ----------------------------------------------------------------------------------------------------- 21 Au 1 2.129069370175984e+00 2.129069370307145e+00 1.31161e-10 2.47638e-09 2 1.890109113511795e-01 1.890109111085890e-01 2.42591e-10 6.46288e-10 3 1.393300276590148e+00 1.393300276644042e+00 5.38940e-11 4.15199e-09 ----------------------------------------------------------------------------------------------------- 22 Si 1 -1.169201528914593e+00 -1.169201528994182e+00 7.95886e-11 1.75678e-09 2 -3.893639204306014e-01 -3.893639203914150e-01 3.91864e-11 1.19227e-09 3 4.363888400660759e-01 4.363888400101117e-01 5.59642e-11 3.56651e-09 ----------------------------------------------------------------------------------------------------- 23 Si 1 -1.712905791570848e+00 -1.712905791622549e+00 5.17006e-11 2.21508e-10 2 1.927213695780683e+00 1.927213695618653e+00 1.62031e-10 5.13885e-10 3 -1.487661770986677e+00 -1.487661770991286e+00 4.60942e-12 7.12830e-10 ----------------------------------------------------------------------------------------------------- 24 Si 1 1.045479163349859e+00 1.045479163322444e+00 2.74150e-11 1.76799e-09 2 -2.591524934688645e-01 -2.591524931971173e-01 2.71747e-10 9.31017e-10 3 -6.191219821072931e-01 -6.191219821803881e-01 7.30950e-11 1.80923e-09 ----------------------------------------------------------------------------------------------------- 25 Au 1 -1.762949729173996e+00 -1.762949729243339e+00 6.93436e-11 3.19271e-10 2 -2.232765486624902e+00 -2.232765486535395e+00 8.95071e-11 1.05076e-09 3 -1.083547410390342e+00 -1.083547410455439e+00 6.50979e-11 4.26198e-10 ----------------------------------------------------------------------------------------------------- 26 Au 1 -1.589762952212729e+00 -1.589762951965901e+00 2.46828e-10 7.60072e-08 * 2 2.130603423415092e+00 2.130603423746882e+00 3.31791e-10 3.96731e-09 3 -4.372287703130960e+00 -4.372287703115456e+00 1.55040e-11 3.59229e-09 ----------------------------------------------------------------------------------------------------- 27 Si 1 7.948697267421612e-01 7.948697266213298e-01 1.20831e-10 5.95651e-09 2 -1.227298488136832e+00 -1.227298488017813e+00 1.19019e-10 1.24955e-09 3 6.686941118749491e-01 6.686941118844609e-01 9.51184e-12 4.97441e-09 ----------------------------------------------------------------------------------------------------- 28 Au 1 -8.213577020518653e-01 -8.213577020791324e-01 2.72671e-11 5.31529e-10 2 6.779763249255040e-01 6.779763248748516e-01 5.06524e-11 1.44098e-09 3 1.835628376663368e+00 1.835628376910514e+00 2.47146e-10 1.40365e-09 ----------------------------------------------------------------------------------------------------- 29 Au 1 -1.228104580436934e+00 -1.228104580704235e+00 2.67301e-10 1.84551e-09 2 -2.882571975436817e+00 -2.882571975473402e+00 3.65854e-11 1.69399e-08 * 3 3.505644936138014e+00 3.505644939203129e+00 3.06512e-09 2.22957e-09 ----------------------------------------------------------------------------------------------------- 30 Au 1 1.813428919641799e+00 1.813428919691349e+00 4.95497e-11 1.47633e-09 2 1.116302019254169e+00 1.116302019397298e+00 1.43129e-10 7.12623e-09 3 1.175478165177047e+00 1.175478164129168e+00 1.04788e-09 7.04116e-10 ----------------------------------------------------------------------------------------------------- 31 Au 1 -8.248671341946545e-01 -8.248671342880954e-01 9.34409e-11 1.04100e-09 2 -1.023235698751778e+00 -1.023235698801625e+00 4.98470e-11 5.39331e-10 3 -8.692808617296738e-01 -8.692808617620452e-01 3.23714e-11 1.53892e-09 ----------------------------------------------------------------------------------------------------- 32 Au 1 3.142598451496450e+00 3.142598451635822e+00 1.39372e-10 1.57958e-10 2 1.144895155310495e+00 1.144895155383148e+00 7.26532e-11 7.46333e-10 3 3.990899111113714e+00 3.990899110997125e+00 1.16589e-10 2.51920e-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 = 7, direction = 3: |F_model - F_numer| error = ----------------------- = 2.44943e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.48128e+03 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 3.48128e+03 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.