!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 Supported species : Al Mn Pd 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 = Al | a0 = 4.2107000351 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.005053993229634e-01 3.005053986170146e-01 7.05949e-10 3.12435e-09 2 1.846485253006555e-01 1.846485256054369e-01 3.04781e-10 2.11078e-09 3 1.876394726790311e-01 1.876394719511056e-01 7.27926e-10 3.62306e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -3.917806958617994e-01 -3.917806963775659e-01 5.15766e-10 8.29679e-10 2 5.848911396006349e-01 5.848911400209014e-01 4.20266e-10 2.17903e-08 3 2.254975542883959e-01 2.254975546239302e-01 3.35534e-10 2.56089e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 -9.284835060890187e-03 -9.284836009780157e-03 9.48890e-10 2.32030e-09 2 1.911209682406098e-01 1.911209675651007e-01 6.75509e-10 4.99794e-09 3 5.723479806781329e-03 5.723478884334670e-03 9.22447e-10 5.79471e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 2.991107310288418e-01 2.991107325749253e-01 1.54608e-09 1.88436e-09 2 4.782283445165374e-02 4.782283404613782e-02 4.05516e-10 1.95367e-09 3 2.534572180941473e-01 2.534572190266962e-01 9.32549e-10 2.65920e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 4.453689238412741e-01 4.453689235774522e-01 2.63822e-10 1.50748e-09 2 -1.727003233708698e-01 -1.727003238448402e-01 4.73970e-10 2.08569e-09 3 2.635798954299330e-01 2.635798935754039e-01 1.85453e-09 1.49076e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -2.920061299678912e-01 -2.920061296489474e-01 3.18944e-10 2.10902e-09 2 1.773021289616657e-01 1.773021333446958e-01 4.38303e-09 8.40614e-09 3 2.589547002129144e-01 2.589547000575074e-01 1.55407e-10 1.74885e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.752517662727962e-01 1.752517657147147e-01 5.58082e-10 4.81485e-10 2 -9.302018684661759e-01 -9.302018646461995e-01 3.81998e-09 3.48906e-09 3 -1.212036535292729e+00 -1.212036535373367e+00 8.06377e-11 5.14376e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -9.276399204485838e-01 -9.276399228956275e-01 2.44704e-09 1.00477e-08 2 -3.802479140610708e-01 -3.802479131257867e-01 9.35284e-10 1.70259e-08 3 1.469220358007635e-01 1.469220352916251e-01 5.09138e-10 7.05462e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.582588299326499e-01 -1.582588302258330e-01 2.93183e-10 2.05959e-09 2 -9.481040041280666e-01 -9.481040040597516e-01 6.83150e-11 1.49209e-09 3 -7.590151364550239e-01 -7.590151363021536e-01 1.52870e-10 2.13178e-08 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.361744314534597e-01 -1.361744317758371e-01 3.22377e-10 3.52041e-09 2 3.850006280671397e-01 3.850006270045955e-01 1.06254e-09 4.63923e-09 3 -3.600996040156115e-01 -3.600996039731341e-01 4.24774e-11 1.58989e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 6.978375231447375e-01 6.978375272252504e-01 4.08051e-09 6.55067e-09 2 -7.550189095197396e-01 -7.550189095258205e-01 6.08091e-12 1.08718e-08 3 -7.642728831937280e-02 -7.642728058875177e-02 7.73062e-09 6.49902e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -4.370592465874705e-02 -4.370592369401891e-02 9.64728e-10 3.14812e-08 2 8.923230693663710e-01 8.923230673794371e-01 1.98693e-09 6.20089e-09 3 3.997959896920564e-01 3.997959889053278e-01 7.86729e-10 8.13181e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -2.984507531234967e-01 -2.984507543082545e-01 1.18476e-09 2.54782e-09 2 -5.086890203043148e-01 -5.086890165462343e-01 3.75808e-09 1.34037e-08 3 -1.183183013922606e+00 -1.183183013681472e+00 2.41134e-10 2.56207e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -2.511887136453087e-01 -2.511884791959186e-01 2.34449e-07 2.18958e-08 2 -2.847666659211102e-01 -2.847666667461952e-01 8.25085e-10 9.87926e-09 3 2.951260585570520e-01 2.951259084992200e-01 1.50058e-07 2.10103e-08 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.117852543349590e+00 1.117852543711909e+00 3.62319e-10 2.99632e-09 2 2.877491588591580e-01 2.877495030182783e-01 3.44159e-07 1.34374e-07 * 3 5.251978339044623e-01 5.251978398205411e-01 5.91608e-09 4.77444e-08 * ----------------------------------------------------------------------------------------------------- 16 Al 1 3.749177133339794e-01 3.749174801399287e-01 2.33194e-07 1.09057e-08 2 7.172217761056068e-01 7.172217767125433e-01 6.06937e-10 1.55272e-08 3 6.153637157038075e-01 6.153639161612422e-01 2.00457e-07 9.82239e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.042394564242821e-01 2.042394558368948e-01 5.87387e-10 9.58618e-10 2 2.367372999277381e-01 2.367373013149052e-01 1.38717e-09 4.48144e-09 3 -1.525747110828173e-01 -1.525747159506907e-01 4.86787e-09 2.07537e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.081643892216047e-01 2.081643889011331e-01 3.20472e-10 9.98455e-09 2 2.896779465558603e-01 2.896779454789003e-01 1.07696e-09 1.32199e-08 3 -1.319248842300839e-01 -1.319248852716077e-01 1.04152e-09 4.41330e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.208355027849339e-01 2.208355037397180e-01 9.54784e-10 8.34223e-09 2 2.182160778517664e-01 2.182160803406602e-01 2.48889e-09 5.81721e-09 3 -1.381432918686907e-01 -1.381432920064541e-01 1.37763e-10 1.25293e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 2.758066960463757e-01 2.758066968980371e-01 8.51661e-10 2.23165e-08 2 1.573207752188919e-01 1.573207751094307e-01 1.09461e-10 2.61389e-09 3 -2.739807692557518e-01 -2.739807692535449e-01 2.20690e-12 6.95478e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -7.377287190504787e-01 -7.377287182663367e-01 7.84142e-10 4.53944e-09 2 -3.806855514863588e-02 -3.806855385261460e-02 1.29602e-09 6.49003e-09 3 3.776314191311863e-01 3.776314175688893e-01 1.56230e-09 6.53922e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.516656226792528e-01 2.516656205841813e-01 2.09507e-09 9.74818e-09 2 1.233293444159524e+00 1.233293464578937e+00 2.04194e-08 5.44212e-08 * 3 9.727963958113527e-01 9.727964097449568e-01 1.39336e-08 5.90599e-08 * ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.667876071400321e-01 -3.667876068591500e-01 2.80882e-10 1.10506e-09 2 2.652526883868994e-01 2.652526884714003e-01 8.45009e-11 1.20213e-09 3 -2.628929144815892e-01 -2.628929159146791e-01 1.43309e-09 1.99773e-07 * ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.713639295202293e-02 -2.713639281486863e-02 1.37154e-10 2.78080e-09 2 9.877873190836933e-02 9.877873161105401e-02 2.97315e-10 1.28578e-08 3 -3.099969597209764e-01 -3.099969579903846e-01 1.73059e-09 4.33367e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -6.933404553239683e-01 -6.933404551834187e-01 1.40550e-10 5.62883e-09 2 -5.737146384932367e-01 -5.737146377028277e-01 7.90409e-10 2.25796e-08 3 1.021769213253021e+00 1.021769212527385e+00 7.25636e-10 8.00710e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 2.268825245074949e-02 2.268825212392262e-02 3.26827e-10 1.93896e-09 2 4.072681270851013e-01 4.072681274223756e-01 3.37274e-10 6.27535e-09 3 -2.788866571939445e-01 -2.788866588067311e-01 1.61279e-09 6.87423e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.480359716676657e-01 5.480359716133769e-01 5.42888e-11 1.58428e-08 2 -1.301008675090477e+00 -1.301008678213786e+00 3.12331e-09 9.94318e-09 3 6.818950258303723e-02 6.818949912637351e-02 3.45666e-09 3.14424e-08 ----------------------------------------------------------------------------------------------------- 28 Al 1 -4.638737215820961e-01 -4.638737211050828e-01 4.77013e-10 3.24420e-09 2 3.823593947371884e-01 3.823593925766758e-01 2.16051e-09 7.35312e-09 3 -2.962111529737080e-01 -2.962111531164522e-01 1.42744e-10 1.59688e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.637970877583974e-01 -2.637970881195761e-01 3.61179e-10 7.86075e-09 2 -4.459898083778785e-01 -4.459898092784602e-01 9.00582e-10 7.78594e-09 3 1.383636011609078e-01 1.383636029608319e-01 1.79992e-09 1.27653e-08 ----------------------------------------------------------------------------------------------------- 30 Al 1 -2.299922087702010e-01 -2.299922086727454e-01 9.74556e-11 3.63692e-09 2 9.790255523649267e-02 9.790255476445543e-02 4.72037e-10 4.72402e-09 3 -4.545090445222026e-01 -4.545090603413770e-01 1.58192e-08 1.55712e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -1.561807718175345e-02 -1.561807773999979e-02 5.58246e-10 3.32109e-08 2 -6.089060928983112e-01 -6.089060922648259e-01 6.33485e-10 2.50715e-08 3 2.376702785256122e-01 2.376702763948242e-01 2.13079e-09 3.92662e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.644840123427312e-01 1.644840103464216e-01 1.99631e-09 6.70770e-09 2 9.252920575856061e-02 9.252920358891961e-02 2.16964e-09 8.02529e-09 3 -1.037964012993552e-01 -1.037964040945646e-01 2.79521e-09 4.04130e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 9.33360e-07 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 = Mn | a0 = 3.4744758606 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 3.620984087281904e+00 3.620984085681433e+00 1.60047e-09 2.04440e-08 2 4.241321749581980e+00 4.241321749038518e+00 5.43462e-10 1.79870e-08 3 5.647827496364615e+00 5.647827495301543e+00 1.06307e-09 3.30943e-09 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -2.361648566422585e+00 -2.361647658442823e+00 9.07980e-07 2.11986e-07 * 2 -3.644960171146002e+00 -3.644960284929783e+00 1.13784e-07 1.36469e-07 * 3 2.461583234314557e+00 2.461584195548699e+00 9.61234e-07 3.64198e-07 * ----------------------------------------------------------------------------------------------------- 3 Mn 1 -3.604763002960742e+00 -3.604763003689337e+00 7.28595e-10 4.92927e-09 2 2.554302832416674e+00 2.554302833050922e+00 6.34249e-10 6.66203e-09 3 -2.085877204191527e+00 -2.085877203283936e+00 9.07591e-10 8.01423e-09 ----------------------------------------------------------------------------------------------------- 4 Mn 1 4.277629479351906e+00 4.277629477837342e+00 1.51456e-09 8.66346e-09 2 -3.894408639188535e+00 -3.894408643720413e+00 4.53188e-09 1.58725e-08 3 -1.805542078258127e+00 -1.805542081671456e+00 3.41333e-09 3.53626e-08 ----------------------------------------------------------------------------------------------------- 5 Mn 1 1.904644878839955e+00 1.904644877816996e+00 1.02296e-09 3.98996e-09 2 6.124821506573534e+00 6.124821510845721e+00 4.27219e-09 3.43203e-08 3 4.718219975477394e+00 4.718219977609420e+00 2.13203e-09 1.27593e-08 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -4.987989702624995e+00 -4.987989704358214e+00 1.73322e-09 1.36479e-08 2 -2.126259928222666e+00 -2.126259928107972e+00 1.14694e-10 1.12114e-08 3 6.186007403186414e+00 6.186007402672993e+00 5.13421e-10 1.68943e-09 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -5.886566102344926e+00 -5.886566104547092e+00 2.20217e-09 1.57912e-07 * 2 5.208465931562638e+00 5.208465912274723e+00 1.92879e-08 1.33652e-07 * 3 -1.628650153444546e+00 -1.628650156376557e+00 2.93201e-09 2.28740e-08 ----------------------------------------------------------------------------------------------------- 8 Mn 1 2.763321572748766e+00 2.763320723163579e+00 8.49585e-07 4.32956e-07 * 2 -2.232974027997147e+00 -2.232974029210722e+00 1.21358e-09 2.86796e-08 3 -2.815562210056057e+00 -2.815563374156630e+00 1.16410e-06 4.90324e-08 ----------------------------------------------------------------------------------------------------- 9 Mn 1 4.586303274253698e+00 4.586303277468206e+00 3.21451e-09 1.20320e-08 2 1.567025752074581e+00 1.567025751663085e+00 4.11496e-10 5.67497e-09 3 5.338464494333614e+00 5.338464494292637e+00 4.09770e-11 1.23370e-08 ----------------------------------------------------------------------------------------------------- 10 Mn 1 -1.715638635015792e+00 -1.715638629236790e+00 5.77900e-09 8.54452e-09 2 -2.384858225892277e+00 -2.384858227292635e+00 1.40036e-09 9.44444e-09 3 3.659088273445165e+00 3.659088278104616e+00 4.65945e-09 1.94588e-08 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -2.010755082888324e+00 -2.010755084683558e+00 1.79523e-09 1.24132e-08 2 4.702302290945191e-01 4.702302314914392e-01 2.39692e-09 5.57699e-09 3 -8.770858983556526e-01 -8.770858608681908e-01 3.74875e-08 1.09033e-07 * ----------------------------------------------------------------------------------------------------- 12 Mn 1 5.367955828247521e+00 5.367955826152695e+00 2.09483e-09 2.99856e-08 2 -5.085261438388553e+00 -5.085261437363716e+00 1.02484e-09 2.29596e-08 3 -1.343342302973984e+00 -1.343342293236114e+00 9.73787e-09 8.35128e-09 ----------------------------------------------------------------------------------------------------- 13 Mn 1 3.444627671016280e+00 3.444627671849515e+00 8.33235e-10 2.43987e-08 2 2.168453003461865e+00 2.168453003072168e+00 3.89698e-10 7.96384e-09 3 2.344118365972883e+00 2.344118358968729e+00 7.00415e-09 2.32463e-08 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -2.633987665112251e+00 -2.633987665579577e+00 4.67326e-10 4.87253e-10 2 -2.045454372439706e+00 -2.045454372467451e+00 2.77458e-11 1.07096e-08 3 3.636528371095084e+00 3.636528370934490e+00 1.60594e-10 4.90984e-09 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -3.993978031878748e+00 -3.993978025839570e+00 6.03918e-09 1.84909e-08 2 9.036011212928172e-01 9.036011095700547e-01 1.17228e-08 2.30486e-08 3 -6.707837075913394e-01 -6.707837153487051e-01 7.75737e-09 2.84572e-08 ----------------------------------------------------------------------------------------------------- 16 Mn 1 8.245948045144820e-01 8.245948005354440e-01 3.97904e-09 5.38036e-08 2 -4.552699833213329e+00 -4.552699831576819e+00 1.63651e-09 1.85321e-08 3 -2.566076969203189e-01 -2.566076885192317e-01 8.40109e-09 4.27101e-08 ----------------------------------------------------------------------------------------------------- 17 Mn 1 4.652822589761842e+00 4.652822590301128e+00 5.39285e-10 1.53917e-08 2 5.909864291772823e+00 5.909864291812752e+00 3.99289e-11 2.33767e-08 3 -1.719782343643354e+00 -1.719782342821705e+00 8.21649e-10 2.37707e-09 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -2.585345035350152e+00 -2.585345035594228e+00 2.44075e-10 6.56634e-09 2 -2.608652245207296e+00 -2.608652248685340e+00 3.47804e-09 2.37768e-08 3 4.050693262645692e+00 4.050693263693275e+00 1.04758e-09 2.28179e-08 ----------------------------------------------------------------------------------------------------- 19 Mn 1 9.000024591972957e-01 9.000024573515557e-01 1.84574e-09 1.41050e-08 2 6.232130698611303e+00 6.232130701410077e+00 2.79877e-09 6.98676e-09 3 -4.989551896061036e+00 -4.989551893353712e+00 2.70732e-09 1.86034e-08 ----------------------------------------------------------------------------------------------------- 20 Mn 1 5.709526413918210e+00 5.709526414644134e+00 7.25924e-10 1.72717e-08 2 4.065904959116540e-01 4.065904949669270e-01 9.44727e-10 5.53912e-09 3 -5.238331732471439e+00 -5.238331732236428e+00 2.35010e-10 9.56352e-09 ----------------------------------------------------------------------------------------------------- 21 Mn 1 5.557620246993031e-01 5.557620261998919e-01 1.50059e-09 1.06912e-07 * 2 4.845664628458704e+00 4.845664626547993e+00 1.91071e-09 3.00911e-08 3 3.008956182243255e+00 3.008956183493984e+00 1.25073e-09 8.08229e-09 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -2.439676914747773e+00 -2.439676896240641e+00 1.85071e-08 7.82261e-09 2 -9.516726426397520e-01 -9.516726428393841e-01 1.99632e-10 1.35536e-08 3 1.766265775260676e+00 1.766265775784791e+00 5.24115e-10 7.02438e-09 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -4.781737802991501e+00 -4.781737798359588e+00 4.63191e-09 3.00416e-08 2 4.271588589344481e+00 4.271588587052554e+00 2.29193e-09 1.03725e-07 * 3 -3.487902315443157e+00 -3.487902313231609e+00 2.21155e-09 5.60779e-08 ----------------------------------------------------------------------------------------------------- 24 Mn 1 1.428591278540704e+00 1.428591278224843e+00 3.15862e-10 3.54215e-08 2 -2.961423286712643e+00 -2.961423287857996e+00 1.14535e-09 5.82563e-08 3 -6.048151061901335e+00 -6.048151058954421e+00 2.94691e-09 1.64807e-08 ----------------------------------------------------------------------------------------------------- 25 Mn 1 3.117036571863441e+00 3.117036577058359e+00 5.19492e-09 4.72056e-08 2 8.439552858427110e-01 8.439552846884988e-01 1.15421e-09 9.97832e-08 3 2.121617172917830e+00 2.121617164500628e+00 8.41720e-09 5.35356e-08 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -8.923114239802112e-01 -8.923114169512256e-01 7.02899e-09 9.92501e-09 2 -1.607303209671218e+00 -1.607303195507559e+00 1.41637e-08 7.36702e-08 3 9.009229192453426e-01 9.009229015645265e-01 1.76808e-08 3.17774e-08 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -1.750633626300663e+00 -1.750633641349689e+00 1.50490e-08 1.46322e-08 2 1.010790909071063e+00 1.010790902979640e+00 6.09142e-09 1.92866e-08 3 -2.084430440946398e+00 -2.084430440380443e+00 5.65955e-10 2.81381e-09 ----------------------------------------------------------------------------------------------------- 28 Mn 1 3.253079845897227e+00 3.253079843614681e+00 2.28255e-09 1.35863e-08 2 -4.922874454549725e+00 -4.922874452893009e+00 1.65672e-09 2.96039e-08 3 -4.283560284076372e+00 -4.283560271014966e+00 1.30614e-08 4.17028e-08 ----------------------------------------------------------------------------------------------------- 29 Mn 1 3.124882598253999e+00 3.124882597132421e+00 1.12158e-09 4.73768e-09 2 3.241298556852735e+00 3.241298557176725e+00 3.23990e-10 1.38930e-08 3 2.817114448678965e+00 2.817114448477237e+00 2.01728e-10 7.85215e-09 ----------------------------------------------------------------------------------------------------- 30 Mn 1 -6.943621391168762e+00 -6.943621390748594e+00 4.20168e-10 6.19817e-09 2 -6.434688612760418e+00 -6.434688599112701e+00 1.36477e-08 7.80823e-09 3 1.942833498970732e+00 1.942833498883277e+00 8.74543e-11 1.19745e-08 ----------------------------------------------------------------------------------------------------- 31 Mn 1 -5.815062174657113e+00 -5.815062177190810e+00 2.53370e-09 3.20001e-08 2 1.146089061204777e+00 1.146089064956554e+00 3.75178e-09 2.13727e-08 3 -5.037616046640961e+00 -5.037616036469658e+00 1.01713e-08 3.57996e-08 ----------------------------------------------------------------------------------------------------- 32 Mn 1 2.871949780057999e+00 2.871949780320959e+00 2.62960e-10 2.84783e-09 2 -5.692703555099602e+00 -5.692703549916209e+00 5.18339e-09 2.16491e-08 3 -6.227463501176613e+00 -6.227463499890026e+00 1.28659e-09 3.01868e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 8, direction = 3: |F_model - F_numer| error = ----------------------- = 4.13452e-07 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 = Pd | a0 = 3.92114067078 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 9.014928009051125e-01 9.014928012981906e-01 3.93078e-10 6.46557e-09 2 -2.647241987258667e+00 -2.647241987173104e+00 8.55622e-11 2.64629e-09 3 -2.435303437590493e+00 -2.435303437892092e+00 3.01599e-10 3.40515e-09 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -1.125671369685342e+00 -1.125671370286392e+00 6.01050e-10 8.15009e-08 2 3.401085425338687e-01 3.401085318194057e-01 1.07145e-08 8.39211e-08 3 2.121284248422607e+00 2.121284250128199e+00 1.70559e-09 1.12055e-07 * ----------------------------------------------------------------------------------------------------- 3 Pd 1 -2.594637736813386e+00 -2.594637825925888e+00 8.91125e-08 2.47219e-08 2 9.786771753773087e-01 9.786771685985288e-01 6.77878e-09 5.04210e-08 3 -4.596404591790563e+00 -4.596404605289899e+00 1.34993e-08 3.58166e-07 * ----------------------------------------------------------------------------------------------------- 4 Pd 1 1.636404817523447e+00 1.636404816965988e+00 5.57459e-10 3.08827e-09 2 2.549025942798911e+00 2.549025942392051e+00 4.06859e-10 3.26167e-09 3 3.151247487362896e+00 3.151247482129073e+00 5.23382e-09 3.65772e-08 ----------------------------------------------------------------------------------------------------- 5 Pd 1 1.403795735588601e+00 1.403795736462278e+00 8.73677e-10 3.63199e-09 2 8.187868604969568e-01 8.187868595185954e-01 9.78361e-10 4.09074e-09 3 2.177801769934163e+00 2.177801770086534e+00 1.52371e-10 1.45442e-08 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -2.401112752347906e+00 -2.401112745148240e+00 7.19967e-09 1.16726e-08 2 -4.966082459231145e-01 -4.966082457466880e-01 1.76426e-10 5.42781e-09 3 1.958491777603102e+00 1.958491777609338e+00 6.23568e-12 1.93340e-09 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -5.838611011975589e-01 -5.838611021477123e-01 9.50153e-10 1.13966e-08 2 1.252608685481199e+00 1.252608685035274e+00 4.45925e-10 5.50034e-09 3 -1.531800527550027e+00 -1.531800526815805e+00 7.34222e-10 4.87608e-08 ----------------------------------------------------------------------------------------------------- 8 Pd 1 2.034862498348545e+00 2.034862498619006e+00 2.70461e-10 1.12537e-08 2 -3.198069867877957e+00 -3.198069864673691e+00 3.20427e-09 1.32108e-08 3 -2.263629808918995e+00 -2.263629808805579e+00 1.13416e-10 9.38881e-09 ----------------------------------------------------------------------------------------------------- 9 Pd 1 2.194383524579619e+00 2.194383528163604e+00 3.58398e-09 1.50313e-08 2 -7.497553363331967e+00 -7.497553363293449e+00 3.85176e-11 1.98955e-09 3 -8.626561756410315e+00 -8.626561757389076e+00 9.78762e-10 1.11993e-08 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -8.774846998439257e-01 -8.774846981884035e-01 1.65552e-09 4.02175e-09 2 -1.718524982830117e+00 -1.718524990812909e+00 7.98279e-09 2.04588e-08 3 1.390311646869943e+00 1.390311642218002e+00 4.65194e-09 1.20520e-08 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -4.798429911898090e+00 -4.798429909013472e+00 2.88462e-09 6.96413e-09 2 2.999937621337186e+00 2.999937619028993e+00 2.30819e-09 2.67790e-08 3 -3.792440392729861e+00 -3.792440390267431e+00 2.46243e-09 7.36186e-09 ----------------------------------------------------------------------------------------------------- 12 Pd 1 1.637690025072583e+00 1.637690025728527e+00 6.55944e-10 9.96591e-09 2 7.501005121690300e+00 7.501005122657068e+00 9.66768e-10 8.31788e-09 3 8.643523555230532e+00 8.643523555236861e+00 6.32916e-12 7.00820e-09 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -3.956011051156809e-01 -3.956011088089177e-01 3.69324e-09 2.31064e-08 2 -8.145377738977011e-01 -8.145377746861419e-01 7.88441e-10 4.39919e-09 3 1.264242575698797e+00 1.264242577748877e+00 2.05008e-09 3.98560e-09 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -1.421957321427226e-01 -1.421957312267616e-01 9.15961e-10 3.41928e-07 * 2 -6.647434428641136e-01 -6.647434415041850e-01 1.35993e-09 6.38932e-09 3 4.094436604896377e-01 4.094436639543849e-01 3.46475e-09 1.61932e-08 ----------------------------------------------------------------------------------------------------- 15 Pd 1 6.218789025008099e-01 6.218789017303046e-01 7.70505e-10 5.26068e-08 2 1.701683241291687e+00 1.701683234954756e+00 6.33693e-09 1.38761e-08 3 -1.820601743602218e+00 -1.820601730983938e+00 1.26183e-08 7.14305e-09 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -1.015678045657210e+00 -1.015678044967256e+00 6.89954e-10 9.06572e-09 2 -1.183882338823563e-01 -1.183882460563766e-01 1.21740e-08 1.65708e-08 3 1.330211782741795e+00 1.330211778310786e+00 4.43101e-09 1.23158e-08 ----------------------------------------------------------------------------------------------------- 17 Pd 1 4.479731870808566e-01 4.479731874981121e-01 4.17255e-10 4.16459e-11 2 1.145987203644268e+00 1.145987203049203e+00 5.95066e-10 4.66972e-08 3 8.308673438731513e-01 8.308673441153753e-01 2.42224e-10 3.03026e-09 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.566463042767986e+00 -1.566463041804204e+00 9.63782e-10 2.17329e-08 2 1.796711852130037e+00 1.796711836607503e+00 1.55225e-08 6.54841e-08 3 5.185202821798568e-01 5.185202917029998e-01 9.52314e-09 1.63964e-08 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -1.719512216716675e-01 -1.719512229867471e-01 1.31508e-09 7.54735e-09 2 1.168924810277756e+00 1.168924808891300e+00 1.38646e-09 1.78597e-08 3 -1.419446814383171e+00 -1.419446816288550e+00 1.90538e-09 3.86785e-09 ----------------------------------------------------------------------------------------------------- 20 Pd 1 9.463997186521041e-01 9.463997165925226e-01 2.05958e-09 1.19318e-08 2 -8.050672147615808e-01 -8.050672151417901e-01 3.80209e-10 8.38098e-09 3 -9.227409877314512e-01 -9.227410755539109e-01 8.78225e-08 3.65650e-08 ----------------------------------------------------------------------------------------------------- 21 Pd 1 3.713615784363318e+00 3.713615785319747e+00 9.56429e-10 1.15357e-08 2 -2.403803160871817e-01 -2.403803138557018e-01 2.23148e-09 4.06100e-08 3 3.868802482379503e+00 3.868802482395131e+00 1.56279e-11 3.00590e-07 * ----------------------------------------------------------------------------------------------------- 22 Pd 1 -7.246516552562805e-01 -7.246516560197003e-01 7.63420e-10 6.96569e-09 2 -1.228043192961221e+00 -1.228043194017658e+00 1.05644e-09 5.24021e-08 3 2.734361438832638e+00 2.734361437507992e+00 1.32465e-09 1.97950e-08 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -1.121800920840754e+00 -1.121800919022739e+00 1.81802e-09 3.01620e-08 2 1.286536950200132e+00 1.286536952738424e+00 2.53829e-09 9.56981e-09 3 -1.474933426124150e+00 -1.474933435195558e+00 9.07141e-09 1.95786e-07 * ----------------------------------------------------------------------------------------------------- 24 Pd 1 4.033648414185320e-01 4.033648428401130e-01 1.42158e-09 5.69074e-08 2 -2.973602866908222e+00 -2.973602865772595e+00 1.13563e-09 3.45432e-09 3 -1.006560949725152e+00 -1.006560948768764e+00 9.56387e-10 1.01361e-08 ----------------------------------------------------------------------------------------------------- 25 Pd 1 8.406746741710753e-01 8.406746722385753e-01 1.93250e-09 1.03859e-08 2 5.955525670245747e-01 5.955525650126497e-01 2.01192e-09 8.83063e-09 3 1.147266993599214e+00 1.147266996456204e+00 2.85699e-09 4.92696e-08 ----------------------------------------------------------------------------------------------------- 26 Pd 1 4.181642628653541e-01 4.181642756334768e-01 1.27681e-08 3.12178e-08 2 -2.799992695985821e+00 -2.799992656792840e+00 3.91930e-08 9.72559e-09 3 -7.039233469658108e-01 -7.039233383781989e-01 8.58761e-09 8.97254e-09 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -2.285733841507927e+00 -2.285733841023132e+00 4.84794e-10 6.52393e-09 2 9.719978681987985e-01 9.719978641599163e-01 4.03888e-09 2.43135e-08 3 -1.064695394308069e+00 -1.064695386731748e+00 7.57632e-09 3.67478e-08 ----------------------------------------------------------------------------------------------------- 28 Pd 1 1.391979701614580e-01 1.391979725992525e-01 2.43779e-09 3.63691e-09 2 -9.522406805600682e-01 -9.522406806207477e-01 6.06796e-11 3.46478e-08 3 -6.904671383211380e-03 -6.904673107275164e-03 1.72406e-09 5.27679e-09 ----------------------------------------------------------------------------------------------------- 29 Pd 1 2.979303458257845e+00 2.979303456445237e+00 1.81261e-09 2.61506e-08 2 1.069131607544656e+00 1.069131607404752e+00 1.39903e-10 3.04149e-08 3 1.738078489396360e+00 1.738078494992407e+00 5.59605e-09 8.67702e-09 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -5.559270493499620e-01 -5.559270502005669e-01 8.50605e-10 5.43886e-09 2 -1.736384730115749e+00 -1.736384729414840e+00 7.00910e-10 7.71219e-08 3 -1.996111826557627e-01 -1.996111813363659e-01 1.31940e-09 1.03650e-08 ----------------------------------------------------------------------------------------------------- 31 Pd 1 8.870866010133398e-01 8.870865650717504e-01 3.59416e-08 5.02446e-08 2 6.785401372436903e-01 6.785401914187347e-01 5.41750e-08 5.41751e-08 3 -1.673217421094882e+00 -1.673217295229402e+00 1.25865e-07 2.05402e-08 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -8.450886164062050e-01 -8.450886194516819e-01 3.04548e-09 5.42141e-09 2 1.036163407974522e+00 1.036163410145530e+00 2.17101e-09 5.79267e-09 3 2.543209183499323e-01 2.543209182895444e-01 6.03879e-11 8.50390e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 2.49695e-07 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 = Al Mn Pd | a0 = 3.61350338482 | (Configuration in file "config-AlMnPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 2.223263830157937e-01 2.223263843472898e-01 1.33150e-09 4.29131e-09 2 -2.243456260078284e+00 -2.243456265186608e+00 5.10832e-09 1.64630e-08 3 -1.644928741045684e+00 -1.644928741282955e+00 2.37272e-10 2.12138e-08 ----------------------------------------------------------------------------------------------------- 2 Pd 1 1.789924527446652e+00 1.789924527215570e+00 2.31082e-10 2.39976e-09 2 1.367727081594071e+00 1.367727083568647e+00 1.97458e-09 3.15972e-09 3 -3.878070906116541e+00 -3.878070906779655e+00 6.63114e-10 2.28478e-08 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.083340241567342e+00 1.083340239261395e+00 2.30595e-09 2.78315e-09 2 -2.773904881549312e-01 -2.773904889378391e-01 7.82908e-10 2.52744e-08 3 -6.870178054859215e-01 -6.870178050362657e-01 4.49656e-10 6.73231e-09 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -4.086288781225988e+00 -4.086288779104598e+00 2.12139e-09 2.71108e-08 2 4.546953148890782e+00 4.546953146802813e+00 2.08797e-09 1.42240e-07 * 3 4.496999195310742e+00 4.496999174301855e+00 2.10089e-08 8.04846e-09 ----------------------------------------------------------------------------------------------------- 5 Mn 1 6.552154411138213e+00 6.552154419709658e+00 8.57144e-09 1.15177e-08 2 -1.655984204058531e+00 -1.655984231724074e+00 2.76655e-08 2.50275e-08 3 -2.158218147026220e+00 -2.158218164070729e+00 1.70445e-08 7.66096e-09 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -4.845875008475298e+00 -4.845874999511400e+00 8.96390e-09 1.88733e-08 2 -1.480427893546484e+00 -1.480427901094758e+00 7.54827e-09 1.28059e-08 3 3.440556489156697e+00 3.440556492944927e+00 3.78823e-09 1.69283e-08 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -1.751905068056344e+00 -1.751905071647171e+00 3.59083e-09 1.35386e-08 2 1.518488829677044e+00 1.518488829221249e+00 4.55795e-10 1.94610e-08 3 -3.433969602596841e+00 -3.433969602917317e+00 3.20476e-10 1.94953e-08 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -3.588108281442958e+00 -3.588108279264295e+00 2.17866e-09 1.96706e-09 2 3.980724846473961e+00 3.980724849691493e+00 3.21753e-09 5.14452e-09 3 2.619436201139820e+00 2.619436197913316e+00 3.22650e-09 9.16241e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 9.624045983971086e-01 9.624045958297871e-01 2.56732e-09 1.45717e-08 2 -1.525201457590538e+00 -1.525201466103069e+00 8.51253e-09 9.05955e-09 3 2.115921613633354e-01 2.115921605851056e-01 7.78230e-10 5.81512e-09 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -1.681692672107307e+00 -1.681692671940499e+00 1.66809e-10 6.41448e-07 * 2 1.209638751421071e+00 1.209638755805015e+00 4.38394e-09 3.37349e-08 3 -4.249614926533830e+00 -4.249614929981592e+00 3.44776e-09 2.51807e-08 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -3.622362532208382e+00 -3.622362530873311e+00 1.33507e-09 8.79613e-09 2 -5.318425703704337e+00 -5.318425703686654e+00 1.76827e-11 1.14032e-08 3 -1.125494132833002e+00 -1.125494131440546e+00 1.39246e-09 1.44343e-08 ----------------------------------------------------------------------------------------------------- 12 Al 1 3.609902877296013e-01 3.609902899818641e-01 2.25226e-09 2.29782e-09 2 2.112355599240107e-01 2.112355604567596e-01 5.32749e-10 1.59940e-08 3 1.506850482845585e+00 1.506850471886092e+00 1.09595e-08 1.64772e-08 ----------------------------------------------------------------------------------------------------- 13 Mn 1 4.233646286377614e+00 4.233646290513154e+00 4.13554e-09 2.37532e-08 2 -1.952631408626849e+00 -1.952631405222943e+00 3.40391e-09 1.22219e-08 3 1.585161792575484e+00 1.585161778263458e+00 1.43120e-08 3.13873e-08 ----------------------------------------------------------------------------------------------------- 14 Al 1 -8.480479238410789e-01 -8.480479257160154e-01 1.87494e-09 2.20885e-08 2 -1.621168864081453e+00 -1.621168863368276e+00 7.13177e-10 2.05873e-08 3 1.099966976374853e+00 1.099966975636112e+00 7.38740e-10 8.66212e-09 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -1.050103497798098e+00 -1.050103505160720e+00 7.36262e-09 5.17956e-07 * 2 7.489978209293385e-01 7.489978043947347e-01 1.65346e-08 2.41559e-08 3 -2.152179634472851e+00 -2.152179707477947e+00 7.30051e-08 2.91342e-07 * ----------------------------------------------------------------------------------------------------- 16 Pd 1 5.627893552209991e+00 5.627893547110661e+00 5.09933e-09 1.93707e-08 2 3.103482260460113e+00 3.103482260113007e+00 3.47105e-10 3.15505e-08 3 -2.370411663393246e+00 -2.370411663799716e+00 4.06470e-10 7.99408e-09 ----------------------------------------------------------------------------------------------------- 17 Mn 1 7.390517344958844e-02 7.390517689540485e-02 3.44582e-09 6.61679e-09 2 1.245625971740548e+00 1.245625979611464e+00 7.87092e-09 6.14018e-08 3 4.569723254530548e+00 4.569723254644300e+00 1.13752e-10 4.77620e-09 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.075779943039942e+00 -1.075779942205968e+00 8.33974e-10 1.76990e-08 2 -7.429537032366373e-02 -7.429537083272078e-02 5.09057e-10 6.31267e-09 3 -1.249698879702087e+00 -1.249698877801828e+00 1.90026e-09 1.41899e-08 ----------------------------------------------------------------------------------------------------- 19 Al 1 -1.793506830633666e+00 -1.793506835648220e+00 5.01455e-09 1.87308e-08 2 1.362833924546275e+00 1.362833924853340e+00 3.07064e-10 1.28974e-08 3 2.628513615261215e-01 2.628513588360415e-01 2.69008e-09 1.39219e-08 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -4.413611514312013e-01 -4.413611508413716e-01 5.89830e-10 4.36704e-09 2 -3.178992377420261e+00 -3.178992376284403e+00 1.13586e-09 2.75121e-09 3 -2.843510577064337e+00 -2.843510576199269e+00 8.65068e-10 1.66471e-08 ----------------------------------------------------------------------------------------------------- 21 Pd 1 1.152476096721005e+00 1.152476096736753e+00 1.57481e-11 1.41057e-08 2 -4.474515876721088e+00 -4.474515885758679e+00 9.03759e-09 2.41589e-08 3 -1.435850714549278e+00 -1.435850718093119e+00 3.54384e-09 4.35060e-08 ----------------------------------------------------------------------------------------------------- 22 Mn 1 1.473411444516273e+00 1.473411443556853e+00 9.59420e-10 7.75202e-09 2 1.445129918720040e+00 1.445129919385226e+00 6.65186e-10 3.17619e-09 3 1.468096570330099e+00 1.468096569712375e+00 6.17725e-10 1.09527e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 5.009127819301513e-01 5.009127691927654e-01 1.27374e-08 2.67362e-08 2 -6.623106717077107e-01 -6.623106682548356e-01 3.45288e-09 1.67234e-08 3 1.063877597199850e+00 1.063877594686890e+00 2.51296e-09 7.90481e-09 ----------------------------------------------------------------------------------------------------- 24 Mn 1 2.946054213734364e+00 2.946054210548884e+00 3.18548e-09 5.17404e-08 2 9.111744966826136e-01 9.111750989400288e-01 6.02257e-07 2.93626e-07 * 3 -6.861953500721470e-01 -6.861953505334062e-01 4.61259e-10 1.75314e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -7.111123738329808e-01 -7.111123826371730e-01 8.80419e-09 2.57076e-08 2 -1.526881636684940e+00 -1.526881637288335e+00 6.03395e-10 5.19492e-08 3 -2.352102070265998e+00 -2.352102070225639e+00 4.03593e-11 2.92531e-09 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -3.178970059604817e+00 -3.178970059688022e+00 8.32046e-11 4.31817e-09 2 3.659653603901985e+00 3.659653603444903e+00 4.57081e-10 1.74901e-08 3 3.171029985668648e+00 3.171029984598539e+00 1.07011e-09 9.29406e-09 ----------------------------------------------------------------------------------------------------- 27 Pd 1 2.165445898034311e+00 2.165445898556681e+00 5.22369e-10 3.32213e-08 2 -1.658680132590906e+00 -1.658680129649835e+00 2.94107e-09 1.79374e-08 3 4.269596850436246e+00 4.269596851183181e+00 7.46935e-10 1.01942e-08 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.629803804640356e-01 -9.629803808334865e-01 3.69451e-10 2.59736e-09 2 2.039026009942671e+00 2.039026010438660e+00 4.95989e-10 4.04691e-09 3 1.436075912193952e-01 1.436075951081568e-01 3.88876e-09 1.67136e-08 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.997958067508849e+00 -2.997958064040870e+00 3.46798e-09 1.87161e-08 2 3.706601153288591e-01 3.706601164063826e-01 1.07752e-09 4.97332e-09 3 -3.265176482837629e+00 -3.265176480131096e+00 2.70653e-09 5.94164e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 1.492995385387393e+00 1.492995381384321e+00 4.00307e-09 5.62882e-09 2 8.681804860161496e-02 8.681804367580315e-02 4.92581e-09 9.95708e-09 3 1.012619766878234e+00 1.012619766399944e+00 4.78290e-10 4.16780e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 2.558066579904155e+00 2.558066577254235e+00 2.64992e-09 7.89385e-09 2 -2.001140283166575e+00 -2.001140282337274e+00 8.29302e-10 3.21797e-09 3 1.697689910363857e+00 1.697689911688485e+00 1.32463e-09 2.90883e-09 ----------------------------------------------------------------------------------------------------- 32 Mn 1 -5.598952898885983e-01 -5.598952792231178e-01 1.06655e-08 8.59643e-09 2 1.843332239621537e+00 1.843331555646794e+00 6.83975e-07 6.56789e-08 3 9.127834470761124e-01 9.127835392918358e-01 9.22157e-08 3.23442e-08 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 3.71054e-07 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.33360e-07 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 9.33360e-07 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.