!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 = 14.375 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -5.253233385799594e-01 -5.253233385802318e-01 2.72449e-13 2.37077e-12 2 -5.124313375843900e-01 -5.124313375845354e-01 1.45439e-13 4.09339e-12 3 -5.159799716867294e-01 -5.159799716866752e-01 5.41789e-14 1.52955e-12 ----------------------------------------------------------------------------------------------------- 2 O 1 -1.401668093455138e-01 -1.401668093449015e-01 6.12344e-13 7.55482e-12 2 -1.177467561114662e-01 -1.177467561111773e-01 2.88880e-13 9.12635e-12 3 -9.718277537902049e-01 -9.718277537902856e-01 8.07132e-14 1.63480e-12 ----------------------------------------------------------------------------------------------------- 3 O 1 -1.174601201188338e-01 -1.174601201186345e-01 1.99313e-13 7.12819e-13 2 -9.429377302575053e-01 -9.429377302573473e-01 1.57985e-13 1.75704e-12 3 -1.018618647419877e-01 -1.018618647423352e-01 3.47514e-13 8.72871e-13 ----------------------------------------------------------------------------------------------------- 4 O 1 -9.591464689575486e-01 -9.591464689566427e-01 9.05942e-13 2.09432e-12 2 -1.149777528118399e-01 -1.149777528130318e-01 1.19187e-12 5.28101e-12 3 -1.114647967848919e-01 -1.114647967842984e-01 5.93497e-13 2.12282e-12 ----------------------------------------------------------------------------------------------------- 5 O 1 1.571315057020520e-01 1.571315057015348e-01 5.17197e-13 5.61834e-12 2 -7.814133024046042e-01 -7.814133024050318e-01 4.27658e-13 1.64624e-12 3 -6.940711140030515e-01 -6.940711140008459e-01 2.20568e-12 3.84648e-12 ----------------------------------------------------------------------------------------------------- 6 O 1 6.997838576703094e-01 6.997838576702282e-01 8.11573e-14 2.49689e-13 2 -1.309795955072705e-01 -1.309795955069986e-01 2.71838e-13 1.01241e-12 3 -7.404894731282998e-01 -7.404894731287719e-01 4.72067e-13 1.95222e-12 ----------------------------------------------------------------------------------------------------- 7 O 1 7.318642462260385e-01 7.318642462268171e-01 7.78599e-13 4.55558e-12 2 -7.947370816210045e-01 -7.947370816209687e-01 3.58602e-14 1.33101e-11 3 -1.705173556975252e-01 -1.705173556972814e-01 2.43805e-13 6.76512e-12 ----------------------------------------------------------------------------------------------------- 8 O 1 1.228388982617985e-01 1.228388982615190e-01 2.79471e-13 4.88937e-12 2 -2.608197904133656e-01 -2.608197904133800e-01 1.44329e-14 3.18563e-11 * 3 -1.239402660256635e-01 -1.239402660255035e-01 1.59955e-13 1.63841e-12 ----------------------------------------------------------------------------------------------------- 9 O 1 -6.884259667439419e-01 -6.884259667445555e-01 6.13620e-13 5.81868e-13 2 1.467930514095407e-01 1.467930514092099e-01 3.30819e-13 2.64207e-11 * 3 -7.697752049056127e-01 -7.697752049040165e-01 1.59617e-12 1.40110e-12 ----------------------------------------------------------------------------------------------------- 10 O 1 -1.638260242190026e-01 -1.638260242135061e-01 5.49658e-12 6.12099e-12 2 7.527571934604946e-01 7.527571934596533e-01 8.41327e-13 1.01885e-12 3 -7.537456643657301e-01 -7.537456643664674e-01 7.37299e-13 1.22358e-12 ----------------------------------------------------------------------------------------------------- 11 O 1 -2.372037865624028e-01 -2.372037865620281e-01 3.74673e-13 3.88026e-12 2 1.463971906035345e-01 1.463971906061462e-01 2.61172e-12 8.42558e-11 * 3 -1.612578876304208e-01 -1.612578876287633e-01 1.65745e-12 1.07462e-08 * ----------------------------------------------------------------------------------------------------- 12 O 1 -7.277118928241627e-01 -7.277118928216335e-01 2.52920e-12 1.06566e-11 2 7.116808467105223e-01 7.116808467109331e-01 4.10783e-13 6.52356e-12 3 -1.188633018601471e-01 -1.188633018603867e-01 2.39544e-13 1.80109e-12 ----------------------------------------------------------------------------------------------------- 13 O 1 1.385740794924129e-01 1.385740794926355e-01 2.22600e-13 3.41482e-12 2 1.073370876494292e-01 1.073370876496537e-01 2.24501e-13 1.41892e-11 3 -1.058607290365371e+00 -1.058607290365122e+00 2.48468e-13 6.05271e-12 ----------------------------------------------------------------------------------------------------- 14 O 1 5.312229916230322e-01 5.312229916232335e-01 2.01283e-13 7.43727e-12 2 5.210516938383959e-01 5.210516938412043e-01 2.80842e-12 3.01860e-11 * 3 -5.111987356343811e-01 -5.111987356346590e-01 2.77889e-13 5.34905e-13 ----------------------------------------------------------------------------------------------------- 15 O 1 1.040760674281450e+00 1.040760674280953e+00 4.97824e-13 9.80549e-13 2 1.179479643134713e-01 1.179479643135036e-01 3.23491e-14 3.58144e-13 3 -1.456216037756051e-01 -1.456216037756052e-01 5.55112e-17 5.80980e-13 ----------------------------------------------------------------------------------------------------- 16 O 1 1.406566065106996e-01 1.406566065099395e-01 7.60114e-13 4.30181e-12 2 1.040210747197602e+00 1.040210747197911e+00 3.09308e-13 8.28226e-12 3 -1.210107865312409e-01 -1.210107865319778e-01 7.36938e-13 2.16899e-12 ----------------------------------------------------------------------------------------------------- 17 O 1 -7.654000793152987e-01 -7.654000793163622e-01 1.06348e-12 5.20695e-12 2 -6.956509261785950e-01 -6.956509261781511e-01 4.43978e-13 8.57314e-13 3 3.660777537732309e-02 3.660777537826405e-02 9.40956e-13 3.49362e-12 ----------------------------------------------------------------------------------------------------- 18 O 1 -1.157078916348587e-01 -1.157078916348080e-01 5.06400e-14 2.25843e-11 2 -1.463909646714463e-01 -1.463909646721698e-01 7.23532e-13 1.45753e-12 3 2.022466352964377e-01 2.022466352961355e-01 3.02175e-13 4.96231e-12 ----------------------------------------------------------------------------------------------------- 19 O 1 -8.452114945505407e-03 -8.452114946469358e-03 9.63951e-13 3.67789e-12 2 -7.424062119827721e-01 -7.424062119783494e-01 4.42268e-12 7.67270e-09 * 3 7.066326292841397e-01 7.066326292814971e-01 2.64266e-12 1.46823e-08 * ----------------------------------------------------------------------------------------------------- 20 O 1 -7.037167291976772e-01 -7.037167291971890e-01 4.88276e-13 2.19158e-13 2 -1.428798026549825e-02 -1.428798026573542e-02 2.37164e-13 1.39543e-12 3 7.162793110352182e-01 7.162793110358096e-01 5.91305e-13 4.18798e-12 ----------------------------------------------------------------------------------------------------- 21 O 1 9.461941700778495e-02 9.461941700770671e-02 7.82430e-14 4.08221e-12 2 -9.213653946871125e-01 -9.213653946878611e-01 7.48512e-13 7.19624e-12 3 1.841749533576900e-01 1.841749533583240e-01 6.34048e-13 3.16960e-12 ----------------------------------------------------------------------------------------------------- 22 O 1 9.469855531553619e-01 9.469855531560936e-01 7.31637e-13 2.52554e-12 2 -8.320260779197206e-02 -8.320260779426808e-02 2.29602e-12 3.88405e-11 * 3 2.184524557418384e-01 2.184524557415669e-01 2.71533e-13 3.39795e-11 * ----------------------------------------------------------------------------------------------------- 23 O 1 4.917023068619563e-01 4.917023068615015e-01 4.54747e-13 1.40121e-12 2 -4.495185036186502e-01 -4.495185036176236e-01 1.02657e-12 1.76181e-12 3 5.173759684931790e-01 5.173759684930948e-01 8.42659e-14 4.42202e-12 ----------------------------------------------------------------------------------------------------- 24 O 1 1.131614423679450e-01 1.131614423673909e-01 5.54057e-13 5.97278e-12 2 -1.221279854180387e-01 -1.221279854185000e-01 4.61298e-13 5.77108e-13 3 9.218652527724195e-01 9.218652527722648e-01 1.54654e-13 1.48170e-12 ----------------------------------------------------------------------------------------------------- 25 O 1 -9.574619532173719e-01 -9.574619532171430e-01 2.28928e-13 3.34166e-12 2 1.227627073031186e-01 1.227627073032564e-01 1.37793e-13 1.56793e-12 3 1.599571540363736e-01 1.599571540365794e-01 2.05863e-13 5.14797e-12 ----------------------------------------------------------------------------------------------------- 26 O 1 -2.005175532645576e-01 -2.005175532660336e-01 1.47601e-12 9.99748e-12 2 1.011614738035537e+00 1.011614738035671e+00 1.34115e-13 1.92757e-12 3 9.041295275820510e-02 9.041295275881132e-02 6.06223e-13 1.26816e-11 ----------------------------------------------------------------------------------------------------- 27 O 1 -1.229177946145141e-01 -1.229177946149348e-01 4.20719e-13 1.18108e-12 2 -1.105312418116802e-02 -1.105312418353293e-02 2.36491e-12 1.21350e-11 3 9.303799926377976e-01 9.303799926391814e-01 1.38378e-12 9.70579e-12 ----------------------------------------------------------------------------------------------------- 28 O 1 -5.769054876743849e-01 -5.769054876743507e-01 3.41949e-14 2.46232e-11 2 5.359064489854433e-01 5.359064489849280e-01 5.15255e-13 9.69114e-13 3 4.918152105649384e-01 4.918152105654723e-01 5.33962e-13 7.86998e-12 ----------------------------------------------------------------------------------------------------- 29 O 1 1.382188910111130e-01 1.382188910104190e-01 6.93973e-13 6.30274e-12 2 5.087163468228165e-02 5.087163468226492e-02 1.67227e-14 3.62095e-12 3 2.428777334834085e-01 2.428777334832102e-01 1.98314e-13 8.27299e-12 ----------------------------------------------------------------------------------------------------- 30 O 1 7.550226725695610e-01 7.550226725724090e-01 2.84794e-12 1.13105e-11 2 7.695985747774331e-01 7.695985747779056e-01 4.72511e-13 2.15716e-12 3 1.197716474162254e-01 1.197716474158691e-01 3.56326e-13 8.07743e-13 ----------------------------------------------------------------------------------------------------- 31 O 1 7.464605060942293e-01 7.464605060938518e-01 3.77476e-13 2.87947e-12 2 5.309943783737833e-02 5.309943783733616e-02 4.21746e-14 5.88765e-13 3 7.486739154983808e-01 7.486739154982498e-01 1.31006e-13 8.00693e-13 ----------------------------------------------------------------------------------------------------- 32 O 1 1.613403623797895e-01 1.613403623804953e-01 7.05741e-13 3.08487e-12 2 7.540177287025164e-01 7.540177287023887e-01 1.27676e-13 3.42426e-12 3 7.827094831732877e-01 7.827094831743930e-01 1.10534e-12 3.28582e-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 = 27, direction = 2: |F_model - F_numer| error = ----------------------- = 2.13959e-10 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 = 14.375 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -2.025844469347067e+00 -2.025844469347921e+00 8.53984e-13 7.55263e-12 2 -2.113881580511683e+00 -2.113881580510935e+00 7.48734e-13 2.88525e-12 3 -2.111296073112014e+00 -2.111296073112240e+00 2.25597e-13 3.68283e-12 ----------------------------------------------------------------------------------------------------- 2 Si 1 3.271909024874887e-03 3.271909027120160e-03 2.24527e-12 7.07451e-12 2 -5.632048680286085e-01 -5.632048680310408e-01 2.43228e-12 4.41169e-12 3 -3.634574134659302e+00 -3.634574134661289e+00 1.98686e-12 2.13842e-11 ----------------------------------------------------------------------------------------------------- 3 Si 1 -1.609336110337308e-01 -1.609336110338451e-01 1.14325e-13 1.37253e-11 2 -3.856681587249986e+00 -3.856681587251086e+00 1.09956e-12 1.00853e-11 3 -6.064134314321227e-01 -6.064134314375197e-01 5.39702e-12 5.91005e-12 ----------------------------------------------------------------------------------------------------- 4 Si 1 -3.846004673208202e+00 -3.846004673201447e+00 6.75504e-12 1.27618e-11 2 -5.638106466903654e-01 -5.638106466886029e-01 1.76248e-12 1.74712e-11 3 -4.322436790066970e-01 -4.322436790075159e-01 8.18901e-13 9.06664e-12 ----------------------------------------------------------------------------------------------------- 5 Si 1 2.621498639740533e-01 2.621498639745542e-01 5.00933e-13 1.66455e-11 2 -2.725425797205918e+00 -2.725425797204191e+00 1.72751e-12 1.16263e-12 3 -2.724418046364212e+00 -2.724418046364470e+00 2.57572e-13 3.06244e-12 ----------------------------------------------------------------------------------------------------- 6 Si 1 2.679811480061760e+00 2.679811480065835e+00 4.07541e-12 2.23248e-11 2 -4.161934033830620e-01 -4.161934033848370e-01 1.77497e-12 5.83728e-12 3 -2.757913306342187e+00 -2.757913306342180e+00 7.54952e-15 6.13642e-12 ----------------------------------------------------------------------------------------------------- 7 Si 1 2.787145819734749e+00 2.787145819734807e+00 5.81757e-14 7.10720e-12 2 -2.845913469408941e+00 -2.845913469408840e+00 1.01252e-13 1.28790e-11 3 -4.577273257216460e-01 -4.577273257127422e-01 8.90382e-12 1.09733e-11 ----------------------------------------------------------------------------------------------------- 8 Si 1 4.278336257356591e-01 4.278336257390413e-01 3.38218e-12 9.39211e-11 * 2 -2.151812261909799e-01 -2.151812261894373e-01 1.54263e-12 1.02134e-11 3 -6.786197607654328e-01 -6.786197607673036e-01 1.87073e-12 4.53492e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 -3.106360746384193e+00 -3.106360746386962e+00 2.76890e-12 9.31610e-12 2 4.364460466323020e-01 4.364460466294884e-01 2.81364e-12 3.75799e-12 3 -2.961226821444976e+00 -2.961226821444210e+00 7.66498e-13 1.63416e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 -1.466764646929827e-01 -1.466764646951873e-01 2.20460e-12 1.68475e-11 2 2.734006004224534e+00 2.734006004224568e+00 3.33067e-14 2.28173e-12 3 -3.124168827654014e+00 -3.124168827654509e+00 4.94715e-13 8.76854e-12 ----------------------------------------------------------------------------------------------------- 11 Si 1 2.659736227133372e-01 2.659736227133707e-01 3.34732e-14 4.63540e-12 2 4.002255370572110e-01 4.002255370541612e-01 3.04978e-12 1.63543e-11 3 -5.669286882197880e-01 -5.669286882150064e-01 4.78162e-12 1.11754e-11 ----------------------------------------------------------------------------------------------------- 12 Si 1 -3.249063829016505e+00 -3.249063829018835e+00 2.32969e-12 5.21894e-12 2 3.136866451200647e+00 3.136866451199618e+00 1.02940e-12 1.39027e-11 3 -5.091220493582473e-01 -5.091220493601794e-01 1.93201e-12 6.53244e-12 ----------------------------------------------------------------------------------------------------- 13 Si 1 4.498484199793646e-01 4.498484199756422e-01 3.72241e-12 3.61012e-11 2 6.187705918292922e-01 6.187705918335115e-01 4.21929e-12 9.56879e-12 3 -3.384087858113383e+00 -3.384087858113327e+00 5.59552e-14 3.84226e-12 ----------------------------------------------------------------------------------------------------- 14 Si 1 1.899858575995810e+00 1.899858576010701e+00 1.48908e-11 1.20211e-11 2 1.939655305213459e+00 1.939655305216168e+00 2.70894e-12 9.65783e-12 3 -1.868384015533817e+00 -1.868384015534488e+00 6.71019e-13 1.27496e-11 ----------------------------------------------------------------------------------------------------- 15 Si 1 3.391819889067282e+00 3.391819889067007e+00 2.75335e-13 1.50102e-11 2 7.086996073438158e-01 7.086996073440455e-01 2.29705e-13 8.11418e-12 3 -6.704827820885749e-01 -6.704827820900778e-01 1.50291e-12 8.05966e-12 ----------------------------------------------------------------------------------------------------- 16 Si 1 6.918331157365152e-01 6.918331157335140e-01 3.00115e-12 7.61879e-12 2 3.332447592129029e+00 3.332447592128498e+00 5.30243e-13 5.68035e-12 3 -5.042939360304998e-01 -5.042939360287682e-01 1.73161e-12 1.04317e-12 ----------------------------------------------------------------------------------------------------- 17 Si 1 -3.117334703063246e+00 -3.117334703072410e+00 9.16378e-12 7.41140e-12 2 -3.233778520648070e+00 -3.233778520644520e+00 3.55005e-12 4.33031e-12 3 5.132906385483502e-01 5.132906385542153e-01 5.86509e-12 4.60504e-11 ----------------------------------------------------------------------------------------------------- 18 Si 1 6.287153021191604e-02 6.287153021352851e-02 1.61247e-12 2.31895e-11 2 -6.809516646751507e-01 -6.809516646733089e-01 1.84175e-12 2.12899e-11 3 2.996852067970607e-01 2.996852067963339e-01 7.26808e-13 1.46766e-11 ----------------------------------------------------------------------------------------------------- 19 Si 1 -3.145324201385832e-01 -3.145324201397716e-01 1.18844e-12 8.64481e-12 2 -2.918258063734906e+00 -2.918258063734147e+00 7.58948e-13 1.42055e-11 3 3.072444697997467e+00 3.072444697996576e+00 8.90843e-13 3.95728e-12 ----------------------------------------------------------------------------------------------------- 20 Si 1 -3.363261662107578e+00 -3.363261662101948e+00 5.63061e-12 9.33253e-12 2 -6.985380058294595e-01 -6.985380058323846e-01 2.92510e-12 2.25430e-11 3 3.138048961995674e+00 3.138048961996746e+00 1.07203e-12 1.16125e-11 ----------------------------------------------------------------------------------------------------- 21 Si 1 3.834701616199466e-01 3.834701616206146e-01 6.67966e-13 3.38413e-11 2 -3.766010491955453e+00 -3.766010491954706e+00 7.46514e-13 5.57376e-12 3 4.854542456257006e-01 4.854542456288047e-01 3.10407e-12 7.50883e-12 ----------------------------------------------------------------------------------------------------- 22 Si 1 3.846639355078306e+00 3.846639355079381e+00 1.07425e-12 2.82023e-11 2 -5.769176748174519e-01 -5.769176748193198e-01 1.86784e-12 2.86182e-11 3 2.272864709074222e-01 2.272864709085531e-01 1.13098e-12 2.05999e-12 ----------------------------------------------------------------------------------------------------- 23 Si 1 2.110661839709365e+00 2.110661839705666e+00 3.69882e-12 6.40776e-12 2 -2.113761652153527e+00 -2.113761652154458e+00 9.30811e-13 1.46985e-11 3 2.052350776077993e+00 2.052350776078313e+00 3.20188e-13 1.02323e-11 ----------------------------------------------------------------------------------------------------- 24 Si 1 6.841173429089586e-02 6.841173428776604e-02 3.12983e-12 5.70281e-12 2 -4.449291263862258e-01 -4.449291263915284e-01 5.30259e-12 3.28201e-11 3 3.768780007558538e+00 3.768780007556434e+00 2.10365e-12 1.86864e-11 ----------------------------------------------------------------------------------------------------- 25 Si 1 -4.102872978948628e+00 -4.102872978949652e+00 1.02407e-12 1.43832e-11 2 6.293081989006042e-01 6.293081989004506e-01 1.53544e-13 1.30828e-11 3 3.321412689624065e-01 3.321412689627725e-01 3.66041e-13 1.09938e-11 ----------------------------------------------------------------------------------------------------- 26 Si 1 -1.220758978356225e-01 -1.220758978378923e-01 2.26977e-12 2.12835e-11 2 3.896229863416817e+00 3.896229863416376e+00 4.41425e-13 1.20783e-11 3 5.542282257526051e-01 5.542282257493566e-01 3.24851e-12 7.84439e-12 ----------------------------------------------------------------------------------------------------- 27 Si 1 -2.793602786352245e-02 -2.793602786111343e-02 2.40902e-12 1.55447e-11 2 5.917032848481149e-01 5.917032848468596e-01 1.25522e-12 1.85770e-11 3 3.907734556326826e+00 3.907734556329773e+00 2.94742e-12 5.90950e-12 ----------------------------------------------------------------------------------------------------- 28 Si 1 -2.126905287810293e+00 -2.126905287810271e+00 2.13163e-14 2.66289e-11 2 2.190161381549890e+00 2.190161381548538e+00 1.35181e-12 2.19691e-12 3 2.316665737230144e+00 2.316665737228742e+00 1.40155e-12 8.55005e-12 ----------------------------------------------------------------------------------------------------- 29 Si 1 4.206256710956268e-01 4.206256710948318e-01 7.94975e-13 4.23576e-11 2 7.565838428475266e-01 7.565838428432128e-01 4.31377e-12 4.02747e-11 3 8.798606490559335e-02 8.798606490403765e-02 1.55570e-12 4.09017e-12 ----------------------------------------------------------------------------------------------------- 30 Si 1 2.646907516494666e+00 2.646907516490572e+00 4.09361e-12 1.01106e-11 2 2.913308063475665e+00 2.913308063479019e+00 3.35376e-12 3.25313e-11 3 3.066732536501473e-01 3.066732536503564e-01 2.09111e-13 4.62924e-12 ----------------------------------------------------------------------------------------------------- 31 Si 1 2.892176852424059e+00 2.892176852419396e+00 4.66249e-12 3.77436e-11 2 7.105555835162924e-01 7.105555835114652e-01 4.82725e-12 1.53108e-11 3 2.965833366761883e+00 2.965833366758639e+00 3.24452e-12 4.94293e-11 ----------------------------------------------------------------------------------------------------- 32 Si 1 4.184917885019669e-01 4.184917884999766e-01 1.99030e-12 2.44443e-11 2 2.738470424684589e+00 2.738470424684367e+00 2.22045e-13 1.97349e-11 3 2.963297256749100e+00 2.963297256748546e+00 5.53779e-13 1.21285e-11 ----------------------------------------------------------------------------------------------------- * 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 = 2, direction = 1: |F_model - F_numer| error = ----------------------- = 6.86227e-10 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 = 14.375 | (Configuration in file "config-OSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -1.540171637377849e+00 -1.540171637378690e+00 8.41105e-13 4.10050e-12 2 -1.422371161298428e+00 -1.422371161298494e+00 6.55032e-14 6.60405e-12 3 -1.740758480574504e+00 -1.740758480573914e+00 5.89973e-13 3.86602e-12 ----------------------------------------------------------------------------------------------------- 2 Si 1 1.399378892396248e+00 1.399378892397160e+00 9.12825e-13 1.69442e-12 2 2.550086177237107e+00 2.550086177237461e+00 3.54383e-13 1.28169e-11 3 -1.802524420470215e+00 -1.802524420470406e+00 1.91624e-13 6.82787e-12 ----------------------------------------------------------------------------------------------------- 3 Si 1 1.220427670297827e+00 1.220427670297979e+00 1.51212e-13 4.52660e-12 2 -1.456854926305338e+00 -1.456854926305122e+00 2.16049e-13 5.55089e-12 3 -3.054739592604848e-01 -3.054739592601349e-01 3.49831e-13 2.44477e-12 ----------------------------------------------------------------------------------------------------- 4 Si 1 -8.795594437002264e-01 -8.795594437005507e-01 3.24296e-13 7.40141e-12 2 4.118286772166718e+00 4.118286772167083e+00 3.65041e-13 8.55582e-12 3 8.437419863305741e-01 8.437419863290638e-01 1.51024e-12 2.55007e-12 ----------------------------------------------------------------------------------------------------- 5 O 1 -1.447995340006629e+00 -1.447995340006998e+00 3.69038e-13 6.66067e-12 2 5.628849276938286e-01 5.628849276942087e-01 3.80140e-13 1.36979e-12 3 7.825244798959357e-01 7.825244798964094e-01 4.73732e-13 1.99873e-12 ----------------------------------------------------------------------------------------------------- 6 O 1 -1.647991117600988e-01 -1.647991117598317e-01 2.67064e-13 9.95592e-13 2 3.765216380327750e-01 3.765216380327807e-01 5.66214e-15 2.67381e-12 3 4.428982593001549e-01 4.428982593001077e-01 4.72400e-14 2.43616e-12 ----------------------------------------------------------------------------------------------------- 7 O 1 -7.604980403415459e-01 -7.604980403416989e-01 1.52989e-13 3.79502e-11 * 2 1.815945828721303e-01 1.815945828723101e-01 1.79773e-13 1.12482e-12 3 7.822760702324529e-01 7.822760702333370e-01 8.84071e-13 1.14142e-12 ----------------------------------------------------------------------------------------------------- 8 Si 1 1.835420221312336e+00 1.835420221309981e+00 2.35456e-12 3.04823e-12 2 1.507462070473225e+00 1.507462070473685e+00 4.59854e-13 3.66951e-12 3 -9.377976779817278e-01 -9.377976779831341e-01 1.40632e-12 1.94873e-11 ----------------------------------------------------------------------------------------------------- 9 O 1 -1.063735667829794e-01 -1.063735667830517e-01 7.23172e-14 1.91744e-12 2 -1.419200330397689e+00 -1.419200330397430e+00 2.58460e-13 6.74860e-12 3 -1.086433128141134e-01 -1.086433128141679e-01 5.44703e-14 2.15891e-12 ----------------------------------------------------------------------------------------------------- 10 O 1 -6.818483794779465e-02 -6.818483794736868e-02 4.25965e-13 5.55253e-12 2 4.082634661098420e-01 4.082634661098641e-01 2.20934e-14 2.43994e-12 3 -6.511723673381224e-01 -6.511723673382918e-01 1.69309e-13 2.61247e-12 ----------------------------------------------------------------------------------------------------- 11 O 1 -3.949797201251849e-02 -3.949797201206914e-02 4.49356e-13 2.64497e-12 2 -2.141463594992948e+00 -2.141463594993099e+00 1.51434e-13 2.57572e-12 3 -1.061430672011968e-02 -1.061430671969742e-02 4.22259e-13 2.52350e-13 ----------------------------------------------------------------------------------------------------- 12 O 1 -7.064275971006320e-01 -7.064275971002245e-01 4.07452e-13 2.18048e-12 2 3.844130160199131e-01 3.844130160200396e-01 1.26565e-13 8.90787e-13 3 2.318101029659053e-01 2.318101029658811e-01 2.41196e-14 1.56600e-12 ----------------------------------------------------------------------------------------------------- 13 O 1 2.689415800826889e-01 2.689415800826500e-01 3.89133e-14 5.58031e-12 2 -1.208940619674459e+00 -1.208940619674258e+00 2.01172e-13 3.46700e-12 3 1.625314121867514e-01 1.625314121871710e-01 4.19581e-13 2.84126e-12 ----------------------------------------------------------------------------------------------------- 14 O 1 4.198753203119817e-01 4.198753203119950e-01 1.33782e-14 1.02329e-12 2 -1.318424786405999e-01 -1.318424786402498e-01 3.50053e-13 1.39926e-11 3 3.541636170809458e-01 3.541636170810158e-01 6.99996e-14 3.41766e-12 ----------------------------------------------------------------------------------------------------- 15 Si 1 -7.227508586151909e-01 -7.227508586154842e-01 2.93210e-13 4.49518e-12 2 -2.783902164737251e-01 -2.783902164740207e-01 2.95597e-13 1.00109e-12 3 -1.546680171949152e+00 -1.546680171949243e+00 9.12603e-14 1.85540e-12 ----------------------------------------------------------------------------------------------------- 16 O 1 1.334535413810219e+00 1.334535413805771e+00 4.44822e-12 7.34455e-11 * 2 6.573972751103144e-02 6.573972751125066e-02 2.19227e-13 2.16840e-12 3 8.556394725326927e-01 8.556394725263519e-01 6.34082e-12 7.35473e-11 * ----------------------------------------------------------------------------------------------------- 17 Si 1 -1.846732929568514e+00 -1.846732929570167e+00 1.65334e-12 3.18767e-12 2 2.466414946661300e-01 2.466414946659629e-01 1.67116e-13 1.19543e-12 3 1.460597751688220e+00 1.460597751688134e+00 8.63754e-14 8.63043e-12 ----------------------------------------------------------------------------------------------------- 18 O 1 5.094212705440900e-01 5.094212705439728e-01 1.17240e-13 7.57394e-13 2 -1.645469213663271e+00 -1.645469213662889e+00 3.82805e-13 8.58869e-12 3 6.227145076732547e-02 6.227145076786243e-02 5.36959e-13 1.81089e-12 ----------------------------------------------------------------------------------------------------- 19 Si 1 -1.097962197804278e+00 -1.097962197803423e+00 8.54872e-13 2.43139e-12 2 -1.317668875305875e-01 -1.317668875312596e-01 6.72129e-13 3.60545e-13 3 1.657663137457569e+00 1.657663137458666e+00 1.09779e-12 5.00155e-12 ----------------------------------------------------------------------------------------------------- 20 O 1 7.567556880570853e-01 7.567556880570685e-01 1.67644e-14 1.95310e-12 2 -5.556355725354252e-01 -5.556355725355450e-01 1.19793e-13 1.27753e-12 3 -2.590232886011050e-01 -2.590232886017104e-01 6.05405e-13 3.65180e-12 ----------------------------------------------------------------------------------------------------- 21 Si 1 1.459416308962624e+00 1.459416308962525e+00 9.94760e-14 6.49414e-12 2 -8.790969991797257e-01 -8.790969991791665e-01 5.59219e-13 1.90247e-11 3 -1.059833870770139e+00 -1.059833870769734e+00 4.05009e-13 1.15863e-12 ----------------------------------------------------------------------------------------------------- 22 O 1 -8.540621241968687e-01 -8.540621241967421e-01 1.26565e-13 2.55285e-12 2 2.604358630960715e-01 2.604358630960866e-01 1.50990e-14 1.98003e-12 3 8.278552519040783e-01 8.278552519029487e-01 1.12954e-12 1.48770e-12 ----------------------------------------------------------------------------------------------------- 23 Si 1 1.764253890704494e+00 1.764253890704297e+00 1.96732e-13 3.29514e-12 2 -6.716931062457758e-01 -6.716931062456383e-01 1.37557e-13 3.85314e-12 3 2.005981755559600e-01 2.005981755559376e-01 2.23710e-14 2.43278e-13 ----------------------------------------------------------------------------------------------------- 24 Si 1 -5.400923394708368e-01 -5.400923394711300e-01 2.93210e-13 2.97249e-11 * 2 5.119890150540202e-01 5.119890150502081e-01 3.81206e-12 3.67762e-11 * 3 -1.689079351749876e-01 -1.689079351748024e-01 1.85185e-13 2.44410e-12 ----------------------------------------------------------------------------------------------------- 25 O 1 3.655579658800102e-02 3.655579658817444e-02 1.73424e-13 1.36297e-12 2 -3.306081721775336e-01 -3.306081721781018e-01 5.68268e-13 1.20121e-12 3 9.523380690523787e-01 9.523380690531549e-01 7.76157e-13 1.22391e-12 ----------------------------------------------------------------------------------------------------- 26 O 1 3.709715915792031e-01 3.709715915791241e-01 7.90479e-14 1.14064e-12 2 1.751755986355700e-02 1.751755986388406e-02 3.27054e-13 1.59078e-12 3 1.915803695282017e+00 1.915803695281767e+00 2.50022e-13 1.30569e-11 ----------------------------------------------------------------------------------------------------- 27 Si 1 -1.447531615467014e+00 -1.447531615467136e+00 1.21902e-13 2.04925e-12 2 -5.746404637937099e-01 -5.746404637934912e-01 2.18714e-13 1.93001e-12 3 -1.656179606037828e+00 -1.656179606036951e+00 8.76632e-13 1.17151e-11 ----------------------------------------------------------------------------------------------------- 28 Si 1 -5.808744610989233e-01 -5.808744611002142e-01 1.29097e-12 1.77386e-11 2 1.421362028405178e-01 1.421362028374067e-01 3.11112e-12 1.40432e-11 3 -1.138657690448568e+00 -1.138657690469644e+00 2.10758e-11 1.19410e-10 * ----------------------------------------------------------------------------------------------------- 29 O 1 1.021137528318717e+00 1.021137528317920e+00 7.97362e-13 8.22742e-12 2 -3.016823595239068e-01 -3.016823595241767e-01 2.69895e-13 6.43685e-12 3 1.214142259799712e+00 1.214142259798903e+00 8.08908e-13 1.38045e-12 ----------------------------------------------------------------------------------------------------- 30 Si 1 -6.967359741494317e-02 -6.967359741504281e-02 9.96425e-14 3.59435e-13 2 8.979051470767447e-01 8.979051470767178e-01 2.69784e-14 7.24742e-12 3 -1.336154282364910e+00 -1.336154282365089e+00 1.78968e-13 4.05009e-13 ----------------------------------------------------------------------------------------------------- 31 Si 1 1.557097871328305e+00 1.557097871328571e+00 2.66009e-13 2.54330e-12 2 -3.438053845672912e-01 -3.438053845672495e-01 4.17444e-14 3.74095e-12 3 2.144908211071573e-01 2.144908211069430e-01 2.14384e-13 6.54671e-13 ----------------------------------------------------------------------------------------------------- 32 Si 1 -1.081001373626976e+00 -1.081001373626288e+00 6.88560e-13 2.10476e-12 2 1.261583826286803e+00 1.261583826287229e+00 4.25882e-13 3.53828e-12 3 -2.389246426338541e-01 -2.389246426338185e-01 3.56382e-14 3.93208e-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 = 11, direction = 3: |F_model - F_numer| error = ----------------------- = 3.97821e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.86227e-10 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 6.86227e-10 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.