!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 1.092309802999561e+00 1.86919e-11 1.57389e-10 2 1.319831845406630e+00 1.319831845371252e+00 3.53775e-11 2.86914e-10 3 1.328900843551863e+00 1.328900843553704e+00 1.84097e-12 4.16074e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 1.492183003657831e-01 1.492183004268250e-01 6.10419e-11 3.04265e-10 2 1.026998871287893e-01 1.026998870957557e-01 3.30336e-11 1.63226e-10 3 -2.288644426060682e+00 -2.288644426029759e+00 3.09237e-11 4.48861e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.448196700771615e+00 -1.448196700755468e+00 1.61471e-11 4.80830e-10 2 -8.832314796931384e-01 -8.832314796440169e-01 4.91215e-11 1.29760e-10 3 1.658459070372974e-01 1.658459070335185e-01 3.77889e-12 6.75196e-09 * ----------------------------------------------------------------------------------------------------- 4 C 1 -3.628311895528528e+00 -3.628311895489188e+00 3.93396e-11 2.30563e-10 2 -4.591922040341706e-01 -4.591922039884686e-01 4.57021e-11 9.79615e-11 3 -1.207589794909647e+00 -1.207589794913512e+00 3.86513e-12 1.68193e-09 ----------------------------------------------------------------------------------------------------- 5 C 1 6.858701814828647e-01 6.858701814655958e-01 1.72690e-11 5.21551e-09 * 2 -5.153107337757361e-01 -5.153107337906407e-01 1.49046e-11 2.98697e-09 * 3 -2.258894181617966e+00 -2.258894181603336e+00 1.46305e-11 1.34193e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 2.110833656452518e-01 2.110833656347577e-01 1.04941e-11 1.08346e-10 2 -1.117054731537882e+00 -1.117054731562424e+00 2.45419e-11 2.14581e-10 3 -4.880986281790642e-01 -4.880986281824096e-01 3.34538e-12 2.66460e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 3.431912044599729e-01 3.431912044416420e-01 1.83308e-11 2.27232e-10 2 -2.569399759681310e+00 -2.569399759820187e+00 1.38877e-10 4.56987e-10 3 -7.952247948112268e-01 -7.952247947267588e-01 8.44680e-11 2.95032e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 5.473821328082631e-02 5.473821327984941e-02 9.76906e-13 4.11137e-10 2 1.563464168237531e+00 1.563464168207171e+00 3.03602e-11 6.58409e-09 * 3 7.934801717528019e-01 7.934801717844646e-01 3.16627e-11 3.58603e-09 * ----------------------------------------------------------------------------------------------------- 9 C 1 -3.464296251829413e+00 -3.464296251812412e+00 1.70015e-11 1.64538e-10 2 -3.424179774438360e+00 -3.424179774506297e+00 6.79372e-11 4.08634e-09 * 3 5.112566877315827e-02 5.112566879851265e-02 2.53544e-11 1.12633e-09 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.408664807263553e+00 -1.408664807241615e+00 2.19380e-11 6.03242e-09 * 2 7.681547641080305e+00 7.681547641087697e+00 7.39142e-12 3.10129e-10 3 -4.728738626883657e+00 -4.728738626816174e+00 6.74829e-11 4.05907e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.218321585503148e+00 -3.218321585512850e+00 9.70157e-12 4.28138e-10 2 -4.704251305214637e+00 -4.704251305202258e+00 1.23785e-11 1.47930e-09 3 -1.919712299717569e+00 -1.919712299647471e+00 7.00984e-11 4.96586e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.993055351985395e+00 -2.993055351978999e+00 6.39533e-12 6.82463e-11 2 1.325975386621440e+00 1.325975386641831e+00 2.03912e-11 5.36149e-11 3 9.093392470107302e-01 9.093392470067667e-01 3.96350e-12 1.17794e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 4.590136052329797e+00 4.590136052379195e+00 4.93987e-11 9.23670e-11 2 -1.663281311194812e+00 -1.663281311198486e+00 3.67395e-12 6.12890e-09 * 3 -7.883992716583985e+00 -7.883992716638251e+00 5.42659e-11 2.81546e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 1.546639137506575e+00 1.546639137487962e+00 1.86131e-11 3.90967e-11 2 1.382080087498057e-01 1.382080087545607e-01 4.75503e-12 5.50909e-11 3 -1.453227614319255e+00 -1.453227614355804e+00 3.65483e-11 1.69856e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 8.683784956447388e+00 8.683784956459041e+00 1.16529e-11 1.96483e-11 2 -5.423129982879896e+00 -5.423129982923349e+00 4.34532e-11 1.58109e-10 3 -3.414020328086456e-01 -3.414020327749163e-01 3.37294e-11 2.01227e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 -5.498095100814597e+00 -5.498095100716462e+00 9.81348e-11 1.64959e-10 2 1.051576875626454e+01 1.051576875639038e+01 1.25835e-10 5.36497e-10 3 6.363587109935056e+00 6.363587109936400e+00 1.34381e-12 2.83725e-09 * ----------------------------------------------------------------------------------------------------- 17 C 1 -2.888011769395275e+00 -2.888011769445523e+00 5.02478e-11 2.30434e-10 2 -3.584056127144209e+00 -3.584056127075599e+00 6.86100e-11 3.04113e-10 3 -1.094685429342641e+00 -1.094685429343691e+00 1.04938e-12 1.23886e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 1.281709178602168e+00 1.281709178635525e+00 3.33569e-11 2.65090e-10 2 2.089589182527954e+00 2.089589182491761e+00 3.61937e-11 2.09119e-10 3 -1.760938938127330e+00 -1.760938938121224e+00 6.10623e-12 9.48792e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 7.049561763120469e-01 7.049561764581479e-01 1.46101e-10 1.11532e-10 2 -2.849817383678894e+00 -2.849817383787307e+00 1.08413e-10 1.44813e-10 3 2.486429193571412e+00 2.486429193608130e+00 3.67173e-11 4.86548e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -2.087024528990674e+00 -2.087024529025630e+00 3.49556e-11 1.84663e-10 2 1.905507169858700e+00 1.905507169813224e+00 4.54763e-11 4.28747e-10 3 2.882481502802701e+00 2.882481502799062e+00 3.63931e-12 1.96582e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 8.950418697317337e-01 8.950418696645549e-01 6.71788e-11 7.36200e-10 2 -4.380691667954360e+00 -4.380691668003978e+00 4.96181e-11 1.03545e-09 3 2.298247760613393e+00 2.298247760539094e+00 7.42988e-11 1.80707e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 6.172679944024334e+00 6.172679944046712e+00 2.23785e-11 8.50164e-11 2 2.886466094621678e+00 2.886466094636861e+00 1.51825e-11 5.95104e-10 3 3.606962500981025e+00 3.606962501059746e+00 7.87206e-11 2.16217e-09 * ----------------------------------------------------------------------------------------------------- 23 C 1 -1.080359088745013e+00 -1.080359088734548e+00 1.04645e-11 5.54734e-10 2 4.007065666977156e-01 4.007065666945401e-01 3.17552e-12 1.97772e-10 3 -1.587128448527770e+00 -1.587128448498973e+00 2.87976e-11 1.38803e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 2.741910355162985e-01 2.741910354649044e-01 5.13941e-11 1.01068e-10 2 5.072928420244481e-01 5.072928420899196e-01 6.54715e-11 4.23683e-10 3 6.379951497778881e-01 6.379951497652097e-01 1.26784e-11 3.18643e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 1.450093812178269e-01 1.450093812140767e-01 3.75011e-12 4.76543e-10 2 -1.320626169395917e+00 -1.320626169425118e+00 2.92009e-11 6.04163e-09 * 3 -1.732980136309610e+00 -1.732980136316061e+00 6.45084e-12 5.89031e-11 ----------------------------------------------------------------------------------------------------- 26 C 1 1.970944259947623e+00 1.970944259924138e+00 2.34845e-11 9.53340e-11 2 2.387488445374495e+00 2.387488445373963e+00 5.32019e-13 1.19137e-10 3 -2.776032647115899e+00 -2.776032647228021e+00 1.12121e-10 7.41383e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.445179853430826e+00 -4.445179853442622e+00 1.17959e-11 9.11067e-11 2 7.159567039637784e-01 7.159567039950032e-01 3.12248e-11 4.72150e-10 3 2.367241153932202e+00 2.367241153888521e+00 4.36819e-11 2.56977e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.436705479245375e+00 -2.436705479196949e+00 4.84262e-11 3.03188e-10 2 2.496987873121324e-01 2.496987872825826e-01 2.95498e-11 1.00147e-08 * 3 4.099964378569751e+00 4.099964378571372e+00 1.62004e-12 1.35532e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.263001257645251e-02 9.263001274314102e-02 1.66689e-10 3.64943e-10 2 -3.175489405882153e+00 -3.175489405944137e+00 6.19838e-11 2.20970e-10 3 3.241923858147287e-01 3.241923858854179e-01 7.06892e-11 2.20635e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 3.282266703548638e+00 3.282266703534938e+00 1.36997e-11 2.95060e-10 2 -5.810755411889370e-01 -5.810755412010684e-01 1.21314e-11 8.74052e-10 3 -2.973366291119746e-01 -2.973366290961016e-01 1.58729e-11 6.99269e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 2.882509911870786e-01 2.882509911688598e-01 1.82188e-11 7.76337e-11 2 9.345825145784814e-01 9.345825145222350e-01 5.62465e-11 1.50357e-10 3 -5.600674484472226e-01 -5.600674484617199e-01 1.44973e-11 2.32865e-09 * ----------------------------------------------------------------------------------------------------- 32 C 1 2.131571646339881e+00 2.131571646356845e+00 1.69647e-11 1.24024e-10 2 1.926003577245986e+00 1.926003577256952e+00 1.09668e-11 8.11158e-11 3 4.858901818750139e+00 4.858901818868161e+00 1.18022e-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 9.439568458590686e-01 1.12358e-10 1.86368e-10 2 9.844687397565185e-01 9.844687397403811e-01 1.61374e-11 1.46384e-10 3 1.279105474574427e+00 1.279105474607139e+00 3.27118e-11 4.84576e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.166059184833036e-01 -2.166059184740801e-01 9.22348e-12 3.00154e-09 * 2 4.062542898341365e-01 4.062542897408108e-01 9.33257e-11 2.24459e-10 3 1.255845798544515e+00 1.255845798542856e+00 1.65934e-12 2.36745e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -1.087688937002345e+00 -1.087688936992385e+00 9.95914e-12 2.67498e-10 2 1.035840019645757e+00 1.035840019650129e+00 4.37117e-12 9.02851e-10 3 2.123836225904999e-01 2.123836225609219e-01 2.95780e-11 8.12193e-09 * ----------------------------------------------------------------------------------------------------- 4 Fe 1 1.654150869226827e+00 1.654150869166302e+00 6.05258e-11 9.32838e-11 2 -7.540329670020594e-02 -7.540329669942299e-02 7.82957e-13 3.38478e-11 3 -9.060661645287140e-01 -9.060661644766898e-01 5.20243e-11 8.11418e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -2.432752546510352e-01 -2.432752546279430e-01 2.30922e-11 1.96039e-10 2 1.253915643446898e+00 1.253915643500395e+00 5.34970e-11 1.61549e-10 3 8.330503173676235e-01 8.330503172973782e-01 7.02453e-11 1.57295e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -6.670429519302151e-01 -6.670429519263803e-01 3.83482e-12 4.65382e-10 2 -4.250603459381578e-01 -4.250603458834942e-01 5.46636e-11 1.56023e-10 3 1.029629149643432e+00 1.029629149654135e+00 1.07034e-11 8.48310e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.190650673338283e+00 -1.190650673341846e+00 3.56315e-12 4.26389e-10 2 1.289833271428641e+00 1.289833271384450e+00 4.41907e-11 5.56475e-11 3 4.276295852335742e-01 4.276295854302695e-01 1.96695e-10 3.07350e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 2.545840350877908e+00 2.545840350784383e+00 9.35247e-11 1.91864e-09 2 -2.769037213557172e-01 -2.769037214541279e-01 9.84108e-11 3.57357e-10 3 -2.060494386696792e+00 -2.060494386811737e+00 1.14945e-10 5.75802e-11 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.349982936132957e+00 1.349982936153910e+00 2.09535e-11 9.07367e-10 2 -3.596861659357865e-01 -3.596861659237610e-01 1.20254e-11 9.39973e-11 3 1.411601483916540e+00 1.411601483942879e+00 2.63385e-11 1.25064e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 1.600930080134597e-01 1.600930080062183e-01 7.24146e-12 1.27914e-10 2 -1.394316313918164e+00 -1.394316313955495e+00 3.73312e-11 4.30610e-10 3 1.442578610060970e+00 1.442578610053640e+00 7.33058e-12 1.70989e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.882369112822207e+00 -1.882369112884490e+00 6.22837e-11 1.20753e-10 2 3.314267438694897e-01 3.314267438194566e-01 5.00331e-11 4.29092e-10 3 -1.247102903613203e+00 -1.247102903625852e+00 1.26488e-11 5.74207e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.077850968207820e+00 1.077850968224122e+00 1.63014e-11 3.55371e-10 2 -1.376774112744984e+00 -1.376774112717943e+00 2.70415e-11 1.95094e-10 3 -8.662528293279345e-02 -8.662528290671241e-02 2.60810e-11 2.58963e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.721530618752446e-01 -8.721530618905039e-01 1.52593e-11 7.63593e-09 * 2 5.597513525524421e-01 5.597513526847623e-01 1.32320e-10 5.21559e-09 * 3 6.194151757590817e-01 6.194151757298775e-01 2.92042e-11 5.75808e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.953993669584090e-01 -7.953993669493051e-01 9.10383e-12 5.20051e-09 * 2 -7.918586644893875e-01 -7.918586645105596e-01 2.11722e-11 4.37657e-10 3 8.156693578662362e-01 8.156693578820871e-01 1.58509e-11 2.42460e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -6.508942390518362e-01 -6.508942389365716e-01 1.15265e-10 4.66204e-10 2 -7.850245053628385e-01 -7.850245053897627e-01 2.69241e-11 3.59343e-09 * 3 -7.157354073678456e-01 -7.157354073507963e-01 1.70493e-11 4.04261e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 3.359715649255497e-01 3.359715648152973e-01 1.10252e-10 1.40959e-10 2 -1.287353439927888e+00 -1.287353439938818e+00 1.09293e-11 6.19593e-11 3 6.492739618802260e-02 6.492739615297317e-02 3.50494e-11 1.15886e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 1.359285809801970e+00 1.359285809781541e+00 2.04290e-11 1.20826e-09 2 1.076257552333799e+00 1.076257552346435e+00 1.26363e-11 2.37466e-10 3 1.780087967831735e-01 1.780087967675117e-01 1.56618e-11 2.01116e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -3.344740183178920e+00 -3.344740183218877e+00 3.99574e-11 3.31200e-10 2 2.022618880220935e+00 2.022618880204508e+00 1.64273e-11 2.67767e-10 3 -1.715780713583144e+00 -1.715780713608387e+00 2.52434e-11 5.13655e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -3.169120110565451e+00 -3.169120110506315e+00 5.91363e-11 5.76413e-10 2 -2.280840436951697e+00 -2.280840436969393e+00 1.76965e-11 5.12170e-10 3 1.767941633061987e+00 1.767941633066040e+00 4.05254e-12 7.75344e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.073757077710287e+00 1.073757077716019e+00 5.73208e-12 1.08798e-09 2 -5.643074396564082e-01 -5.643074396664332e-01 1.00250e-11 1.13878e-09 3 -6.699645886883046e-01 -6.699645886394683e-01 4.88363e-11 2.33159e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.403079942133875e+00 1.403079942045773e+00 8.81024e-11 1.63982e-10 2 -1.326865872061076e+00 -1.326865871979881e+00 8.11946e-11 2.16648e-10 3 -1.810075792855392e+00 -1.810075792810142e+00 4.52505e-11 6.49879e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.752801923878366e+00 1.752801923895364e+00 1.69977e-11 3.45325e-10 2 -5.773466862427103e-01 -5.773466861844122e-01 5.82981e-11 1.15440e-10 3 -2.332175715882614e+00 -2.332175715938847e+00 5.62337e-11 2.26675e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -4.943758743515739e-01 -4.943758744087849e-01 5.72110e-11 2.35661e-09 2 5.081302034804424e-01 5.081302034843206e-01 3.87823e-12 7.41344e-10 3 -5.333652101783358e-01 -5.333652101606245e-01 1.77113e-11 2.29121e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.359292336977235e+00 1.359292337076875e+00 9.96405e-11 7.56664e-10 2 3.062548748647594e+00 3.062548748875618e+00 2.28024e-10 5.03911e-10 3 2.871995269690491e+00 2.871995269743924e+00 5.34328e-11 3.91255e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 9.867413915225210e-01 9.867413915723497e-01 4.98287e-11 2.88103e-11 2 -6.772128399981069e-01 -6.772128400592607e-01 6.11539e-11 2.35798e-10 3 -2.250191218163215e+00 -2.250191218139341e+00 2.38742e-11 8.96310e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 1.701093765515052e+00 1.701093765436958e+00 7.80935e-11 2.59134e-10 2 -7.318092674783420e-01 -7.318092675365988e-01 5.82568e-11 6.68135e-10 3 -1.734163434926742e+00 -1.734163434944993e+00 1.82512e-11 6.22402e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.680079099514050e+00 1.680079099515385e+00 1.33515e-12 3.23046e-10 2 -2.364710648246664e+00 -2.364710648250266e+00 3.60245e-12 2.68181e-09 * 3 -6.523480914134812e-01 -6.523480914104087e-01 3.07243e-12 3.06197e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -2.655599005586989e+00 -2.655599005579946e+00 7.04281e-12 4.85311e-10 2 1.929519753669149e+00 1.929519753658295e+00 1.08538e-11 7.91629e-11 3 1.837107042296420e+00 1.837107042259058e+00 3.73619e-11 6.92319e-09 * ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.302744958650403e+00 -1.302744958746833e+00 9.64302e-11 1.13599e-10 2 9.790419011202907e-01 9.790419011945758e-01 7.42851e-11 1.62247e-10 3 1.851777975664969e+00 1.851777975670650e+00 5.68035e-12 2.52671e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -6.557656715256843e-01 -6.557656715714848e-01 4.58005e-11 2.84852e-10 2 -1.543633602890291e-01 -1.543633602237124e-01 6.53167e-11 6.12564e-09 * 3 8.159356112033850e-01 8.159356112319287e-01 2.85437e-11 3.94110e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.210755073569939e+00 -1.210755073556829e+00 1.31095e-11 2.85302e-10 2 6.824731201671986e-01 6.824731201654162e-01 1.78246e-12 1.42483e-09 3 -9.944184083633175e-01 -9.944184083516512e-01 1.16663e-11 4.03189e-09 * ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.055202503357248e+00 1.055202503335724e+00 2.15234e-11 1.22648e-10 2 -6.722431028761298e-01 -6.722431028586635e-01 1.74663e-11 7.78324e-10 3 -1.006094981251456e+00 -1.006094981200900e+00 5.05556e-11 1.35754e-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 8.487986963713929e-01 1.20871e-11 9.86718e-11 2 9.804732216060302e-01 9.804732216197419e-01 1.37117e-11 4.78572e-10 3 7.349723207595766e-01 7.349723207505543e-01 9.02234e-12 1.47410e-09 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -2.161827082784031e-01 -2.161827082860009e-01 7.59778e-12 7.07474e-10 2 -2.229580132185811e-01 -2.229580132212893e-01 2.70825e-12 9.22962e-10 3 1.024057666397483e+00 1.024057666376533e+00 2.09497e-11 6.12764e-10 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -3.572117970635205e-01 -3.572117971050808e-01 4.15603e-11 6.09945e-10 2 6.708403486014344e-01 6.708403486053697e-01 3.93530e-12 7.12479e-10 3 -3.767297333001488e-01 -3.767297333081119e-01 7.96313e-12 5.56345e-10 ----------------------------------------------------------------------------------------------------- 4 Nb 1 7.716812159153500e-01 7.716812158760191e-01 3.93309e-11 8.70571e-11 2 -2.316101077934598e-01 -2.316101078381951e-01 4.47353e-11 1.59814e-10 3 -2.047152646426857e-01 -2.047152645944794e-01 4.82063e-11 1.01028e-10 ----------------------------------------------------------------------------------------------------- 5 Nb 1 -1.560990208748525e-01 -1.560990208849976e-01 1.01451e-11 4.25588e-11 2 7.969077932198376e-01 7.969077932207309e-01 8.93285e-13 1.89421e-11 3 6.197008442325628e-01 6.197008442410094e-01 8.44658e-12 3.80018e-10 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -4.731002072610322e-01 -4.731002072624366e-01 1.40438e-12 5.67235e-11 2 -2.104199819725933e-01 -2.104199819747787e-01 2.18547e-12 1.24297e-10 3 4.309450625972011e-01 4.309450626046207e-01 7.41956e-12 7.90492e-10 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -8.194327001684053e-01 -8.194327001677679e-01 6.37379e-13 4.19383e-11 2 8.335394191860070e-01 8.335394191487872e-01 3.72199e-11 7.80043e-11 3 2.400145547958728e-02 2.400145549140300e-02 1.18157e-11 5.22066e-10 ----------------------------------------------------------------------------------------------------- 8 Nb 1 -2.374528001908911e-01 -2.374528001901939e-01 6.97192e-13 2.17205e-09 * 2 -7.553569702197516e-01 -7.553569701897856e-01 2.99659e-11 8.19255e-11 3 -5.749341150583581e-01 -5.749341150575104e-01 8.47766e-13 6.58598e-10 ----------------------------------------------------------------------------------------------------- 9 Nb 1 9.587387228629058e-01 9.587387228736459e-01 1.07401e-11 8.34208e-11 2 -3.769976378321116e-01 -3.769976378256989e-01 6.41270e-12 3.45082e-11 3 7.630895095315163e-01 7.630895095347117e-01 3.19533e-12 1.06260e-10 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -1.894177395143704e-01 -1.894177394966016e-01 1.77688e-11 7.93733e-11 2 -7.261929782478167e-01 -7.261929782563541e-01 8.53739e-12 6.48112e-11 3 5.453722961535420e-01 5.453722962386096e-01 8.50676e-11 3.27097e-10 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -5.572810713888758e-01 -5.572810713787923e-01 1.00835e-11 1.93920e-08 * 2 -1.565805178653774e-01 -1.565805178973080e-01 3.19306e-11 1.96648e-10 3 -9.532844411205865e-01 -9.532844411631172e-01 4.25306e-11 2.40462e-10 ----------------------------------------------------------------------------------------------------- 12 Nb 1 -9.403509909463971e-01 -9.403509909557669e-01 9.36984e-12 3.44675e-11 2 -2.987431446303207e-01 -2.987431446244744e-01 5.84632e-12 5.70540e-11 3 -1.400292129634550e+00 -1.400292129627808e+00 6.74194e-12 8.42642e-11 ----------------------------------------------------------------------------------------------------- 13 Nb 1 1.669798140144078e-01 1.669798139990080e-01 1.53998e-11 7.48822e-11 2 -1.422388315319678e-01 -1.422388315850813e-01 5.31135e-11 1.15688e-10 3 1.588937049881579e-01 1.588937050299271e-01 4.17693e-11 2.36370e-09 * ----------------------------------------------------------------------------------------------------- 14 Nb 1 -5.697976674459773e-01 -5.697976674672789e-01 2.13016e-11 2.05016e-09 * 2 -6.685586559469875e-01 -6.685586559349020e-01 1.20854e-11 1.04868e-10 3 3.502360220933637e-01 3.502360221045863e-01 1.12226e-11 2.53481e-10 ----------------------------------------------------------------------------------------------------- 15 Nb 1 1.190287871616820e+00 1.190287871641613e+00 2.47924e-11 4.97609e-11 2 7.925344033787743e-02 7.925344039273359e-02 5.48562e-11 9.02900e-11 3 -1.003234606871584e+00 -1.003234606881571e+00 9.98690e-12 3.62590e-10 ----------------------------------------------------------------------------------------------------- 16 Nb 1 -3.518082226121227e-01 -3.518082226204146e-01 8.29187e-12 1.80679e-10 2 9.108245984900809e-01 9.108245984805333e-01 9.54758e-12 2.14889e-10 3 -3.598725180000847e-01 -3.598725180352901e-01 3.52054e-11 3.53017e-09 * ----------------------------------------------------------------------------------------------------- 17 Nb 1 7.943456591399938e-01 7.943456591243245e-01 1.56692e-11 5.62795e-11 2 1.139066179580139e+00 1.139066179545395e+00 3.47440e-11 6.22312e-10 3 2.904029119254470e-01 2.904029118839178e-01 4.15292e-11 6.45048e-11 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -8.909275944548170e-01 -8.909275944735174e-01 1.87005e-11 1.85343e-10 2 -7.675067044838744e-01 -7.675067046830659e-01 1.99192e-10 2.29733e-09 * 3 3.619219521973868e-01 3.619219521492252e-01 4.81615e-11 5.18150e-10 ----------------------------------------------------------------------------------------------------- 19 Nb 1 -3.795804171130335e-01 -3.795804171194955e-01 6.46200e-12 6.99880e-10 2 6.353198772564586e-01 6.353198772654070e-01 8.94840e-12 6.72217e-11 3 -1.002097749862441e+00 -1.002097749849378e+00 1.30627e-11 4.59347e-10 ----------------------------------------------------------------------------------------------------- 20 Nb 1 1.015486511902715e+00 1.015486511921533e+00 1.88178e-11 6.15668e-11 2 -2.998364218338293e-01 -2.998364218299317e-01 3.89760e-12 1.22738e-10 3 -1.004318651284877e+00 -1.004318651311543e+00 2.66662e-11 5.22316e-10 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -1.373228427574896e-01 -1.373228427475053e-01 9.98437e-12 2.87142e-11 2 6.283679965436269e-02 6.283679972311558e-02 6.87529e-11 2.15745e-10 3 -1.916641645831084e-01 -1.916641645873224e-01 4.21393e-12 2.51381e-10 ----------------------------------------------------------------------------------------------------- 22 Nb 1 3.958138051290515e-01 3.958138051582141e-01 2.91626e-11 1.72960e-09 2 -8.444794127755215e-01 -8.444794127529146e-01 2.26069e-11 7.24246e-11 3 4.558557438236416e-01 4.558557439319451e-01 1.08303e-10 1.75448e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -4.807777215033517e-01 -4.807777214995976e-01 3.75405e-12 1.74536e-10 2 3.773408276292603e-01 3.773408276213329e-01 7.92744e-12 1.19380e-11 3 -6.640936328556941e-01 -6.640936328693490e-01 1.36549e-11 3.96713e-11 ----------------------------------------------------------------------------------------------------- 24 Nb 1 2.357633865247741e-01 2.357633865258532e-01 1.07908e-12 1.27816e-09 2 5.048662025627295e-01 5.048662026168282e-01 5.40987e-11 7.99011e-11 3 6.542982478575267e-01 6.542982478524619e-01 5.06473e-12 1.33337e-10 ----------------------------------------------------------------------------------------------------- 25 Nb 1 5.181951340816935e-01 5.181951340765510e-01 5.14244e-12 1.10723e-10 2 6.939155112185336e-02 6.939155111360867e-02 8.24468e-12 1.32477e-10 3 3.333281360726420e-01 3.333281360713767e-01 1.26527e-12 7.50635e-10 ----------------------------------------------------------------------------------------------------- 26 Nb 1 9.098551733596133e-01 9.098551734148883e-01 5.52750e-11 3.26987e-11 2 -2.909286181044536e-01 -2.909286180933342e-01 1.11194e-11 1.78501e-09 3 1.719925988646947e+00 1.719925988669522e+00 2.25748e-11 9.44085e-10 ----------------------------------------------------------------------------------------------------- 27 Nb 1 -3.596406114088075e-01 -3.596406114246773e-01 1.58698e-11 1.33566e-10 2 2.933753658314908e-01 2.933753658057671e-01 2.57238e-11 3.47148e-10 3 -9.873584158694216e-01 -9.873584158487182e-01 2.07034e-11 6.51713e-10 ----------------------------------------------------------------------------------------------------- 28 Nb 1 8.909717340214537e-01 8.909717340264508e-01 4.99711e-12 7.94744e-11 2 -9.358836491031628e-01 -9.358836491014813e-01 1.68154e-12 1.09559e-10 3 -6.520875961310910e-01 -6.520875961206507e-01 1.04403e-11 8.09043e-11 ----------------------------------------------------------------------------------------------------- 29 Nb 1 -8.002864187119582e-01 -8.002864187443810e-01 3.24228e-11 1.80796e-10 2 2.476215216583459e-01 2.476215216591751e-01 8.29226e-13 1.31758e-09 3 1.599871528041012e+00 1.599871527991211e+00 4.98011e-11 1.41662e-10 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -2.446797599064306e-01 -2.446797599589982e-01 5.25676e-11 1.45813e-11 2 -2.576208006732625e-01 -2.576208006940728e-01 2.08104e-11 1.08094e-10 3 6.078600124510449e-01 6.078600124369041e-01 1.41408e-11 4.04082e-11 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -8.225225653854782e-01 -8.225225653911307e-01 5.65248e-12 1.05683e-10 2 3.929727787888612e-01 3.929727788206894e-01 3.18283e-11 3.10067e-10 3 -6.338136829505285e-01 -6.338136829494196e-01 1.10889e-12 1.10110e-10 ----------------------------------------------------------------------------------------------------- 32 Nb 1 2.869551320581293e-01 2.869551320602923e-01 2.16299e-12 1.37689e-10 2 -8.087174792916967e-01 -8.087174792924988e-01 8.02136e-13 1.63504e-10 3 -6.662367010834795e-01 -6.662367010909319e-01 7.45237e-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 2.541899576238440e+00 5.44276e-12 7.48523e-10 2 2.140340088034674e+00 2.140340088032073e+00 2.60103e-12 1.76697e-10 3 1.187079343517861e+00 1.187079343508235e+00 9.62608e-12 3.13967e-09 * ----------------------------------------------------------------------------------------------------- 2 Nb 1 -1.957577590473674e+00 -1.957577590453905e+00 1.97689e-11 3.38611e-10 2 -2.071173034091157e+00 -2.071173034101388e+00 1.02309e-11 5.35145e-10 3 2.066533520766294e+00 2.066533520774103e+00 7.80931e-12 1.03495e-10 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -4.395850024092080e-01 -4.395850024632290e-01 5.40210e-11 8.95624e-11 2 1.657538223671966e+00 1.657538223558906e+00 1.13060e-10 2.74683e-10 3 -9.826979039313546e-01 -9.826979039631061e-01 3.17515e-11 1.05763e-09 ----------------------------------------------------------------------------------------------------- 4 C 1 1.875204284447773e+00 1.875204284449691e+00 1.91891e-12 7.07214e-11 2 -1.103199275235489e+00 -1.103199275251772e+00 1.62830e-11 8.53422e-09 * 3 -1.494015238200532e+00 -1.494015238086847e+00 1.13685e-10 5.04554e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -3.150745818511693e+00 -3.150745818576349e+00 6.46554e-11 1.81721e-10 2 6.574058827340171e-01 6.574058827696770e-01 3.56599e-11 2.60521e-10 3 -6.683817491748355e-01 -6.683817491807444e-01 5.90894e-12 7.44386e-09 * ----------------------------------------------------------------------------------------------------- 6 Fe 1 1.734561238048935e+00 1.734561238030572e+00 1.83622e-11 4.18633e-10 2 -3.183019336473970e+00 -3.183019336488834e+00 1.48637e-11 1.31215e-10 3 -4.973185980894741e+00 -4.973185980948426e+00 5.36851e-11 8.63789e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.156525733554095e+00 1.156525733524444e+00 2.96514e-11 5.58909e-10 2 9.367679453664570e-01 9.367679453518055e-01 1.46515e-11 1.18061e-09 3 4.504001135492559e+00 4.504001135478019e+00 1.45404e-11 1.97833e-09 ----------------------------------------------------------------------------------------------------- 8 C 1 -5.153222397054345e+00 -5.153222397155089e+00 1.00743e-10 9.39279e-10 2 -1.615387389817390e+00 -1.615387389946920e+00 1.29529e-10 3.78925e-10 3 -3.993191504203235e+00 -3.993191504202500e+00 7.35412e-13 4.71772e-09 * ----------------------------------------------------------------------------------------------------- 9 C 1 -1.015372871837347e+00 -1.015372871820562e+00 1.67855e-11 7.46805e-11 2 5.727882561189006e-01 5.727882560842706e-01 3.46300e-11 2.05672e-10 3 9.591898718975919e-02 9.591898721363233e-02 2.38731e-11 6.50064e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 2.687112208276456e+00 2.687112208265214e+00 1.12417e-11 9.44249e-11 2 2.495507175516396e+00 2.495507175547208e+00 3.08127e-11 9.94369e-11 3 5.523241359291082e-01 5.523241359080626e-01 2.10456e-11 4.79489e-09 * ----------------------------------------------------------------------------------------------------- 11 C 1 9.021181585764009e-01 9.021181585627090e-01 1.36918e-11 8.33788e-09 * 2 -2.356429555945220e+00 -2.356429555890562e+00 5.46572e-11 1.12537e-10 3 6.069088797078345e+00 6.069088797084155e+00 5.80958e-12 2.82261e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 2.333783033190960e+00 2.333783033204266e+00 1.33054e-11 2.27578e-10 2 -2.568086176224892e+00 -2.568086176275929e+00 5.10370e-11 2.67790e-10 3 -1.040433846184034e+00 -1.040433846217963e+00 3.39295e-11 1.48168e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -4.484356701953680e+00 -4.484356701984953e+00 3.12728e-11 5.24405e-10 2 -1.189745652961697e-01 -1.189745653066310e-01 1.04613e-11 1.88881e-10 3 -2.158087429292099e+00 -2.158087429215179e+00 7.69198e-11 2.70155e-10 ----------------------------------------------------------------------------------------------------- 14 Nb 1 -1.193140201888154e+00 -1.193140201871951e+00 1.62033e-11 2.56367e-10 2 -1.401372568027405e+00 -1.401372568032208e+00 4.80282e-12 6.64137e-10 3 8.471973101112515e-01 8.471973101257423e-01 1.44907e-11 1.36122e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.994296401626046e+00 2.994296401671597e+00 4.55511e-11 1.87484e-10 2 2.170791127844843e+00 2.170791127728095e+00 1.16748e-10 1.83171e-08 * 3 8.896488635474503e+00 8.896488635473366e+00 1.13687e-12 2.79208e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -5.701787583218956e-01 -5.701787582858098e-01 3.60858e-11 2.69134e-10 2 6.741112379112868e+00 6.741112379009081e+00 1.03786e-10 4.83706e-10 3 -4.602861792879970e+00 -4.602861792960431e+00 8.04601e-11 6.68445e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 1.420049571579010e+00 1.420049571582977e+00 3.96660e-12 8.49985e-11 2 7.381547760252545e-01 7.381547760273895e-01 2.13507e-12 7.67503e-11 3 2.162662871796484e+00 2.162662871801319e+00 4.83436e-12 2.52212e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 2.936795756794463e+00 2.936795756544451e+00 2.50012e-10 6.60040e-10 2 3.500193844061397e-01 3.500193843136472e-01 9.24926e-11 4.95847e-09 * 3 -5.634869442975114e-01 -5.634869442921665e-01 5.34495e-12 1.90270e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -2.524321724754414e+00 -2.524321724748016e+00 6.39799e-12 8.66462e-11 2 9.010159003663110e-01 9.010159003795900e-01 1.32790e-11 6.14001e-11 3 -3.172977759992156e+00 -3.172977759999591e+00 7.43539e-12 1.58986e-10 ----------------------------------------------------------------------------------------------------- 20 Nb 1 2.041432215236808e+00 2.041432215279608e+00 4.28000e-11 3.66292e-10 2 -4.095813579043532e-01 -4.095813579647741e-01 6.04209e-11 3.15399e-10 3 -1.772592601292009e+00 -1.772592601316487e+00 2.44773e-11 4.24776e-10 ----------------------------------------------------------------------------------------------------- 21 Nb 1 2.144754819673804e-01 2.144754819508679e-01 1.65125e-11 1.20102e-10 2 2.333709622552633e+00 2.333709622554474e+00 1.84031e-12 4.00250e-10 3 5.799821948906178e-01 5.799821949199199e-01 2.93021e-11 7.17315e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 1.562381248844196e+00 1.562381248823641e+00 2.05547e-11 9.20752e-11 2 -8.503366430349975e-01 -8.503366430505190e-01 1.55216e-11 5.32426e-09 * 3 -1.069642565227960e+00 -1.069642565197027e+00 3.09333e-11 1.73553e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -1.156245813736668e+00 -1.156245813752268e+00 1.55997e-11 1.54479e-10 2 1.221657009384719e+00 1.221657009380455e+00 4.26437e-12 1.08973e-10 3 -1.006825714326010e+00 -1.006825714328347e+00 2.33680e-12 9.17724e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.499385015869461e+00 1.499385015929538e+00 6.00768e-11 6.62147e-10 2 1.906406412459631e+00 1.906406412456089e+00 3.54161e-12 1.42020e-09 3 -1.025873747289634e+00 -1.025873747422688e+00 1.33054e-10 9.07185e-10 ----------------------------------------------------------------------------------------------------- 25 Nb 1 2.379334082691090e+00 2.379334082741930e+00 5.08402e-11 1.70179e-09 2 3.249356635865257e-02 3.249356636499895e-02 6.34638e-12 3.35391e-10 3 3.723287207565166e-01 3.723287207360986e-01 2.04179e-11 1.24292e-09 ----------------------------------------------------------------------------------------------------- 26 Nb 1 1.497273747483232e-01 1.497273747438244e-01 4.49876e-12 1.14453e-10 2 -1.266187600158149e+00 -1.266187600011579e+00 1.46571e-10 3.30705e-10 3 -2.285665262137063e-01 -2.285665262383973e-01 2.46910e-11 2.24731e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -2.114121196637755e+00 -2.114121196575827e+00 6.19278e-11 3.96493e-10 2 6.922845890016166e-01 6.922845890678730e-01 6.62564e-11 2.61549e-10 3 2.110038748214607e+00 2.110038748134650e+00 7.99578e-11 1.75374e-09 ----------------------------------------------------------------------------------------------------- 28 Nb 1 1.328316676039389e+00 1.328316676074170e+00 3.47806e-11 8.32545e-11 2 -1.377000022828971e+00 -1.377000022805619e+00 2.33529e-11 1.27116e-09 3 -9.401422314366907e-01 -9.401422314343657e-01 2.32503e-12 2.33411e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -5.449308115418633e+00 -5.449308115444785e+00 2.61515e-11 6.32689e-10 2 -1.097522270638574e+01 -1.097522270636630e+01 1.94422e-11 3.53854e-09 * 3 -3.359917428564115e+00 -3.359917428609344e+00 4.52287e-11 2.79053e-10 ----------------------------------------------------------------------------------------------------- 30 Nb 1 6.894581672617528e-01 6.894581672709211e-01 9.16833e-12 1.79155e-09 2 -4.389437419713376e-01 -4.389437419516762e-01 1.96614e-11 7.51887e-10 3 1.108512074136451e+00 1.108512074205697e+00 6.92462e-11 2.89708e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 3.922890980765321e-01 3.922890980700774e-01 6.45467e-12 2.08065e-08 * 2 -9.476063731321875e-01 -9.476063731761935e-01 4.40059e-11 6.25297e-10 3 -1.250237710703702e+00 -1.250237710652140e+00 5.15625e-11 3.45597e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -1.630969130064604e+00 -1.630969130064819e+00 2.14717e-13 1.35626e-10 2 5.134528007572351e+00 5.134528007613162e+00 4.08109e-11 4.32463e-11 3 3.750962198749937e+00 3.750962198828928e+00 7.89910e-11 3.42133e-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 = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 2.48889e-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.