!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 1.86917e-11 1.57389e-10 2 1.319831845406630e+00 1.319831845371252e+00 3.53775e-11 2.86914e-10 3 1.328900843551863e+00 1.328900843553704e+00 1.84119e-12 4.16085e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 1.492183003657831e-01 1.492183004268248e-01 6.10418e-11 3.04265e-10 2 1.026998871287893e-01 1.026998870957557e-01 3.30336e-11 1.63226e-10 3 -2.288644426060682e+00 -2.288644426029758e+00 3.09242e-11 4.48864e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.448196700771615e+00 -1.448196700755468e+00 1.61471e-11 4.80830e-10 2 -8.832314796931384e-01 -8.832314796440167e-01 4.91217e-11 1.29760e-10 3 1.658459070372974e-01 1.658459070335185e-01 3.77889e-12 6.75196e-09 * ----------------------------------------------------------------------------------------------------- 4 C 1 -3.628311895528528e+00 -3.628311895489187e+00 3.93410e-11 2.30563e-10 2 -4.591922040341706e-01 -4.591922039884685e-01 4.57021e-11 9.79613e-11 3 -1.207589794909647e+00 -1.207589794913511e+00 3.86469e-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 2.110833656347576e-01 1.04942e-11 1.08346e-10 2 -1.117054731537882e+00 -1.117054731562424e+00 2.45419e-11 2.14580e-10 3 -4.880986281790642e-01 -4.880986281824098e-01 3.34560e-12 2.66460e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 3.431912044599729e-01 3.431912044416420e-01 1.83309e-11 2.27233e-10 2 -2.569399759681310e+00 -2.569399759820186e+00 1.38876e-10 4.56987e-10 3 -7.952247948112268e-01 -7.952247947267586e-01 8.44682e-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 -3.464296251812411e+00 1.70020e-11 1.64539e-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 -4.728738626816172e+00 6.74847e-11 4.05907e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.218321585503148e+00 -3.218321585512849e+00 9.70068e-12 4.28138e-10 2 -4.704251305214637e+00 -4.704251305202257e+00 1.23794e-11 1.47929e-09 3 -1.919712299717569e+00 -1.919712299647470e+00 7.00986e-11 4.96585e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.993055351985395e+00 -2.993055351978998e+00 6.39622e-12 6.82472e-11 2 1.325975386621440e+00 1.325975386641830e+00 2.03908e-11 5.36144e-11 3 9.093392470107302e-01 9.093392470067667e-01 3.96350e-12 1.17794e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 4.590136052329797e+00 4.590136052379194e+00 4.93969e-11 9.23670e-11 2 -1.663281311194812e+00 -1.663281311198486e+00 3.67395e-12 6.12890e-09 * 3 -7.883992716583985e+00 -7.883992716638248e+00 5.42633e-11 2.81540e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 1.546639137506575e+00 1.546639137487962e+00 1.86129e-11 3.90956e-11 2 1.382080087498057e-01 1.382080087545607e-01 4.75497e-12 5.50909e-11 3 -1.453227614319255e+00 -1.453227614355804e+00 3.65483e-11 1.69856e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 8.683784956447388e+00 8.683784956459037e+00 1.16493e-11 1.96483e-11 2 -5.423129982879896e+00 -5.423129982923348e+00 4.34524e-11 1.58106e-10 3 -3.414020328086456e-01 -3.414020327749163e-01 3.37294e-11 2.01226e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 -5.498095100814597e+00 -5.498095100716463e+00 9.81339e-11 1.64956e-10 2 1.051576875626454e+01 1.051576875639038e+01 1.25834e-10 5.36502e-10 3 6.363587109935056e+00 6.363587109936399e+00 1.34204e-12 2.83725e-09 * ----------------------------------------------------------------------------------------------------- 17 C 1 -2.888011769395275e+00 -2.888011769445523e+00 5.02478e-11 2.30435e-10 2 -3.584056127144209e+00 -3.584056127075598e+00 6.86109e-11 3.04113e-10 3 -1.094685429342641e+00 -1.094685429343691e+00 1.04938e-12 1.23887e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 1.281709178602168e+00 1.281709178635525e+00 3.33564e-11 2.65091e-10 2 2.089589182527954e+00 2.089589182491761e+00 3.61937e-11 2.09119e-10 3 -1.760938938127330e+00 -1.760938938121223e+00 6.10667e-12 9.48792e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 7.049561763120469e-01 7.049561764581477e-01 1.46101e-10 1.11532e-10 2 -2.849817383678894e+00 -2.849817383787309e+00 1.08415e-10 1.44817e-10 3 2.486429193571412e+00 2.486429193608129e+00 3.67169e-11 4.86549e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -2.087024528990674e+00 -2.087024529025630e+00 3.49556e-11 1.84663e-10 2 1.905507169858700e+00 1.905507169813223e+00 4.54767e-11 4.28747e-10 3 2.882481502802701e+00 2.882481502799061e+00 3.64020e-12 1.96582e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 8.950418697317337e-01 8.950418696645547e-01 6.71790e-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 1.80706e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 6.172679944024334e+00 6.172679944046711e+00 2.23768e-11 8.50164e-11 2 2.886466094621678e+00 2.886466094636861e+00 1.51821e-11 5.95103e-10 3 3.606962500981025e+00 3.606962501059745e+00 7.87197e-11 2.16217e-09 * ----------------------------------------------------------------------------------------------------- 23 C 1 -1.080359088745013e+00 -1.080359088734548e+00 1.04647e-11 5.54735e-10 2 4.007065666977156e-01 4.007065666945401e-01 3.17552e-12 1.97772e-10 3 -1.587128448527770e+00 -1.587128448498972e+00 2.87981e-11 1.38803e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 2.741910355162985e-01 2.741910354649044e-01 5.13941e-11 1.01068e-10 2 5.072928420244481e-01 5.072928420899194e-01 6.54713e-11 4.23682e-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 6.45106e-12 5.89038e-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 -2.776032647228020e+00 1.12121e-10 7.41385e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.445179853430826e+00 -4.445179853442618e+00 1.17923e-11 9.11085e-11 2 7.159567039637784e-01 7.159567039950032e-01 3.12248e-11 4.72149e-10 3 2.367241153932202e+00 2.367241153888520e+00 4.36824e-11 2.56974e-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 4.099964378571370e+00 1.61826e-12 1.35532e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.263001257645251e-02 9.263001274314099e-02 1.66688e-10 3.64943e-10 2 -3.175489405882153e+00 -3.175489405944136e+00 6.19829e-11 2.20970e-10 3 3.241923858147287e-01 3.241923858854178e-01 7.06891e-11 2.20635e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 3.282266703548638e+00 3.282266703534938e+00 1.37002e-11 2.95064e-10 2 -5.810755411889370e-01 -5.810755412010684e-01 1.21314e-11 8.74052e-10 3 -2.973366291119746e-01 -2.973366290961016e-01 1.58730e-11 6.99270e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 2.882509911870786e-01 2.882509911688595e-01 1.82191e-11 7.76339e-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 1.69642e-11 1.24025e-10 2 1.926003577245986e+00 1.926003577256952e+00 1.09663e-11 8.11162e-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 9.439568458590676e-01 1.12357e-10 1.86369e-10 2 9.844687397565185e-01 9.844687397403810e-01 1.61375e-11 1.46385e-10 3 1.279105474574427e+00 1.279105474607138e+00 3.27114e-11 4.84577e-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 9.95937e-12 2.67497e-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 1.654150869166301e+00 6.05265e-11 9.32836e-11 2 -7.540329670020594e-02 -7.540329669942296e-02 7.82985e-13 3.38478e-11 3 -9.060661645287140e-01 -9.060661644766896e-01 5.20244e-11 8.11423e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -2.432752546510352e-01 -2.432752546279430e-01 2.30923e-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 1.57296e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -6.670429519302151e-01 -6.670429519263802e-01 3.83493e-12 4.65382e-10 2 -4.250603459381578e-01 -4.250603458834941e-01 5.46637e-11 1.56023e-10 3 1.029629149643432e+00 1.029629149654135e+00 1.07032e-11 8.48313e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.190650673338283e+00 -1.190650673341845e+00 3.56271e-12 4.26389e-10 2 1.289833271428641e+00 1.289833271384450e+00 4.41907e-11 5.56470e-11 3 4.276295852335742e-01 4.276295854302695e-01 1.96695e-10 3.07349e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 2.545840350877908e+00 2.545840350784383e+00 9.35247e-11 1.91864e-09 2 -2.769037213557172e-01 -2.769037214541278e-01 9.84107e-11 3.57357e-10 3 -2.060494386696792e+00 -2.060494386811736e+00 1.14944e-10 5.75802e-11 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.349982936132957e+00 1.349982936153910e+00 2.09532e-11 9.07368e-10 2 -3.596861659357865e-01 -3.596861659237610e-01 1.20255e-11 9.39976e-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 -1.394316313955494e+00 3.73308e-11 4.30609e-10 3 1.442578610060970e+00 1.442578610053639e+00 7.33125e-12 1.70989e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.882369112822207e+00 -1.882369112884499e+00 6.22926e-11 1.20762e-10 2 3.314267438694897e-01 3.314267438194565e-01 5.00332e-11 4.29092e-10 3 -1.247102903613203e+00 -1.247102903625851e+00 1.26485e-11 5.74208e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.077850968207820e+00 1.077850968224120e+00 1.62992e-11 3.55368e-10 2 -1.376774112744984e+00 -1.376774112717942e+00 2.70419e-11 1.95094e-10 3 -8.662528293279345e-02 -8.662528290671238e-02 2.60811e-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 6.194151757298781e-01 2.92035e-11 5.75807e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.953993669584090e-01 -7.953993669493051e-01 9.10383e-12 5.20051e-09 * 2 -7.918586644893875e-01 -7.918586645105594e-01 2.11720e-11 4.37656e-10 3 8.156693578662362e-01 8.156693578820869e-01 1.58508e-11 2.42460e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -6.508942390518362e-01 -6.508942389365714e-01 1.15265e-10 4.66205e-10 2 -7.850245053628385e-01 -7.850245053897627e-01 2.69241e-11 3.59343e-09 * 3 -7.157354073678456e-01 -7.157354073507961e-01 1.70495e-11 4.04261e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 3.359715649255497e-01 3.359715648152972e-01 1.10253e-10 1.40959e-10 2 -1.287353439927888e+00 -1.287353439938816e+00 1.09281e-11 6.19604e-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 1.26361e-11 2.37466e-10 3 1.780087967831735e-01 1.780087967675117e-01 1.56618e-11 2.01116e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -3.344740183178920e+00 -3.344740183218876e+00 3.99565e-11 3.31200e-10 2 2.022618880220935e+00 2.022618880204507e+00 1.64282e-11 2.67768e-10 3 -1.715780713583144e+00 -1.715780713608387e+00 2.52431e-11 5.13655e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -3.169120110565451e+00 -3.169120110506314e+00 5.91371e-11 5.76414e-10 2 -2.280840436951697e+00 -2.280840436969393e+00 1.76961e-11 5.12173e-10 3 1.767941633061987e+00 1.767941633066060e+00 4.07230e-12 7.75555e-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 1.403079942045772e+00 8.81026e-11 1.63983e-10 2 -1.326865872061076e+00 -1.326865871979881e+00 8.11946e-11 2.16648e-10 3 -1.810075792855392e+00 -1.810075792810141e+00 4.52509e-11 6.49879e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.752801923878366e+00 1.752801923895364e+00 1.69975e-11 3.45323e-10 2 -5.773466862427103e-01 -5.773466861844121e-01 5.82983e-11 1.15440e-10 3 -2.332175715882614e+00 -2.332175715938846e+00 5.62328e-11 2.26677e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -4.943758743515739e-01 -4.943758744087848e-01 5.72108e-11 2.35661e-09 2 5.081302034804424e-01 5.081302034843206e-01 3.87823e-12 7.41344e-10 3 -5.333652101783358e-01 -5.333652101606243e-01 1.77115e-11 2.29121e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.359292336977235e+00 1.359292337076875e+00 9.96403e-11 7.56663e-10 2 3.062548748647594e+00 3.062548748875617e+00 2.28023e-10 5.03912e-10 3 2.871995269690491e+00 2.871995269743923e+00 5.34319e-11 3.91255e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 9.867413915225210e-01 9.867413915723493e-01 4.98283e-11 2.88098e-11 2 -6.772128399981069e-01 -6.772128400592607e-01 6.11539e-11 2.35797e-10 3 -2.250191218163215e+00 -2.250191218139341e+00 2.38742e-11 8.96310e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 1.701093765515052e+00 1.701093765436958e+00 7.80940e-11 2.59134e-10 2 -7.318092674783420e-01 -7.318092675365987e-01 5.82567e-11 6.68135e-10 3 -1.734163434926742e+00 -1.734163434944993e+00 1.82510e-11 6.22403e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.680079099514050e+00 1.680079099515385e+00 1.33471e-12 3.23046e-10 2 -2.364710648246664e+00 -2.364710648250266e+00 3.60245e-12 2.68181e-09 * 3 -6.523480914134812e-01 -6.523480914104066e-01 3.07454e-12 3.06174e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -2.655599005586989e+00 -2.655599005579946e+00 7.04325e-12 4.85311e-10 2 1.929519753669149e+00 1.929519753658295e+00 1.08542e-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 9.64298e-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 -6.557656715714846e-01 4.58003e-11 2.84852e-10 2 -1.543633602890291e-01 -1.543633602237124e-01 6.53167e-11 6.12564e-09 * 3 8.159356112033850e-01 8.159356112319285e-01 2.85435e-11 3.94110e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.210755073569939e+00 -1.210755073556829e+00 1.31097e-11 2.85303e-10 2 6.824731201671986e-01 6.824731201654159e-01 1.78269e-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 1.22647e-10 2 -6.722431028761298e-01 -6.722431028586634e-01 1.74664e-11 7.78325e-10 3 -1.006094981251456e+00 -1.006094981200900e+00 5.05556e-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 8.487986963713928e-01 1.20870e-11 9.86715e-11 2 9.804732216060302e-01 9.804732216197417e-01 1.37115e-11 4.78573e-10 3 7.349723207595766e-01 7.349723207505543e-01 9.02234e-12 1.47410e-09 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -2.161827082784031e-01 -2.161827082860008e-01 7.59773e-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 6.708403486053695e-01 3.93507e-12 7.12479e-10 3 -3.767297333001488e-01 -3.767297333081119e-01 7.96313e-12 5.56345e-10 ----------------------------------------------------------------------------------------------------- 4 Nb 1 7.716812159153500e-01 7.716812158760161e-01 3.93339e-11 8.70599e-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 -1.560990208748525e-01 -1.560990208849976e-01 1.01451e-11 4.25590e-11 2 7.969077932198376e-01 7.969077932207307e-01 8.93063e-13 1.89421e-11 3 6.197008442325628e-01 6.197008442410094e-01 8.44658e-12 3.80018e-10 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -4.731002072610322e-01 -4.731002072624365e-01 1.40421e-12 5.67235e-11 2 -2.104199819725933e-01 -2.104199819747787e-01 2.18542e-12 1.24297e-10 3 4.309450625972011e-01 4.309450626046206e-01 7.41945e-12 7.90492e-10 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -8.194327001684053e-01 -8.194327001677678e-01 6.37490e-13 4.19385e-11 2 8.335394191860070e-01 8.335394191487869e-01 3.72201e-11 7.80045e-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 8.19250e-11 3 -5.749341150583581e-01 -5.749341150575102e-01 8.47877e-13 6.58598e-10 ----------------------------------------------------------------------------------------------------- 9 Nb 1 9.587387228629058e-01 9.587387228736457e-01 1.07399e-11 8.34213e-11 2 -3.769976378321116e-01 -3.769976378257007e-01 6.41093e-12 3.45100e-11 3 7.630895095315163e-01 7.630895095347117e-01 3.19533e-12 1.06260e-10 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -1.894177395143704e-01 -1.894177394966015e-01 1.77689e-11 7.93733e-11 2 -7.261929782478167e-01 -7.261929782563542e-01 8.53750e-12 6.48110e-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 -9.532844411631171e-01 4.25305e-11 2.40463e-10 ----------------------------------------------------------------------------------------------------- 12 Nb 1 -9.403509909463971e-01 -9.403509909557667e-01 9.36962e-12 3.44675e-11 2 -2.987431446303207e-01 -2.987431446244743e-01 5.84643e-12 5.70539e-11 3 -1.400292129634550e+00 -1.400292129627807e+00 6.74238e-12 8.42642e-11 ----------------------------------------------------------------------------------------------------- 13 Nb 1 1.669798140144078e-01 1.669798139990080e-01 1.53998e-11 7.48821e-11 2 -1.422388315319678e-01 -1.422388315850812e-01 5.31134e-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 -6.685586559349018e-01 1.20857e-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 2.47926e-11 4.97611e-11 2 7.925344033787743e-02 7.925344039273359e-02 5.48562e-11 9.02900e-11 3 -1.003234606871584e+00 -1.003234606881571e+00 9.98668e-12 3.62589e-10 ----------------------------------------------------------------------------------------------------- 16 Nb 1 -3.518082226121227e-01 -3.518082226204146e-01 8.29181e-12 1.80679e-10 2 9.108245984900809e-01 9.108245984805331e-01 9.54781e-12 2.14889e-10 3 -3.598725180000847e-01 -3.598725180352901e-01 3.52054e-11 3.53017e-09 * ----------------------------------------------------------------------------------------------------- 17 Nb 1 7.943456591399938e-01 7.943456591243243e-01 1.56695e-11 5.62798e-11 2 1.139066179580139e+00 1.139066179545395e+00 3.47438e-11 6.22311e-10 3 2.904029119254470e-01 2.904029118839177e-01 4.15293e-11 6.45048e-11 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -8.909275944548170e-01 -8.909275944735172e-01 1.87003e-11 1.85343e-10 2 -7.675067044838744e-01 -7.675067046830659e-01 1.99192e-10 2.29733e-09 * 3 3.619219521973868e-01 3.619219521492251e-01 4.81616e-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 6.283679972311557e-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 -8.444794127529145e-01 2.26070e-11 7.24250e-11 3 4.558557438236416e-01 4.558557439319450e-01 1.08303e-10 1.75448e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -4.807777215033517e-01 -4.807777214995975e-01 3.75416e-12 1.74536e-10 2 3.773408276292603e-01 3.773408276213328e-01 7.92755e-12 1.19380e-11 3 -6.640936328556941e-01 -6.640936328693517e-01 1.36576e-11 3.96745e-11 ----------------------------------------------------------------------------------------------------- 24 Nb 1 2.357633865247741e-01 2.357633865258532e-01 1.07905e-12 1.27816e-09 2 5.048662025627295e-01 5.048662026168282e-01 5.40987e-11 7.99009e-11 3 6.542982478575267e-01 6.542982478524617e-01 5.06495e-12 1.33337e-10 ----------------------------------------------------------------------------------------------------- 25 Nb 1 5.181951340816935e-01 5.181951340765509e-01 5.14255e-12 1.10723e-10 2 6.939155112185336e-02 6.939155111360865e-02 8.24471e-12 1.32477e-10 3 3.333281360726420e-01 3.333281360713767e-01 1.26527e-12 7.50635e-10 ----------------------------------------------------------------------------------------------------- 26 Nb 1 9.098551733596133e-01 9.098551734148881e-01 5.52748e-11 3.26985e-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 1.58697e-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 8.909717340264506e-01 4.99689e-12 7.94744e-11 2 -9.358836491031628e-01 -9.358836491014813e-01 1.68154e-12 1.09559e-10 3 -6.520875961310910e-01 -6.520875961206506e-01 1.04404e-11 8.09048e-11 ----------------------------------------------------------------------------------------------------- 29 Nb 1 -8.002864187119582e-01 -8.002864187443808e-01 3.24226e-11 1.80796e-10 2 2.476215216583459e-01 2.476215216591751e-01 8.29226e-13 1.31758e-09 3 1.599871528041012e+00 1.599871527991210e+00 4.98015e-11 1.41662e-10 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -2.446797599064306e-01 -2.446797599589982e-01 5.25676e-11 1.45815e-11 2 -2.576208006732625e-01 -2.576208006940728e-01 2.08104e-11 1.08094e-10 3 6.078600124510449e-01 6.078600124369039e-01 1.41410e-11 4.04085e-11 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -8.225225653854782e-01 -8.225225653911304e-01 5.65226e-12 1.05683e-10 2 3.929727787888612e-01 3.929727788206894e-01 3.18283e-11 3.10066e-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 -8.087174792924986e-01 8.01914e-13 1.63504e-10 3 -6.662367010834795e-01 -6.662367010909318e-01 7.45226e-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 2.140340088032072e+00 2.60147e-12 1.76696e-10 3 1.187079343517861e+00 1.187079343508235e+00 9.62608e-12 3.13967e-09 * ----------------------------------------------------------------------------------------------------- 2 Nb 1 -1.957577590473674e+00 -1.957577590453905e+00 1.97691e-11 3.38612e-10 2 -2.071173034091157e+00 -2.071173034101387e+00 1.02305e-11 5.35144e-10 3 2.066533520766294e+00 2.066533520774103e+00 7.80931e-12 1.03497e-10 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -4.395850024092080e-01 -4.395850024632289e-01 5.40209e-11 8.95625e-11 2 1.657538223671966e+00 1.657538223558905e+00 1.13061e-10 2.74684e-10 3 -9.826979039313546e-01 -9.826979039631061e-01 3.17515e-11 1.05763e-09 ----------------------------------------------------------------------------------------------------- 4 C 1 1.875204284447773e+00 1.875204284449689e+00 1.91647e-12 7.07239e-11 2 -1.103199275235489e+00 -1.103199275251772e+00 1.62830e-11 8.53422e-09 * 3 -1.494015238200532e+00 -1.494015238086847e+00 1.13686e-10 5.04553e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -3.150745818511693e+00 -3.150745818576348e+00 6.46545e-11 1.81721e-10 2 6.574058827340171e-01 6.574058827696770e-01 3.56599e-11 2.60522e-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 4.18634e-10 2 -3.183019336473970e+00 -3.183019336488834e+00 1.48632e-11 1.31217e-10 3 -4.973185980894741e+00 -4.973185980948426e+00 5.36851e-11 8.63807e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.156525733554095e+00 1.156525733524444e+00 2.96516e-11 5.58910e-10 2 9.367679453664570e-01 9.367679453518053e-01 1.46517e-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 9.39275e-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 7.46800e-11 2 5.727882561189006e-01 5.727882560842704e-01 3.46302e-11 2.05672e-10 3 9.591898718975919e-02 9.591898721363230e-02 2.38731e-11 6.50064e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 2.687112208276456e+00 2.687112208265214e+00 1.12417e-11 9.44258e-11 2 2.495507175516396e+00 2.495507175547207e+00 3.08118e-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 5.46576e-11 1.12538e-10 3 6.069088797078345e+00 6.069088797084154e+00 5.80869e-12 2.82266e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 2.333783033190960e+00 2.333783033204266e+00 1.33058e-11 2.27575e-10 2 -2.568086176224892e+00 -2.568086176275928e+00 5.10361e-11 2.67791e-10 3 -1.040433846184034e+00 -1.040433846217963e+00 3.39295e-11 1.48167e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -4.484356701953680e+00 -4.484356701984951e+00 3.12710e-11 5.24405e-10 2 -1.189745652961697e-01 -1.189745653066310e-01 1.04613e-11 1.88881e-10 3 -2.158087429292099e+00 -2.158087429215178e+00 7.69207e-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 2.994296401671596e+00 4.55502e-11 1.87485e-10 2 2.170791127844843e+00 2.170791127728095e+00 1.16748e-10 1.83171e-08 * 3 8.896488635474503e+00 8.896488635473366e+00 1.13687e-12 2.79211e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -5.701787583218956e-01 -5.701787582858098e-01 3.60858e-11 2.69133e-10 2 6.741112379112868e+00 6.741112379009079e+00 1.03789e-10 4.83706e-10 3 -4.602861792879970e+00 -4.602861792960430e+00 8.04592e-11 6.68449e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 1.420049571579010e+00 1.420049571582977e+00 3.96638e-12 8.49991e-11 2 7.381547760252545e-01 7.381547760273894e-01 2.13496e-12 7.67497e-11 3 2.162662871796484e+00 2.162662871801318e+00 4.83391e-12 2.52214e-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 1.90269e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -2.524321724754414e+00 -2.524321724748018e+00 6.39622e-12 8.66436e-11 2 9.010159003663110e-01 9.010159003795899e-01 1.32789e-11 6.14004e-11 3 -3.172977759992156e+00 -3.172977759999591e+00 7.43494e-12 1.58987e-10 ----------------------------------------------------------------------------------------------------- 20 Nb 1 2.041432215236808e+00 2.041432215279608e+00 4.27995e-11 3.66294e-10 2 -4.095813579043532e-01 -4.095813579647737e-01 6.04205e-11 3.15399e-10 3 -1.772592601292009e+00 -1.772592601316487e+00 2.44771e-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 1.84075e-12 4.00249e-10 3 5.799821948906178e-01 5.799821949199199e-01 2.93021e-11 7.17315e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 1.562381248844196e+00 1.562381248823641e+00 2.05549e-11 9.20746e-11 2 -8.503366430349975e-01 -8.503366430505190e-01 1.55216e-11 5.32426e-09 * 3 -1.069642565227960e+00 -1.069642565197027e+00 3.09333e-11 1.73554e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -1.156245813736668e+00 -1.156245813752268e+00 1.55997e-11 1.54480e-10 2 1.221657009384719e+00 1.221657009380455e+00 4.26459e-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 6.00766e-11 6.62148e-10 2 1.906406412459631e+00 1.906406412456089e+00 3.54183e-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 4.49879e-12 1.14453e-10 2 -1.266187600158149e+00 -1.266187600011579e+00 1.46570e-10 3.30704e-10 3 -2.285665262137063e-01 -2.285665262383972e-01 2.46909e-11 2.24731e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -2.114121196637755e+00 -2.114121196575827e+00 6.19278e-11 3.96495e-10 2 6.922845890016166e-01 6.922845890678729e-01 6.62563e-11 2.61549e-10 3 2.110038748214607e+00 2.110038748134649e+00 7.99587e-11 1.75374e-09 ----------------------------------------------------------------------------------------------------- 28 Nb 1 1.328316676039389e+00 1.328316676074170e+00 3.47802e-11 8.32545e-11 2 -1.377000022828971e+00 -1.377000022805619e+00 2.33529e-11 1.27116e-09 3 -9.401422314366907e-01 -9.401422314343656e-01 2.32514e-12 2.33411e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -5.449308115418633e+00 -5.449308115444785e+00 2.61515e-11 6.32691e-10 2 -1.097522270638574e+01 -1.097522270636630e+01 1.94440e-11 3.53853e-09 * 3 -3.359917428564115e+00 -3.359917428609344e+00 4.52287e-11 2.79055e-10 ----------------------------------------------------------------------------------------------------- 30 Nb 1 6.894581672617528e-01 6.894581672709210e-01 9.16822e-12 1.79155e-09 2 -4.389437419713376e-01 -4.389437419516761e-01 1.96614e-11 7.51887e-10 3 1.108512074136451e+00 1.108512074205697e+00 6.92459e-11 2.89709e-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 5.15623e-11 3.45598e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -1.630969130064604e+00 -1.630969130064819e+00 2.14273e-13 1.35626e-10 2 5.134528007572351e+00 5.134528007613160e+00 4.08091e-11 4.32427e-11 3 3.750962198749937e+00 3.750962198828927e+00 7.89901e-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 = ----------------------- = 2.48888e-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.