!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 4.210700035095215 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.005053993229632e-01 3.005053979385586e-01 1.38440e-09 1.47281e-09 2 1.846485253006543e-01 1.846485256302014e-01 3.29547e-10 1.75072e-09 3 1.876394726790303e-01 1.876394702011016e-01 2.47793e-09 2.79885e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -3.917806958617941e-01 -3.917806963314882e-01 4.69694e-10 2.76866e-09 2 5.848911396006289e-01 5.848911401251065e-01 5.24478e-10 3.56105e-09 3 2.254975542883973e-01 2.254975578622798e-01 3.57388e-09 4.83009e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 -9.284835060886693e-03 -9.284834621954067e-03 4.38933e-10 5.43835e-09 2 1.911209682406089e-01 1.911209688456258e-01 6.05017e-10 6.60108e-10 3 5.723479806775903e-03 5.723480006463848e-03 1.99688e-10 5.91202e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 2.991107310288422e-01 2.991107311117519e-01 8.29097e-11 2.39737e-09 2 4.782283445165399e-02 4.782283476491393e-02 3.13260e-10 2.07286e-09 3 2.534572180941491e-01 2.534572161793887e-01 1.91476e-09 4.14396e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 4.453689238412671e-01 4.453689227678869e-01 1.07338e-09 9.65153e-10 2 -1.727003233708633e-01 -1.727003236414096e-01 2.70546e-10 1.72177e-09 3 2.635798954299327e-01 2.635798941721973e-01 1.25774e-09 1.44734e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -2.920061299678898e-01 -2.920061289624221e-01 1.00547e-09 5.06758e-10 2 1.773021289616652e-01 1.773021324109821e-01 3.44932e-09 2.27316e-08 3 2.589547002129129e-01 2.589547002434600e-01 3.05471e-11 2.65027e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.752517662728001e-01 1.752517650299263e-01 1.24287e-09 1.73897e-09 2 -9.302018684661689e-01 -9.302018653165149e-01 3.14965e-09 2.00850e-09 3 -1.212036535292719e+00 -1.212036535372415e+00 7.96958e-11 2.36135e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -9.276399204485882e-01 -9.276399220887950e-01 1.64021e-09 1.25693e-08 2 -3.802479140610660e-01 -3.802479130177663e-01 1.04330e-09 9.06931e-09 3 1.469220358007677e-01 1.469220335786021e-01 2.22217e-09 3.15340e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.582588299326483e-01 -1.582588299257895e-01 6.85879e-12 1.44109e-09 2 -9.481040041280454e-01 -9.481040041871097e-01 5.90643e-11 1.48929e-07 * 3 -7.590151364550090e-01 -7.590151367287298e-01 2.73721e-10 2.56963e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.361744314534598e-01 -1.361744312083266e-01 2.45133e-10 3.86243e-09 2 3.850006280671341e-01 3.850006274086556e-01 6.58478e-10 1.00357e-08 3 -3.600996040156025e-01 -3.600996032023384e-01 8.13264e-10 2.53493e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 6.978375231447344e-01 6.978375242645486e-01 1.11981e-09 6.89018e-09 2 -7.550189095197350e-01 -7.550189089424878e-01 5.77247e-10 2.07216e-09 3 -7.642728831935684e-02 -7.642727783479000e-02 1.04846e-08 1.19892e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -4.370592465874101e-02 -4.370592471315179e-02 5.44108e-11 2.62856e-09 2 8.923230693663529e-01 8.923230712252421e-01 1.85889e-09 4.90725e-09 3 3.997959896920377e-01 3.997959899709475e-01 2.78910e-10 1.10262e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -2.984507531234924e-01 -2.984507537835687e-01 6.60076e-10 1.10481e-08 2 -5.086890203043102e-01 -5.086890167429564e-01 3.56135e-09 2.24138e-08 3 -1.183183013922596e+00 -1.183183012603508e+00 1.31909e-09 6.50500e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -2.511887136453087e-01 -2.511884988788766e-01 2.14766e-07 1.50654e-08 2 -2.847666659211104e-01 -2.847666657174355e-01 2.03675e-10 3.72937e-09 3 2.951260585570529e-01 2.951259792060810e-01 7.93510e-08 1.16862e-07 * ----------------------------------------------------------------------------------------------------- 15 Al 1 1.117852543349584e+00 1.117852543514871e+00 1.65288e-10 1.63876e-09 2 2.877491588591623e-01 2.877494894633642e-01 3.30604e-07 8.33667e-08 * 3 5.251978339044537e-01 5.251975485183505e-01 2.85386e-07 7.42294e-08 * ----------------------------------------------------------------------------------------------------- 16 Al 1 3.749177133339692e-01 3.749174772726636e-01 2.36061e-07 1.04538e-08 2 7.172217761056003e-01 7.172217767264595e-01 6.20859e-10 1.61580e-08 3 6.153637157037996e-01 6.153639159147168e-01 2.00211e-07 9.66469e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.042394564242747e-01 2.042394581073158e-01 1.68304e-09 3.52462e-09 2 2.367372999277356e-01 2.367373014984115e-01 1.57068e-09 2.21723e-09 3 -1.525747110828194e-01 -1.525747159833622e-01 4.90054e-09 1.67688e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.081643892216090e-01 2.081643881842617e-01 1.03735e-09 5.01529e-09 2 2.896779465558652e-01 2.896779484043029e-01 1.84844e-09 2.60024e-08 3 -1.319248842300849e-01 -1.319248868151274e-01 2.58504e-09 5.54883e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.208355027849394e-01 2.208355028150014e-01 3.00620e-11 3.16988e-09 2 2.182160778517638e-01 2.182160797339141e-01 1.88215e-09 1.66428e-08 3 -1.381432918686839e-01 -1.381432918439797e-01 2.47042e-11 1.68117e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 2.758066960463738e-01 2.758066952513519e-01 7.95022e-10 2.26996e-09 2 1.573207752188935e-01 1.573207748311961e-01 3.87697e-10 4.41869e-10 3 -2.739807692557503e-01 -2.739807692529293e-01 2.82102e-12 6.27930e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -7.377287190504764e-01 -7.377287177182708e-01 1.33221e-09 7.74657e-09 2 -3.806855514863116e-02 -3.806855226914006e-02 2.87949e-09 1.09654e-08 3 3.776314191311867e-01 3.776314207144290e-01 1.58324e-09 6.83706e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.516656226792463e-01 2.516656224046881e-01 2.74558e-10 5.61187e-09 2 1.233293444159512e+00 1.233293478440318e+00 3.42808e-08 7.06708e-08 * 3 9.727963958113448e-01 9.727963953265509e-01 4.84794e-10 2.81190e-08 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.667876071400324e-01 -3.667876068445519e-01 2.95481e-10 1.93614e-09 2 2.652526883869000e-01 2.652526885829682e-01 1.96068e-10 1.66708e-09 3 -2.628929144815927e-01 -2.628929148865682e-01 4.04975e-10 2.86698e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.713639295202521e-02 -2.713639259579897e-02 3.56226e-10 1.23103e-08 2 9.877873190836722e-02 9.877873396226609e-02 2.05390e-09 7.15876e-09 3 -3.099969597209791e-01 -3.099969554499831e-01 4.27100e-09 6.42661e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -6.933404553239539e-01 -6.933404552457766e-01 7.81774e-11 3.28611e-09 2 -5.737146384932362e-01 -5.737146342145594e-01 4.27868e-09 2.00648e-08 3 1.021769213253011e+00 1.021769212669879e+00 5.83132e-10 4.11108e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 2.268825245074690e-02 2.268825174604354e-02 7.04703e-10 5.91517e-09 2 4.072681270851021e-01 4.072681285445575e-01 1.45946e-09 3.65570e-09 3 -2.788866571939587e-01 -2.788866571200687e-01 7.38900e-11 5.35451e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.480359716676689e-01 5.480359713832949e-01 2.84374e-10 1.58841e-08 2 -1.301008675090488e+00 -1.301008676609029e+00 1.51854e-09 1.62530e-09 3 6.818950258304018e-02 6.818951072637811e-02 8.14334e-09 3.07324e-08 ----------------------------------------------------------------------------------------------------- 28 Al 1 -4.638737215821060e-01 -4.638737214124146e-01 1.69691e-10 8.56624e-09 2 3.823593947371945e-01 3.823593959382415e-01 1.20105e-09 8.01980e-09 3 -2.962111529737076e-01 -2.962111533045454e-01 3.30838e-10 3.37687e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.637970877584020e-01 -2.637970868959384e-01 8.62464e-10 1.47678e-08 2 -4.459898083778825e-01 -4.459898089710543e-01 5.93172e-10 1.35716e-09 3 1.383636011609065e-01 1.383636015509563e-01 3.90050e-10 1.03434e-08 ----------------------------------------------------------------------------------------------------- 30 Al 1 -2.299922087702024e-01 -2.299922078284757e-01 9.41727e-10 8.95505e-10 2 9.790255523648272e-02 9.790255510860858e-02 1.27874e-10 9.18332e-10 3 -4.545090445221919e-01 -4.545090609527946e-01 1.64306e-08 4.04234e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -1.561807718175889e-02 -1.561808036882572e-02 3.18707e-09 1.71744e-08 2 -6.089060928982957e-01 -6.089060940466514e-01 1.14836e-09 3.11088e-09 3 2.376702785256029e-01 2.376702792271566e-01 7.01554e-10 4.88725e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.644840123427475e-01 1.644840111765749e-01 1.16617e-09 1.54877e-10 2 9.252920575855916e-02 9.252920389972394e-02 1.85884e-09 8.01729e-09 3 -1.037964012993510e-01 -1.037964060637658e-01 4.76441e-09 7.36541e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 8.55001e-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 = 3.474475860595703 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 3.620984087281888e+00 3.620984086855182e+00 4.26706e-10 5.20067e-08 2 4.241321749581974e+00 4.241321752273488e+00 2.69151e-09 2.60243e-08 3 5.647827496364620e+00 5.647827497401732e+00 1.03711e-09 1.81357e-08 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -2.361648566422550e+00 -2.361647605241043e+00 9.61182e-07 2.01280e-07 * 2 -3.644960171145972e+00 -3.644960168125951e+00 3.02002e-09 2.39594e-08 3 2.461583234314573e+00 2.461582917244753e+00 3.17070e-07 4.13497e-07 * ----------------------------------------------------------------------------------------------------- 3 Mn 1 -3.604763002960742e+00 -3.604763002804872e+00 1.55870e-10 4.08532e-09 2 2.554302832416662e+00 2.554302838355618e+00 5.93896e-09 1.06186e-08 3 -2.085877204191526e+00 -2.085877198947411e+00 5.24411e-09 1.25260e-08 ----------------------------------------------------------------------------------------------------- 4 Mn 1 4.277629479351886e+00 4.277629480353905e+00 1.00202e-09 5.40904e-09 2 -3.894408639188545e+00 -3.894408652975631e+00 1.37871e-08 5.50491e-08 3 -1.805542078258120e+00 -1.805542065619135e+00 1.26390e-08 1.65973e-08 ----------------------------------------------------------------------------------------------------- 5 Mn 1 1.904644878839962e+00 1.904644877029527e+00 1.81044e-09 1.08593e-08 2 6.124821506573548e+00 6.124821507848089e+00 1.27454e-09 6.24772e-09 3 4.718219975477386e+00 4.718219976265516e+00 7.88130e-10 1.06724e-08 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -4.987989702624987e+00 -4.987989702156647e+00 4.68340e-10 1.47472e-08 2 -2.126259928222667e+00 -2.126259927157075e+00 1.06559e-09 9.09284e-09 3 6.186007403186411e+00 6.186007401141195e+00 2.04522e-09 6.02039e-09 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -5.886566102344928e+00 -5.886566105502209e+00 3.15728e-09 2.33526e-08 2 5.208465931562634e+00 5.208465934694203e+00 3.13157e-09 3.51640e-08 3 -1.628650153444549e+00 -1.628650159656931e+00 6.21238e-09 1.00573e-08 ----------------------------------------------------------------------------------------------------- 8 Mn 1 2.763321572748779e+00 2.763320738797528e+00 8.33951e-07 4.02671e-07 * 2 -2.232974027997139e+00 -2.232974024364013e+00 3.63313e-09 4.70863e-08 3 -2.815562210056069e+00 -2.815563368523985e+00 1.15847e-06 3.34688e-08 ----------------------------------------------------------------------------------------------------- 9 Mn 1 4.586303274253693e+00 4.586303275291200e+00 1.03751e-09 3.85269e-09 2 1.567025752074588e+00 1.567025751673238e+00 4.01350e-10 3.23599e-09 3 5.338464494333601e+00 5.338464494481300e+00 1.47700e-10 4.17509e-08 ----------------------------------------------------------------------------------------------------- 10 Mn 1 -1.715638635015792e+00 -1.715638633721519e+00 1.29427e-09 2.77996e-08 2 -2.384858225892258e+00 -2.384858222397798e+00 3.49446e-09 3.51555e-08 3 3.659088273445144e+00 3.659088270788216e+00 2.65693e-09 8.02936e-09 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -2.010755082888319e+00 -2.010755193661855e+00 1.10774e-07 4.76736e-08 2 4.702302290945082e-01 4.702302280177619e-01 1.07675e-09 2.77249e-08 3 -8.770858983556398e-01 -8.770858843081270e-01 1.40475e-08 5.24325e-08 ----------------------------------------------------------------------------------------------------- 12 Mn 1 5.367955828247519e+00 5.367955833973015e+00 5.72550e-09 2.06006e-08 2 -5.085261438388559e+00 -5.085261460901282e+00 2.25127e-08 9.15347e-09 3 -1.343342302973987e+00 -1.343342304725111e+00 1.75112e-09 6.67084e-09 ----------------------------------------------------------------------------------------------------- 13 Mn 1 3.444627671016259e+00 3.444627670668493e+00 3.47766e-10 1.04743e-08 2 2.168453003461833e+00 2.168453002600854e+00 8.60978e-10 3.63990e-09 3 2.344118365972892e+00 2.344118362709082e+00 3.26381e-09 4.16925e-08 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -2.633987665112241e+00 -2.633987666099620e+00 9.87379e-10 4.35595e-09 2 -2.045454372439706e+00 -2.045454370966587e+00 1.47312e-09 1.21352e-08 3 3.636528371095075e+00 3.636528372567153e+00 1.47208e-09 1.04942e-08 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -3.993978031878759e+00 -3.993978038420286e+00 6.54153e-09 2.76485e-08 2 9.036011212928204e-01 9.036011638288640e-01 4.25360e-08 8.78816e-08 3 -6.707837075913166e-01 -6.707837033060500e-01 4.28527e-09 2.07673e-08 ----------------------------------------------------------------------------------------------------- 16 Mn 1 8.245948045144907e-01 8.245948029405561e-01 1.57393e-09 5.97128e-08 2 -4.552699833213325e+00 -4.552699820072749e+00 1.31406e-08 4.70133e-08 3 -2.566076969203165e-01 -2.566076841439038e-01 1.27764e-08 1.39497e-08 ----------------------------------------------------------------------------------------------------- 17 Mn 1 4.652822589761836e+00 4.652822589030083e+00 7.31753e-10 7.71017e-09 2 5.909864291772827e+00 5.909864295330257e+00 3.55743e-09 1.50032e-08 3 -1.719782343643366e+00 -1.719782343572172e+00 7.11942e-11 6.43216e-09 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -2.585345035350160e+00 -2.585345035873618e+00 5.23458e-10 1.67616e-09 2 -2.608652245207280e+00 -2.608652226084411e+00 1.91229e-08 7.87271e-08 3 4.050693262645698e+00 4.050693261896772e+00 7.48926e-10 2.80068e-08 ----------------------------------------------------------------------------------------------------- 19 Mn 1 9.000024591972864e-01 9.000024724307152e-01 1.32334e-08 2.62742e-08 2 6.232130698611297e+00 6.232130703420665e+00 4.80937e-09 1.95232e-08 3 -4.989551896061028e+00 -4.989551902433322e+00 6.37229e-09 4.57265e-08 ----------------------------------------------------------------------------------------------------- 20 Mn 1 5.709526413918209e+00 5.709526419603454e+00 5.68524e-09 1.54015e-08 2 4.065904959116437e-01 4.065904940979025e-01 1.81374e-09 7.55333e-09 3 -5.238331732471437e+00 -5.238331734811466e+00 2.34003e-09 2.28030e-08 ----------------------------------------------------------------------------------------------------- 21 Mn 1 5.557620246993025e-01 5.557620246773431e-01 2.19593e-11 2.07815e-09 2 4.845664628458708e+00 4.845664628296845e+00 1.61863e-10 1.03999e-09 3 3.008956182243246e+00 3.008956181995584e+00 2.47662e-10 1.27339e-08 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -2.439676914747781e+00 -2.439676889197895e+00 2.55499e-08 5.64502e-09 2 -9.516726426397464e-01 -9.516726544504858e-01 1.18107e-08 1.65631e-08 3 1.766265775260677e+00 1.766265786622804e+00 1.13621e-08 2.76821e-08 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -4.781737802991490e+00 -4.781737805111753e+00 2.12026e-09 2.23051e-07 * 2 4.271588589344489e+00 4.271588590060851e+00 7.16362e-10 5.71799e-09 3 -3.487902315443160e+00 -3.487902310238039e+00 5.20512e-09 2.56283e-08 ----------------------------------------------------------------------------------------------------- 24 Mn 1 1.428591278540717e+00 1.428591278164535e+00 3.76182e-10 1.22073e-08 2 -2.961423286712635e+00 -2.961423292709597e+00 5.99696e-09 2.81412e-08 3 -6.048151061901313e+00 -6.048151054021961e+00 7.87935e-09 3.53464e-08 ----------------------------------------------------------------------------------------------------- 25 Mn 1 3.117036571863443e+00 3.117036590123014e+00 1.82596e-08 3.69750e-08 2 8.439552858427053e-01 8.439552854584044e-01 3.84301e-10 4.30599e-09 3 2.121617172917835e+00 2.121617194905172e+00 2.19873e-08 3.72063e-08 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -8.923114239802090e-01 -8.923114177692654e-01 6.21094e-09 4.85369e-09 2 -1.607303209671206e+00 -1.607303209310381e+00 3.60825e-10 4.12755e-08 3 9.009229192453515e-01 9.009229203145702e-01 1.06922e-09 1.78786e-08 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -1.750633626300667e+00 -1.750633652501986e+00 2.62013e-08 1.43683e-08 2 1.010790909071074e+00 1.010790909395747e+00 3.24673e-10 1.61864e-08 3 -2.084430440946403e+00 -2.084430442594785e+00 1.64838e-09 1.56450e-08 ----------------------------------------------------------------------------------------------------- 28 Mn 1 3.253079845897229e+00 3.253079847536041e+00 1.63881e-09 3.56014e-08 2 -4.922874454549722e+00 -4.922874470871768e+00 1.63220e-08 4.36402e-08 3 -4.283560284076366e+00 -4.283560271765263e+00 1.23111e-08 2.06199e-08 ----------------------------------------------------------------------------------------------------- 29 Mn 1 3.124882598254009e+00 3.124882599926247e+00 1.67224e-09 1.62075e-09 2 3.241298556852736e+00 3.241298556851017e+00 1.71907e-12 1.34206e-08 3 2.817114448678957e+00 2.817114448936715e+00 2.57758e-10 1.30084e-08 ----------------------------------------------------------------------------------------------------- 30 Mn 1 -6.943621391168764e+00 -6.943621389898386e+00 1.27038e-09 7.97243e-09 2 -6.434688612760423e+00 -6.434688596212153e+00 1.65483e-08 1.09736e-08 3 1.942833498970720e+00 1.942833499422641e+00 4.51921e-10 1.74227e-08 ----------------------------------------------------------------------------------------------------- 31 Mn 1 -5.815062174657109e+00 -5.815062170145217e+00 4.51189e-09 2.55658e-08 2 1.146089061204759e+00 1.146089066398104e+00 5.19335e-09 3.36762e-08 3 -5.037616046640961e+00 -5.037616054929540e+00 8.28858e-09 1.07758e-08 ----------------------------------------------------------------------------------------------------- 32 Mn 1 2.871949780057979e+00 2.871949775820880e+00 4.23710e-09 1.06454e-08 2 -5.692703555099611e+00 -5.692703550772786e+00 4.32683e-09 6.71256e-09 3 -6.227463501176618e+00 -6.227463506910317e+00 5.73370e-09 1.77742e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 8, direction = 3: |F_model - F_numer| error = ----------------------- = 4.11452e-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 = 3.921140670776367 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 9.014928009051146e-01 9.014928020854539e-01 1.18034e-09 1.04353e-09 2 -2.647241987258704e+00 -2.647241986478180e+00 7.80525e-10 2.55231e-09 3 -2.435303437590530e+00 -2.435303437152620e+00 4.37910e-10 1.29704e-08 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -1.125671369685362e+00 -1.125671381984667e+00 1.22993e-08 1.85430e-08 2 3.401085425338811e-01 3.401085368406060e-01 5.69328e-09 1.80142e-08 3 2.121284248422591e+00 2.121284239112252e+00 9.31034e-09 6.49857e-09 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -2.594637736813387e+00 -2.594637805265701e+00 6.84523e-08 3.11899e-07 * 2 9.786771753772994e-01 9.786771849692703e-01 9.59197e-09 2.54572e-08 3 -4.596404591790575e+00 -4.596404590397616e+00 1.39296e-09 7.17601e-08 ----------------------------------------------------------------------------------------------------- 4 Pd 1 1.636404817523443e+00 1.636404818173292e+00 6.49849e-10 5.22775e-09 2 2.549025942798932e+00 2.549025942943072e+00 1.44140e-10 4.70666e-09 3 3.151247487362933e+00 3.151247576469266e+00 8.91063e-08 2.91748e-07 * ----------------------------------------------------------------------------------------------------- 5 Pd 1 1.403795735588611e+00 1.403795735319052e+00 2.69559e-10 1.05233e-08 2 8.187868604969392e-01 8.187868600068197e-01 4.90120e-10 1.93494e-09 3 2.177801769934158e+00 2.177801767997112e+00 1.93705e-09 1.11285e-08 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -2.401112752347896e+00 -2.401112777807394e+00 2.54595e-08 6.97830e-08 2 -4.966082459231159e-01 -4.966082460673384e-01 1.44223e-10 7.38175e-09 3 1.958491777603098e+00 1.958491778547311e+00 9.44213e-10 2.41478e-09 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -5.838611011975304e-01 -5.838610962432350e-01 4.95430e-09 8.35659e-09 2 1.252608685481195e+00 1.252608686105716e+00 6.24521e-10 7.55061e-09 3 -1.531800527550042e+00 -1.531800526579622e+00 9.70420e-10 8.07262e-09 ----------------------------------------------------------------------------------------------------- 8 Pd 1 2.034862498348626e+00 2.034862497472035e+00 8.76591e-10 1.58419e-08 2 -3.198069867878001e+00 -3.198069867893380e+00 1.53793e-11 6.85275e-09 3 -2.263629808918992e+00 -2.263629818913020e+00 9.99403e-09 1.56721e-08 ----------------------------------------------------------------------------------------------------- 9 Pd 1 2.194383524579619e+00 2.194383528970634e+00 4.39101e-09 9.06609e-09 2 -7.497553363331819e+00 -7.497553363509354e+00 1.77535e-10 7.02186e-09 3 -8.626561756410133e+00 -8.626561747548257e+00 8.86188e-09 1.97088e-08 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -8.774846998439120e-01 -8.774846995435045e-01 3.00407e-10 8.92173e-09 2 -1.718524982830117e+00 -1.718524988730323e+00 5.90021e-09 2.04429e-08 3 1.390311646869963e+00 1.390311646658869e+00 2.11094e-10 3.01863e-08 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -4.798429911898165e+00 -4.798429920820844e+00 8.92268e-09 4.85656e-08 2 2.999937621337236e+00 2.999937570880143e+00 5.04571e-08 3.28415e-08 3 -3.792440392729910e+00 -3.792440389620812e+00 3.10910e-09 1.26060e-08 ----------------------------------------------------------------------------------------------------- 12 Pd 1 1.637690025072586e+00 1.637690020649062e+00 4.42352e-09 1.93171e-07 * 2 7.501005121690152e+00 7.501005124794794e+00 3.10464e-09 1.22692e-08 3 8.643523555230345e+00 8.643523556077231e+00 8.46885e-10 2.49135e-09 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -3.956011051156860e-01 -3.956011075502409e-01 2.43455e-09 1.13258e-08 2 -8.145377738976988e-01 -8.145377711815411e-01 2.71616e-09 6.28292e-09 3 1.264242575698788e+00 1.264242571703248e+00 3.99554e-09 8.39026e-09 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -1.421957321427349e-01 -1.421957335341863e-01 1.39145e-09 1.75075e-08 2 -6.647434428641049e-01 -6.647434457144770e-01 2.85037e-09 4.81294e-09 3 4.094436604896465e-01 4.094436620267572e-01 1.53711e-09 1.17411e-08 ----------------------------------------------------------------------------------------------------- 15 Pd 1 6.218789025007949e-01 6.218788992156012e-01 3.28519e-09 4.83768e-08 2 1.701683241291692e+00 1.701683235030554e+00 6.26114e-09 5.67622e-08 3 -1.820601743602218e+00 -1.820601748898580e+00 5.29636e-09 1.62663e-08 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -1.015678045657202e+00 -1.015678045913293e+00 2.56091e-10 2.48391e-09 2 -1.183882338823677e-01 -1.183882334920818e-01 3.90286e-10 1.39811e-07 * 3 1.330211782741773e+00 1.330211793283223e+00 1.05415e-08 1.19662e-08 ----------------------------------------------------------------------------------------------------- 17 Pd 1 4.479731870808398e-01 4.479731904305916e-01 3.34975e-09 7.62272e-09 2 1.145987203644258e+00 1.145987203582837e+00 6.14206e-11 8.02826e-09 3 8.308673438731530e-01 8.308673440405551e-01 1.67402e-10 2.70152e-08 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.566463042767998e+00 -1.566463041200351e+00 1.56765e-09 1.03559e-08 2 1.796711852130020e+00 1.796711853518013e+00 1.38799e-09 2.12073e-08 3 5.185202821798711e-01 5.185202844413950e-01 2.26152e-09 1.65073e-08 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -1.719512216716620e-01 -1.719512214792317e-01 1.92430e-10 1.21572e-08 2 1.168924810277750e+00 1.168924814172847e+00 3.89510e-09 9.63021e-09 3 -1.419446814383157e+00 -1.419446813809544e+00 5.73614e-10 8.68402e-09 ----------------------------------------------------------------------------------------------------- 20 Pd 1 9.463997186520878e-01 9.463997167806539e-01 1.87143e-09 1.71699e-08 2 -8.050672147615858e-01 -8.050672155166174e-01 7.55032e-10 9.33849e-09 3 -9.227409877314394e-01 -9.227410733380021e-01 8.56066e-08 1.70793e-08 ----------------------------------------------------------------------------------------------------- 21 Pd 1 3.713615784363285e+00 3.713615780623908e+00 3.73938e-09 1.74777e-09 2 -2.403803160871634e-01 -2.403803583651812e-01 4.22780e-08 5.98172e-08 3 3.868802482379512e+00 3.868802486329380e+00 3.94987e-09 3.23252e-09 ----------------------------------------------------------------------------------------------------- 22 Pd 1 -7.246516552562884e-01 -7.246516551164770e-01 1.39811e-10 9.80398e-09 2 -1.228043192961226e+00 -1.228043191978284e+00 9.82943e-10 1.62541e-08 3 2.734361438832629e+00 2.734361440142390e+00 1.30976e-09 8.14326e-09 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -1.121800920840762e+00 -1.121800906727557e+00 1.41132e-08 1.44130e-08 2 1.286536950200135e+00 1.286536941507315e+00 8.69282e-09 7.37314e-09 3 -1.474933426124156e+00 -1.474933424022211e+00 2.10195e-09 2.37405e-08 ----------------------------------------------------------------------------------------------------- 24 Pd 1 4.033648414185775e-01 4.033648410839427e-01 3.34635e-10 1.92720e-08 2 -2.973602866908212e+00 -2.973602866492369e+00 4.15844e-10 3.17121e-08 3 -1.006560949725119e+00 -1.006560943546447e+00 6.17867e-09 1.09453e-08 ----------------------------------------------------------------------------------------------------- 25 Pd 1 8.406746741710717e-01 8.406746763136385e-01 2.14257e-09 1.94799e-08 2 5.955525670245747e-01 5.955525701133636e-01 3.08879e-09 8.99399e-09 3 1.147266993599211e+00 1.147266999975988e+00 6.37678e-09 3.68406e-08 ----------------------------------------------------------------------------------------------------- 26 Pd 1 4.181642628653288e-01 4.181641740830876e-01 8.87822e-08 2.64626e-08 2 -2.799992695985823e+00 -2.799992664862640e+00 3.11232e-08 3.03905e-08 3 -7.039233469657717e-01 -7.039233821279305e-01 3.51622e-08 1.80163e-08 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -2.285733841507918e+00 -2.285733842140695e+00 6.32776e-10 8.26704e-09 2 9.719978681988354e-01 9.719978625833170e-01 5.61552e-09 8.43812e-08 * 3 -1.064695394308050e+00 -1.064695381929660e+00 1.23784e-08 2.52225e-08 ----------------------------------------------------------------------------------------------------- 28 Pd 1 1.391979701614897e-01 1.391979707146471e-01 5.53157e-10 9.23709e-09 2 -9.522406805600655e-01 -9.522406800198289e-01 5.40237e-10 4.52927e-09 3 -6.904671383258365e-03 -6.904671869940458e-03 4.86682e-10 7.61845e-08 ----------------------------------------------------------------------------------------------------- 29 Pd 1 2.979303458257893e+00 2.979303448887463e+00 9.37043e-09 5.00855e-08 2 1.069131607544699e+00 1.069131607591446e+00 4.67468e-11 1.02999e-08 3 1.738078489396399e+00 1.738078490026155e+00 6.29755e-10 2.06357e-09 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -5.559270493499799e-01 -5.559270505352730e-01 1.18529e-09 2.31477e-09 2 -1.736384730115747e+00 -1.736384738337333e+00 8.22159e-09 1.10588e-08 3 -1.996111826557536e-01 -1.996111767678522e-01 5.88790e-09 1.02820e-08 ----------------------------------------------------------------------------------------------------- 31 Pd 1 8.870866010133140e-01 8.870865918352566e-01 9.17806e-09 9.18650e-08 * 2 6.785401372436710e-01 6.785401713885779e-01 3.41449e-08 1.59649e-06 * 3 -1.673217421094873e+00 -1.673217303326366e+00 1.17769e-07 2.88169e-08 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -8.450886164062019e-01 -8.450886157311919e-01 6.75010e-10 2.55056e-09 2 1.036163407974485e+00 1.036163406946591e+00 1.02789e-09 1.68415e-08 3 2.543209183498989e-01 2.543209174597608e-01 8.90138e-10 6.62840e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 26, direction = 1: |F_model - F_numer| error = ----------------------- = 2.12314e-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 = 3.7738452668469713 | (Configuration in file "config-AlMnPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 2.197793685244504e-01 2.197793665108514e-01 2.01360e-09 1.56061e-07 * 2 6.754677850557287e-01 6.754677891641174e-01 4.10839e-09 8.81960e-09 3 7.310230464434130e-01 7.310230458571958e-01 5.86217e-10 7.49733e-08 ----------------------------------------------------------------------------------------------------- 2 Pd 1 1.323138018674926e+00 1.323138016773001e+00 1.90192e-09 1.85646e-08 2 -6.285762183426543e+00 -6.285762167290733e+00 1.61358e-08 2.48826e-08 3 -4.270485250781090e+00 -4.270485236779543e+00 1.40015e-08 2.38489e-08 ----------------------------------------------------------------------------------------------------- 3 Pd 1 1.233314256198984e+00 1.233314258092484e+00 1.89350e-09 1.20916e-08 2 -8.406002491766358e-01 -8.406002499375150e-01 7.60879e-10 3.73464e-08 3 -6.849794639228506e-01 -6.849794515686363e-01 1.23542e-08 1.56059e-08 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -1.712393141303557e+00 -1.712393141753072e+00 4.49515e-10 1.51712e-09 2 -1.428241305227085e+00 -1.428241309030163e+00 3.80308e-09 3.64231e-07 * 3 9.215408420745608e-01 9.215408332372190e-01 8.83734e-09 6.61576e-08 ----------------------------------------------------------------------------------------------------- 5 Mn 1 1.251736846931924e+00 1.251736848890641e+00 1.95872e-09 5.11871e-09 2 8.191258112717658e-01 8.191258068700358e-01 4.40173e-09 2.91862e-08 3 1.364780202237965e+00 1.364780202564178e+00 3.26213e-10 1.07604e-07 * ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.157592576942212e-01 -8.157592562319340e-01 1.46229e-09 6.68618e-09 2 3.825184433523844e-01 3.825184430316632e-01 3.20721e-10 2.57501e-09 3 -1.450357453238978e+00 -1.450357453515870e+00 2.76892e-10 8.99557e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.865439224278707e+00 2.865439207738152e+00 1.65406e-08 1.45857e-08 2 -1.362760907135860e+00 -1.362760888610149e+00 1.85257e-08 4.77405e-09 3 1.232583576659212e-01 1.232583683978950e-01 1.07320e-08 4.73118e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -4.465654108765695e+00 -4.465654128361070e+00 1.95954e-08 3.49832e-08 2 3.096242771218266e+00 3.096242646977641e+00 1.24241e-07 5.11860e-07 * 3 -3.346282289733246e-01 -3.346287103753067e-01 4.81402e-07 1.39115e-06 * ----------------------------------------------------------------------------------------------------- 9 Mn 1 -3.271952496576362e+00 -3.271952495326865e+00 1.24950e-09 1.22641e-08 2 -4.138593107932271e-01 -4.138592996160562e-01 1.11772e-08 3.85233e-08 3 -1.829407887130980e+00 -1.829407883929752e+00 3.20123e-09 8.88546e-09 ----------------------------------------------------------------------------------------------------- 10 Pd 1 3.256569853481688e+00 3.256569849820689e+00 3.66100e-09 1.12836e-08 2 2.165991288917334e+00 2.165991289229932e+00 3.12598e-10 1.26516e-08 3 -1.718825884526790e+00 -1.718825883053726e+00 1.47306e-09 1.84039e-08 ----------------------------------------------------------------------------------------------------- 11 Pd 1 2.660527478036399e+00 2.660527477566687e+00 4.69711e-10 2.89285e-09 2 2.565036587073013e+00 2.565036586737275e+00 3.35738e-10 2.63719e-09 3 7.183410736858468e+00 7.183410736409575e+00 4.48893e-10 7.16361e-09 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -1.936121477848015e+00 -1.936121487847572e+00 9.99956e-09 2.45758e-09 2 1.127565729294976e+00 1.127565737828044e+00 8.53307e-09 1.77263e-08 3 2.663306924357955e+00 2.663306922548858e+00 1.80910e-09 2.94754e-09 ----------------------------------------------------------------------------------------------------- 13 Mn 1 3.041467436847289e+00 3.041467435091757e+00 1.75553e-09 2.52183e-08 2 1.335035004547167e+00 1.335033688733045e+00 1.31581e-06 1.02153e-07 * 3 -8.904243267382506e-01 -8.904233782452616e-01 9.48493e-07 1.05612e-07 * ----------------------------------------------------------------------------------------------------- 14 Pd 1 -1.360807066432744e+00 -1.360807061597606e+00 4.83514e-09 3.15085e-08 2 -1.961321012069321e+00 -1.961321011908004e+00 1.61317e-10 6.03832e-09 3 9.139854117872617e-01 9.139854155986589e-01 3.81140e-09 2.50748e-08 ----------------------------------------------------------------------------------------------------- 15 Al 1 -5.834501987036607e-02 -5.834501945273924e-02 4.17627e-10 4.95731e-08 2 1.284422062585066e+00 1.284422065871052e+00 3.28599e-09 4.07889e-08 3 7.252602216411463e-01 7.252602212478390e-01 3.93307e-10 2.59155e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 1.178797450470985e+00 1.178797444587622e+00 5.88336e-09 1.52723e-08 2 8.340224503749177e-01 8.340224262316840e-01 2.41432e-08 4.21460e-09 3 -2.929785675715218e+00 -2.929785684365911e+00 8.65069e-09 8.97143e-09 ----------------------------------------------------------------------------------------------------- 17 Mn 1 9.193291524529733e-01 9.193291573484974e-01 4.89552e-09 6.45018e-09 2 4.860569510284370e+00 4.860569511734768e+00 1.45040e-09 6.89745e-09 3 2.827017112181315e+00 2.827017111654599e+00 5.26716e-10 1.57436e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 -2.684571288898562e+00 -2.684571291148349e+00 2.24979e-09 3.39866e-09 2 6.866980246152180e-01 6.866980246066156e-01 8.60245e-12 4.67494e-09 3 -1.864865752367371e+00 -1.864865752244663e+00 1.22708e-10 4.98423e-09 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -8.707884859378224e-01 -8.707884757427559e-01 1.01951e-08 5.67512e-09 2 -1.067500042835793e+00 -1.067500016763088e+00 2.60727e-08 1.42160e-08 3 4.705696582888793e-02 4.705697094848530e-02 5.11960e-09 1.75032e-08 ----------------------------------------------------------------------------------------------------- 20 Mn 1 2.791873455066730e+00 2.791873454772947e+00 2.93784e-10 8.36956e-09 2 -7.635879220058992e-01 -7.635879199652751e-01 2.04062e-09 2.48616e-09 3 -6.309479981123394e+00 -6.309479979595189e+00 1.52820e-09 1.49416e-07 * ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.721146700528126e-01 -9.721146702237146e-01 1.70902e-10 1.33939e-09 2 1.944033021581366e-01 1.944033038844912e-01 1.72635e-09 6.79773e-09 3 1.788581030328755e+00 1.788581028037624e+00 2.29113e-09 3.42781e-09 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -1.703458030720043e+00 -1.703458031968188e+00 1.24815e-09 2.32117e-07 * 2 4.528141877201186e-03 4.528141113814025e-03 7.63387e-10 7.27500e-09 3 7.075906286906329e-01 7.075906288875065e-01 1.96874e-10 6.73124e-09 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -1.452494160088139e+00 -1.452494159079339e+00 1.00880e-09 3.19068e-09 2 4.589959258833081e-01 4.589959326053737e-01 6.72207e-09 1.47993e-08 3 -1.406875294674329e+00 -1.406875291722879e+00 2.95145e-09 5.42497e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 4.022139697192697e+00 4.022139696591574e+00 6.01123e-10 8.06834e-09 2 1.260535904589715e+00 1.260535907258543e+00 2.66883e-09 7.35871e-08 3 1.371251696560217e+00 1.371251695436962e+00 1.12326e-09 1.49543e-08 ----------------------------------------------------------------------------------------------------- 25 Mn 1 -3.713857154890485e-01 -3.713857237460224e-01 8.25697e-09 1.45342e-07 * 2 6.290462531530254e-01 6.290462683551200e-01 1.52021e-08 2.59335e-08 3 4.388833821427716e+00 4.388833830178671e+00 8.75095e-09 3.02952e-08 ----------------------------------------------------------------------------------------------------- 26 Al 1 -2.339201293320067e+00 -2.339201293468767e+00 1.48701e-10 2.10989e-08 2 -6.669077820561140e-01 -6.669077788634092e-01 3.19270e-09 2.36145e-09 3 1.320889376082357e+00 1.320889371508960e+00 4.57340e-09 1.23549e-08 ----------------------------------------------------------------------------------------------------- 27 Al 1 -6.866091495881396e-01 -6.866091485465138e-01 1.04163e-09 7.33910e-10 2 1.703397597929398e-01 1.703397609741891e-01 1.18125e-09 5.75872e-09 3 1.904262177151465e-01 1.904262161826145e-01 1.53253e-09 2.47597e-09 ----------------------------------------------------------------------------------------------------- 28 Mn 1 1.753013215694450e+00 1.753013215650385e+00 4.40648e-11 3.76661e-09 2 -2.219142540225602e+00 -2.219142541323528e+00 1.09793e-09 2.41649e-09 3 -2.589128112786824e+00 -2.589128111292075e+00 1.49475e-09 6.38208e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 8.295154799563071e-01 8.295154823615124e-01 2.40521e-09 5.16218e-09 2 -2.789542276736167e+00 -2.789542301555685e+00 2.48195e-08 1.03955e-08 3 1.725361210292232e+00 1.725361211062979e+00 7.70747e-10 3.56195e-09 ----------------------------------------------------------------------------------------------------- 30 Mn 1 -8.561859291429064e-01 -8.561859287010667e-01 4.41840e-10 2.00816e-08 2 -2.019708637316468e+00 -2.019708644243706e+00 6.92724e-09 1.96840e-08 3 8.364355700581143e-01 8.364355708659640e-01 8.07850e-10 1.47992e-08 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -1.318436197574645e+00 -1.318436198976993e+00 1.40235e-09 1.79740e-08 2 -1.869851868656431e-01 -1.869851860568005e-01 8.08843e-10 4.05919e-09 3 -2.496185232712076e+00 -2.496185205966638e+00 2.67454e-08 5.92443e-09 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -4.703634445053666e-01 -4.703634442596367e-01 2.45730e-10 8.00550e-09 2 -5.446254001741713e-01 -5.446254054578419e-01 5.28367e-09 1.59442e-08 3 -1.054580827540586e+00 -1.054580826967334e+00 5.73252e-10 4.37589e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 22, direction = 2: |F_model - F_numer| error = ----------------------- = 1.68587e-07 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.55001e-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 8.55001e-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.