!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 Supported species : O 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 = O | a0 = 8.375 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -5.710258811565021e-01 -5.710258811572084e-01 7.06324e-13 5.07705e-13 2 -5.768893240718406e-01 -5.768893240716612e-01 1.79412e-13 3.32501e-12 3 -6.869394371453243e-01 -6.869394371451242e-01 2.00173e-13 9.44911e-13 ----------------------------------------------------------------------------------------------------- 2 O 1 -2.781137375284263e-01 -2.781137375281732e-01 2.53075e-13 7.31470e-13 2 2.365502227360234e-01 2.365502227353317e-01 6.91724e-13 2.22433e-12 3 -8.981641467547402e-01 -8.981641467546060e-01 1.34226e-13 4.20020e-12 ----------------------------------------------------------------------------------------------------- 3 O 1 -7.599744517651556e-02 -7.599744517630881e-02 2.06751e-13 3.24035e-12 2 -7.610296700356641e-01 -7.610296700355680e-01 9.61453e-14 1.79745e-13 3 3.190900650945304e-01 3.190900650946746e-01 1.44218e-13 7.41296e-13 ----------------------------------------------------------------------------------------------------- 4 O 1 -7.475616068584748e-01 -7.475616068580181e-01 4.56746e-13 5.89195e-13 2 2.605054068694022e-01 2.605054068682230e-01 1.17917e-12 4.35679e-12 3 1.572702323554344e-01 1.572702323553148e-01 1.19627e-13 2.31417e-11 * ----------------------------------------------------------------------------------------------------- 5 O 1 4.218878946904997e-01 4.218878946895233e-01 9.76386e-13 3.49554e-12 2 -9.250968170451059e-01 -9.250968170451825e-01 7.66054e-14 3.15625e-11 * 3 -6.918437811164986e-01 -6.918437811162077e-01 2.90878e-13 3.81073e-12 ----------------------------------------------------------------------------------------------------- 6 O 1 5.932503769973614e-01 5.932503769974468e-01 8.53762e-14 9.29479e-13 2 7.810632897515868e-02 7.810632897491455e-02 2.44124e-13 2.51200e-12 3 -7.498909061752554e-01 -7.498909061748130e-01 4.42424e-13 1.09779e-11 ----------------------------------------------------------------------------------------------------- 7 O 1 7.580445845087085e-01 7.580445845086504e-01 5.80647e-14 2.16072e-12 2 -1.231476415163603e+00 -1.231476415162722e+00 8.80629e-13 1.04350e-11 3 -5.587273168008495e-01 -5.587273168007298e-01 1.19682e-13 1.45295e-12 ----------------------------------------------------------------------------------------------------- 8 O 1 -3.132459126341948e-01 -3.132459126340542e-01 1.40554e-13 1.97303e-12 2 -3.255543752617720e-01 -3.255543752617485e-01 2.34812e-14 1.95122e-12 3 -1.037377283587622e-01 -1.037377283584005e-01 3.61669e-13 1.01529e-12 ----------------------------------------------------------------------------------------------------- 9 O 1 -8.117688285509804e-01 -8.117688285512915e-01 3.11084e-13 2.82220e-10 * 2 -4.566382507055309e-01 -4.566382507068104e-01 1.27948e-12 1.45839e-11 3 -1.142971296382364e+00 -1.142971296383100e+00 7.35856e-13 9.83924e-12 ----------------------------------------------------------------------------------------------------- 10 O 1 -3.499059158385937e-02 -3.499059158379308e-02 6.62873e-14 7.84636e-13 2 1.153777707065434e+00 1.153777707064747e+00 6.87006e-13 1.54987e-12 3 -9.978750892479510e-01 -9.978750892491244e-01 1.17339e-12 2.16072e-12 ----------------------------------------------------------------------------------------------------- 11 O 1 -4.383522201942142e-01 -4.383522201946683e-01 4.54137e-13 1.16926e-11 2 -3.834956840252531e-01 -3.834956840253349e-01 8.18234e-14 5.47956e-12 3 4.368007525528635e-01 4.368007525536167e-01 7.53175e-13 1.49225e-12 ----------------------------------------------------------------------------------------------------- 12 O 1 -7.976812897629590e-01 -7.976812897637314e-01 7.72382e-13 9.48575e-13 2 9.039185049019587e-01 9.039185049019282e-01 3.05311e-14 4.58755e-12 3 4.650468020752979e-01 4.650468020752894e-01 8.49321e-15 2.62379e-12 ----------------------------------------------------------------------------------------------------- 13 O 1 3.370790849337878e-02 3.370790849336754e-02 1.12341e-14 4.48798e-12 2 -3.412546468071527e-01 -3.412546468070360e-01 1.16684e-13 3.84598e-12 3 -1.689397024653275e+00 -1.689397024653008e+00 2.67120e-13 2.56883e-11 * ----------------------------------------------------------------------------------------------------- 14 O 1 5.659744738374016e-01 5.659744738373095e-01 9.21485e-14 1.32971e-12 2 7.101740280000518e-01 7.101740280000248e-01 2.69784e-14 6.35847e-12 3 -6.437033670038078e-01 -6.437033670035271e-01 2.80664e-13 6.75349e-13 ----------------------------------------------------------------------------------------------------- 15 O 1 1.514658149620658e+00 1.514658149623128e+00 2.47025e-12 7.62634e-12 2 -2.814430461617821e-01 -2.814430461614221e-01 3.59990e-13 6.75354e-12 3 2.320240382135444e-01 2.320240382131510e-01 3.93380e-13 6.55698e-13 ----------------------------------------------------------------------------------------------------- 16 O 1 2.064314645051874e-01 2.064314645052205e-01 3.30569e-14 4.33931e-13 2 1.405834392856034e+00 1.405834392855886e+00 1.47216e-13 5.23914e-12 3 2.689957027829050e-01 2.689957027822491e-01 6.55864e-13 9.93428e-13 ----------------------------------------------------------------------------------------------------- 17 O 1 -8.902715855607728e-01 -8.902715855618162e-01 1.04339e-12 5.69822e-12 2 -6.568816790340357e-01 -6.568816790339662e-01 6.95000e-14 3.05100e-12 3 -2.900664400227398e-01 -2.900664400230712e-01 3.31346e-13 1.18193e-11 ----------------------------------------------------------------------------------------------------- 18 O 1 9.612164930149082e-02 9.612164930214902e-02 6.58196e-13 1.01622e-11 2 1.855394014000137e-01 1.855394013973792e-01 2.63456e-12 1.29197e-11 3 -2.938439246693146e-01 -2.938439246655126e-01 3.80207e-12 1.57029e-11 ----------------------------------------------------------------------------------------------------- 19 O 1 3.473703055928448e-01 3.473703055930689e-01 2.24154e-13 7.03460e-12 2 -9.742959057248485e-01 -9.742959057250090e-01 1.60538e-13 9.51561e-12 3 8.267132037672760e-01 8.267132037674402e-01 1.64202e-13 2.93854e-12 ----------------------------------------------------------------------------------------------------- 20 O 1 -7.968041528144144e-01 -7.968041528143635e-01 5.09592e-14 8.12461e-13 2 2.640649608325458e-01 2.640649608341932e-01 1.64740e-12 8.26061e-13 3 7.337546408905724e-01 7.337546408910089e-01 4.36540e-13 9.92517e-12 ----------------------------------------------------------------------------------------------------- 21 O 1 -3.358238171798815e-01 -3.358238171800549e-01 1.73417e-13 2.03931e-12 2 -8.743730316405781e-01 -8.743730316411633e-01 5.85199e-13 1.41265e-12 3 2.529057197634196e-01 2.529057197629264e-01 4.93217e-13 1.65173e-12 ----------------------------------------------------------------------------------------------------- 22 O 1 1.031027038142877e+00 1.031027038142520e+00 3.56604e-13 2.39142e-12 2 5.290052057384776e-01 5.290052057391987e-01 7.21090e-13 3.25640e-12 3 5.419082081164909e-01 5.419082081166833e-01 1.92402e-13 1.58955e-11 ----------------------------------------------------------------------------------------------------- 23 O 1 4.595991556985729e-01 4.595991556987176e-01 1.44662e-13 9.56346e-13 2 -3.792146451747841e-01 -3.792146451747467e-01 3.73590e-14 1.88588e-12 3 5.897125876721372e-01 5.897125876722108e-01 7.36078e-14 6.80678e-13 ----------------------------------------------------------------------------------------------------- 24 O 1 1.423624076764807e-01 1.423624076757872e-01 6.93501e-13 1.39777e-12 2 -4.835014715032410e-02 -4.835014715004174e-02 2.82357e-13 1.37751e-12 3 8.056780397500192e-01 8.056780397509601e-01 9.40914e-13 2.97440e-12 ----------------------------------------------------------------------------------------------------- 25 O 1 -1.006238399449834e+00 -1.006238399449966e+00 1.32117e-13 2.19424e-12 2 -1.956107045006697e-01 -1.956107045020083e-01 1.33860e-12 4.39246e-12 3 -3.518784864821769e-01 -3.518784864824191e-01 2.42195e-13 2.61935e-12 ----------------------------------------------------------------------------------------------------- 26 O 1 -2.389993455285951e-01 -2.389993455285715e-01 2.35922e-14 1.27631e-12 2 1.109039304269398e+00 1.109039304269908e+00 5.10259e-13 1.54143e-12 3 -2.380664494024550e-01 -2.380664494029803e-01 5.25302e-13 5.40148e-12 ----------------------------------------------------------------------------------------------------- 27 O 1 2.863089526264004e-01 2.863089526263411e-01 5.93414e-14 1.25527e-12 2 -6.624444684861314e-01 -6.624444684864940e-01 3.62599e-13 6.38412e-12 3 1.046343581180064e+00 1.046343581178687e+00 1.37645e-12 1.18017e-12 ----------------------------------------------------------------------------------------------------- 28 O 1 -9.369977596137345e-01 -9.369977596132333e-01 5.01266e-13 5.80047e-12 2 9.587914424648183e-01 9.587914424649701e-01 1.51767e-13 1.03585e-11 3 5.984933133536872e-01 5.984933133528870e-01 8.00138e-13 2.45626e-12 ----------------------------------------------------------------------------------------------------- 29 O 1 -1.503455893727833e-01 -1.503455893733005e-01 5.17170e-13 2.57960e-12 2 -2.400726431397007e-01 -2.400726431390444e-01 6.56308e-13 2.17373e-11 3 2.347018368838674e-01 2.347018368856162e-01 1.74882e-12 7.01100e-12 ----------------------------------------------------------------------------------------------------- 30 O 1 7.421214952823921e-01 7.421214952825100e-01 1.17906e-13 4.46199e-13 2 8.124379447365315e-01 8.124379447362436e-01 2.87881e-13 2.21301e-12 3 1.489036204610311e-01 1.489036204605086e-01 5.22471e-13 1.06695e-12 ----------------------------------------------------------------------------------------------------- 31 O 1 9.046026320469664e-01 9.046026320472028e-01 2.36366e-13 1.18867e-11 2 -1.603071012410088e-01 -1.603071012400689e-01 9.39915e-13 4.51783e-12 3 8.180148974860255e-01 8.180148974862388e-01 2.13274e-13 1.00231e-12 ----------------------------------------------------------------------------------------------------- 32 O 1 3.207496739449217e-01 3.207496739449247e-01 3.05311e-15 3.31957e-12 2 8.666837045239378e-01 8.666837045244661e-01 5.28244e-13 6.71618e-12 3 8.607481518163491e-01 8.607481518168436e-01 4.94493e-13 2.48057e-12 ----------------------------------------------------------------------------------------------------- * 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 = 18, direction = 2: |F_model - F_numer| error = ----------------------- = 1.41995e-11 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 = 8.375 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -1.250654328512912e+00 -1.250654328513312e+00 4.00124e-13 3.24540e-12 2 -1.619666111375146e+00 -1.619666111373368e+00 1.77836e-12 3.46523e-12 3 -1.418214798626255e+00 -1.418214798626586e+00 3.30846e-13 1.87406e-12 ----------------------------------------------------------------------------------------------------- 2 Si 1 -4.594218728514126e-01 -4.594218728521228e-01 7.10210e-13 1.34259e-11 2 -2.879533737455542e-01 -2.879533737463646e-01 8.10463e-13 3.16591e-12 3 -2.501454392919850e+00 -2.501454392922280e+00 2.43006e-12 6.01474e-12 ----------------------------------------------------------------------------------------------------- 3 Si 1 -3.737410493152980e-01 -3.737410493166146e-01 1.31661e-12 2.26036e-12 2 -2.485267295165517e+00 -2.485267295163990e+00 1.52722e-12 6.98419e-12 3 1.171161191638213e-03 1.171161189510417e-03 2.12780e-12 5.90047e-12 ----------------------------------------------------------------------------------------------------- 4 Si 1 -2.089206795639924e+00 -2.089206795640160e+00 2.35811e-13 6.86118e-12 2 9.607320974779809e-02 9.607320974696085e-02 8.37247e-13 5.65620e-12 3 4.140790504000826e-01 4.140790503999197e-01 1.62925e-13 5.47251e-12 ----------------------------------------------------------------------------------------------------- 5 Si 1 4.008130079668089e-01 4.008130079666793e-01 1.29563e-13 2.14712e-12 2 -1.710747754916556e+00 -1.710747754916803e+00 2.47136e-13 1.73128e-12 3 -1.743671928147848e+00 -1.743671928147915e+00 6.72795e-14 5.53424e-12 ----------------------------------------------------------------------------------------------------- 6 Si 1 1.844707336143382e+00 1.844707336143454e+00 7.19425e-14 6.18727e-12 2 -1.680573879453014e-01 -1.680573879463653e-01 1.06393e-12 2.17615e-12 3 -1.468438037334742e+00 -1.468438037336915e+00 2.17248e-12 6.68177e-12 ----------------------------------------------------------------------------------------------------- 7 Si 1 1.484441771778433e+00 1.484441771779341e+00 9.07718e-13 3.45302e-12 2 -1.458513004816326e+00 -1.458513004816152e+00 1.74527e-13 3.77431e-12 3 -2.084074771718642e-01 -2.084074771720187e-01 1.54488e-13 2.78153e-12 ----------------------------------------------------------------------------------------------------- 8 Si 1 8.732148324497971e-01 8.732148324496516e-01 1.45550e-13 1.06481e-12 2 -4.851947725394474e-01 -4.851947725393933e-01 5.40679e-14 8.07965e-13 3 3.963234313114514e-02 3.963234312945537e-02 1.68977e-12 2.54587e-12 ----------------------------------------------------------------------------------------------------- 9 Si 1 -1.584372232911738e+00 -1.584372232911699e+00 3.86358e-14 1.57252e-12 2 2.951526197423616e-01 2.951526197421976e-01 1.63980e-13 5.73097e-13 3 -1.762647495746534e+00 -1.762647495746203e+00 3.30846e-13 3.91265e-12 ----------------------------------------------------------------------------------------------------- 10 Si 1 -1.939143308355841e-01 -1.939143308344815e-01 1.10259e-12 7.12061e-12 2 1.556930092780111e+00 1.556930092779669e+00 4.42313e-13 1.88960e-12 3 -1.524115392353734e+00 -1.524115392354181e+00 4.46976e-13 5.37481e-12 ----------------------------------------------------------------------------------------------------- 11 Si 1 -7.383416055902534e-01 -7.383416055902073e-01 4.60743e-14 5.21616e-12 2 5.889517002369333e-01 5.889517002383849e-01 1.45162e-12 5.59741e-12 3 -4.778925765478426e-02 -4.778925765368081e-02 1.10344e-12 4.78920e-12 ----------------------------------------------------------------------------------------------------- 12 Si 1 -1.726455456787964e+00 -1.726455456787695e+00 2.68230e-13 1.36158e-12 2 1.654074384178672e+00 1.654074384177754e+00 9.18154e-13 6.50791e-12 3 -3.659193590661088e-01 -3.659193590669205e-01 8.11629e-13 9.73616e-12 ----------------------------------------------------------------------------------------------------- 13 Si 1 5.332982408855688e-01 5.332982408854856e-01 8.31557e-14 1.65870e-11 2 4.176745494277177e-01 4.176745494286558e-01 9.38083e-13 1.09361e-11 3 -2.553873801200214e+00 -2.553873801200360e+00 1.46105e-13 9.23839e-12 ----------------------------------------------------------------------------------------------------- 14 Si 1 1.294244607797654e+00 1.294244607795447e+00 2.20757e-12 4.30034e-12 2 1.073075923981574e+00 1.073075923981337e+00 2.37366e-13 9.99221e-11 * 3 -1.396991925664884e+00 -1.396991925664310e+00 5.73541e-13 1.16063e-12 ----------------------------------------------------------------------------------------------------- 15 Si 1 2.296183605240198e+00 2.296183605239174e+00 1.02407e-12 5.41167e-12 2 -2.695905262238475e-01 -2.695905262238321e-01 1.53766e-14 4.27314e-12 3 -2.620191588534984e-01 -2.620191588543879e-01 8.89566e-13 7.16605e-12 ----------------------------------------------------------------------------------------------------- 16 Si 1 -1.229655619387765e-01 -1.229655619404446e-01 1.66810e-12 9.86114e-13 2 2.614781914657129e+00 2.614781914657874e+00 7.44294e-13 1.11027e-11 3 -1.919191354065608e-01 -1.919191354068232e-01 2.62373e-13 9.43495e-13 ----------------------------------------------------------------------------------------------------- 17 Si 1 -1.669676795503273e+00 -1.669676795504130e+00 8.56426e-13 6.05449e-12 2 -1.435148575015420e+00 -1.435148575016894e+00 1.47304e-12 2.77127e-11 * 3 5.075209693876751e-03 5.075209695512085e-03 1.63533e-12 2.88921e-12 ----------------------------------------------------------------------------------------------------- 18 Si 1 -5.892339021044037e-01 -5.892339021051949e-01 7.91145e-13 1.82787e-12 2 -2.256524728185272e-01 -2.256524728186512e-01 1.24040e-13 6.82127e-12 3 1.204888069276708e-01 1.204888069252917e-01 2.37914e-12 6.81409e-12 ----------------------------------------------------------------------------------------------------- 19 Si 1 1.653038242367843e-01 1.653038242361815e-01 6.02768e-13 7.51013e-12 2 -1.898426885575536e+00 -1.898426885574486e+00 1.05005e-12 1.33427e-12 3 1.713792248741959e+00 1.713792248743961e+00 2.00195e-12 3.26583e-12 ----------------------------------------------------------------------------------------------------- 20 Si 1 -1.787337295425256e+00 -1.787337295424450e+00 8.06022e-13 7.79021e-12 2 4.643337703947457e-02 4.643337703938459e-02 8.99836e-14 8.21454e-12 3 1.662403250215188e+00 1.662403250215267e+00 7.90479e-14 9.43912e-13 ----------------------------------------------------------------------------------------------------- 21 Si 1 3.547241235550755e-01 3.547241235542331e-01 8.42493e-13 1.16857e-12 2 -2.046440222150320e+00 -2.046440222149407e+00 9.12159e-13 1.14930e-11 3 4.785545186504629e-01 4.785545186536955e-01 3.23258e-12 6.91963e-12 ----------------------------------------------------------------------------------------------------- 22 Si 1 2.331154132852844e+00 2.331154132853338e+00 4.94271e-13 1.81593e-11 2 -4.419047463550553e-01 -4.419047463561264e-01 1.07103e-12 3.24840e-12 3 -1.380215441567257e-01 -1.380215441574614e-01 7.35689e-13 7.30599e-12 ----------------------------------------------------------------------------------------------------- 23 Si 1 9.915896006697752e-01 9.915896006702343e-01 4.59077e-13 1.48881e-12 2 -1.119331366194191e+00 -1.119331366194391e+00 1.99618e-13 3.89555e-12 3 1.001097856077046e+00 1.001097856079279e+00 2.23288e-12 1.82276e-12 ----------------------------------------------------------------------------------------------------- 24 Si 1 2.639802360954578e-01 2.639802360957172e-01 2.59348e-13 4.41844e-11 * 2 -9.680802464272020e-01 -9.680802464267760e-01 4.25993e-13 4.79250e-12 3 2.215573486522713e+00 2.215573486522381e+00 3.31735e-13 2.39542e-12 ----------------------------------------------------------------------------------------------------- 25 Si 1 -2.296399601293647e+00 -2.296399601294062e+00 4.15668e-13 8.76232e-12 2 -3.185824960714945e-02 -3.185824960727388e-02 1.24435e-13 7.39971e-12 3 3.755260739763743e-01 3.755260739769117e-01 5.37403e-13 3.22664e-12 ----------------------------------------------------------------------------------------------------- 26 Si 1 -1.430714226612884e-01 -1.430714226618875e-01 5.99104e-13 3.80004e-12 2 2.175572907663224e+00 2.175572907662597e+00 6.27054e-13 1.25921e-11 3 3.116791555101863e-01 3.116791555111014e-01 9.15101e-13 1.76092e-11 ----------------------------------------------------------------------------------------------------- 27 Si 1 -6.890957027563970e-01 -6.890957027563790e-01 1.79856e-14 2.99161e-12 2 4.882432433293693e-01 4.882432433268223e-01 2.54702e-12 3.46717e-12 3 2.086907259498703e+00 2.086907259499729e+00 1.02673e-12 7.78000e-12 ----------------------------------------------------------------------------------------------------- 28 Si 1 -9.434921253087790e-01 -9.434921253094047e-01 6.25722e-13 2.78133e-12 2 1.079885598777007e+00 1.079885598775900e+00 1.10689e-12 2.19180e-12 3 1.043529917924209e+00 1.043529917924794e+00 5.84865e-13 1.12819e-11 ----------------------------------------------------------------------------------------------------- 29 Si 1 1.085846396060740e-01 1.085846396061824e-01 1.08372e-13 8.45458e-12 2 4.057306903671440e-01 4.057306903672592e-01 1.15130e-13 8.00487e-12 3 2.471799371090533e-02 2.471799370887119e-02 2.03414e-12 7.05889e-12 ----------------------------------------------------------------------------------------------------- 30 Si 1 1.764779384315462e+00 1.764779384314245e+00 1.21747e-12 4.43445e-12 2 1.776950256345166e+00 1.776950256344848e+00 3.17746e-13 1.50726e-11 3 5.209375885674319e-01 5.209375885702412e-01 2.80931e-12 5.13045e-12 ----------------------------------------------------------------------------------------------------- 31 Si 1 1.823647458117828e+00 1.823647458120647e+00 2.81974e-12 9.56790e-12 2 4.064753567914838e-01 4.064753567936604e-01 2.17665e-12 3.45529e-12 3 1.983015343007597e+00 1.983015343004812e+00 2.78533e-12 2.20590e-11 ----------------------------------------------------------------------------------------------------- 32 Si 1 1.267132777257652e-01 1.267132777256014e-01 1.63841e-13 7.74061e-12 2 1.975827165805931e+00 1.975827165806194e+00 2.62901e-13 1.33773e-11 3 1.585302440556413e+00 1.585302440556268e+00 1.44995e-13 2.62790e-12 ----------------------------------------------------------------------------------------------------- * 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 = 3, direction = 3: |F_model - F_numer| error = ----------------------- = 1.81683e-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 = O Si | a0 = 8.375 | (Configuration in file "config-OSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 9.474538199435455e-01 9.474538199440622e-01 5.16698e-13 4.06741e-12 2 1.589323229836184e-01 1.589323229838685e-01 2.50105e-13 7.81264e-13 3 -4.185052114352576e-01 -4.185052114350639e-01 1.93678e-13 5.81535e-13 ----------------------------------------------------------------------------------------------------- 2 O 1 -3.787643742032072e-01 -3.787643742032581e-01 5.09037e-14 2.97978e-12 2 -1.287411974585661e-01 -1.287411974585774e-01 1.13243e-14 1.13237e-12 3 3.307766143555841e-01 3.307766143551986e-01 3.85469e-13 6.08624e-13 ----------------------------------------------------------------------------------------------------- 3 O 1 -1.038717777183688e+00 -1.038717777183172e+00 5.15143e-13 1.39200e-12 2 7.258949568941839e-01 7.258949568940510e-01 1.32894e-13 1.22202e-12 3 4.490390519235644e-01 4.490390519236458e-01 8.14349e-14 3.10252e-13 ----------------------------------------------------------------------------------------------------- 4 Si 1 3.141940438311200e-01 3.141940438310943e-01 2.56462e-14 1.03573e-12 2 1.251955051211874e+00 1.251955051211703e+00 1.70308e-13 2.23666e-12 3 -9.610396303069044e-01 -9.610396303066915e-01 2.12941e-13 4.25771e-12 ----------------------------------------------------------------------------------------------------- 5 O 1 2.519849613752472e-01 2.519849613754005e-01 1.53266e-13 7.96252e-13 2 7.869515645921451e-01 7.869515645921522e-01 7.10543e-15 4.03189e-12 3 -1.657596365806993e-01 -1.657596365807414e-01 4.20219e-14 5.82867e-14 ----------------------------------------------------------------------------------------------------- 6 Si 1 5.243652249675947e-01 5.243652249676228e-01 2.80886e-14 2.11309e-12 2 -6.388856423837457e-01 -6.388856423837809e-01 3.51941e-14 3.00093e-13 3 -7.532980002453396e-02 -7.532980002458498e-02 5.10147e-14 2.48246e-13 ----------------------------------------------------------------------------------------------------- 7 O 1 2.882011257434822e-01 2.882011257436380e-01 1.55820e-13 6.53255e-13 2 6.973013002419316e-01 6.973013002419589e-01 2.73115e-14 2.38254e-13 3 3.454417156368320e-01 3.454417156367580e-01 7.39964e-14 1.00536e-12 ----------------------------------------------------------------------------------------------------- 8 Si 1 -4.083375601893479e-01 -4.083375601893520e-01 4.10783e-15 1.52023e-12 2 -1.008225497854305e+00 -1.008225497854519e+00 2.14051e-13 9.40581e-13 3 -2.593566471483439e-01 -2.593566471484466e-01 1.02696e-13 7.15039e-13 ----------------------------------------------------------------------------------------------------- 9 O 1 7.499243376786040e-02 7.499243376775713e-02 1.03265e-13 9.16739e-13 2 3.664446913703652e-01 3.664446913699761e-01 3.89133e-13 7.54841e-13 3 3.286981005078122e-01 3.286981005078468e-01 3.45279e-14 1.23074e-12 ----------------------------------------------------------------------------------------------------- 10 Si 1 -2.243345594323769e-01 -2.243345594324082e-01 3.12805e-14 1.13707e-11 * 2 2.124673379040780e-02 2.124673379036506e-02 4.27436e-14 4.05623e-13 3 2.227455183136892e-01 2.227455183135828e-01 1.06332e-13 3.35010e-13 ----------------------------------------------------------------------------------------------------- 11 O 1 -2.751596405135382e-01 -2.751596405136199e-01 8.16569e-14 2.31060e-12 2 -2.164349662900456e-01 -2.164349662900782e-01 3.26128e-14 7.28917e-13 3 -5.747109077609751e-01 -5.747109077612916e-01 3.16525e-13 2.53797e-13 ----------------------------------------------------------------------------------------------------- 12 Si 1 3.471262189976836e-01 3.471262189976959e-01 1.23235e-14 3.52385e-13 2 -7.276310702541107e-01 -7.276310702538967e-01 2.13940e-13 3.82627e-12 3 7.130620871257461e-01 7.130620871255865e-01 1.59650e-13 3.00160e-12 ----------------------------------------------------------------------------------------------------- 13 Si 1 2.710577611972107e-01 2.710577611971974e-01 1.33227e-14 5.59053e-13 2 6.319073921809338e-01 6.319073921810786e-01 1.44773e-13 4.52505e-12 3 6.105351086380227e-01 6.105351086382454e-01 2.22711e-13 2.54204e-11 * ----------------------------------------------------------------------------------------------------- 14 O 1 -1.598831430756182e-01 -1.598831430756721e-01 5.38458e-14 6.34326e-13 2 -1.364970854269362e-01 -1.364970854269474e-01 1.11855e-14 5.39468e-12 3 -3.329000025182024e-01 -3.329000025183847e-01 1.82299e-13 1.51379e-13 ----------------------------------------------------------------------------------------------------- 15 O 1 -1.365289974361850e-01 -1.365289974360745e-01 1.10523e-13 5.94996e-13 2 -1.303573200744077e+00 -1.303573200744776e+00 6.99441e-13 3.59823e-12 3 -5.414377957056038e-01 -5.414377957055584e-01 4.54081e-14 7.06324e-13 ----------------------------------------------------------------------------------------------------- 16 O 1 -5.997444613560835e-01 -5.997444613558360e-01 2.47469e-13 5.36238e-13 2 6.518674792903983e-02 6.518674792898625e-02 5.35821e-14 4.20219e-13 3 -8.970513197263916e-01 -8.970513197269876e-01 5.95968e-13 4.43667e-12 ----------------------------------------------------------------------------------------------------- 17 Si 1 -7.749982440285095e-01 -7.749982440285834e-01 7.39409e-14 2.63234e-13 2 -1.321811511579123e+00 -1.321811511578883e+00 2.40696e-13 1.32983e-12 3 -7.733787601765775e-01 -7.733787601767397e-01 1.62204e-13 2.71427e-12 ----------------------------------------------------------------------------------------------------- 18 Si 1 7.719765183498251e-01 7.719765183495524e-01 2.72671e-13 4.46754e-13 2 1.404555780083567e+00 1.404555780083606e+00 3.97460e-14 3.90710e-12 3 -9.302177386266863e-01 -9.302177386268454e-01 1.59095e-13 4.49973e-13 ----------------------------------------------------------------------------------------------------- 19 Si 1 7.414001722869070e-01 7.414001722868521e-01 5.49560e-14 2.37332e-12 2 -1.459707913793173e+00 -1.459707913793277e+00 1.04583e-13 4.03899e-12 3 8.852067965714062e-01 8.852067965716199e-01 2.13718e-13 2.11364e-12 ----------------------------------------------------------------------------------------------------- 20 Si 1 -7.123740916156535e-01 -7.123740916157355e-01 8.20455e-14 9.22229e-12 * 2 1.814568119770114e+00 1.814568119771768e+00 1.65445e-12 5.88951e-12 3 6.966822015186840e-01 6.966822015187318e-01 4.78506e-14 5.88751e-13 ----------------------------------------------------------------------------------------------------- 21 O 1 -1.270687201518795e-01 -1.270687201515546e-01 3.24879e-13 9.64839e-13 2 1.042414311480076e+00 1.042414311480619e+00 5.42677e-13 8.63976e-13 3 1.031927996552841e+00 1.031927996552852e+00 1.04361e-14 2.37743e-12 ----------------------------------------------------------------------------------------------------- 22 Si 1 4.937652064669707e-01 4.937652064669584e-01 1.23235e-14 1.20609e-11 * 2 1.330780701703536e+00 1.330780701703583e+00 4.68514e-14 3.64153e-14 3 -4.866082195083409e-01 -4.866082195084562e-01 1.15241e-13 3.87118e-12 ----------------------------------------------------------------------------------------------------- 23 Si 1 2.174595633210175e-01 2.174595633209122e-01 1.05277e-13 1.41015e-12 2 -1.091287753535918e+00 -1.091287753536020e+00 1.02807e-13 1.53144e-12 3 3.846766980111849e-02 3.846766980111736e-02 1.13104e-15 2.63504e-13 ----------------------------------------------------------------------------------------------------- 24 Si 1 3.772149976652706e-01 3.772149976652381e-01 3.24185e-14 3.95572e-13 2 1.478961259287649e+00 1.478961259287859e+00 2.10276e-13 1.56253e-12 3 6.747552997271793e-01 6.747552997273399e-01 1.60649e-13 2.47169e-12 ----------------------------------------------------------------------------------------------------- 25 O 1 -8.276260063033825e-01 -8.276260063036461e-01 2.63678e-13 1.18505e-12 2 -6.155508184574744e-01 -6.155508184576155e-01 1.41109e-13 2.18159e-13 3 -1.646437030544951e-01 -1.646437030539989e-01 4.96214e-13 4.84834e-13 ----------------------------------------------------------------------------------------------------- 26 O 1 -2.308767275885689e-01 -2.308767275888525e-01 2.83579e-13 5.82007e-13 2 1.009512430007511e+00 1.009512430006870e+00 6.40599e-13 2.96185e-12 3 3.529548318591297e-01 3.529548318591480e-01 1.83187e-14 1.00170e-12 ----------------------------------------------------------------------------------------------------- 27 O 1 5.260733154729702e-02 5.260733154714924e-02 1.47778e-13 9.51107e-13 2 -1.347886314076199e+00 -1.347886314075466e+00 7.32081e-13 1.57407e-12 3 4.759809752945907e-01 4.759809752945230e-01 6.76126e-14 2.99355e-12 ----------------------------------------------------------------------------------------------------- 28 Si 1 5.052044316349069e-01 5.052044316350128e-01 1.05915e-13 8.18678e-13 2 -4.390334560191404e-01 -4.390334560188043e-01 3.36120e-13 1.82449e-12 3 -4.941662653334873e-01 -4.941662653335664e-01 7.91589e-14 6.70575e-13 ----------------------------------------------------------------------------------------------------- 29 O 1 3.956278283322302e-02 3.956278283310105e-02 1.21965e-13 2.16958e-13 2 -1.358004617658060e+00 -1.358004617658025e+00 3.53051e-14 1.09424e-12 3 3.364104792247407e-01 3.364104792246697e-01 7.09433e-14 1.41254e-12 ----------------------------------------------------------------------------------------------------- 30 O 1 9.463556889572620e-02 9.463556889607126e-02 3.45057e-13 1.92647e-12 2 3.685138003675248e-01 3.685138003675695e-01 4.47420e-14 1.43108e-13 3 5.419727029899527e-01 5.419727029898777e-01 7.50511e-14 7.08877e-13 ----------------------------------------------------------------------------------------------------- 31 O 1 -4.589100158406458e-01 -4.589100158405910e-01 5.48450e-14 8.51597e-13 2 -8.161945507669350e-01 -8.161945507674814e-01 5.46341e-13 3.38973e-12 3 -8.983397580736219e-02 -8.983397580741513e-02 5.29438e-14 1.28397e-13 ----------------------------------------------------------------------------------------------------- 32 Si 1 4.012215609379571e-02 4.012215609385971e-02 6.39974e-14 3.17253e-13 2 -5.456615675966671e-01 -5.456615675971196e-01 4.52527e-13 2.82774e-13 3 -8.697175363270329e-01 -8.697175363268622e-01 1.70641e-13 3.66263e-13 ----------------------------------------------------------------------------------------------------- * 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 = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 3.64617e-12 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.81683e-09 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: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.81683e-09 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.