!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_2008PairHybrid_PdAgH__MO_104806802344_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 = 4.089974212646485 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 2.764525625505742e-01 2.764525625002981e-01 5.02760e-11 1.97706e-11 2 -1.165199001534262e-03 -1.165199020259623e-03 1.87254e-11 6.11142e-10 3 -3.130252614225630e-01 -3.130252614424328e-01 1.98698e-11 1.17777e-11 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.250090870706962e-01 -4.250090871147721e-01 4.40759e-11 2.22894e-10 2 4.103540091176047e-01 4.103540091027258e-01 1.48788e-11 8.67655e-09 * 3 7.018442573800936e-01 7.018442573795525e-01 5.41123e-13 1.56345e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 2.538974313644192e+00 2.538974313685691e+00 4.14992e-11 2.59576e-10 2 2.072213512889874e-01 2.072213512764905e-01 1.24969e-11 1.17053e-10 3 -1.947688274787084e+00 -1.947688274775958e+00 1.11264e-11 1.71110e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 5.376752384593130e-01 5.376752384797915e-01 2.04785e-11 8.17558e-11 2 5.594828180696498e-01 5.594828180693555e-01 2.94320e-13 2.05863e-10 3 5.501988904097466e-01 5.501988903952619e-01 1.44846e-11 6.42745e-11 ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.750331715909161e-01 1.750331716017496e-01 1.08335e-11 2.36713e-10 2 2.492189255644825e-01 2.492189255660549e-01 1.57246e-12 3.15600e-08 * 3 5.878279947680192e-01 5.878279947609030e-01 7.11620e-12 1.71240e-10 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.984485705022315e-01 -6.984485705104231e-01 8.19156e-12 9.59240e-11 2 4.671725725513680e-01 4.671725725552409e-01 3.87290e-12 2.25195e-08 * 3 4.613380015217649e-01 4.613380015213288e-01 4.36096e-13 7.34089e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.131187237719412e-01 5.131187237820954e-01 1.01542e-11 1.75184e-10 2 -2.247081107130041e+00 -2.247081107146655e+00 1.66143e-11 1.86782e-10 3 -2.487776321023943e+00 -2.487776321044022e+00 2.00790e-11 1.14422e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.694353666205709e+00 -1.694353666060134e+00 1.45575e-10 8.38032e-11 2 -1.335090258588254e+00 -1.335090258554742e+00 3.35119e-11 2.69585e-10 3 -6.867942132598696e-01 -6.867942131839692e-01 7.59004e-11 1.03214e-09 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.182269628310728e+00 -1.182269628347736e+00 3.70080e-11 1.54556e-10 2 -2.261079310080748e+00 -2.261079309988175e+00 9.25735e-11 1.21741e-10 3 -2.335036075565220e+00 -2.335036075574654e+00 9.43379e-12 1.40669e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.248380460381723e-01 -6.248380460529894e-01 1.48171e-11 1.82527e-10 2 1.850271710612948e+00 1.850271710614161e+00 1.21303e-12 5.82407e-11 3 -1.676922409447689e+00 -1.676922409440111e+00 7.57838e-12 1.21236e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 1.621087853186659e-01 1.621087853277777e-01 9.11179e-12 7.76573e-10 2 -1.916333612155988e+00 -1.916333612210271e+00 5.42839e-11 6.71313e-10 3 2.216201568382349e+00 2.216201568382991e+00 6.42153e-13 2.03275e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 3.473395836834815e-02 3.473395831607877e-02 5.22694e-11 1.06261e-10 2 1.655484727738570e+00 1.655484727772855e+00 3.42852e-11 7.21410e-10 3 1.404497191446618e+00 1.404497191459773e+00 1.31548e-11 1.20149e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -9.524378715986302e-01 -9.524378716025187e-01 3.88845e-12 9.67427e-11 2 -2.272728807296053e+00 -2.272728807263955e+00 3.20988e-11 6.90027e-10 3 -3.083511704041264e+00 -3.083511704029473e+00 1.17910e-11 2.62600e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.436102054191060e-01 2.436102054334326e-01 1.43266e-11 4.49458e-11 2 8.127306547825990e-01 8.127306547908549e-01 8.25595e-12 3.84451e-09 * 3 -2.070226648100429e-01 -2.070226647803967e-01 2.96462e-11 3.97445e-09 * ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.919810029146422e+00 2.919810029190411e+00 4.39897e-11 4.72673e-10 2 -2.635056193189172e-01 -2.635056192919982e-01 2.69190e-11 1.28648e-08 * 3 1.773190789014052e+00 1.773190789024219e+00 1.01670e-11 1.04554e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.200779940727414e+00 1.200779940755299e+00 2.78852e-11 1.85650e-10 2 2.245306766885484e+00 2.245306766899439e+00 1.39555e-11 2.14320e-10 3 1.549749613922164e+00 1.549749613974524e+00 5.23601e-11 1.13666e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.987966465853931e+00 -1.987966465845851e+00 8.08020e-12 1.81010e-08 * 2 4.948588159069842e-02 4.948588158555371e-02 5.14470e-12 8.22448e-11 3 2.146474946193837e+00 2.146474946194518e+00 6.81677e-13 3.39080e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 7.705888462104703e-01 7.705888461504425e-01 6.00278e-11 6.82403e-10 2 7.829165576732933e-01 7.829165576642123e-01 9.08096e-12 4.13064e-10 3 2.665561257567498e-01 2.665561258322368e-01 7.54870e-11 2.20226e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 1.353035249801033e-01 1.353035250065114e-01 2.64082e-11 2.47566e-11 2 6.861909512151556e-01 6.861909512205880e-01 5.43243e-12 1.79487e-10 3 -7.214756187885500e-01 -7.214756187969212e-01 8.37119e-12 2.77299e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 7.415849169346490e-01 7.415849169399873e-01 5.33829e-12 2.73970e-11 2 1.374302207994306e-01 1.374302207891096e-01 1.03209e-11 6.22062e-11 3 -7.462944954548917e-01 -7.462944954656066e-01 1.07149e-11 5.74236e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.195681720097731e+00 -1.195681720099119e+00 1.38800e-12 1.51227e-10 2 2.790396934215824e-01 2.790396934352615e-01 1.36791e-11 1.91546e-10 3 9.223580745552548e-01 9.223580745225801e-01 3.26746e-11 1.35987e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 3.053046154894496e-01 3.053046154805969e-01 8.85275e-12 1.40353e-10 2 2.207232580109673e+00 2.207232580095439e+00 1.42344e-11 1.57125e-10 3 2.377241048380144e+00 2.377241048389601e+00 9.45777e-12 1.90569e-10 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -6.082434747338517e-01 -6.082434747546300e-01 2.07784e-11 7.39638e-11 2 5.061431536694675e-01 5.061431536438069e-01 2.56606e-11 1.04602e-10 3 -5.442094996495129e-01 -5.442094996544795e-01 4.96658e-12 8.56842e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 9.230334961066252e-03 9.230335007731813e-03 4.66656e-11 2.66187e-10 2 1.185963982412717e-01 1.185963982570006e-01 1.57290e-11 4.89178e-10 3 -8.180475428703878e-01 -8.180475428520068e-01 1.83811e-11 1.12430e-09 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -7.942007231160126e-01 -7.942007230305215e-01 8.54912e-11 2.15352e-10 2 -8.591028045028417e-01 -8.591028040433545e-01 4.59487e-10 3.49255e-09 * 3 -2.827580197175134e-01 -2.827580191705857e-01 5.46928e-10 6.47960e-09 * ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.077479835044732e+00 -1.077479835012281e+00 3.24516e-11 1.74919e-10 2 1.733738136365508e+00 1.733738136295310e+00 7.01985e-11 2.35358e-10 3 -2.083372051916017e+00 -2.083372051942709e+00 2.66915e-11 7.09857e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.306750561231800e+00 1.306750561240067e+00 8.26716e-12 3.27422e-10 2 -3.772041588692811e+00 -3.772041588660488e+00 3.23230e-11 9.75175e-11 3 1.649988607768622e+00 1.649988607820753e+00 5.21312e-11 2.12423e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.138052668231898e+00 -1.138052668251555e+00 1.96572e-11 1.47518e-09 2 1.146107615233906e+00 1.146107615148078e+00 8.58280e-11 2.19127e-09 * 3 -1.838648178640647e-01 -1.838648172138567e-01 6.50208e-10 4.34488e-09 * ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.743402022469418e-01 -2.743402022416244e-01 5.31736e-12 4.87442e-10 2 -8.518212748912314e-01 -8.518212748810290e-01 1.02024e-11 1.72779e-10 3 9.852422467120112e-01 9.852422467017220e-01 1.02892e-11 9.77111e-11 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -5.668147508105921e-01 -5.668147508359289e-01 2.53368e-11 3.77015e-10 2 -3.607332383472080e-02 -3.607332384140471e-02 6.68391e-12 9.07391e-10 3 -5.184823346567971e-01 -5.184823346434603e-01 1.33368e-11 7.32825e-10 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.952888457337367e-01 1.952888458357422e-01 1.02005e-10 4.02359e-10 2 -1.135202642511189e+00 -1.135202642527801e+00 1.66116e-11 8.67926e-10 3 1.096160357195305e-01 1.096160358346387e-01 1.15108e-10 6.04866e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.153788135323691e+00 1.153788135377996e+00 5.43048e-11 9.32934e-11 2 8.471008230726507e-01 8.471008230845443e-01 1.18936e-11 4.73852e-10 3 9.339559133444560e-01 9.339559133823195e-01 3.78635e-11 1.28379e-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 = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 1.60705e-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 = 3.78658815823772 | (Configuration in file "config-AgHPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 9.262697545485895e-01 9.262697545353834e-01 1.32061e-11 2.73934e-10 2 8.615019196026686e-01 8.615019196425516e-01 3.98830e-11 1.23761e-10 3 8.850097114703751e-01 8.850097114356501e-01 3.47250e-11 3.94964e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 1.738393465840061e-01 1.738393463862599e-01 1.97746e-10 1.56011e-10 2 -3.473622956432919e-02 -3.473622939193931e-02 1.72390e-10 1.06152e-09 3 6.936584321579536e-01 6.936584322996502e-01 1.41697e-10 1.85575e-09 ----------------------------------------------------------------------------------------------------- 3 H 1 -3.209420434667991e-01 -3.209420434760670e-01 9.26786e-12 1.79176e-10 2 6.127258020582200e-01 6.127258020449907e-01 1.32293e-11 7.24549e-11 3 2.511688194949663e-01 2.511688195013035e-01 6.33715e-12 2.02984e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -9.292084256043159e-01 -9.292084255771763e-01 2.71396e-11 3.73885e-10 2 -8.978652864228522e-01 -8.978652864847083e-01 6.18561e-11 4.54143e-10 3 -2.881165838672854e+00 -2.881165838755181e+00 8.23266e-11 9.57908e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -2.332964878125859e-02 -2.332964877996606e-02 1.29253e-12 2.32148e-10 2 1.413988655483381e+00 1.413988655480517e+00 2.86460e-12 8.97219e-10 3 1.347521907813999e+00 1.347521907774808e+00 3.91913e-11 7.52229e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -9.940429132726044e-01 -9.940429132467068e-01 2.58976e-11 8.25993e-11 2 -2.684358650194361e-01 -2.684358650281410e-01 8.70498e-12 1.05610e-10 3 8.774485135738568e-01 8.774485135882194e-01 1.43626e-11 1.28952e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -1.269259012947367e+00 -1.269259012887521e+00 5.98464e-11 1.21998e-09 2 1.423862781723153e+00 1.423862781676210e+00 4.69429e-11 1.47972e-09 3 4.709768655980516e-01 4.709768655946015e-01 3.45007e-12 6.31507e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 8.199395452801834e-01 8.199395453015371e-01 2.13537e-11 3.77003e-11 2 -2.823052190124413e+00 -2.823052190122568e+00 1.84475e-12 2.60423e-10 3 -4.347928421178317e+00 -4.347928421202345e+00 2.40279e-11 2.28442e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 9.259213535177160e-01 9.259213535465430e-01 2.88271e-11 1.43884e-10 2 -2.288488844542088e-01 -2.288488844647031e-01 1.04942e-11 1.58791e-10 3 8.956356879557835e-01 8.956356879335075e-01 2.22761e-11 6.67818e-11 ----------------------------------------------------------------------------------------------------- 10 Pd 1 3.711103704240139e-01 3.711103704344690e-01 1.04551e-11 6.90654e-11 2 -1.035117538511447e+00 -1.035117538536516e+00 2.50684e-11 7.62231e-10 3 1.397643214248131e+00 1.397643214267986e+00 1.98541e-11 7.21382e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -7.506210551030507e-02 -7.506210544561839e-02 6.46867e-11 5.65398e-10 2 4.744202592329250e-01 4.744202592315762e-01 1.34881e-12 7.60291e-10 3 -1.302128769155723e-01 -1.302128769176992e-01 2.12694e-12 2.44510e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 7.072047300765165e-01 7.072047300677787e-01 8.73779e-12 1.58444e-07 * 2 -7.815518465551923e-01 -7.815518465534883e-01 1.70397e-12 4.66744e-09 * 3 -1.671595325606533e-01 -1.671595325653453e-01 4.69200e-12 6.32922e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -4.195393621935774e-02 -4.195393618815757e-02 3.12002e-11 9.29948e-08 * 2 3.575446131660964e-02 3.575446130663879e-02 9.97086e-12 2.23709e-10 3 4.659504471920974e-01 4.659504471881344e-01 3.96300e-12 2.18769e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -7.081554933594731e-01 -7.081554933685921e-01 9.11893e-12 1.03282e-07 * 2 -6.117992667151816e-01 -6.117992667339491e-01 1.87675e-11 3.44040e-11 3 5.683614519781512e-01 5.683614520052301e-01 2.70789e-11 3.29226e-12 ----------------------------------------------------------------------------------------------------- 15 Ag 1 5.144076206934746e-01 5.144076207044874e-01 1.10129e-11 1.02271e-08 * 2 1.462422834569042e+00 1.462422834614106e+00 4.50640e-11 4.11292e-10 3 -4.328996722849776e-01 -4.328996722923045e-01 7.32686e-12 2.11646e-11 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -6.317371364594432e-01 -6.317371367031160e-01 2.43673e-10 4.74543e-09 * 2 -1.606395928220429e+00 -1.606395927561957e+00 6.58472e-10 1.41295e-09 3 5.920548695163506e-01 5.920548694665763e-01 4.97743e-11 8.32341e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 1.693255639555272e+00 1.693255639576368e+00 2.10960e-11 5.22606e-09 * 2 9.166110851164436e-01 9.166110851168741e-01 4.30433e-13 1.43789e-10 3 1.841916158873433e-01 1.841916159177368e-01 3.03935e-11 2.70925e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 -3.862828993022234e+00 -3.862828992994197e+00 2.80367e-11 5.16030e-10 2 -5.296154392347310e+00 -5.296154392288125e+00 5.91847e-11 8.13261e-10 3 1.341916135126330e+00 1.341916135118561e+00 7.76867e-12 7.27027e-11 ----------------------------------------------------------------------------------------------------- 19 Ag 1 2.416196639558245e-01 2.416196639623288e-01 6.50430e-12 3.28927e-09 2 7.800199223650668e-01 7.800199223815895e-01 1.65227e-11 9.50675e-11 3 -1.153867176744511e+00 -1.153867176701936e+00 4.25746e-11 1.83297e-09 ----------------------------------------------------------------------------------------------------- 20 H 1 7.519519431429674e-01 7.519519437312253e-01 5.88258e-10 5.76773e-09 * 2 1.705337762181483e-01 1.705337764495498e-01 2.31401e-10 3.24065e-10 3 -7.690273497957719e-01 -7.690273496769954e-01 1.18777e-10 2.40040e-09 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -7.787359171576478e-01 -7.787359163259934e-01 8.31654e-10 5.51955e-09 * 2 -1.075329083998794e+00 -1.075329083774631e+00 2.24163e-10 1.55714e-09 3 -1.605463651368812e+00 -1.605463651432758e+00 6.39464e-11 1.20661e-09 ----------------------------------------------------------------------------------------------------- 22 H 1 1.505569080618899e-01 1.505569080680143e-01 6.12438e-12 1.06935e-08 * 2 -9.335722862807226e-01 -9.335722862879752e-01 7.25253e-12 1.36472e-10 3 3.372611798648923e-01 3.372611798665070e-01 1.61471e-12 1.15844e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -1.066074084760796e-01 -1.066074085137317e-01 3.76521e-11 1.67128e-10 2 8.925346482301788e-01 8.925346482165190e-01 1.36599e-11 1.63560e-10 3 -3.656759361729959e-01 -3.656759361465362e-01 2.64597e-11 1.38710e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 5.359235165219434e-01 5.359235165145918e-01 7.35156e-12 8.08011e-11 2 9.937515887953569e-02 9.937515890128758e-02 2.17519e-11 2.79732e-10 3 2.021255144654482e+00 2.021255144651271e+00 3.21076e-12 7.35998e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.424340718508067e+00 -1.424340718488600e+00 1.94664e-11 1.81451e-10 2 2.155690260337987e+00 2.155690260370279e+00 3.22919e-11 1.34423e-10 3 -5.594696390543262e-01 -5.594696390181949e-01 3.61313e-11 1.63957e-06 * ----------------------------------------------------------------------------------------------------- 26 H 1 6.278380927088945e-01 6.278380927059257e-01 2.96874e-12 1.89240e-09 2 -7.998792407868540e-01 -7.998792408299950e-01 4.31409e-11 2.75844e-11 3 -4.162574727829152e-02 -4.162574729302735e-02 1.47358e-11 7.05773e-11 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -3.863979582229131e-02 -3.863979581953023e-02 2.76108e-12 3.09539e-11 2 5.315369499872221e-01 5.315369500114235e-01 2.42014e-11 4.41187e-11 3 2.213913915566897e+00 2.213913915564056e+00 2.84128e-12 1.10226e-08 * ----------------------------------------------------------------------------------------------------- 28 H 1 5.561228516277755e-01 5.561228516237099e-01 4.06564e-12 1.80152e-10 2 -6.476199887609924e-01 -6.476199888037529e-01 4.27606e-11 6.72916e-10 3 -4.403608502428061e-01 -4.403608501595132e-01 8.32929e-11 3.54748e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 3.988135852634949e+00 3.988135852620637e+00 1.43117e-11 1.75428e-07 * 2 7.000978507613274e+00 7.000978507610785e+00 2.48868e-12 2.17463e-10 3 2.908032180861357e-01 2.908032180336328e-01 5.25029e-11 3.15208e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -1.224570469176735e+00 -1.224570469141543e+00 3.51925e-11 7.18356e-11 2 -9.030567407148588e-01 -9.030567407046123e-01 1.02465e-11 2.98357e-10 3 1.409851509911418e-01 1.409851509864241e-01 4.71775e-12 1.64009e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -8.794887846190254e-01 -8.794887846267702e-01 7.74480e-12 1.21129e-10 2 1.504372798390510e-01 1.504372798490924e-01 1.00415e-11 1.35829e-09 3 -4.169120052433851e-01 -4.169120052824370e-01 3.90520e-11 1.10762e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 3.248056130689904e-01 3.248056131369625e-01 6.79721e-11 3.73919e-10 2 -1.038979534095887e+00 -1.038979534093768e+00 2.11875e-12 1.17502e-10 3 -1.663987583663666e+00 -1.663987583671600e+00 7.93365e-12 5.99286e-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 = 2, direction = 2: |F_model - F_numer| error = ----------------------- = 4.96283e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.60705e-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 1.60705e-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.