!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_000 Supported species : C Fe Nb 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 = C | a0 = 3.379122734069824 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 1.092309802980869e+00 1.092309802999560e+00 1.86910e-11 1.57387e-10 2 1.319831845406630e+00 1.319831845371251e+00 3.53784e-11 2.86913e-10 3 1.328900843551863e+00 1.328900843553703e+00 1.84008e-12 4.16074e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 1.492183003657831e-01 1.492183004268252e-01 6.10421e-11 3.04265e-10 2 1.026998871287893e-01 1.026998870957557e-01 3.30336e-11 1.63226e-10 3 -2.288644426060682e+00 -2.288644426029756e+00 3.09259e-11 4.48864e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.448196700771600e+00 -1.448196700755469e+00 1.61311e-11 4.80830e-10 2 -8.832314796931380e-01 -8.832314796440166e-01 4.91214e-11 1.29760e-10 3 1.658459070373087e-01 1.658459070335186e-01 3.79011e-12 6.75196e-09 * ----------------------------------------------------------------------------------------------------- 4 C 1 -3.628311895528528e+00 -3.628311895489185e+00 3.93432e-11 2.30564e-10 2 -4.591922040341706e-01 -4.591922039884682e-01 4.57024e-11 9.79615e-11 3 -1.207589794909647e+00 -1.207589794913511e+00 3.86424e-12 1.68193e-09 ----------------------------------------------------------------------------------------------------- 5 C 1 6.858701814828647e-01 6.858701814655963e-01 1.72684e-11 5.21551e-09 * 2 -5.153107337757361e-01 -5.153107337906410e-01 1.49049e-11 2.98697e-09 * 3 -2.258894181617966e+00 -2.258894181603334e+00 1.46323e-11 1.34192e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 2.110833656452518e-01 2.110833656347575e-01 1.04943e-11 1.08346e-10 2 -1.117054731537882e+00 -1.117054731562423e+00 2.45413e-11 2.14581e-10 3 -4.880986281790642e-01 -4.880986281824094e-01 3.34516e-12 2.66460e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 3.431912044599729e-01 3.431912044416418e-01 1.83311e-11 2.27232e-10 2 -2.569399759681310e+00 -2.569399759820184e+00 1.38874e-10 4.56987e-10 3 -7.952247948112268e-01 -7.952247947267580e-01 8.44688e-11 2.95031e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 5.473821328082631e-02 5.473821327984944e-02 9.76878e-13 4.11137e-10 2 1.563464168237531e+00 1.563464168207171e+00 3.03593e-11 6.58409e-09 * 3 7.934801717528019e-01 7.934801717844651e-01 3.16631e-11 3.58603e-09 * ----------------------------------------------------------------------------------------------------- 9 C 1 -3.464296251829413e+00 -3.464296251812409e+00 1.70042e-11 1.64539e-10 2 -3.424179774438360e+00 -3.424179774506298e+00 6.79381e-11 4.08634e-09 * 3 5.112566877315827e-02 5.112566879851268e-02 2.53544e-11 1.12633e-09 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.408664807263553e+00 -1.408664807241615e+00 2.19378e-11 6.03242e-09 * 2 7.681547641080305e+00 7.681547641087692e+00 7.38609e-12 3.10129e-10 3 -4.728738626883657e+00 -4.728738626816170e+00 6.74865e-11 4.05907e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.218321585503148e+00 -3.218321585512847e+00 9.69891e-12 4.28138e-10 2 -4.704251305214637e+00 -4.704251305202255e+00 1.23821e-11 1.47929e-09 3 -1.919712299717569e+00 -1.919712299647469e+00 7.00999e-11 4.96585e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.993055351985395e+00 -2.993055351978998e+00 6.39711e-12 6.82450e-11 2 1.325975386621440e+00 1.325975386641830e+00 2.03899e-11 5.36158e-11 3 9.093392470107302e-01 9.093392470067655e-01 3.96472e-12 1.17794e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 4.590136052329797e+00 4.590136052379211e+00 4.94147e-11 9.23857e-11 2 -1.663281311194812e+00 -1.663281311198487e+00 3.67484e-12 6.12890e-09 * 3 -7.883992716583985e+00 -7.883992716638243e+00 5.42579e-11 2.81540e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 1.546639137506575e+00 1.546639137487961e+00 1.86142e-11 3.90958e-11 2 1.382080087498057e-01 1.382080087545606e-01 4.75492e-12 5.50909e-11 3 -1.453227614319255e+00 -1.453227614355804e+00 3.65490e-11 1.69856e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 8.683784956447388e+00 8.683784956459034e+00 1.16458e-11 1.96430e-11 2 -5.423129982879896e+00 -5.423129982923345e+00 4.34488e-11 1.58106e-10 3 -3.414020328086456e-01 -3.414020327749160e-01 3.37296e-11 2.01227e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 -5.498095100814597e+00 -5.498095100716459e+00 9.81375e-11 1.64957e-10 2 1.051576875626454e+01 1.051576875639037e+01 1.25826e-10 5.36502e-10 3 6.363587109935056e+00 6.363587109936394e+00 1.33760e-12 2.83725e-09 * ----------------------------------------------------------------------------------------------------- 17 C 1 -2.888011769395275e+00 -2.888011769445520e+00 5.02456e-11 2.30433e-10 2 -3.584056127144209e+00 -3.584056127075596e+00 6.86136e-11 3.04114e-10 3 -1.094685429342641e+00 -1.094685429343689e+00 1.04827e-12 1.23886e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 1.281709178602168e+00 1.281709178635524e+00 3.33553e-11 2.65091e-10 2 2.089589182527954e+00 2.089589182491759e+00 3.61946e-11 2.09119e-10 3 -1.760938938127330e+00 -1.760938938121222e+00 6.10800e-12 9.48794e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 7.049561763120469e-01 7.049561764581472e-01 1.46100e-10 1.11533e-10 2 -2.849817383678894e+00 -2.849817383787306e+00 1.08412e-10 1.44814e-10 3 2.486429193571412e+00 2.486429193608128e+00 3.67160e-11 4.86549e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -2.087024528990674e+00 -2.087024529025628e+00 3.49543e-11 1.84662e-10 2 1.905507169858700e+00 1.905507169813222e+00 4.54781e-11 4.28747e-10 3 2.882481502802701e+00 2.882481502799059e+00 3.64198e-12 1.96583e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 8.950418697317182e-01 8.950418696645540e-01 6.71642e-11 7.36200e-10 2 -4.380691667954360e+00 -4.380691668009225e+00 5.48654e-11 1.10028e-09 3 2.298247760613382e+00 2.298247760539093e+00 7.42886e-11 1.80707e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 6.172679944024334e+00 6.172679944046707e+00 2.23732e-11 8.50138e-11 2 2.886466094621678e+00 2.886466094636857e+00 1.51781e-11 5.95101e-10 3 3.606962500981025e+00 3.606962501059743e+00 7.87175e-11 2.16217e-09 * ----------------------------------------------------------------------------------------------------- 23 C 1 -1.080359088745013e+00 -1.080359088734548e+00 1.04652e-11 5.54734e-10 2 4.007065666977156e-01 4.007065666945402e-01 3.17535e-12 1.97772e-10 3 -1.587128448527770e+00 -1.587128448498971e+00 2.87996e-11 1.38805e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 2.741910355162985e-01 2.741910354649042e-01 5.13943e-11 1.01068e-10 2 5.072928420244481e-01 5.072928420899191e-01 6.54710e-11 4.23682e-10 3 6.379951497778881e-01 6.379951497652099e-01 1.26782e-11 3.18643e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 1.450093812178269e-01 1.450093812140768e-01 3.75006e-12 4.76543e-10 2 -1.320626169395917e+00 -1.320626169425119e+00 2.92018e-11 6.04163e-09 * 3 -1.732980136309610e+00 -1.732980136316060e+00 6.44973e-12 5.89031e-11 ----------------------------------------------------------------------------------------------------- 26 C 1 1.970944259947623e+00 1.970944259924137e+00 2.34861e-11 9.53329e-11 2 2.387488445374495e+00 2.387488445373961e+00 5.33795e-13 1.19137e-10 3 -2.776032647115899e+00 -2.776032647228017e+00 1.12118e-10 7.41385e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.445179853430826e+00 -4.445179853442617e+00 1.17915e-11 9.11076e-11 2 7.159567039637784e-01 7.159567039950027e-01 3.12242e-11 4.72150e-10 3 2.367241153932202e+00 2.367241153888518e+00 4.36846e-11 2.56975e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.436705479245375e+00 -2.436705479196946e+00 4.84284e-11 3.03190e-10 2 2.496987873121324e-01 2.496987872825827e-01 2.95496e-11 1.00147e-08 * 3 4.099964378569751e+00 4.099964378571367e+00 1.61560e-12 1.35530e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.263001257645251e-02 9.263001274314096e-02 1.66688e-10 3.64943e-10 2 -3.175489405882153e+00 -3.175489405944135e+00 6.19815e-11 2.20969e-10 3 3.241923858147287e-01 3.241923858854175e-01 7.06888e-11 2.20635e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 3.282266703548638e+00 3.282266703534936e+00 1.37024e-11 2.95063e-10 2 -5.810755411889370e-01 -5.810755412010681e-01 1.21311e-11 8.74052e-10 3 -2.973366291119746e-01 -2.973366290961014e-01 1.58732e-11 6.99269e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 2.882509911870786e-01 2.882509911688598e-01 1.82188e-11 7.76335e-11 2 9.345825145784814e-01 9.345825145222343e-01 5.62471e-11 1.50357e-10 3 -5.600674484472226e-01 -5.600674484617202e-01 1.44976e-11 2.32865e-09 * ----------------------------------------------------------------------------------------------------- 32 C 1 2.131571646339881e+00 2.131571646356843e+00 1.69620e-11 1.24025e-10 2 1.926003577245986e+00 1.926003577256951e+00 1.09650e-11 8.11158e-11 3 4.858901818750139e+00 4.858901818868162e+00 1.18023e-10 6.51680e-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 = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 1.79951e-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 = Fe | a0 = 4.176898002624512 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 9.439568457467102e-01 9.439568458590666e-01 1.12356e-10 1.86369e-10 2 9.844687397565185e-01 9.844687397403804e-01 1.61381e-11 1.46384e-10 3 1.279105474574427e+00 1.279105474607137e+00 3.27105e-11 4.84577e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.166059184833036e-01 -2.166059184740802e-01 9.22337e-12 3.00154e-09 * 2 4.062542898341365e-01 4.062542897408106e-01 9.33260e-11 2.24459e-10 3 1.255845798544515e+00 1.255845798542857e+00 1.65845e-12 2.36745e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -1.087688937002345e+00 -1.087688936992384e+00 9.96025e-12 2.67498e-10 2 1.035840019645757e+00 1.035840019650129e+00 4.37161e-12 9.02851e-10 3 2.123836225904999e-01 2.123836225609221e-01 2.95779e-11 8.12193e-09 * ----------------------------------------------------------------------------------------------------- 4 Fe 1 1.654150869226827e+00 1.654150869166300e+00 6.05269e-11 9.32843e-11 2 -7.540329670020594e-02 -7.540329669942290e-02 7.83040e-13 3.38479e-11 3 -9.060661645287140e-01 -9.060661644766889e-01 5.20252e-11 8.11418e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -2.432752546510352e-01 -2.432752546279428e-01 2.30924e-11 1.96039e-10 2 1.253915643446898e+00 1.253915643500394e+00 5.34959e-11 1.61549e-10 3 8.330503173676235e-01 8.330503172973777e-01 7.02458e-11 1.57295e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -6.670429519302151e-01 -6.670429519263796e-01 3.83549e-12 4.65383e-10 2 -4.250603459381578e-01 -4.250603458834938e-01 5.46641e-11 1.56023e-10 3 1.029629149643432e+00 1.029629149654134e+00 1.07028e-11 8.48317e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.190650673338283e+00 -1.190650673341845e+00 3.56226e-12 4.26390e-10 2 1.289833271428641e+00 1.289833271384449e+00 4.41915e-11 5.56475e-11 3 4.276295852335742e-01 4.276295854302692e-01 1.96695e-10 3.07350e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 2.545840350877908e+00 2.545840350784384e+00 9.35239e-11 1.91864e-09 2 -2.769037213557172e-01 -2.769037214541278e-01 9.84107e-11 3.57357e-10 3 -2.060494386696792e+00 -2.060494386811735e+00 1.14943e-10 5.75802e-11 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.349982936132957e+00 1.349982936153910e+00 2.09526e-11 9.07367e-10 2 -3.596861659357865e-01 -3.596861659237607e-01 1.20257e-11 9.39975e-11 3 1.411601483916540e+00 1.411601483942878e+00 2.63376e-11 1.25064e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 1.600930080134597e-01 1.600930080062181e-01 7.24157e-12 1.27914e-10 2 -1.394316313918164e+00 -1.394316313955494e+00 3.73301e-11 4.30608e-10 3 1.442578610060970e+00 1.442578610053638e+00 7.33213e-12 1.70989e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.882369112822207e+00 -1.882369112884493e+00 6.22866e-11 1.20757e-10 2 3.314267438694897e-01 3.314267438194563e-01 5.00334e-11 4.29092e-10 3 -1.247102903613203e+00 -1.247102903596901e+00 1.63018e-11 1.68645e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.077850968207820e+00 1.077850968224121e+00 1.63007e-11 3.55371e-10 2 -1.376774112744984e+00 -1.376774112717941e+00 2.70428e-11 1.95095e-10 3 -8.662528293279345e-02 -8.662528290671233e-02 2.60811e-11 2.58963e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.721530618752444e-01 -8.721530618905043e-01 1.52599e-11 7.63593e-09 * 2 5.597513525524422e-01 5.597513526847627e-01 1.32320e-10 5.21559e-09 * 3 6.194151757590818e-01 6.194151757298770e-01 2.92047e-11 5.75807e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.953993669584090e-01 -7.953993669493055e-01 9.10350e-12 5.20051e-09 * 2 -7.918586644893875e-01 -7.918586645105593e-01 2.11718e-11 4.37657e-10 3 8.156693578662362e-01 8.156693578817885e-01 1.55523e-11 2.43780e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -6.508942390518362e-01 -6.508942389365712e-01 1.15265e-10 4.66204e-10 2 -7.850245053628385e-01 -7.850245053897630e-01 2.69245e-11 3.59343e-09 * 3 -7.157354073678456e-01 -7.157354073507955e-01 1.70500e-11 4.04261e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 3.359715649255499e-01 3.359715648152971e-01 1.10253e-10 1.40960e-10 2 -1.287353439927888e+00 -1.287353439938817e+00 1.09284e-11 6.19593e-11 3 6.492739618802268e-02 6.492739615297322e-02 3.50495e-11 1.15886e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 1.359285809801970e+00 1.359285809781542e+00 2.04283e-11 1.20826e-09 2 1.076257552333799e+00 1.076257552346434e+00 1.26354e-11 2.37465e-10 3 1.780087967831735e-01 1.780087967675116e-01 1.56619e-11 2.01116e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -3.344740183178920e+00 -3.344740183218874e+00 3.99543e-11 3.31200e-10 2 2.022618880220935e+00 2.022618880204506e+00 1.64295e-11 2.67768e-10 3 -1.715780713583144e+00 -1.715780713608386e+00 2.52418e-11 5.13655e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -3.169120110565451e+00 -3.169120110506312e+00 5.91385e-11 5.76413e-10 2 -2.280840436951697e+00 -2.280840436969390e+00 1.76938e-11 5.12169e-10 3 1.767941633061987e+00 1.767941633066058e+00 4.07030e-12 7.75531e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.073757077710287e+00 1.073757077716020e+00 5.73275e-12 1.08798e-09 2 -5.643074396564082e-01 -5.643074396664334e-01 1.00252e-11 1.13878e-09 3 -6.699645886883046e-01 -6.699645886394687e-01 4.88358e-11 2.33159e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.403079942133875e+00 1.403079942045771e+00 8.81037e-11 1.63983e-10 2 -1.326865872061076e+00 -1.326865871979880e+00 8.11955e-11 2.16649e-10 3 -1.810075792855392e+00 -1.810075792810141e+00 4.52518e-11 6.49880e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.752801923878366e+00 1.752801923895363e+00 1.69964e-11 3.45324e-10 2 -5.773466862427103e-01 -5.773466861844117e-01 5.82987e-11 1.15441e-10 3 -2.332175715882614e+00 -2.332175715938845e+00 5.62310e-11 2.26678e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -4.943758743515739e-01 -4.943758744087844e-01 5.72105e-11 2.35661e-09 2 5.081302034804424e-01 5.081302034843199e-01 3.87756e-12 7.41343e-10 3 -5.333652101783358e-01 -5.333652101606240e-01 1.77118e-11 2.29120e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.359292336977235e+00 1.359292337076874e+00 9.96392e-11 7.56662e-10 2 3.062548748647594e+00 3.062548748875616e+00 2.28022e-10 5.03910e-10 3 2.871995269690491e+00 2.871995269743921e+00 5.34301e-11 3.91255e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 9.867413915225210e-01 9.867413915723486e-01 4.98276e-11 2.88098e-11 2 -6.772128399981069e-01 -6.772128400592600e-01 6.11531e-11 2.35798e-10 3 -2.250191218163215e+00 -2.250191218139338e+00 2.38769e-11 8.96314e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 1.701093765515052e+00 1.701093765436957e+00 7.80944e-11 2.59133e-10 2 -7.318092674783420e-01 -7.318092675365981e-01 5.82562e-11 6.68134e-10 3 -1.734163434926742e+00 -1.734163434944991e+00 1.82498e-11 6.22403e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.680079099514050e+00 1.680079099515384e+00 1.33360e-12 3.23045e-10 2 -2.364710648246664e+00 -2.364710648250267e+00 3.60378e-12 2.68181e-09 * 3 -6.523480914134812e-01 -6.523480914104083e-01 3.07288e-12 3.06197e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -2.655599005586989e+00 -2.655599005579944e+00 7.04548e-12 4.85309e-10 2 1.929519753669149e+00 1.929519753658294e+00 1.08555e-11 7.91625e-11 3 1.837107042296420e+00 1.837107042259059e+00 3.73610e-11 6.92319e-09 * ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.302744958650403e+00 -1.302744958746832e+00 9.64293e-11 1.13598e-10 2 9.790419011202907e-01 9.790419011945751e-01 7.42845e-11 1.62247e-10 3 1.851777975664969e+00 1.851777975670651e+00 5.68146e-12 2.52671e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -6.557656715256843e-01 -6.557656715714844e-01 4.58000e-11 2.84852e-10 2 -1.543633602890291e-01 -1.543633602229627e-01 6.60665e-11 6.11488e-09 * 3 8.159356112033850e-01 8.159356112319281e-01 2.85432e-11 3.94109e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.210755073569939e+00 -1.210755073556828e+00 1.31108e-11 2.85302e-10 2 6.824731201671986e-01 6.824731201654154e-01 1.78324e-12 1.42483e-09 3 -9.944184083633175e-01 -9.944184083516514e-01 1.16661e-11 4.03189e-09 * ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.055202503357248e+00 1.055202503253442e+00 1.03806e-10 2.64336e-10 2 -6.722431028761298e-01 -6.722431028586630e-01 1.74668e-11 7.78324e-10 3 -1.006094981251456e+00 -1.006094981200899e+00 5.05562e-11 1.35755e-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 = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 5.39825e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Nb | a0 = 3.6040525436401367 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 8.487986963593058e-01 8.487986963713922e-01 1.20863e-11 9.86722e-11 2 9.804732216060302e-01 9.804732216197410e-01 1.37108e-11 4.78573e-10 3 7.349723207595766e-01 7.349723207505549e-01 9.02178e-12 1.47410e-09 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -2.161827082784031e-01 -2.161827082860007e-01 7.59764e-12 7.07474e-10 2 -2.229580132185811e-01 -2.229580132212894e-01 2.70836e-12 9.22962e-10 3 1.024057666397483e+00 1.024057666376534e+00 2.09490e-11 6.12764e-10 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -3.572117970635322e-01 -3.572117971050806e-01 4.15484e-11 6.09945e-10 2 6.708403486014337e-01 6.708403486053692e-01 3.93552e-12 7.12479e-10 3 -3.767297333001377e-01 -3.767297333081122e-01 7.97445e-12 5.56345e-10 ----------------------------------------------------------------------------------------------------- 4 Nb 1 7.716812159153500e-01 7.716812158760197e-01 3.93303e-11 8.70565e-11 2 -2.316101077934598e-01 -2.316101078381953e-01 4.47355e-11 1.59814e-10 3 -2.047152646426857e-01 -2.047152645944793e-01 4.82064e-11 1.01028e-10 ----------------------------------------------------------------------------------------------------- 5 Nb 1 -1.560990208748407e-01 -1.560990208849974e-01 1.01567e-11 4.25590e-11 2 7.969077932198381e-01 7.969077932207304e-01 8.92286e-13 1.89417e-11 3 6.197008442325517e-01 6.197008442410096e-01 8.45790e-12 3.80018e-10 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -4.731002072610322e-01 -4.731002072624361e-01 1.40388e-12 5.67235e-11 2 -2.104199819725933e-01 -2.104199819747786e-01 2.18531e-12 1.24297e-10 3 4.309450625972011e-01 4.309450626046203e-01 7.41918e-12 7.90492e-10 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -8.194327001684053e-01 -8.194327001677673e-01 6.38045e-13 4.19387e-11 2 8.335394191860070e-01 8.335394191487864e-01 3.72207e-11 7.80045e-11 3 2.400145547958728e-02 2.400145549140301e-02 1.18157e-11 5.22066e-10 ----------------------------------------------------------------------------------------------------- 8 Nb 1 -2.374528001908911e-01 -2.374528001901940e-01 6.97026e-13 2.17205e-09 * 2 -7.553569702197516e-01 -7.553569701897851e-01 2.99665e-11 8.19249e-11 3 -5.749341150583581e-01 -5.749341150575099e-01 8.48210e-13 6.58598e-10 ----------------------------------------------------------------------------------------------------- 9 Nb 1 9.587387228629058e-01 9.587387228736450e-01 1.07392e-11 8.34208e-11 2 -3.769976378321116e-01 -3.769976378256988e-01 6.41276e-12 3.45084e-11 3 7.630895095315163e-01 7.630895095347110e-01 3.19467e-12 1.06260e-10 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -1.894177395143704e-01 -1.894177394966013e-01 1.77691e-11 7.93733e-11 2 -7.261929782478167e-01 -7.261929782563538e-01 8.53706e-12 6.48108e-11 3 5.453722961535420e-01 5.453722962386097e-01 8.50677e-11 3.27097e-10 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -5.572810713888758e-01 -5.572810713787927e-01 1.00832e-11 1.93920e-08 * 2 -1.565805178653774e-01 -1.565805178973078e-01 3.19304e-11 1.96648e-10 3 -9.532844411205865e-01 -9.532844411631165e-01 4.25300e-11 2.40462e-10 ----------------------------------------------------------------------------------------------------- 12 Nb 1 -9.403509909463971e-01 -9.403509909557660e-01 9.36895e-12 3.44675e-11 2 -2.987431446303207e-01 -2.987431446244742e-01 5.84649e-12 5.70541e-11 3 -1.400292129634550e+00 -1.400292129627807e+00 6.74305e-12 8.42630e-11 ----------------------------------------------------------------------------------------------------- 13 Nb 1 1.669798140144078e-01 1.669798139990079e-01 1.53999e-11 7.48820e-11 2 -1.422388315319678e-01 -1.422388315850811e-01 5.31133e-11 1.15688e-10 3 1.588937049881579e-01 1.588937050299272e-01 4.17693e-11 2.36370e-09 * ----------------------------------------------------------------------------------------------------- 14 Nb 1 -5.697976674459773e-01 -5.697976674672791e-01 2.13018e-11 2.05016e-09 * 2 -6.685586559469875e-01 -6.685586559349014e-01 1.20861e-11 1.04868e-10 3 3.502360220933637e-01 3.502360221045865e-01 1.12228e-11 2.53481e-10 ----------------------------------------------------------------------------------------------------- 15 Nb 1 1.190287871616820e+00 1.190287871641611e+00 2.47911e-11 4.97604e-11 2 7.925344033787743e-02 7.925344034785363e-02 9.97620e-12 4.08976e-10 3 -1.003234606871584e+00 -1.003234606881570e+00 9.98601e-12 3.62588e-10 ----------------------------------------------------------------------------------------------------- 16 Nb 1 -3.518082226121227e-01 -3.518082226204143e-01 8.29159e-12 1.80679e-10 2 9.108245984900809e-01 9.108245984805325e-01 9.54836e-12 2.14889e-10 3 -3.598725180000847e-01 -3.598725180352903e-01 3.52056e-11 3.53017e-09 * ----------------------------------------------------------------------------------------------------- 17 Nb 1 7.943456591399938e-01 7.943456591243239e-01 1.56699e-11 5.62798e-11 2 1.139066179580139e+00 1.139066179545394e+00 3.47449e-11 6.22311e-10 3 2.904029119254470e-01 2.904029118839175e-01 4.15295e-11 6.45048e-11 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -8.909275944548170e-01 -8.909275944735167e-01 1.86997e-11 1.85343e-10 2 -7.675067044838744e-01 -7.675067046830663e-01 1.99192e-10 2.29733e-09 * 3 3.619219521973868e-01 3.619219521492248e-01 4.81620e-11 5.18150e-10 ----------------------------------------------------------------------------------------------------- 19 Nb 1 -3.795804171130335e-01 -3.795804171194957e-01 6.46216e-12 6.99881e-10 2 6.353198772564586e-01 6.353198772654063e-01 8.94773e-12 6.72215e-11 3 -1.002097749862441e+00 -1.002097749849379e+00 1.30620e-11 4.59347e-10 ----------------------------------------------------------------------------------------------------- 20 Nb 1 1.015486511902715e+00 1.015486511921532e+00 1.88172e-11 6.15668e-11 2 -2.998364218338293e-01 -2.998364218299314e-01 3.89794e-12 1.22738e-10 3 -1.004318651284877e+00 -1.004318651311544e+00 2.66671e-11 5.22316e-10 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -1.373228427574896e-01 -1.373228427475051e-01 9.98451e-12 2.87141e-11 2 6.283679965436269e-02 6.283679972311552e-02 6.87528e-11 2.15745e-10 3 -1.916641645831084e-01 -1.916641645873225e-01 4.21405e-12 2.51381e-10 ----------------------------------------------------------------------------------------------------- 22 Nb 1 3.958138051291238e-01 3.958138051582143e-01 2.90905e-11 1.72960e-09 2 -8.444794127756061e-01 -8.444794127529139e-01 2.26922e-11 7.24250e-11 3 4.558557438236449e-01 4.558557439319447e-01 1.08300e-10 1.75448e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -4.807777215033517e-01 -4.807777214995972e-01 3.75450e-12 1.74536e-10 2 3.773408276292603e-01 3.773408276213326e-01 7.92771e-12 1.19380e-11 3 -6.640936328556941e-01 -6.640936328693499e-01 1.36557e-11 3.96724e-11 ----------------------------------------------------------------------------------------------------- 24 Nb 1 2.357633865247741e-01 2.357633865258530e-01 1.07889e-12 1.27816e-09 2 5.048662025627295e-01 5.048662026168279e-01 5.40984e-11 7.99009e-11 3 6.542982478575267e-01 6.542982478524612e-01 5.06550e-12 1.33338e-10 ----------------------------------------------------------------------------------------------------- 25 Nb 1 5.181951340816935e-01 5.181951340765506e-01 5.14289e-12 1.10724e-10 2 6.939155112185336e-02 6.939155111360862e-02 8.24474e-12 1.32477e-10 3 3.333281360726420e-01 3.333281360713769e-01 1.26510e-12 7.50635e-10 ----------------------------------------------------------------------------------------------------- 26 Nb 1 9.098551733596133e-01 9.098551734148874e-01 5.52741e-11 3.26983e-11 2 -2.909286181044536e-01 -2.909286180933339e-01 1.11197e-11 1.78501e-09 3 1.719925988646947e+00 1.719925988669523e+00 2.25753e-11 9.44085e-10 ----------------------------------------------------------------------------------------------------- 27 Nb 1 -3.596406114088075e-01 -3.596406114246770e-01 1.58694e-11 1.33566e-10 2 2.933753658314908e-01 2.933753658057672e-01 2.57236e-11 3.47148e-10 3 -9.873584158694216e-01 -9.873584158487186e-01 2.07030e-11 6.51713e-10 ----------------------------------------------------------------------------------------------------- 28 Nb 1 8.909717340214537e-01 8.909717340264499e-01 4.99623e-12 7.94744e-11 2 -9.358836491031628e-01 -9.358836491014807e-01 1.68210e-12 1.09559e-10 3 -6.520875961310910e-01 -6.520875961206501e-01 1.04409e-11 8.09035e-11 ----------------------------------------------------------------------------------------------------- 29 Nb 1 -8.002864187120305e-01 -8.002864187443807e-01 3.23501e-11 1.80796e-10 2 2.476215216584303e-01 2.476215216591752e-01 7.44876e-13 1.31758e-09 3 1.599871528041009e+00 1.599871527991209e+00 4.97993e-11 1.41663e-10 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -2.446797599064306e-01 -2.446797599589980e-01 5.25674e-11 1.45815e-11 2 -2.576208006732625e-01 -2.576208006940727e-01 2.08102e-11 1.08094e-10 3 6.078600124510449e-01 6.078600124369038e-01 1.41411e-11 4.04079e-11 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -8.225225653854782e-01 -8.225225653911299e-01 5.65170e-12 1.05683e-10 2 3.929727787888612e-01 3.929727788206891e-01 3.18279e-11 3.10066e-10 3 -6.338136829505285e-01 -6.338136829494193e-01 1.10922e-12 1.10110e-10 ----------------------------------------------------------------------------------------------------- 32 Nb 1 2.869551320581293e-01 2.869551320602921e-01 2.16283e-12 1.37689e-10 2 -8.087174792916967e-01 -8.087174792924982e-01 8.01470e-13 1.63503e-10 3 -6.662367010834795e-01 -6.662367010909314e-01 7.45182e-12 2.15561e-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 = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 1.09415e-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. MIXED STRUCTURE -- Species = C Fe Nb | a0 = 3.6119383212399043 | (Configuration in file "config-CFeNb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 2.541899576232998e+00 2.541899576224741e+00 8.25651e-12 4.88538e-11 2 2.140340088034674e+00 2.140340088032072e+00 2.60236e-12 1.76697e-10 3 1.187079343517861e+00 1.187079343511839e+00 6.02163e-12 1.53895e-10 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -1.957577590473674e+00 -1.957577590497630e+00 2.39562e-11 9.06266e-10 2 -2.071173034091157e+00 -2.071173034071706e+00 1.94511e-11 1.07710e-10 3 2.066533520766294e+00 2.066533520783480e+00 1.71858e-11 1.66534e-10 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -4.395850024092080e-01 -4.395850024248716e-01 1.56636e-11 5.36555e-11 2 1.657538223671966e+00 1.657538223603361e+00 6.86053e-11 2.30227e-10 3 -9.826979039313546e-01 -9.826979039415751e-01 1.02205e-11 1.09715e-09 ----------------------------------------------------------------------------------------------------- 4 C 1 1.875204284447773e+00 1.875204284449691e+00 1.91802e-12 7.07212e-11 2 -1.103199275235489e+00 -1.103199275251772e+00 1.62834e-11 8.53422e-09 * 3 -1.494015238200532e+00 -1.494015238086845e+00 1.13687e-10 5.04554e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -3.150745818511693e+00 -3.150745818494523e+00 1.71707e-11 2.56955e-10 2 6.574058827340171e-01 6.574058827291182e-01 4.89897e-12 2.63583e-10 3 -6.683817491748355e-01 -6.683817491807443e-01 5.90883e-12 7.44485e-09 * ----------------------------------------------------------------------------------------------------- 6 Fe 1 1.734561238048935e+00 1.734561238052075e+00 3.14038e-12 2.62041e-11 2 -3.183019336473970e+00 -3.183019336494189e+00 2.02189e-11 3.12821e-11 3 -4.973185980894741e+00 -4.973185980944044e+00 4.93037e-11 1.58882e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.156525733554095e+00 1.156525733525454e+00 2.86418e-11 2.26237e-10 2 9.367679453664570e-01 9.367679453667822e-01 3.25184e-13 2.18197e-10 3 4.504001135492559e+00 4.504001135461396e+00 3.11635e-11 1.94424e-09 ----------------------------------------------------------------------------------------------------- 8 C 1 -5.153222397054345e+00 -5.153222396896764e+00 1.57582e-10 5.09921e-11 2 -1.615387389817390e+00 -1.615387389831435e+00 1.40452e-11 4.59946e-10 3 -3.993191504203235e+00 -3.993191504202572e+00 6.63025e-13 1.98569e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 -1.015372871837347e+00 -1.015372871856993e+00 1.96454e-11 4.07900e-11 2 5.727882561189006e-01 5.727882561313814e-01 1.24808e-11 1.59208e-10 3 9.591898718975919e-02 9.591898721184978e-02 2.20906e-11 3.25500e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 2.687112208276456e+00 2.687112208331822e+00 5.53659e-11 2.58718e-09 * 2 2.495507175516396e+00 2.495507175465463e+00 5.09326e-11 7.75002e-11 3 5.523241359291082e-01 5.523241359124749e-01 1.66334e-11 4.79782e-09 * ----------------------------------------------------------------------------------------------------- 11 C 1 9.021181585764009e-01 9.021181585607377e-01 1.56631e-11 8.30622e-09 * 2 -2.356429555945220e+00 -2.356429555973226e+00 2.80060e-11 1.67828e-10 3 6.069088797078345e+00 6.069088797049518e+00 2.88276e-11 2.02205e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 2.333783033190960e+00 2.333783033191792e+00 8.31779e-13 2.05685e-10 2 -2.568086176224892e+00 -2.568086176296490e+00 7.15978e-11 4.48892e-10 3 -1.040433846184034e+00 -1.040433846177920e+00 6.11355e-12 1.61494e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -4.484356701953680e+00 -4.484356701982837e+00 2.91571e-11 3.84889e-10 2 -1.189745652961697e-01 -1.189745653489822e-01 5.28125e-11 7.63863e-11 3 -2.158087429292099e+00 -2.158087429155744e+00 1.36355e-10 8.39955e-11 ----------------------------------------------------------------------------------------------------- 14 Nb 1 -1.193140201888154e+00 -1.193140201865511e+00 2.26437e-11 2.61897e-10 2 -1.401372568027405e+00 -1.401372568011937e+00 1.54683e-11 7.23064e-10 3 8.471973101112515e-01 8.471973101255814e-01 1.43299e-11 1.46791e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.994296401626046e+00 2.994296401671672e+00 4.56262e-11 1.76721e-10 2 2.170791127844843e+00 2.170791127858422e+00 1.35794e-11 1.23050e-09 3 8.896488635474503e+00 8.896488635490941e+00 1.64384e-11 4.37643e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -5.701787583218956e-01 -5.701787583093172e-01 1.25784e-11 5.79896e-11 2 6.741112379112868e+00 6.741112379076654e+00 3.62137e-11 4.50142e-10 3 -4.602861792879970e+00 -4.602861792851532e+00 2.84386e-11 4.96106e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 1.420049571578990e+00 1.420049571582975e+00 3.98548e-12 8.50000e-11 2 7.381547760252337e-01 7.381547760273889e-01 2.15516e-12 7.67501e-11 3 2.162662871796488e+00 2.162662871801317e+00 4.82947e-12 2.52213e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 2.936795756794484e+00 2.936795756544452e+00 2.50031e-10 6.60040e-10 2 3.500193844061602e-01 3.500193843136473e-01 9.25128e-11 4.95847e-09 * 3 -5.634869442975141e-01 -5.634869442921661e-01 5.34806e-12 1.90270e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -2.524321724754414e+00 -2.524321724748017e+00 6.39755e-12 8.66440e-11 2 9.010159003663110e-01 9.010159003795888e-01 1.32778e-11 6.13998e-11 3 -3.172977759992156e+00 -3.172977759999589e+00 7.43272e-12 1.58988e-10 ----------------------------------------------------------------------------------------------------- 20 Nb 1 2.041432215236808e+00 2.041432215259150e+00 2.23421e-11 3.01873e-10 2 -4.095813579043532e-01 -4.095813578872582e-01 1.70950e-11 2.82190e-10 3 -1.772592601292009e+00 -1.772592601274202e+00 1.78078e-11 2.11833e-10 ----------------------------------------------------------------------------------------------------- 21 Nb 1 2.144754819673804e-01 2.144754819561413e-01 1.12391e-11 3.29161e-09 * 2 2.333709622552633e+00 2.333709622555266e+00 2.63256e-12 3.81892e-10 3 5.799821948906178e-01 5.799821949001560e-01 9.53826e-12 6.55304e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 1.562381248844196e+00 1.562381248809684e+00 3.45117e-11 2.70706e-09 * 2 -8.503366430349975e-01 -8.503366429976968e-01 3.73006e-11 5.37182e-09 * 3 -1.069642565227960e+00 -1.069642565200483e+00 2.74771e-11 4.83764e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -1.156245813736668e+00 -1.156245813736399e+00 2.69562e-13 5.49805e-11 2 1.221657009384719e+00 1.221657009380852e+00 3.86757e-12 4.72817e-10 3 -1.006825714326010e+00 -1.006825714323639e+00 2.37121e-12 1.11556e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.499385015869461e+00 1.499385015877131e+00 7.66964e-12 7.26657e-11 2 1.906406412459631e+00 1.906406412485177e+00 2.55465e-11 6.15346e-09 * 3 -1.025873747289634e+00 -1.025873747177383e+00 1.12251e-10 1.44661e-09 ----------------------------------------------------------------------------------------------------- 25 Nb 1 2.379334082691090e+00 2.379334082713021e+00 2.19313e-11 1.67923e-09 2 3.249356635865257e-02 3.249356634050102e-02 1.81515e-11 1.29154e-10 3 3.723287207565166e-01 3.723287207393520e-01 1.71645e-11 1.28171e-09 ----------------------------------------------------------------------------------------------------- 26 Nb 1 1.497273747483232e-01 1.497273747490901e-01 7.66887e-13 2.55755e-11 2 -1.266187600158149e+00 -1.266187600157888e+00 2.61124e-13 2.32250e-10 3 -2.285665262137063e-01 -2.285665262204339e-01 6.72759e-12 1.07476e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -2.114121196637755e+00 -2.114121196565249e+00 7.25056e-11 2.72319e-10 2 6.922845890016166e-01 6.922845889594005e-01 4.22161e-11 2.44483e-09 * 3 2.110038748214607e+00 2.110038748160908e+00 5.36993e-11 2.79864e-10 ----------------------------------------------------------------------------------------------------- 28 Nb 1 1.328316676039389e+00 1.328316676075862e+00 3.64726e-11 4.35649e-11 2 -1.377000022828971e+00 -1.377000022805254e+00 2.37173e-11 1.31220e-09 3 -9.401422314366907e-01 -9.401422314264696e-01 1.02212e-11 1.61099e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -5.449308115418633e+00 -5.449308115453316e+00 3.46825e-11 1.02646e-10 2 -1.097522270638574e+01 -1.097522270637511e+01 1.06279e-11 1.50628e-10 3 -3.359917428564115e+00 -3.359917428586599e+00 2.24842e-11 1.06881e-09 ----------------------------------------------------------------------------------------------------- 30 Nb 1 6.894581672617528e-01 6.894581672305535e-01 3.11993e-11 9.25554e-11 2 -4.389437419713376e-01 -4.389437419413646e-01 2.99730e-11 5.47446e-10 3 1.108512074136451e+00 1.108512074108957e+00 2.74938e-11 8.67058e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 3.922890980765321e-01 3.922890980985395e-01 2.20074e-11 2.08350e-08 * 2 -9.476063731321875e-01 -9.476063730987797e-01 3.34078e-11 3.20967e-10 3 -1.250237710703702e+00 -1.250237710709546e+00 5.84377e-12 3.90176e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -1.630969130064604e+00 -1.630969130059243e+00 5.36149e-12 1.91013e-10 2 5.134528007572351e+00 5.134528007601067e+00 2.87157e-11 2.45100e-10 3 3.750962198749937e+00 3.750962198800718e+00 5.07812e-11 2.99583e-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 = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 5.58620e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.79951e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.79951e-09 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.