!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 4.182049751281738 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 5.471454229614653e-01 5.471454228791266e-01 8.23387e-11 1.33120e-09 2 -4.442222034088728e-01 -4.442222033552841e-01 5.35887e-11 4.67153e-10 3 -4.753941702815719e-01 -4.753941702941699e-01 1.25980e-11 1.10904e-09 ----------------------------------------------------------------------------------------------------- 2 Au 1 -5.828688660829802e-01 -5.828688653260130e-01 7.56967e-10 1.15311e-08 * 2 4.511202267156862e-01 4.511202267714358e-01 5.57496e-11 5.06628e-09 3 8.266414099998513e-01 8.266414101396665e-01 1.39815e-10 2.74620e-10 ----------------------------------------------------------------------------------------------------- 3 Au 1 3.985527522069368e-01 3.985527521887076e-01 1.82293e-11 3.15953e-10 2 7.516939152580033e-01 7.516939153433351e-01 8.53317e-11 5.92466e-10 3 -3.709162862528771e-01 -3.709162861814058e-01 7.14713e-11 9.00527e-09 * ----------------------------------------------------------------------------------------------------- 4 Au 1 8.972179944291222e-01 8.972179942314743e-01 1.97648e-10 7.73365e-10 2 1.186858245870192e+00 1.186858248309593e+00 2.43940e-09 6.16191e-10 3 1.010946020492195e+00 1.010946019178576e+00 1.31362e-09 4.70748e-10 ----------------------------------------------------------------------------------------------------- 5 Au 1 8.588091375657360e-02 8.588091368589358e-02 7.06800e-11 1.44090e-09 2 2.196337962366700e-01 2.196337963459073e-01 1.09237e-10 1.99390e-09 3 5.970750397383290e-01 5.970750399517680e-01 2.13439e-10 5.88234e-10 ----------------------------------------------------------------------------------------------------- 6 Au 1 -4.801388730632678e-01 -4.801388730792989e-01 1.60311e-11 6.30880e-10 2 4.087491875906418e-02 4.087491887985664e-02 1.20792e-10 9.10268e-10 3 2.442109285378440e-01 2.442109286453166e-01 1.07473e-10 1.99085e-09 ----------------------------------------------------------------------------------------------------- 7 Au 1 1.175919582297518e+00 1.175919582218455e+00 7.90630e-11 1.04473e-09 2 -2.080002522441653e+00 -2.080002522759160e+00 3.17507e-10 1.94235e-09 3 -2.633413802819225e+00 -2.633413802776960e+00 4.22649e-11 5.93672e-10 ----------------------------------------------------------------------------------------------------- 8 Au 1 -1.524577215728919e+00 -1.524577215840335e+00 1.11417e-10 1.56209e-09 2 1.638665252777803e-01 1.638665256928807e-01 4.15100e-10 1.66201e-09 3 -4.217119600744521e-01 -4.217119602166801e-01 1.42228e-10 1.22739e-09 ----------------------------------------------------------------------------------------------------- 9 Au 1 4.182027782723545e-02 4.182027773971049e-02 8.75250e-11 6.63725e-11 2 -6.217180433686398e-01 -6.217180439746375e-01 6.05998e-10 3.82403e-09 3 3.400781721698872e-01 3.400781738871719e-01 1.71728e-09 2.73663e-09 ----------------------------------------------------------------------------------------------------- 10 Au 1 -5.825740747155806e-01 -5.825740746490389e-01 6.65418e-11 9.78982e-10 2 6.827717075869626e-01 6.827717075094113e-01 7.75513e-11 4.18923e-10 3 -4.701952599696295e-01 -4.701952598247791e-01 1.44850e-10 1.61837e-09 ----------------------------------------------------------------------------------------------------- 11 Au 1 -1.283313886707605e+00 -1.283313886912871e+00 2.05266e-10 7.14009e-10 2 -1.356292921167062e+00 -1.356292921325106e+00 1.58044e-10 1.77860e-09 3 1.038775680124146e+00 1.038775680027523e+00 9.66225e-11 1.12085e-09 ----------------------------------------------------------------------------------------------------- 12 Au 1 5.143126815822339e-01 5.143126815756468e-01 6.58706e-12 5.58528e-10 2 -4.440416393060979e-01 -4.440416392620031e-01 4.40947e-11 2.95607e-10 3 1.156177605405163e-01 1.156177606842403e-01 1.43724e-10 7.09918e-10 ----------------------------------------------------------------------------------------------------- 13 Au 1 -1.044332100620957e+00 -1.044332100869517e+00 2.48560e-10 2.76209e-10 2 -1.990373017520498e+00 -1.990373017513626e+00 6.87206e-12 1.50100e-09 3 -2.968765154503723e+00 -2.968765154464066e+00 3.96567e-11 7.16326e-10 ----------------------------------------------------------------------------------------------------- 14 Au 1 3.776489359838970e-01 3.776489356041504e-01 3.79747e-10 1.15427e-09 2 6.123150831397033e-01 6.123150831341334e-01 5.56988e-12 1.43343e-10 3 -2.686252383973218e-01 -2.686252384570992e-01 5.97775e-11 1.28408e-09 ----------------------------------------------------------------------------------------------------- 15 Au 1 2.754977871555233e+00 2.754977871612702e+00 5.74696e-11 1.67893e-09 2 -9.335320718908443e-01 -9.335320723646044e-01 4.73760e-10 1.70615e-09 3 1.156417571763110e+00 1.156417572048587e+00 2.85476e-10 1.45244e-09 ----------------------------------------------------------------------------------------------------- 16 Au 1 -2.142089388200595e-01 -2.142089388308939e-01 1.08344e-11 6.82975e-10 2 2.548722546061357e+00 2.548722545664707e+00 3.96650e-10 1.05379e-08 * 3 1.081961772325581e+00 1.081961772549568e+00 2.23987e-10 9.74121e-10 ----------------------------------------------------------------------------------------------------- 17 Au 1 4.043488440239996e-01 4.043488441664381e-01 1.42439e-10 1.08856e-07 * 2 5.111847898482474e-01 5.111847898100128e-01 3.82346e-11 2.03742e-10 3 2.404545513774727e-01 2.404545513251935e-01 5.22793e-11 8.08822e-10 ----------------------------------------------------------------------------------------------------- 18 Au 1 2.811207678351488e-01 2.811207679128250e-01 7.76763e-11 2.72223e-09 2 8.861440662660527e-01 8.861440660053412e-01 2.60711e-10 1.19572e-08 * 3 -7.561955115966059e-01 -7.561955109285933e-01 6.68013e-10 9.38043e-09 * ----------------------------------------------------------------------------------------------------- 19 Au 1 2.137491006546661e-01 2.137491003856224e-01 2.69044e-10 6.76338e-10 2 9.479027331501122e-02 9.479027328859363e-02 2.64176e-11 2.59163e-10 3 -1.247426682085203e-01 -1.247426682312425e-01 2.27222e-11 2.37647e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 3.972801677235117e-01 3.972801675823963e-01 1.41115e-10 2.07291e-09 2 1.495403899373102e-01 1.495403899370898e-01 2.20407e-13 2.23841e-09 3 -4.629554133871453e-01 -4.629554133605686e-01 2.65767e-11 6.98939e-10 ----------------------------------------------------------------------------------------------------- 21 Au 1 -1.540716642860199e+00 -1.540716642864441e+00 4.24172e-12 1.83727e-09 2 2.660514943990408e-01 2.660514944369947e-01 3.79539e-11 2.12103e-09 3 1.660719928976393e+00 1.660719928936567e+00 3.98255e-11 2.50654e-09 ----------------------------------------------------------------------------------------------------- 22 Au 1 1.690350064998882e-01 1.690350071832678e-01 6.83380e-10 1.29335e-09 2 1.538047791139862e+00 1.538047791113404e+00 2.64577e-11 7.54405e-10 3 1.847325852295217e+00 1.847325852206290e+00 8.89275e-11 6.74869e-10 ----------------------------------------------------------------------------------------------------- 23 Au 1 -5.383465523363199e-01 -5.383465523105790e-01 2.57409e-11 2.16686e-10 2 4.644200135291963e-01 4.644200134273095e-01 1.01887e-10 2.48795e-09 3 -4.548800904923564e-01 -4.548800905418141e-01 4.94577e-11 1.80322e-10 ----------------------------------------------------------------------------------------------------- 24 Au 1 1.770510294567151e-02 1.770510302600154e-02 8.03300e-11 7.93551e-10 2 9.854632342186841e-02 9.854632343357561e-02 1.17072e-11 1.22314e-09 3 -8.654184100191815e-01 -8.654184099724371e-01 4.67444e-11 6.19142e-10 ----------------------------------------------------------------------------------------------------- 25 Au 1 8.120064916726977e-01 8.120064915685736e-01 1.04124e-10 2.40249e-09 2 -2.583266083478035e-01 -2.583266085806441e-01 2.32841e-10 1.17890e-09 3 -2.051107630625855e-03 -2.051107581488932e-03 4.91369e-11 1.14293e-09 ----------------------------------------------------------------------------------------------------- 26 Au 1 -9.470294754749417e-01 -9.470294760864719e-01 6.11530e-10 8.21865e-10 2 -1.034397403298852e-01 -1.034397404932791e-01 1.63394e-10 1.79941e-09 3 -3.780384011863696e-01 -3.780384009967464e-01 1.89623e-10 2.98209e-09 ----------------------------------------------------------------------------------------------------- 27 Au 1 1.303334434194274e+00 1.303334434161867e+00 3.24076e-11 1.43073e-09 2 -2.052375740067687e+00 -2.052375740345642e+00 2.77955e-10 1.08794e-09 3 -4.763427741803627e-01 -4.763427742441042e-01 6.37415e-11 2.44298e-10 ----------------------------------------------------------------------------------------------------- 28 Au 1 -1.113252384936818e+00 -1.113252384931145e+00 5.67302e-12 3.38300e-10 2 9.592302916454739e-01 9.592302917435641e-01 9.80902e-11 3.09986e-10 3 -5.459448293221217e-01 -5.459448293252321e-01 3.11040e-12 1.02448e-09 ----------------------------------------------------------------------------------------------------- 29 Au 1 -5.060638735849052e-01 -5.060638735112706e-01 7.36347e-11 4.28096e-10 2 -7.161002465309323e-01 -7.161002465049560e-01 2.59763e-11 2.00204e-09 3 1.301426919920788e+00 1.301426919834694e+00 8.60934e-11 1.22326e-09 ----------------------------------------------------------------------------------------------------- 30 Au 1 -2.265879373499154e-01 -2.265879373325710e-01 1.73443e-11 8.06449e-10 2 9.441742564539625e-01 9.441742564887696e-01 3.48072e-11 6.81975e-10 3 -3.680945965474392e-01 -3.680945966847369e-01 1.37298e-10 1.87075e-10 ----------------------------------------------------------------------------------------------------- 31 Au 1 -5.503401221603423e-01 -5.503401223188671e-01 1.58525e-10 2.08564e-09 2 -1.161544718586462e+00 -1.161544718489067e+00 9.73954e-11 2.20164e-09 3 6.312710749951238e-01 6.312710749266994e-01 6.84244e-11 2.46605e-10 ----------------------------------------------------------------------------------------------------- 32 Au 1 7.422945962927375e-01 7.422945965712002e-01 2.78463e-10 9.09382e-10 2 -4.080171818950054e-01 -4.080171818581125e-01 3.68929e-11 2.42900e-09 3 -4.923700838692419e-02 -4.923700830735958e-02 7.95646e-11 3.66453e-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 = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 2.39563e-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 = 3.2091026306152344 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -2.123667663071202e+00 -1.723646781267102e+00 4.00021e-01 2.28283e-09 2 -2.390300739860823e+00 -1.947525420514203e+00 4.42775e-01 1.11912e-09 3 -1.654692307648491e+00 -1.320938900266463e+00 3.33753e-01 2.13613e-06 ----------------------------------------------------------------------------------------------------- 2 Si 1 -3.113456209263167e+00 -2.862159469713830e+00 2.51297e-01 1.38501e-06 2 3.607984029552012e+00 4.045884949107770e+00 4.37901e-01 1.53298e-06 3 -7.568973234165834e+00 -5.108557965554565e+00 2.46042e+00 8.29499e-07 ----------------------------------------------------------------------------------------------------- 3 Si 1 -1.253578185854920e+00 -5.964272633866003e-01 6.57151e-01 1.55539e-06 2 -1.024552203621784e+01 -7.373639800449377e+00 2.87188e+00 9.04167e-07 3 -1.536508708600905e+00 -1.256401240169567e+00 2.80107e-01 1.02317e-06 ----------------------------------------------------------------------------------------------------- 4 Si 1 -4.550399428924037e+00 -1.857389837438161e+00 2.69301e+00 1.99871e-08 2 -3.757811206374841e+00 -3.269168423586070e+00 4.88643e-01 2.87542e-07 3 5.127040937813339e+00 5.578809748726900e+00 4.51769e-01 1.97538e-09 ----------------------------------------------------------------------------------------------------- 5 Si 1 1.532641474782790e+00 1.009579185441849e+00 5.23062e-01 1.64577e-09 2 -7.270883291559219e+00 -6.706490989018384e+00 5.64392e-01 4.73656e-09 3 -3.524768470483198e+00 -2.733364179730208e+00 7.91404e-01 2.36092e-09 ----------------------------------------------------------------------------------------------------- 6 Si 1 6.402435007354908e+00 6.030695094585728e+00 3.71740e-01 1.18600e-05 * 2 -1.966226542317610e+00 -1.807418154217367e+00 1.58808e-01 3.03535e-07 3 -1.993025279857921e+00 -1.590980340943651e+00 4.02045e-01 1.00180e-05 * ----------------------------------------------------------------------------------------------------- 7 Si 1 2.869087582201259e+00 2.111238549218310e+00 7.57849e-01 1.48741e-09 2 -3.795989461953863e+00 -3.263135054748166e+00 5.32854e-01 1.55933e-09 3 -4.495733436855835e+00 -4.339714798112487e+00 1.56019e-01 1.26184e-07 ----------------------------------------------------------------------------------------------------- 8 Si 1 6.280908164718098e+00 5.116333699054217e+00 1.16457e+00 2.39073e-09 2 6.130995516304877e+00 6.807085898662522e+00 6.76090e-01 2.72580e-09 3 2.554614266887740e+00 3.772653514933719e+00 1.21804e+00 1.11887e-07 ----------------------------------------------------------------------------------------------------- 9 Si 1 -2.401272468688272e+00 -1.883564214896071e+00 5.17708e-01 2.03564e-09 2 3.907341377513575e+00 3.245224779741417e+00 6.62117e-01 1.65260e-09 3 -6.959853240968397e+00 -6.028912483512768e+00 9.30941e-01 1.15096e-06 ----------------------------------------------------------------------------------------------------- 10 Si 1 2.121480713297576e+00 2.282601580305363e+00 1.61121e-01 1.50586e-06 2 3.473919066586125e+00 2.987884541002285e+00 4.86035e-01 1.30137e-09 3 -5.162179872491422e+00 -4.347056982954527e+00 8.15123e-01 1.72506e-06 ----------------------------------------------------------------------------------------------------- 11 Si 1 9.543074729490231e+00 1.064924598818879e+01 1.10617e+00 7.45511e-07 2 -6.272044347085892e+00 -6.722683987827019e+00 4.50640e-01 1.07283e-06 3 -2.084200522519602e+00 -3.183275710539701e-02 2.05237e+00 6.60006e-07 ----------------------------------------------------------------------------------------------------- 12 Si 1 -1.308760403512536e+01 -1.167215097681449e+01 1.41545e+00 1.65463e-04 * 2 1.002655775144520e+01 8.645972786948334e+00 1.38058e+00 2.09577e-04 * 3 -7.548013903841925e+00 -6.401581460676709e+00 1.14643e+00 1.00021e-09 ----------------------------------------------------------------------------------------------------- 13 Si 1 -3.321932499118895e+00 -3.660159142021255e+00 3.38227e-01 1.18659e-06 2 4.829414676175449e+00 4.751898913997887e+00 7.75158e-02 5.80295e-10 3 -2.572115878178306e+00 -1.401040291047074e+00 1.17108e+00 3.14350e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 4.604333265768994e-01 2.893315954667735e-01 1.71102e-01 3.15477e-06 2 3.806990221099035e-01 1.094411838589916e-04 3.80590e-01 1.48006e-05 * 3 -5.545522573520787e-01 1.216552049386208e-02 5.66718e-01 8.70849e-06 * ----------------------------------------------------------------------------------------------------- 15 Si 1 4.491823299325653e+00 2.119928327008232e+00 2.37189e+00 1.16360e-09 2 -2.865208089320838e+00 -2.775850162400731e+00 8.93579e-02 2.60601e-09 3 -2.928435502003961e+00 -2.324027783132011e+00 6.04408e-01 2.12984e-06 ----------------------------------------------------------------------------------------------------- 16 Si 1 -6.564787943869553e+00 -7.056395204298363e+00 4.91607e-01 1.70566e-06 2 5.770809826728132e+00 3.428792339630151e+00 2.34202e+00 7.33179e-07 3 -8.985639942451984e+00 -7.892497454231764e+00 1.09314e+00 2.08257e-07 ----------------------------------------------------------------------------------------------------- 17 Si 1 -4.684217928302599e+00 -4.002784138441269e+00 6.81434e-01 5.68978e-10 2 -5.213810684354377e+00 -4.561678231990131e+00 6.52132e-01 5.68843e-10 3 -1.201258851981658e+00 -1.774117938026347e+00 5.72859e-01 4.29503e-06 ----------------------------------------------------------------------------------------------------- 18 Si 1 -2.407397902750102e+00 -2.783746099886220e+00 3.76348e-01 2.81604e-08 2 4.403796970975603e+00 5.200186865575719e+00 7.96390e-01 1.20680e-09 3 3.967715990613823e+00 2.331497763841863e+00 1.63622e+00 1.51713e-09 ----------------------------------------------------------------------------------------------------- 19 Si 1 -1.735433604137074e+00 -1.451119253380318e+00 2.84314e-01 4.55114e-06 2 -5.499464901676287e+00 -5.106986224111493e+00 3.92479e-01 9.13308e-06 * 3 2.298750285425255e+00 1.488721765147448e+00 8.10029e-01 1.64143e-05 * ----------------------------------------------------------------------------------------------------- 20 Si 1 -2.577557769463136e+00 -1.899277751739322e+00 6.78280e-01 9.01294e-10 2 3.961285212972218e+00 4.625562729757968e+00 6.64278e-01 2.44990e-09 3 4.255077459704232e+00 3.480054127389392e+00 7.75023e-01 5.93907e-05 * ----------------------------------------------------------------------------------------------------- 21 Si 1 -1.962566325725916e+00 -2.781484073840085e+00 8.18918e-01 7.98632e-08 2 -4.160262157257394e+00 -2.501441113228707e+00 1.65882e+00 1.35222e-07 3 1.966170174461345e+00 1.605453757483188e+00 3.60716e-01 9.99862e-07 ----------------------------------------------------------------------------------------------------- 22 Si 1 2.346264482334493e+00 1.270197737782780e+00 1.07607e+00 2.35844e-09 2 2.699477049474453e+00 3.057246200854599e+00 3.57769e-01 1.56212e-06 3 3.262875727798825e+00 2.887816926668522e+00 3.75059e-01 2.42893e-09 ----------------------------------------------------------------------------------------------------- 23 Si 1 1.318007958964877e+00 1.151991948061819e+00 1.66016e-01 1.68800e-06 2 -2.440604067290935e-01 -2.276013506282097e-01 1.64591e-02 1.52201e-06 3 1.682519644547838e+00 1.452886321056542e+00 2.29633e-01 3.01319e-09 ----------------------------------------------------------------------------------------------------- 24 Si 1 5.007375051414467e+00 4.715119013567853e+00 2.92256e-01 5.19823e-06 2 1.930611963789738e+00 2.004531175942597e+00 7.39192e-02 1.69798e-09 3 3.354205885870709e+00 2.457536709153882e+00 8.96669e-01 2.52886e-05 * ----------------------------------------------------------------------------------------------------- 25 Si 1 -1.131223314639745e+01 -7.971610745710609e+00 3.34062e+00 3.43861e-07 2 -9.354980978839139e+00 -9.418502201290496e+00 6.35212e-02 2.35871e-06 3 2.890983616870777e+00 2.487073406534229e+00 4.03910e-01 1.77175e-09 ----------------------------------------------------------------------------------------------------- 26 Si 1 7.748660455946291e+00 7.678971719114032e+00 6.96887e-02 3.58037e-08 2 9.158962829520252e+00 6.336449143589276e+00 2.82251e+00 1.54214e-07 3 4.401172090980390e+00 3.459693987174998e+00 9.41478e-01 2.67636e-09 ----------------------------------------------------------------------------------------------------- 27 Si 1 -1.842955431539109e-01 5.449604123308145e-04 1.84841e-01 1.10407e-06 2 -8.051494105325516e-01 -1.022986428216953e+00 2.17837e-01 1.13856e-09 3 1.249918861738334e+01 9.127950811078184e+00 3.37124e+00 5.78841e-07 ----------------------------------------------------------------------------------------------------- 28 Si 1 -1.923692567104292e+00 -1.498436957085481e+00 4.25256e-01 1.74694e-09 2 1.752260766873920e+00 1.378103548145816e+00 3.74157e-01 5.30358e-09 3 2.047001363351538e+00 1.624142058836855e+00 4.22859e-01 1.90910e-10 ----------------------------------------------------------------------------------------------------- 29 Si 1 -3.330006779415972e+00 -4.390730178186234e+00 1.06072e+00 3.62608e-08 2 -8.346276342856358e+00 -8.701114888282014e+00 3.54839e-01 9.69182e-08 3 -5.317047683301819e+00 -6.840163068680239e+00 1.52312e+00 1.93447e-08 ----------------------------------------------------------------------------------------------------- 30 Si 1 1.341339390538232e+01 1.196052695993506e+01 1.45287e+00 2.72372e-08 2 1.037684168625155e+01 9.674985652004523e+00 7.01856e-01 1.14134e-06 3 -9.178753916633218e-01 -1.733993421968851e+00 8.16118e-01 1.09298e-08 ----------------------------------------------------------------------------------------------------- 31 Si 1 7.549918750377747e+00 6.938975680161636e+00 6.10943e-01 3.07033e-09 2 -7.331767887500319e+00 -7.326968999586166e+00 4.79889e-03 5.77239e-07 3 8.735352247317435e+00 8.141907171682226e+00 5.93445e-01 3.14522e-05 * ----------------------------------------------------------------------------------------------------- 32 Si 1 -4.551404901801761e+00 -5.234200778632598e+00 6.82796e-01 4.64274e-10 2 7.108800738163434e+00 6.543273374205607e+00 5.65527e-01 3.64659e-09 3 5.962206175340073e+00 5.216822035735611e+00 7.45384e-01 1.54246e-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 = ----------------------- = 3.39182e+02 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 = 3.50743935585524 | (Configuration in file "config-AuSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -3.139734251108798e+00 -3.147278700873838e+00 7.54445e-03 1.00982e-06 2 -3.237453461390726e+00 -3.242632573788008e+00 5.17911e-03 4.47168e-04 * 3 -5.171782639372798e+00 -5.175794000413217e+00 4.01136e-03 3.66667e-04 * ----------------------------------------------------------------------------------------------------- 2 Si 1 -4.264720535126117e+00 -3.965255291557456e+00 2.99465e-01 1.92608e-09 2 -7.057562076594770e-02 3.879408079756910e-02 1.09370e-01 1.20113e-09 3 -4.953536051751755e+00 -4.616460895602441e+00 3.37075e-01 1.53427e-05 * ----------------------------------------------------------------------------------------------------- 3 Au 1 6.758064835595380e+00 6.937628797121324e+00 1.79564e-01 5.92859e-10 2 -6.088449342382487e+00 -5.869204948625750e+00 2.19244e-01 1.79367e-09 3 3.093051663822563e+00 3.091178121150567e+00 1.87354e-03 4.48289e-07 ----------------------------------------------------------------------------------------------------- 4 Au 1 -5.456306334518725e+00 -5.327394767553224e+00 1.28912e-01 1.30912e-06 2 2.386482087708931e+00 2.406200854895964e+00 1.97188e-02 4.43940e-04 * 3 5.518828080844108e+00 5.528243775622723e+00 9.41569e-03 3.65827e-04 * ----------------------------------------------------------------------------------------------------- 5 Au 1 -9.180118601609781e-01 -9.289957734280954e-01 1.09839e-02 2.77605e-09 2 -5.289349336084681e+00 -5.044318623907715e+00 2.45031e-01 1.09471e-09 3 -2.729222983677412e+00 -2.552002098793852e+00 1.77221e-01 2.32168e-06 ----------------------------------------------------------------------------------------------------- 6 Au 1 4.172394446214888e+00 3.883315786265215e+00 2.89079e-01 2.15195e-09 2 2.425601039404063e+00 2.510115288032144e+00 8.45142e-02 1.09734e-09 3 -2.164570392898597e+00 -1.875714908516626e+00 2.88855e-01 1.14196e-06 ----------------------------------------------------------------------------------------------------- 7 Si 1 1.242914746177363e+00 1.000573654996780e+00 2.42341e-01 2.81876e-05 * 2 -6.637860172250574e-01 -3.295355231867015e-01 3.34250e-01 3.24462e-05 * 3 1.513205867119571e+00 1.498286529633353e+00 1.49193e-02 7.43086e-08 ----------------------------------------------------------------------------------------------------- 8 Si 1 2.228936225677494e+00 2.108544507788645e+00 1.20392e-01 3.23804e-09 2 -3.720764181782312e+00 -3.278160238212088e+00 4.42604e-01 1.04786e-09 3 8.936478967844378e+00 9.011252846620042e+00 7.47739e-02 2.77526e-09 ----------------------------------------------------------------------------------------------------- 9 Si 1 -1.222362857531164e+00 -1.181147186329520e+00 4.12157e-02 3.45821e-09 2 4.208424531257600e+00 4.200150183931021e+00 8.27435e-03 1.37009e-09 3 -5.034985999940393e+00 -5.009256866286836e+00 2.57291e-02 4.62049e-09 ----------------------------------------------------------------------------------------------------- 10 Si 1 8.648398075085191e-01 8.664550463601655e-01 1.61524e-03 3.72454e-08 2 7.926283020484642e-01 7.882031535875933e-01 4.42515e-03 9.16941e-06 * 3 -8.765473317370489e-01 -8.763788720727456e-01 1.68460e-04 4.74048e-06 ----------------------------------------------------------------------------------------------------- 11 Au 1 1.509861928309896e+00 2.183863029185434e+00 6.74001e-01 7.00845e-07 2 -3.649335883562168e+00 -3.959613189194544e+00 3.10277e-01 1.30984e-06 3 -6.103421976832569e+00 -5.846383180959264e+00 2.57039e-01 8.52090e-07 ----------------------------------------------------------------------------------------------------- 12 Si 1 -1.665972416186425e+00 -1.667242280537755e+00 1.26986e-03 2.94578e-06 2 1.728963301968609e+00 1.727172209238450e+00 1.79109e-03 1.09546e-09 3 -3.038254198054556e-02 -3.404565691548556e-02 3.66311e-03 6.64848e-07 ----------------------------------------------------------------------------------------------------- 13 Si 1 2.753336747967054e+00 2.813935429286849e+00 6.05987e-02 1.07997e-08 2 8.064900041561568e+00 7.601142198135419e+00 4.63758e-01 1.21669e-06 3 -6.494521678164165e+00 -5.792587921758785e+00 7.01934e-01 2.62233e-05 * ----------------------------------------------------------------------------------------------------- 14 Si 1 -3.218186144697563e+00 -3.213310486646129e+00 4.87566e-03 7.74193e-09 2 -2.735804061650393e+00 -2.728874963914162e+00 6.92910e-03 2.01208e-10 3 3.147733573429885e+00 3.142727909173137e+00 5.00566e-03 9.19976e-10 ----------------------------------------------------------------------------------------------------- 15 Au 1 3.594943058410788e+00 2.967022596468718e+00 6.27920e-01 5.19366e-06 * 2 1.158400055718713e+01 1.143395323730164e+01 1.50047e-01 1.22532e-07 3 -1.090703406517551e+01 -1.077754753228877e+01 1.29487e-01 1.51663e-06 ----------------------------------------------------------------------------------------------------- 16 Au 1 6.640630019850191e+00 6.593600864944689e+00 4.70292e-02 2.86905e-08 2 4.749808600940368e+00 4.152174815813176e+00 5.97634e-01 7.68450e-07 3 -6.739277494290653e+00 -6.361837509497102e+00 3.77440e-01 1.73689e-06 ----------------------------------------------------------------------------------------------------- 17 Au 1 -2.330302537360236e+00 -2.318801541201696e+00 1.15010e-02 3.37036e-09 2 -1.783822107291672e-01 -1.695856901260866e-01 8.79652e-03 6.07850e-09 3 3.849950808511276e+00 3.846157898567888e+00 3.79291e-03 3.57211e-08 ----------------------------------------------------------------------------------------------------- 18 Au 1 -3.320188080631577e+00 -2.748955906657470e+00 5.71232e-01 2.33972e-08 2 -8.479120672275481e+00 -8.060496357817383e+00 4.18624e-01 2.95736e-08 3 -7.625617722065541e+00 -7.962232969106985e+00 3.36615e-01 1.15266e-07 ----------------------------------------------------------------------------------------------------- 19 Si 1 -1.645633783216513e+00 -1.644999015815468e+00 6.34767e-04 1.05842e-06 2 -6.441674097477369e-01 -6.450090216915547e-01 8.41612e-04 2.65362e-05 * 3 -2.538048386366223e-01 -2.573685893712624e-01 3.56375e-03 2.34023e-09 ----------------------------------------------------------------------------------------------------- 20 Si 1 3.493647842746695e-01 3.561312537088999e-01 6.76647e-03 1.59590e-09 2 -2.550811901769902e-01 -2.556883650863807e-01 6.07175e-04 1.52863e-09 3 -7.374330669995521e-01 -7.471712356750346e-01 9.73817e-03 7.97244e-10 ----------------------------------------------------------------------------------------------------- 21 Au 1 -5.302659548121229e+00 -5.328960761860170e+00 2.63012e-02 1.85207e-09 2 -6.315536357767885e+00 -6.111802815290792e+00 2.03734e-01 1.75621e-09 3 -5.289367979121205e+00 -5.439929691169476e+00 1.50562e-01 2.12764e-06 ----------------------------------------------------------------------------------------------------- 22 Au 1 2.055217494875191e+00 1.593930251782170e+00 4.61287e-01 9.64623e-07 2 -6.165880873286461e+00 -5.911307485435256e+00 2.54573e-01 4.15393e-08 3 8.178790549872428e+00 7.963493085331330e+00 2.15297e-01 1.22348e-06 ----------------------------------------------------------------------------------------------------- 23 Au 1 4.466125196953928e+00 4.455750172211321e+00 1.03750e-02 1.08838e-06 2 -1.389532867704481e+00 -1.375552106289484e+00 1.39808e-02 2.13058e-07 3 3.917232806000264e+00 3.904721106411336e+00 1.25117e-02 2.80936e-07 ----------------------------------------------------------------------------------------------------- 24 Au 1 3.713745462436808e+00 3.715661732687255e+00 1.91627e-03 2.37163e-09 2 1.730981468189503e+00 1.918536916182614e+00 1.87555e-01 1.80853e-09 3 7.594829120762438e+00 7.375914693041734e+00 2.18914e-01 1.42787e-07 ----------------------------------------------------------------------------------------------------- 25 Au 1 -8.616950617073700e+00 -8.505496500443394e+00 1.11454e-01 8.35556e-07 2 -1.517272590682669e+00 -1.520102496719572e+00 2.82991e-03 2.64422e-07 3 2.841419393874973e+00 2.836114760760446e+00 5.30463e-03 1.61711e-06 ----------------------------------------------------------------------------------------------------- 26 Au 1 -2.939496100092996e+00 -2.550538926262725e+00 3.88957e-01 1.03457e-06 2 7.868922370712902e+00 7.478657983036664e+00 3.90264e-01 1.26561e-06 3 5.109052234868781e+00 5.077933586109645e+00 3.11186e-02 8.07684e-10 ----------------------------------------------------------------------------------------------------- 27 Si 1 -1.988524648340506e+00 -1.816375112685085e+00 1.72150e-01 8.26180e-07 2 4.789921515662932e+00 4.816359297847499e+00 2.64378e-02 1.28541e-06 3 8.166695907324103e+00 7.991460737847356e+00 1.75235e-01 6.86351e-10 ----------------------------------------------------------------------------------------------------- 28 Si 1 4.671918911300685e-01 4.656531057018172e-01 1.53879e-03 7.99166e-10 2 1.396531426696823e-02 1.240892310574481e-02 1.55639e-03 7.13984e-07 3 -4.812540122146224e-01 -4.830879601841573e-01 1.83395e-03 1.16207e-06 ----------------------------------------------------------------------------------------------------- 29 Si 1 2.742379382072464e+00 2.535357093068558e+00 2.07022e-01 9.13676e-07 2 -2.365058933171114e+00 -2.571116745645177e+00 2.06058e-01 7.91672e-10 3 6.291865482986694e-01 7.533443361083884e-02 5.53852e-01 1.20750e-09 ----------------------------------------------------------------------------------------------------- 30 Si 1 8.629000622562590e-01 5.911304906699303e-01 2.71770e-01 7.53614e-08 2 1.660435463127681e+00 1.444404239132870e+00 2.16031e-01 2.32360e-06 3 -9.493469511070602e-01 -9.822076952514847e-01 3.28607e-02 7.50357e-07 ----------------------------------------------------------------------------------------------------- 31 Si 1 4.036730422217787e-01 9.870456818197368e-02 3.04968e-01 3.28308e-09 2 -7.973458169205880e-01 -7.700660730365396e-01 2.72797e-02 8.93128e-10 3 1.442176821644144e+00 1.194972666041448e+00 2.47204e-01 5.62163e-07 ----------------------------------------------------------------------------------------------------- 32 Au 1 1.202530582233793e+00 1.177501727265079e+00 2.50289e-02 2.81714e-09 2 1.557862233269630e+00 1.314792565512938e+00 2.43070e-01 9.11283e-07 3 2.603475381748470e+00 2.252216190615485e+00 3.51259e-01 3.83600e-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 = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 7.35191e+00 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.39182e+02 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 3.39182e+02 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.