!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 Supported species : Ag H 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 = Ag | a0 = 4.089974403381348 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 2.764532244482740e-01 2.764532244270788e-01 2.11952e-11 3.31279e-10 2 -1.164507267475702e-03 -1.164507301158272e-03 3.36826e-11 1.17179e-10 3 -3.130240870496082e-01 -3.130240870582994e-01 8.69121e-12 2.03698e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.250087407723856e-01 -4.250087406914160e-01 8.09696e-11 1.59172e-10 2 4.103535290682090e-01 4.103535290745589e-01 6.34987e-12 2.88943e-10 3 7.018447932061354e-01 7.018447931848768e-01 2.12586e-11 2.60489e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 2.538972723705165e+00 2.538972723718886e+00 1.37206e-11 4.06870e-11 2 2.072220603358862e-01 2.072220603991327e-01 6.32464e-11 1.71309e-10 3 -1.947687620216827e+00 -1.947687620209663e+00 7.16360e-12 4.84639e-11 ----------------------------------------------------------------------------------------------------- 4 Ag 1 5.376757374762904e-01 5.376757375192970e-01 4.30066e-11 2.09439e-10 2 5.594822299816987e-01 5.594822300302612e-01 4.85625e-11 4.48865e-10 3 5.501983528481194e-01 5.501983528542919e-01 6.17251e-12 3.12527e-07 * ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.750330639301233e-01 1.750330639220613e-01 8.06200e-12 9.17725e-11 2 2.492198729658675e-01 2.492198729683137e-01 2.44627e-12 1.25472e-10 3 5.878281405628543e-01 5.878281405798135e-01 1.69592e-11 3.38568e-10 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.984490643234272e-01 -6.984490643454633e-01 2.20360e-11 9.31019e-11 2 4.671720209501206e-01 4.671720209409406e-01 9.17993e-12 2.24978e-08 * 3 4.613388389703841e-01 4.613388389825062e-01 1.21221e-11 5.89505e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.131176241804163e-01 5.131176241576133e-01 2.28030e-11 1.01193e-10 2 -2.247079029862965e+00 -2.247079029880718e+00 1.77529e-11 1.52897e-10 3 -2.487775278338660e+00 -2.487775278308863e+00 2.97971e-11 3.19127e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.694352240526593e+00 -1.694352240461382e+00 6.52109e-11 1.88892e-10 2 -1.335089360880712e+00 -1.335089360928692e+00 4.79801e-11 2.34315e-10 3 -6.867936680840214e-01 -6.867936680949468e-01 1.09254e-11 2.88146e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.182268132467718e+00 -1.182268132459569e+00 8.14904e-12 7.50779e-11 2 -2.261078041149876e+00 -2.261078041095298e+00 5.45786e-11 1.63228e-06 * 3 -2.335034068007362e+00 -2.335034068002807e+00 4.55458e-12 7.07363e-11 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.248376995241792e-01 -6.248376995272044e-01 3.02514e-12 2.51117e-11 2 1.850269686297002e+00 1.850269686262836e+00 3.41662e-11 7.96541e-11 3 -1.676920663191719e+00 -1.676920663093907e+00 9.78115e-11 1.20482e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 1.621089783003034e-01 1.621089781617652e-01 1.38538e-10 2.25968e-10 2 -1.916332179936362e+00 -1.916332179928721e+00 7.64100e-12 9.09275e-11 3 2.216200151613333e+00 2.216200151673605e+00 6.02722e-11 1.60057e-09 ----------------------------------------------------------------------------------------------------- 12 Ag 1 3.473467749214416e-02 3.473467751235532e-02 2.02112e-11 1.50925e-10 2 1.655483020738728e+00 1.655483020701700e+00 3.70279e-11 6.05124e-10 3 1.404496608534595e+00 1.404496608540858e+00 6.26343e-12 2.73151e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -9.524376535095119e-01 -9.524376534674862e-01 4.20257e-11 7.99446e-10 2 -2.272727256113471e+00 -2.272727256109355e+00 4.11582e-12 6.61768e-10 3 -3.083509177682830e+00 -3.083509177686224e+00 3.39417e-12 2.96021e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.436091555442020e-01 2.436091555237282e-01 2.04737e-11 4.16454e-11 2 8.127292626900513e-01 8.127292626954356e-01 5.38425e-12 1.74053e-10 3 -2.070217459756223e-01 -2.070217459770768e-01 1.45450e-12 2.49414e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.919807381608004e+00 2.919807381625796e+00 1.77924e-11 1.43887e-10 2 -2.635051054645476e-01 -2.635051054244928e-01 4.00548e-11 2.76314e-10 3 1.773189918693001e+00 1.773189918728542e+00 3.55416e-11 7.58396e-11 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.200779202114131e+00 1.200779202130342e+00 1.62106e-11 4.50995e-11 2 2.245304191472571e+00 2.245304191507671e+00 3.50999e-11 2.03144e-10 3 1.549748974121517e+00 1.549748974099812e+00 2.17049e-11 2.99615e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.987964774519998e+00 -1.987964774542667e+00 2.26685e-11 1.79360e-08 * 2 4.948662180482312e-02 4.948662180213739e-02 2.68573e-12 7.79001e-11 3 2.146473982115261e+00 2.146473982097660e+00 1.76015e-11 7.04192e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 7.705881566773274e-01 7.705881566873569e-01 1.00295e-11 1.25277e-09 2 7.829158565733912e-01 7.829158565731980e-01 1.93290e-13 1.03209e-10 3 2.665560757474715e-01 2.665560757359405e-01 1.15310e-11 5.81436e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 1.353033103667114e-01 1.353033103673622e-01 6.50785e-13 7.56709e-10 2 6.861916008933050e-01 6.861916008961997e-01 2.89468e-12 1.36102e-10 3 -7.214758920401575e-01 -7.214758919638964e-01 7.62611e-11 1.63459e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 7.415855243425045e-01 7.415855243291771e-01 1.33273e-11 4.18592e-11 2 1.374298770539233e-01 1.374298770413770e-01 1.25463e-11 1.95229e-10 3 -7.462948800827979e-01 -7.462948800780489e-01 4.74898e-12 1.01529e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.195680646698355e+00 -1.195680646697411e+00 9.44356e-13 2.61249e-10 2 2.790405795531386e-01 2.790405795291538e-01 2.39848e-11 1.27860e-10 3 9.223575525771726e-01 9.223575525906051e-01 1.34326e-11 6.20730e-11 ----------------------------------------------------------------------------------------------------- 22 Ag 1 3.053033439135797e-01 3.053033439470885e-01 3.35088e-11 3.70636e-10 2 2.207231245050357e+00 2.207231245030129e+00 2.02274e-11 1.84883e-11 3 2.377239781420806e+00 2.377239781399862e+00 2.09441e-11 1.93084e-10 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -6.082438214607494e-01 -6.082438214653084e-01 4.55902e-12 2.25214e-11 2 5.061433857723232e-01 5.061433857749219e-01 2.59870e-12 1.68420e-10 3 -5.442098502117988e-01 -5.442098502371860e-01 2.53872e-11 1.56033e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 9.230403098123565e-03 9.230403041011935e-03 5.71116e-11 2.23582e-10 2 1.185961475082664e-01 1.185961473273166e-01 1.80950e-10 1.32156e-10 3 -8.180479832305222e-01 -8.180479832249760e-01 5.54623e-12 6.00647e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -7.941992236637294e-01 -7.941992235069427e-01 1.56787e-10 3.22069e-10 2 -8.591019956541858e-01 -8.591019958083064e-01 1.54121e-10 1.12527e-09 3 -2.827579965672558e-01 -2.827579965722154e-01 4.95964e-12 6.74333e-09 * ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.077478973035205e+00 -1.077478973244272e+00 2.09067e-10 7.06296e-10 2 1.733736023759810e+00 1.733736023688759e+00 7.10507e-11 6.01393e-10 3 -2.083371030220248e+00 -2.083371030226408e+00 6.16041e-12 3.41716e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.306750049027767e+00 1.306750049000926e+00 2.68416e-11 9.63514e-10 2 -3.772039477284533e+00 -3.772039477315210e+00 3.06777e-11 1.35363e-10 3 1.649986963447154e+00 1.649986963400406e+00 4.67482e-11 3.75433e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.138051648947074e+00 -1.138051648944500e+00 2.57439e-12 1.35345e-09 2 1.146106633892023e+00 1.146106634202450e+00 3.10427e-10 2.66839e-09 * 3 -1.838651911010353e-01 -1.838651911703741e-01 6.93388e-11 1.76985e-09 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.743398701246028e-01 -2.743398701506703e-01 2.60675e-11 3.47362e-10 2 -8.518202666654530e-01 -8.518202666762287e-01 1.07757e-11 7.92979e-11 3 9.852415823408990e-01 9.852415823511964e-01 1.02974e-11 6.03970e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -5.668152230614447e-01 -5.668152230762575e-01 1.48128e-11 7.53134e-11 2 -3.607428892660787e-02 -3.607428904052720e-02 1.13919e-10 7.54354e-10 3 -5.184817919938310e-01 -5.184817918607384e-01 1.33093e-10 2.41572e-10 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.952876107952586e-01 1.952876106325938e-01 1.62665e-10 4.83311e-10 2 -1.135201534039854e+00 -1.135201533963963e+00 7.58917e-11 4.95436e-10 3 1.096148461551018e-01 1.096148461530639e-01 2.03783e-12 5.75798e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.153787545614647e+00 1.153787545471132e+00 1.43515e-10 6.09904e-10 2 8.470991968845489e-01 8.470991969734418e-01 8.88929e-11 2.47139e-09 * 3 9.339543616404915e-01 9.339543616891721e-01 4.86806e-11 1.21494e-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 = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 2.89243e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = H | a0 = 3.2536659240722656 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.662840999517608e-02 -1.662840998167232e-02 1.35038e-11 2.82156e-10 2 -5.248222219383964e-01 -5.248222219486760e-01 1.02796e-11 4.20418e-11 3 -5.704324275296020e-01 -5.704324275021423e-01 2.74597e-11 2.97448e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 -7.518940314345771e-01 -7.518940314413257e-01 6.74860e-12 1.22144e-10 2 9.522579656678544e-01 9.522579656669924e-01 8.61977e-13 1.63372e-10 3 -8.132931829211605e-01 -8.132931828158079e-01 1.05353e-10 3.06893e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -6.694038557422420e-01 -6.694038557284723e-01 1.37698e-11 1.05984e-10 2 -1.168560688528128e+00 -1.168560688550479e+00 2.23512e-11 1.69567e-10 3 6.459243887610091e-01 6.459243887712517e-01 1.02426e-11 1.41537e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 -2.897657183838239e-01 -2.897657183659731e-01 1.78508e-11 9.01083e-09 * 2 6.838422411252916e-01 6.838422411065713e-01 1.87202e-11 5.68620e-09 * 3 7.284145134109078e-01 7.284145134257756e-01 1.48678e-11 2.77330e-09 * ----------------------------------------------------------------------------------------------------- 5 H 1 -1.242063672617093e+00 -1.242063672620287e+00 3.19411e-12 3.29065e-10 2 -8.445937514864532e-01 -8.445937514978343e-01 1.13811e-11 2.86963e-10 3 -8.792009405792829e-01 -8.792009405733783e-01 5.90461e-12 3.66397e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 5.626288027189290e-01 5.626288027031809e-01 1.57481e-11 1.07860e-10 2 1.850323763037723e+00 1.850323763042169e+00 4.44600e-12 1.18994e-11 3 -1.560911393548528e+00 -1.560911393555641e+00 7.11298e-12 4.99230e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 8.358533845054217e-01 8.358533844949063e-01 1.05154e-11 2.51522e-11 2 -1.262812280155025e+00 -1.262812280151075e+00 3.94995e-12 1.15140e-10 3 2.425948703881496e+00 2.425948703859591e+00 2.19056e-11 4.01893e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.267154276164141e+00 -1.267154276153170e+00 1.09708e-11 1.42339e-10 2 2.717164737836804e+00 2.717164737831147e+00 5.65725e-12 1.09771e-10 3 -2.597580579439785e+00 -2.597580579448214e+00 8.42881e-12 4.64786e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 -8.706720351587016e-01 -8.706720351549907e-01 3.71092e-12 2.14551e-10 2 -1.319579375394228e+00 -1.319579375395293e+00 1.06493e-12 1.32820e-10 3 -3.361628445573433e-01 -3.361628445550420e-01 2.30127e-12 1.28445e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 2.768829932297040e+00 2.768829932297450e+00 4.09894e-13 3.91500e-11 2 4.740416605050561e-01 4.740416605155993e-01 1.05432e-11 8.13175e-11 3 -2.046838068344734e+00 -2.046838068317459e+00 2.72751e-11 1.23090e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 1.276152423576573e+00 1.276152423558142e+00 1.84304e-11 8.11775e-11 2 -5.637875466930787e-01 -5.637875466942939e-01 1.21514e-12 2.80205e-10 3 7.721081135758759e-01 7.721081135600971e-01 1.57788e-11 5.88295e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 -1.772045179436439e+00 -1.772045179477415e+00 4.09766e-11 4.40254e-11 2 1.080510103386259e+00 1.080510103377791e+00 8.46834e-12 1.30142e-10 3 2.653802021166488e+00 2.653802021196314e+00 2.98259e-11 5.31303e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 -5.679243794393438e-01 -5.679243794490693e-01 9.72544e-12 2.54024e-10 2 -1.021985357068661e-01 -1.021985356941423e-01 1.27238e-11 1.61226e-11 3 -1.345384079098539e+00 -1.345384079116435e+00 1.78961e-11 8.07563e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 8.074045272075634e-01 8.074045272087824e-01 1.21902e-12 4.85989e-11 2 -1.186024521884606e-01 -1.186024521938068e-01 5.34624e-12 8.09643e-11 3 -7.112145241654371e-01 -7.112145241663064e-01 8.69305e-13 3.38299e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 2.120284773213039e+00 2.120284773211943e+00 1.09557e-12 5.88289e-11 2 9.857288542682706e-01 9.857288542962921e-01 2.80215e-11 5.58333e-09 * 3 6.613294502125172e-01 6.613294501745929e-01 3.79243e-11 1.49810e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.686605349321595e+00 -1.686605349326361e+00 4.76530e-12 3.33047e-10 2 3.266491360472580e-01 3.266491360241988e-01 2.30593e-11 1.04093e-10 3 1.503353336665250e+00 1.503353336687914e+00 2.26641e-11 2.30001e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 -5.858527227935264e-01 -5.858527227756587e-01 1.78677e-11 8.24727e-11 2 -1.154869676102513e+00 -1.154869676110588e+00 8.07487e-12 2.81317e-10 3 -1.828129041756315e-01 -1.828129041779819e-01 2.35040e-12 6.07963e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 2.633291974094260e+00 2.633291974161041e+00 6.67812e-11 1.17896e-10 2 6.547901020182354e-01 6.547901020059416e-01 1.22938e-11 7.29924e-11 3 -1.528659999796081e+00 -1.528659999777561e+00 1.85205e-11 3.14633e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.680040710657130e+00 -1.680040710645838e+00 1.12914e-11 4.61213e-11 2 -1.905412179289130e+00 -1.905412179282383e+00 6.74705e-12 9.20333e-11 3 1.566905868274828e-01 1.566905868451799e-01 1.76971e-11 3.60642e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 -8.841773955790425e-01 -8.841773955673654e-01 1.16771e-11 2.16019e-11 2 -3.520051840747142e-02 -3.520051840558201e-02 1.88941e-12 6.71779e-11 3 1.477155469157669e+00 1.477155469141827e+00 1.58413e-11 6.89193e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 -6.909613731487863e-01 -6.909613731522900e-01 3.50375e-12 1.18294e-09 * 2 -4.653842894895877e+00 -4.653842894878720e+00 1.71569e-11 4.66507e-11 3 1.863991486040083e+00 1.863991486022103e+00 1.79794e-11 2.96312e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 3.205412735233549e+00 3.205412735196952e+00 3.65969e-11 7.89560e-10 2 -1.051531827644480e+00 -1.051531827662768e+00 1.82883e-11 2.24286e-10 3 -2.848425026074932e-01 -2.848425026075906e-01 9.74776e-14 1.85352e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -3.162336414824950e-01 -3.162336414421222e-01 4.03728e-11 2.78423e-10 2 2.473149089075246e-01 2.473149084873703e-01 4.20154e-10 5.07766e-10 3 -2.261355508593085e-01 -2.261355508589648e-01 3.43725e-13 1.42846e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 1.323982341553431e+00 1.323982341534566e+00 1.88649e-11 9.93623e-11 2 2.327652243500959e+00 2.327652243547087e+00 4.61284e-11 3.03646e-10 3 1.145690848747093e+00 1.145690848687638e+00 5.94553e-11 2.73641e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.191398873238246e-01 -3.191398873318434e-01 8.01881e-12 1.41000e-10 2 5.728270306412466e-01 5.728270306407740e-01 4.72622e-13 2.50399e-10 3 -4.125617688355581e-01 -4.125617688376065e-01 2.04842e-12 6.20103e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 -9.481666678332825e-01 -9.481666678179255e-01 1.53570e-11 1.90379e-11 2 1.730427242661856e-01 1.730427242660006e-01 1.84935e-13 3.11637e-10 3 -3.484104023607436e+00 -3.484104023603997e+00 3.43858e-12 1.12650e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.277386836974785e+00 -2.277386836954822e+00 1.99623e-11 1.45951e-10 2 -2.240832669417491e+00 -2.240832669440245e+00 2.27534e-11 1.76601e-10 3 5.350860663027439e-01 5.350860663040418e-01 1.29785e-12 1.39080e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 -6.687344959303656e-01 -6.687344959336008e-01 3.23519e-12 3.54928e-11 2 -9.174179682297921e-02 -9.174179680604916e-02 1.69301e-11 1.96274e-10 3 6.545084635261000e-01 6.545084635430427e-01 1.69427e-11 3.65835e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 -2.384733764001690e+00 -2.384733763990771e+00 1.09193e-11 4.51208e-11 2 1.447444808011206e+00 1.447444807981974e+00 2.92315e-11 5.51679e-09 * 3 -8.166038325249149e-01 -8.166038325304905e-01 5.57565e-12 4.71872e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -3.845977364420208e-02 -3.845977363810185e-02 6.10022e-12 6.78150e-11 2 8.447055527025037e-01 8.447055526906636e-01 1.18401e-11 8.61634e-11 3 -1.010380971279344e+00 -1.010380971281067e+00 1.72351e-12 3.17837e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 3.268369377812326e-01 3.268369377674813e-01 1.37513e-11 9.44825e-11 2 -2.781302293870622e-01 -2.781302293811738e-01 5.88835e-12 5.32451e-10 3 1.878024259022950e+00 1.878024258982386e+00 4.05638e-11 1.18948e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 4.067366344881225e+00 4.067366344872645e+00 8.57980e-12 2.25135e-10 2 1.978222812135260e+00 1.978222812283244e+00 1.47984e-10 4.71024e-10 3 1.705091886572512e+00 1.705091886586066e+00 1.35534e-11 1.92829e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 1.69886e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pd | a0 = 3.884859466552737 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 8.046813184028625e-01 8.046813184118136e-01 8.95106e-12 3.97281e-11 2 8.517571994117157e-01 8.517571994102244e-01 1.49125e-12 4.81504e-11 3 8.544443919868632e-01 8.544443920182645e-01 3.14013e-11 1.19727e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -5.968893203815371e-01 -5.968893203525286e-01 2.90085e-11 7.87527e-11 2 -1.143007645562319e+00 -1.143007645559837e+00 2.48201e-12 2.08915e-11 3 5.101550660592422e-01 5.101550660909172e-01 3.16750e-11 1.24219e-10 ----------------------------------------------------------------------------------------------------- 3 Pd 1 2.930819785694459e-01 2.930819785980757e-01 2.86298e-11 1.20696e-10 2 1.423195918381498e+00 1.423195918409358e+00 2.78597e-11 1.08828e-09 3 3.732313742986836e-01 3.732313742676352e-01 3.10484e-11 2.89363e-09 * ----------------------------------------------------------------------------------------------------- 4 Pd 1 6.604806227673252e-01 6.604806227647773e-01 2.54796e-12 1.25074e-10 2 -5.190856349782424e-01 -5.190856349861891e-01 7.94664e-12 2.32810e-10 3 4.617325200247058e-01 4.617325200197331e-01 4.97269e-12 5.83550e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -6.461593149015643e-01 -6.461593148997339e-01 1.83042e-12 1.06905e-09 2 1.409878034368368e+00 1.409878034362154e+00 6.21370e-12 9.96193e-10 3 9.340562925983027e-01 9.340562926029885e-01 4.68581e-12 4.64602e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -1.263866594395844e+00 -1.263866594326079e+00 6.97646e-11 2.74354e-10 2 -9.720900749123389e-02 -9.720900753291517e-02 4.16813e-11 1.12544e-10 3 9.543834444903854e-01 9.543834444781337e-01 1.22516e-11 4.63611e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -7.136629672169464e-01 -7.136629671929080e-01 2.40384e-11 1.34813e-10 2 1.059618995237133e+00 1.059618995210878e+00 2.62554e-11 6.98959e-11 3 5.368961974149319e-01 5.368961974302393e-01 1.53074e-11 7.31292e-11 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -1.785488173800483e+00 -1.785488173807587e+00 7.10343e-12 3.35914e-10 2 -1.860090771645554e+00 -1.860090771602358e+00 4.31966e-11 1.43962e-10 3 -1.303865358716618e+00 -1.303865358733912e+00 1.72939e-11 6.29818e-11 ----------------------------------------------------------------------------------------------------- 9 Pd 1 7.852166827735728e-01 7.852166827748357e-01 1.26288e-12 2.20301e-10 2 -2.545781779435471e-01 -2.545781779876916e-01 4.41445e-11 4.77657e-10 3 7.743112983619446e-01 7.743112983794935e-01 1.75490e-11 6.06487e-11 ----------------------------------------------------------------------------------------------------- 10 Pd 1 1.834212202211146e-01 1.834212202473404e-01 2.62258e-11 4.19951e-10 2 -9.508701976801210e-01 -9.508701976540715e-01 2.60495e-11 4.63888e-10 3 1.133430862522118e+00 1.133430862483165e+00 3.89524e-11 2.70903e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 8.912525172170388e-01 8.912525171985723e-01 1.84665e-11 3.27216e-11 2 -1.111658229759475e-01 -1.111658229626418e-01 1.33057e-11 3.46634e-10 3 1.311772681512195e+00 1.311772681487812e+00 2.43832e-11 2.07612e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 6.133135586739479e-01 6.133135586891112e-01 1.51633e-11 1.79157e-10 2 1.875880123789004e-01 1.875880123747673e-01 4.13308e-12 4.93782e-10 3 -3.875717032608665e-01 -3.875717032582616e-01 2.60497e-12 1.84086e-11 ----------------------------------------------------------------------------------------------------- 13 Pd 1 1.156364591235483e+00 1.156364591222230e+00 1.32527e-11 2.48021e-10 2 9.270749930013111e-01 9.270749929831998e-01 1.81113e-11 1.39453e-10 3 -7.582183320798617e-01 -7.582183320854218e-01 5.56011e-12 2.32291e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -8.642488631298411e-01 -8.642488631445014e-01 1.46604e-11 6.66971e-11 2 -8.193608093191048e-01 -8.193608093041593e-01 1.49455e-11 6.18572e-11 3 7.780903879415739e-01 7.780903879651865e-01 2.36126e-11 1.35583e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 5.483888790246324e-01 5.483888790373996e-01 1.27672e-11 2.66442e-09 * 2 6.380095953024338e-01 6.380095952965705e-01 5.86331e-12 2.15390e-10 3 3.859521191760992e-01 3.859521191415529e-01 3.45463e-11 1.46866e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -2.719917872208815e-01 -2.719917871584168e-01 6.24647e-11 7.53612e-10 2 -4.805590618137170e-01 -4.805590618084469e-01 5.27017e-12 2.65457e-09 * 3 2.831052580331809e-01 2.831052580491656e-01 1.59847e-11 2.36336e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 1.345672345305077e+00 1.345672345306612e+00 1.53499e-12 1.31376e-10 2 1.265267572183515e+00 1.265267572124667e+00 5.88474e-11 1.61375e-10 3 -3.006578441928824e-01 -3.006578441700172e-01 2.28652e-11 9.78018e-11 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.254114432579983e+00 -1.254114432562588e+00 1.73954e-11 8.84668e-11 2 -3.586460819923356e-01 -3.586460819677461e-01 2.45895e-11 6.32312e-11 3 -6.260621048355726e-01 -6.260621048327024e-01 2.87015e-12 3.27494e-09 * ----------------------------------------------------------------------------------------------------- 19 Pd 1 1.553007036985001e-01 1.553007036553082e-01 4.31919e-11 1.79064e-10 2 9.082792409418503e-01 9.082792409797874e-01 3.79371e-11 2.73671e-10 3 -1.203063181437904e+00 -1.203063181448172e+00 1.02689e-11 1.96928e-10 ----------------------------------------------------------------------------------------------------- 20 Pd 1 1.347860129517741e+00 1.347860129505159e+00 1.25826e-11 1.19625e-10 2 4.728584974856986e-01 4.728584974583876e-01 2.73110e-11 3.00284e-10 3 -1.222120762780653e+00 -1.222120762758791e+00 2.18618e-11 2.43591e-10 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -4.738985949047157e-01 -4.738985948784276e-01 2.62881e-11 1.52436e-10 2 7.210868885981310e-01 7.210868885686608e-01 2.94702e-11 4.90485e-11 3 -4.166637617504030e-01 -4.166637617619732e-01 1.15702e-11 1.18740e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.412172330751763e+00 1.412172330737743e+00 1.40201e-11 1.97334e-10 2 -1.300878332832237e+00 -1.300878332776847e+00 5.53901e-11 3.42173e-11 3 3.821109533996956e-01 3.821109533564582e-01 4.32374e-11 2.40164e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -8.717656882008936e-01 -8.717656881487368e-01 5.21568e-11 2.01976e-10 2 1.036194699495915e+00 1.036194699636563e+00 1.40648e-10 1.03246e-10 3 -6.591226109786273e-01 -6.591226109777341e-01 8.93285e-13 6.90414e-11 ----------------------------------------------------------------------------------------------------- 24 Pd 1 5.496655704794287e-01 5.496655704670562e-01 1.23724e-11 4.78780e-11 2 -7.470007489114452e-01 -7.470007489149115e-01 3.46634e-12 3.35830e-11 3 -4.235082337000118e-01 -4.235082337285081e-01 2.84963e-11 2.02710e-09 * ----------------------------------------------------------------------------------------------------- 25 Pd 1 8.809507446977604e-01 8.809507446802217e-01 1.75386e-11 3.63849e-10 2 -1.127060134068640e+00 -1.127060134039894e+00 2.87455e-11 1.43658e-10 3 7.075359452903769e-01 7.075359453268250e-01 3.64481e-11 1.25311e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -6.710016362112425e-02 -6.710016362653579e-02 5.41153e-12 1.39885e-09 2 -1.124877491866882e+00 -1.124877491866520e+00 3.61489e-13 7.92348e-11 3 -7.384389018772887e-01 -7.384389018861824e-01 8.89377e-12 5.02978e-11 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -7.099037515956206e-01 -7.099037515480210e-01 4.75996e-11 1.91378e-09 * 2 7.922652737198281e-01 7.922652737255494e-01 5.72131e-12 8.19600e-10 3 -8.335739164549371e-01 -8.335739164427390e-01 1.21980e-11 6.16189e-09 * ----------------------------------------------------------------------------------------------------- 28 Pd 1 9.257983830948926e-01 9.257983830747046e-01 2.01880e-11 4.69253e-10 2 -8.183288171170185e-01 -8.183288171296046e-01 1.25860e-11 1.65458e-10 3 -6.737674698039270e-01 -6.737674697768794e-01 2.70476e-11 1.82849e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -1.583239491810851e+00 -1.583239491825052e+00 1.42006e-11 8.29148e-10 2 2.274421479146463e+00 2.274421479127797e+00 1.86660e-11 1.17832e-10 3 1.917920045632694e-01 1.917920045477454e-01 1.55240e-11 1.50963e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -1.289959052554533e+00 -1.289959052558051e+00 3.51807e-12 2.13661e-09 * 2 -1.203357964687324e+00 -1.203357964716767e+00 2.94429e-11 2.83938e-09 * 3 -2.696350999059627e-01 -2.696350999112510e-01 5.28827e-12 7.70999e-11 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -4.890078055762225e-01 -4.890078056139626e-01 3.77401e-11 5.39859e-10 2 3.345365007439154e-01 3.345365007473363e-01 3.42087e-12 1.80905e-10 3 -1.410090249989805e-01 -1.410090250025748e-01 3.59426e-12 4.09446e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 3.276744254604560e-01 3.276744254672631e-01 6.80711e-12 3.45923e-10 2 -1.385956199511007e+00 -1.385956199513844e+00 2.83684e-12 3.54798e-11 3 -6.157224908990718e-01 -6.157224908753138e-01 2.37580e-11 9.32556e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 4.28780e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ag H Pd | a0 = 3.7854374338281325 | (Configuration in file "config-AgHPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 8.675856103915804e-01 8.675856103918523e-01 2.71894e-13 3.00765e-10 2 6.312981120351134e-01 6.312981120425988e-01 7.48535e-12 8.67347e-10 3 7.765167666991557e-01 7.765167666988779e-01 2.77778e-13 3.12558e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 1.560843903506197e-01 1.560843903701662e-01 1.95465e-11 1.21146e-09 2 -8.414566671261794e-02 -8.414566671386085e-02 1.24291e-12 1.49327e-10 3 4.225478192412990e-01 4.225478192335279e-01 7.77106e-12 1.23976e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -2.192154138290408e-01 -2.192154137517452e-01 7.72957e-11 3.34014e-11 2 5.366404848250887e-01 5.366404847895254e-01 3.55633e-11 5.57344e-10 3 7.581804561431307e-02 7.581804566280041e-02 4.84873e-11 1.50621e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -1.072467302490741e+00 -1.072467302482989e+00 7.75269e-12 2.23793e-10 2 -1.390851438916856e+00 -1.390851438932549e+00 1.56932e-11 1.57487e-10 3 -3.126294330199309e+00 -3.126294330195030e+00 4.27924e-12 3.35041e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -1.400222106893501e-01 -1.400222109147222e-01 2.25372e-10 1.86020e-09 2 1.166729698650287e+00 1.166729698722504e+00 7.22171e-11 5.41232e-09 * 3 1.115108572703661e+00 1.115108572222544e+00 4.81117e-10 9.58650e-09 * ----------------------------------------------------------------------------------------------------- 6 H 1 -8.534286933775216e-01 -8.534286933785095e-01 9.87876e-13 5.71923e-11 2 -3.268664299314452e-01 -3.268664299119913e-01 1.94538e-11 7.98860e-11 3 7.154706168410983e-01 7.154706168328657e-01 8.23253e-12 8.44518e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -7.510198811891303e-01 -7.510198811809720e-01 8.15836e-12 2.59625e-11 2 1.063045613397350e+00 1.063045613391098e+00 6.25189e-12 5.76328e-11 3 1.859027361629830e-01 1.859027361649768e-01 1.99379e-12 2.68313e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 1.478167284278483e-01 1.478167282939821e-01 1.33866e-10 6.54934e-11 2 -2.562609891784674e+00 -2.562609891767410e+00 1.72635e-11 8.72493e-10 3 -4.259774818102227e+00 -4.259774818136131e+00 3.39035e-11 4.69525e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 6.137647374997485e-01 6.137647375632701e-01 6.35216e-11 2.89160e-10 2 -6.952669976478081e-02 -6.952669969895663e-02 6.58242e-11 8.02563e-10 3 4.669261481341371e-01 4.669261482505073e-01 1.16370e-10 3.71411e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 1.865394109356784e-01 1.865394109196169e-01 1.60615e-11 2.13136e-10 2 -4.736246425903738e-01 -4.736246425549086e-01 3.54652e-11 2.10199e-10 3 1.355805497103099e+00 1.355805497100663e+00 2.43605e-12 8.06653e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 1.868924109150044e-02 1.868924104657716e-02 4.49233e-11 1.45739e-10 2 7.588342541890949e-01 7.588342542048453e-01 1.57504e-11 3.92030e-10 3 -1.543460314052544e-01 -1.543460314539156e-01 4.86613e-11 2.52992e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 6.859938190571510e-01 6.859938190530170e-01 4.13392e-12 2.47885e-11 2 -6.812156365905552e-01 -6.812156365868381e-01 3.71703e-12 1.24961e-10 3 -1.894550098231027e-01 -1.894550098161918e-01 6.91092e-12 6.50917e-11 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -4.400713012326765e-01 -4.400713011960123e-01 3.66641e-11 2.77578e-10 2 -1.259721640068230e+00 -1.259721640042455e+00 2.57749e-11 1.03922e-10 3 3.153509620651152e-01 3.153509620650548e-01 6.04516e-14 7.78885e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -9.668791779420140e-02 -9.668791776446567e-02 2.97357e-11 7.53781e-10 2 1.465058530119633e-01 1.465058530115021e-01 4.61187e-13 5.44833e-11 3 5.545586970174003e-01 5.545586970180819e-01 6.81566e-13 4.34588e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.056202725117334e+00 2.056202725061897e+00 5.54370e-11 8.16521e-10 2 2.324912257654005e+00 2.324912257542127e+00 1.11879e-10 8.59268e-11 3 -8.992415950831337e-01 -8.992415950342643e-01 4.88695e-11 1.47246e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -7.347757125376915e-01 -7.347757125754373e-01 3.77458e-11 1.02494e-10 2 -9.531221504550197e-01 -9.531221504463667e-01 8.65297e-12 3.48233e-11 3 6.886978083749752e-01 6.886978084065754e-01 3.16002e-11 7.71928e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 1.154576734347906e+00 1.154576734346585e+00 1.32094e-12 1.13606e-10 2 5.951500221286194e-01 5.951500221444557e-01 1.58362e-11 1.40793e-09 3 2.277218256449903e-01 2.277218256619610e-01 1.69707e-11 1.52057e-09 ----------------------------------------------------------------------------------------------------- 18 Ag 1 -3.467424340080184e+00 -3.467424340147949e+00 6.77649e-11 8.16657e-10 2 -5.236079689095303e+00 -5.236079689186826e+00 9.15232e-11 2.65227e-10 3 1.287549921819222e+00 1.287549921756397e+00 6.28246e-11 4.65038e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 5.471085335959972e-02 5.471085334337327e-02 1.62265e-11 1.89409e-10 2 4.576019384447841e-01 4.576019384350966e-01 9.68747e-12 1.15300e-10 3 -7.239048377009359e-01 -7.239048377353238e-01 3.43878e-11 1.02713e-09 ----------------------------------------------------------------------------------------------------- 20 H 1 6.698891921904402e-01 6.698891922647332e-01 7.42930e-11 3.10930e-07 * 2 2.553424163932468e-01 2.553424163853887e-01 7.85810e-12 4.14610e-07 * 3 -7.022538643364185e-01 -7.022538643263483e-01 1.00702e-11 6.89846e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -7.091436970842150e-01 -7.091436970923241e-01 8.10907e-12 2.57699e-10 2 -1.801187421123471e+00 -1.801187421118998e+00 4.47375e-12 6.49939e-10 3 -1.778654360714464e+00 -1.778654360696098e+00 1.83658e-11 3.36535e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.699856722283061e-01 -1.699856721636199e-01 6.46862e-11 5.07955e-10 2 -9.900055725510231e-01 -9.900055726684978e-01 1.17475e-10 9.54232e-10 3 8.616827174309909e-01 8.616827178197191e-01 3.88728e-10 8.30252e-09 * ----------------------------------------------------------------------------------------------------- 23 Pd 1 1.220879690706602e+00 1.220879690705426e+00 1.17528e-12 4.08709e-11 2 -2.138312793362800e-01 -2.138312793477964e-01 1.15165e-11 6.30441e-11 3 -2.791171965528712e-01 -2.791171965522454e-01 6.25777e-13 3.57467e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 -7.691995235295620e-01 -7.691995235629866e-01 3.34246e-11 2.18413e-10 2 2.176093398485415e+00 2.176093398496478e+00 1.10632e-11 1.99866e-10 3 1.688274572857088e+00 1.688274572874468e+00 1.73801e-11 6.38301e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -2.294647579728724e+00 -2.294647579734689e+00 5.96456e-12 8.05440e-11 2 2.836949739708995e+00 2.836949739707480e+00 1.51434e-12 1.24618e-07 * 3 -8.816891269268504e-01 -8.816891269022429e-01 2.46075e-11 1.00427e-09 ----------------------------------------------------------------------------------------------------- 26 H 1 6.957025138665496e-01 6.957025138412739e-01 2.52757e-11 1.08102e-10 2 -8.160571805520356e-01 -8.160571805094008e-01 4.26348e-11 7.45718e-11 3 1.030999074500590e-01 1.030999074683972e-01 1.83382e-11 9.68498e-11 ----------------------------------------------------------------------------------------------------- 27 Pd 1 6.173840011883012e-01 6.173840011850795e-01 3.22165e-12 2.96818e-12 2 5.257878932452178e-01 5.257878932641203e-01 1.89025e-11 3.37157e-10 3 3.213057952861254e+00 3.213057952861910e+00 6.55920e-13 1.48894e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 5.744262986425166e-01 5.744262986445130e-01 1.99640e-12 1.21725e-10 2 -6.320277616371800e-01 -6.320277616398386e-01 2.65865e-12 6.80980e-11 3 -3.797573788565485e-01 -3.797573788591521e-01 2.60358e-12 8.39798e-11 ----------------------------------------------------------------------------------------------------- 29 Ag 1 3.855539787688298e+00 3.855539787676584e+00 1.17137e-11 5.73112e-10 2 5.442652024579097e+00 5.442652024547176e+00 3.19211e-11 2.78309e-10 3 1.252628733242581e+00 1.252628733231570e+00 1.10110e-11 2.74365e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -1.078459577281532e+00 -1.078459577286255e+00 4.72244e-12 1.83660e-11 2 -6.361712605318454e-01 -6.361712605331955e-01 1.35014e-12 5.80508e-11 3 -6.323284611317698e-02 -6.323284611926862e-02 6.09164e-12 7.57151e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -7.586121025156636e-01 -7.586121025213137e-01 5.65015e-12 3.16744e-10 2 3.243038125957109e-03 3.243038156994280e-03 3.10372e-11 3.67980e-10 3 -5.085623591979791e-01 -5.085623591912956e-01 6.68354e-12 9.66164e-11 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -2.062480927313398e-02 -2.062480928307247e-02 9.93848e-12 7.64621e-11 2 -7.937423832325423e-01 -7.937423832328978e-01 3.55493e-13 4.58795e-07 * 3 -1.360435546251149e+00 -1.360435546238433e+00 1.27158e-11 6.47491e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 9.57040e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.89243e-08 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 2.89243e-08 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.