!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 Supported species : Co Cr Fe Mn Ni 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 = Co | a0 = 3.5136289596557617 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -3.681483299933711e+00 -3.681483298481259e+00 1.45245e-09 2.64038e-09 2 -1.473296454025029e+00 -1.473296453992645e+00 3.23841e-11 2.09264e-10 3 -5.611192749349633e+00 -5.611192746459317e+00 2.89032e-09 2.33308e-09 ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.718958666702306e+00 -1.718958666037496e+00 6.64809e-10 2.07860e-09 2 2.853942048039935e+00 2.853942047800598e+00 2.39337e-10 3.02887e-09 3 -1.324900425003627e+00 -1.324900426821727e+00 1.81810e-09 1.01674e-09 ----------------------------------------------------------------------------------------------------- 3 Co 1 5.334406884828232e+00 5.334406884792489e+00 3.57430e-11 4.92119e-10 2 -2.519548910005164e+00 -2.519548909968699e+00 3.64659e-11 2.03980e-10 3 3.727563976453235e+00 3.727563976172983e+00 2.80251e-10 5.04065e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 -1.582275422278022e+00 -1.582275422205294e+00 7.27272e-11 9.23906e-10 2 3.176424459581637e+00 3.176424459426371e+00 1.55266e-10 1.77131e-09 3 1.860812850447971e+00 1.860812850485794e+00 3.78224e-11 6.94700e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 1.910789620790593e+00 1.910789619743625e+00 1.04697e-09 1.27373e-09 2 -2.930366847863559e+00 -2.930366845269480e+00 2.59408e-09 3.64515e-09 3 1.845776625799984e-01 1.845776640912590e-01 1.51126e-09 7.65117e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 9.232282798575184e-01 9.232282801309086e-01 2.73390e-10 6.02802e-10 2 2.728841427026189e+00 2.728841426906488e+00 1.19702e-10 9.89297e-10 3 -2.807518833512153e+00 -2.807518833561338e+00 4.91851e-11 1.45974e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 9.113183074990917e-02 9.113183236497847e-02 1.61507e-09 1.11180e-08 * 2 -1.707080348053420e+01 -1.707080348060153e+01 6.73310e-11 1.24041e-09 3 -1.500534892780614e+01 -1.500534892586640e+01 1.93974e-09 1.61849e-09 ----------------------------------------------------------------------------------------------------- 8 Co 1 -4.084695718144299e+00 -4.084695718474274e+00 3.29975e-10 1.18527e-09 2 -8.938105140154031e-01 -8.938105142120314e-01 1.96628e-10 2.89293e-09 3 -5.996168983421413e-01 -5.996168972103051e-01 1.13184e-09 1.20199e-09 ----------------------------------------------------------------------------------------------------- 9 Co 1 -6.954416601386887e+00 -6.954416601338375e+00 4.85123e-11 8.41210e-10 2 -1.129746076495926e+00 -1.129746080417555e+00 3.92163e-09 3.90385e-10 3 -7.005711931357537e+00 -7.005711926904297e+00 4.45324e-09 1.72497e-08 * ----------------------------------------------------------------------------------------------------- 10 Co 1 -2.255761494499245e+00 -2.255761495315034e+00 8.15789e-10 1.41702e-09 2 4.683032706398071e+00 4.683032707213406e+00 8.15334e-10 1.37719e-08 * 3 -5.353078018802243e+00 -5.353078018971929e+00 1.69686e-10 1.85919e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 4.551563767360925e+00 4.551563769868785e+00 2.50786e-09 3.74080e-09 2 -2.971832157208811e+00 -2.971832157238433e+00 2.96225e-11 6.25759e-09 3 1.071464622667093e+01 1.071464622215137e+01 4.51956e-09 6.19963e-09 ----------------------------------------------------------------------------------------------------- 12 Co 1 -8.476766590071867e-02 -8.476766524463847e-02 6.56080e-10 8.73777e-10 2 1.266242397696815e+00 1.266242397623800e+00 7.30151e-11 7.76434e-10 3 -4.657878587184383e-01 -4.657878586624060e-01 5.60322e-11 1.28293e-09 ----------------------------------------------------------------------------------------------------- 13 Co 1 -6.907836003744513e+00 -6.907836001227996e+00 2.51652e-09 6.55593e-09 2 -6.561504921545807e+00 -6.561504918857938e+00 2.68787e-09 7.54471e-10 3 -1.524516401964527e+01 -1.524516401816154e+01 1.48373e-09 4.61084e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 2.246404269874073e+00 2.246404275905039e+00 6.03097e-09 2.94042e-10 2 6.684490376890124e+00 6.684490378143078e+00 1.25295e-09 1.40023e-09 3 -6.317054414552888e+00 -6.317054417168944e+00 2.61606e-09 1.45385e-09 ----------------------------------------------------------------------------------------------------- 15 Co 1 1.171058558936712e+01 1.171058558365888e+01 5.70824e-09 8.72535e-09 2 -1.113368525804099e+01 -1.113368526311218e+01 5.07119e-09 8.02093e-10 3 1.049564416649791e+01 1.049564417165412e+01 5.15622e-09 2.82451e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.039212870580821e-01 1.039212888821493e-01 1.82407e-09 5.35154e-09 2 8.780408571371936e+00 8.780408571613423e+00 2.41487e-10 1.44410e-09 3 6.693824976269197e+00 6.693824976109227e+00 1.59971e-10 2.62786e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 -3.061056640209110e+00 -3.061056640019013e+00 1.90098e-10 1.55321e-09 2 -2.082715697480515e+00 -2.082715697095447e+00 3.85068e-10 7.72418e-11 3 -2.101948103875623e+00 -2.101948104657971e+00 7.82348e-10 6.47753e-09 ----------------------------------------------------------------------------------------------------- 18 Co 1 2.594426119536284e+00 2.594426119732879e+00 1.96595e-10 2.32121e-10 2 2.747731350756626e+00 2.747731350074679e+00 6.81947e-10 8.45115e-10 3 -6.885336357324908e-01 -6.885336355448921e-01 1.87599e-10 1.48273e-09 ----------------------------------------------------------------------------------------------------- 19 Co 1 1.650382125307915e+01 1.650382125671620e+01 3.63704e-09 2.96577e-09 2 -1.553537774784014e+01 -1.553537774878374e+01 9.43597e-10 3.05880e-09 3 -2.092219484557928e-01 -2.092219592691804e-01 1.08134e-08 5.80136e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.479258558250483e+01 -1.479258558448666e+01 1.98183e-09 2.83858e-09 2 1.658925618979123e+01 1.658925619224316e+01 2.45193e-09 2.93265e-09 3 3.260257275596843e+00 3.260257285386935e+00 9.79009e-09 7.78480e-09 ----------------------------------------------------------------------------------------------------- 21 Co 1 -5.204800316828835e+00 -5.204800316940204e+00 1.11370e-10 1.56188e-09 2 -6.939393460844222e-01 -6.939393475565921e-01 1.47217e-09 7.56589e-09 3 2.245449514757506e+00 2.245449515646918e+00 8.89413e-10 5.75123e-09 ----------------------------------------------------------------------------------------------------- 22 Co 1 4.894770920810509e+00 4.894770915521340e+00 5.28917e-09 5.72317e-10 2 1.502708273148281e+01 1.502708273289864e+01 1.41583e-09 2.79584e-09 3 1.451001788211142e+01 1.451001787720435e+01 4.90707e-09 5.29975e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 7.028450272971002e-01 7.028450278893251e-01 5.92225e-10 8.65571e-10 2 1.825358273370413e-01 1.825358274840718e-01 1.47030e-10 1.37889e-10 3 1.153634710819720e+00 1.153634710821297e+00 1.57652e-12 1.71342e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 6.596700255705892e-01 6.596700255607058e-01 9.88343e-12 5.96363e-11 2 -3.304526178728278e-01 -3.304526178627482e-01 1.00796e-11 5.35237e-11 3 -1.362815029547227e-01 -1.362815028759951e-01 7.87276e-11 4.71999e-11 ----------------------------------------------------------------------------------------------------- 25 Co 1 -2.047565976676545e+00 -2.047565977506850e+00 8.30304e-10 1.00812e-08 * 2 -4.918575003588496e+00 -4.918575003242249e+00 3.46247e-10 8.86280e-10 3 -3.954489752102719e+00 -3.954489752549036e+00 4.46317e-10 6.12769e-09 ----------------------------------------------------------------------------------------------------- 26 Co 1 -1.709553158675558e+00 -1.709553158632273e+00 4.32854e-11 8.59952e-10 2 3.524287194262108e+00 3.524287192473683e+00 1.78843e-09 2.96502e-09 3 -3.706865515002220e+00 -3.706865515542221e+00 5.40002e-10 1.20015e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.075986370451815e+01 1.075986370889485e+01 4.37670e-09 8.24716e-09 2 -1.555888600230836e+01 -1.555888600474305e+01 2.43469e-09 2.66282e-09 3 4.417288546821863e+00 4.417288551923496e+00 5.10163e-09 1.94026e-09 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.301078052648911e+01 -1.301078053060061e+01 4.11150e-09 3.78534e-09 2 1.418580554857820e+01 1.418580555209911e+01 3.52091e-09 3.04354e-09 3 1.970808357193500e+00 1.970808359083894e+00 1.89039e-09 7.79099e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 -3.007634853921415e+00 -3.007634855044493e+00 1.12308e-09 1.73270e-09 2 -2.311405865007022e+00 -2.311405864480929e+00 5.26093e-10 6.59973e-10 3 1.223021244873661e+00 1.223021244812429e+00 6.12321e-11 4.67599e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 9.503664101099712e-01 9.503664081853007e-01 1.92467e-09 2.04645e-09 2 4.869190533147655e+00 4.869190532402879e+00 7.44777e-10 1.79164e-09 3 3.294374741779051e+00 3.294374743372698e+00 1.59365e-09 3.80181e-09 ----------------------------------------------------------------------------------------------------- 31 Co 1 3.431143223630736e+00 3.431143224915562e+00 1.28483e-09 2.43560e-08 * 2 -2.677815943203124e+00 -2.677815942577590e+00 6.25534e-10 6.95664e-10 3 2.253623953397431e+00 2.253623953824924e+00 4.27493e-10 2.09253e-09 ----------------------------------------------------------------------------------------------------- 32 Co 1 2.735233713456155e+00 2.735233713319227e+00 1.36928e-10 1.95054e-09 2 3.494491480759431e+00 3.494491480895936e+00 1.36506e-10 3.15127e-10 3 2.527168448943387e+00 2.527168449015409e+00 7.20224e-11 9.15321e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 19, direction = 3: |F_model - F_numer| error = ----------------------- = 5.16838e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cr | a0 = 3.5804195404052734 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 -5.379419496049415e+00 -5.379419496186217e+00 1.36802e-10 3.53999e-09 2 1.958497861485113e-01 1.958497859958067e-01 1.52705e-10 4.33472e-11 3 -4.362963738333743e+00 -4.362963738697410e+00 3.63667e-10 4.02392e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 2.546942568979030e+00 2.546942569363821e+00 3.84791e-10 1.03497e-09 2 -4.819156583893521e-01 -4.819156580528995e-01 3.36453e-10 6.99206e-11 3 -2.776924052656705e+00 -2.776924053314147e+00 6.57443e-10 1.75059e-09 ----------------------------------------------------------------------------------------------------- 3 Cr 1 6.802818421312325e+00 6.802818421729398e+00 4.17073e-10 3.08414e-09 2 -2.630981989041817e+00 -2.630981987446768e+00 1.59505e-09 5.92374e-09 3 5.531772318029200e+00 5.531772318472136e+00 4.42935e-10 2.70334e-09 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -3.816595386213263e+00 -3.816595386580441e+00 3.67178e-10 8.42944e-10 2 4.082795156364759e+00 4.082795156234293e+00 1.30466e-10 7.28405e-10 3 1.126223052800242e+00 1.126223054830573e+00 2.03033e-09 5.09495e-09 ----------------------------------------------------------------------------------------------------- 5 Cr 1 1.321016493390873e+00 1.321016493625972e+00 2.35099e-10 1.03120e-09 2 4.809791141332294e-01 4.809791147141804e-01 5.80951e-10 3.38990e-10 3 -7.905588380899700e-01 -7.905588378607017e-01 2.29268e-10 5.13440e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 2.633123569344912e+00 2.633123567403897e+00 1.94101e-09 4.71424e-09 2 -3.292466638613890e+00 -3.292466638762920e+00 1.49030e-10 2.19323e-09 3 -1.998297182012169e-01 -1.998297158315351e-01 2.36968e-09 3.43239e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 2.719930043769609e-01 2.719930044055664e-01 2.86055e-11 3.92901e-11 2 -4.598874692268371e-01 -4.598874691011516e-01 1.25686e-10 1.39840e-10 3 -2.268596274587534e-01 -2.268596274532082e-01 5.54523e-12 3.44021e-11 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -1.244621256746566e+01 -1.244621256592142e+01 1.54424e-09 2.46830e-09 2 -4.465017091360242e-01 -4.465017105885959e-01 1.45257e-09 5.34027e-10 3 -1.223524780693182e+01 -1.223524780553605e+01 1.39577e-09 2.36249e-09 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -3.397303095737028e-01 -3.397303098755401e-01 3.01837e-10 1.79316e-09 2 -1.988578861434272e+00 -1.988578861483084e+00 4.88121e-11 5.29626e-10 3 -2.740474560114354e+00 -2.740474560266985e+00 1.52631e-10 3.27359e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -5.333940198828752e-01 -5.333940201109412e-01 2.28066e-10 4.23828e-10 2 -4.088476911861930e-01 -4.088476908409923e-01 3.45201e-10 2.41251e-09 3 -3.121073764535843e-02 -3.121073784202687e-02 1.96668e-10 1.60239e-09 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -8.784010466884405e+00 -8.784010470979918e+00 4.09551e-09 4.03942e-09 2 -4.066059055965307e+00 -4.066059055456655e+00 5.08652e-10 2.02185e-09 3 -1.422193046584227e+01 -1.422193046814748e+01 2.30521e-09 2.58949e-09 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -4.877544516870145e-01 -4.877544515536120e-01 1.33403e-10 1.93069e-09 2 3.469949939265895e+00 3.469949939645874e+00 3.79978e-10 4.78408e-10 3 1.962127143484924e+00 1.962127143528341e+00 4.34173e-11 1.19109e-09 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -3.835140542410012e+00 -3.835140540444245e+00 1.96577e-09 2.25936e-09 2 2.918668232140847e+00 2.918668232204677e+00 6.38294e-11 1.28244e-09 3 4.329533383086633e-01 4.329533373320380e-01 9.76625e-10 1.67906e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -1.899210612761886e-01 -1.899210611465978e-01 1.29591e-10 1.30790e-09 2 -1.134935795165937e-01 -1.134935795440548e-01 2.74611e-11 9.06049e-11 3 4.692502661655638e-01 4.692502660530838e-01 1.12480e-10 3.96130e-11 ----------------------------------------------------------------------------------------------------- 15 Cr 1 5.796606300353951e+00 5.796606297510364e+00 2.84359e-09 6.14734e-09 2 6.143859264045767e+00 6.143859264684812e+00 6.39044e-10 6.73050e-10 3 -2.644343186902376e+00 -2.644343185596811e+00 1.30557e-09 1.30504e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 2.125644207386855e+00 2.125644207338840e+00 4.80149e-11 7.65473e-10 2 4.093698843141928e+00 4.093698843548919e+00 4.06992e-10 4.65154e-09 3 -4.332353410702053e+00 -4.332353409034710e+00 1.66734e-09 1.29362e-09 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -1.135672459224213e+01 -1.135672458981279e+01 2.42934e-09 2.16502e-09 2 -2.731341382722362e+00 -2.731341378786086e+00 3.93628e-09 1.83432e-09 3 -1.055068194110068e+01 -1.055068193630777e+01 4.79291e-09 4.09413e-09 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -5.094372489053318e-01 -5.094372491772573e-01 2.71925e-10 7.98777e-10 2 -3.339709632197840e+00 -3.339709632075098e+00 1.22743e-10 9.16218e-11 3 -5.927662258657044e+00 -5.927662258879751e+00 2.22707e-10 2.80347e-09 ----------------------------------------------------------------------------------------------------- 19 Cr 1 1.076042092714039e+01 1.076042092492156e+01 2.21883e-09 3.63832e-10 2 -1.392491244291782e+00 -1.392491247876760e+00 3.58498e-09 2.87791e-09 3 1.410095850436998e+01 1.410095849749180e+01 6.87817e-09 6.94480e-09 ----------------------------------------------------------------------------------------------------- 20 Cr 1 -3.413362231649916e+00 -3.413362231811794e+00 1.61877e-10 3.37403e-09 2 -2.936992866819554e+00 -2.936992866733597e+00 8.59566e-11 6.55017e-10 3 1.880830970661235e+00 1.880830971042216e+00 3.80981e-10 9.37395e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -4.328646356780323e+00 -4.328646356662091e+00 1.18232e-10 2.80014e-09 2 -7.607471472230594e+00 -7.607471476660625e+00 4.43003e-09 1.54994e-09 3 1.100365477684555e+00 1.100365480456228e+00 2.77167e-09 1.08348e-09 ----------------------------------------------------------------------------------------------------- 22 Cr 1 1.286347166117166e+01 1.286347166037541e+01 7.96245e-10 2.27732e-10 2 4.276007243061119e+00 4.276007245495384e+00 2.43427e-09 5.80435e-09 3 7.062092962438005e+00 7.062092957296477e+00 5.14153e-09 5.23759e-09 ----------------------------------------------------------------------------------------------------- 23 Cr 1 4.424091630238730e+00 4.424091629289231e+00 9.49499e-10 1.99432e-09 2 -6.440118596750686e+00 -6.440118596586467e+00 1.64219e-10 4.26246e-10 3 3.040267927438576e+00 3.040267926005694e+00 1.43288e-09 4.34557e-09 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -4.318344652224798e+00 -4.318344653644693e+00 1.41989e-09 4.04205e-09 2 4.620681697261357e+00 4.620681698371141e+00 1.10978e-09 8.04227e-10 3 1.193548965060965e+00 1.193548964189383e+00 8.71582e-10 1.37890e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -7.618052725181524e+00 -7.618052726151539e+00 9.70014e-10 4.07301e-09 2 -4.359347833710162e+00 -4.359347833620209e+00 8.99529e-11 1.19705e-09 3 -1.260566800250701e+00 -1.260566801219277e+00 9.68577e-10 1.12950e-09 ----------------------------------------------------------------------------------------------------- 26 Cr 1 2.112371948227398e+00 2.112371948926915e+00 6.99517e-10 4.66747e-09 2 8.989751263218933e+00 8.989751274568320e+00 1.13494e-08 2.62184e-08 * 3 3.864390673887923e+00 3.864390674047619e+00 1.59696e-10 3.82135e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 3.658367776600571e+00 3.658367777687815e+00 1.08724e-09 5.31752e-09 2 5.643715402363179e+00 5.643715402075255e+00 2.87923e-10 6.39492e-10 3 6.301650840268811e+00 6.301650839345680e+00 9.23131e-10 4.60033e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -1.943152459877562e-01 -1.943152457175452e-01 2.70211e-10 8.07879e-10 2 4.737393377843878e-01 4.737393373046054e-01 4.79782e-10 2.67875e-10 3 9.196277790264127e-01 9.196277790958629e-01 6.94502e-11 3.86677e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 1.166745400437982e+01 1.166745400813189e+01 3.75207e-09 7.22599e-09 2 -2.216627805877884e+00 -2.216627806191784e+00 3.13900e-10 6.03022e-10 3 1.304621783551429e+01 1.304621783986406e+01 4.34977e-09 2.71020e-09 ----------------------------------------------------------------------------------------------------- 30 Cr 1 1.798401704000392e+00 1.798401704040345e+00 3.99538e-11 4.70470e-09 2 1.971296142657052e-01 1.971296145609632e-01 2.95258e-10 4.26351e-10 3 4.008098934435371e-01 4.008098936719980e-01 2.28461e-10 3.82905e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 2.513453405052374e+00 2.513453405100152e+00 4.77787e-11 1.88737e-09 2 -2.858876553026219e+00 -2.858876553317683e+00 2.91463e-10 1.14096e-10 3 -6.624596779349419e-01 -6.624596781548070e-01 2.19865e-10 2.00602e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 -3.745116267541928e+00 -3.745116267683830e+00 1.41902e-10 2.13532e-09 2 2.184885146941755e+00 2.184885147152812e+00 2.11057e-10 2.58095e-10 3 5.309788722391052e-01 5.309788724534564e-01 2.14351e-10 7.42428e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 1.18585e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Fe | a0 = 3.5596561431884766 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -5.645415999260038e+00 -5.645415998629386e+00 6.30652e-10 5.30062e-10 2 -4.390822092013492e-02 -4.390822229375332e-02 1.37362e-09 4.40676e-10 3 -6.784874371439538e+00 -6.784874371915823e+00 4.76285e-10 8.60737e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -9.994024188839937e+00 -9.994024184617528e+00 4.22241e-09 5.69648e-09 2 -1.206673388741942e+01 -1.206673389489380e+01 7.47438e-09 9.73087e-09 3 -1.363668090358638e+00 -1.363668090916600e+00 5.57962e-10 7.19597e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 6.969836345107282e+00 6.969836344794443e+00 3.12840e-10 4.39019e-10 2 -1.484518264798260e+00 -1.484518263745486e+00 1.05277e-09 2.99415e-09 3 6.999284138092939e+00 6.999284138658026e+00 5.65087e-10 6.09589e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.367462093780798e+01 -1.367462093825848e+01 4.50498e-10 2.43791e-09 2 -7.800073003561740e+00 -7.800073003553679e+00 8.06022e-12 2.33449e-09 3 -1.089199981651426e+01 -1.089199982000438e+01 3.49011e-09 4.14376e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.559487138946879e+00 -1.559487138989176e+00 4.22975e-11 9.61855e-10 2 -2.427731195698105e-01 -2.427731191573391e-01 4.12471e-10 1.49146e-09 3 -1.760219099785289e+00 -1.760219102068748e+00 2.28346e-09 2.67013e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -6.023608147455448e-01 -6.023608147472997e-01 1.75493e-12 6.99402e-10 2 3.048865071574333e-01 3.048865070976899e-01 5.97434e-11 1.89886e-09 3 5.539204145507910e-01 5.539204145554275e-01 4.63651e-12 5.21084e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 5.376943307948959e+00 5.376943307621069e+00 3.27890e-10 2.05780e-09 2 -3.524120705815264e+00 -3.524120705311659e+00 5.03605e-10 7.08843e-09 3 6.257897948805362e-01 6.257897963673291e-01 1.48679e-09 7.65583e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -2.886997676662665e+00 -2.886997670824912e+00 5.83775e-09 7.30152e-09 2 1.452211838765858e+01 1.452211839295764e+01 5.29906e-09 6.48974e-09 3 -1.011936532812694e+01 -1.011936533178674e+01 3.65981e-09 2.83425e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -5.798320716472221e+00 -5.798320720583300e+00 4.11108e-09 8.06434e-09 2 -5.815183417463790e+00 -5.815183416625128e+00 8.38662e-10 1.32293e-09 3 -8.952190267797599e+00 -8.952190267336320e+00 4.61279e-10 8.43470e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 8.323736382162508e-01 8.323736389807144e-01 7.64464e-10 7.36236e-09 2 3.542881562435921e+00 3.542881562458974e+00 2.30527e-11 2.65283e-09 3 -1.785195612729205e+00 -1.785195613646799e+00 9.17593e-10 2.30904e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 9.447733655938919e+00 9.447733656050563e+00 1.11644e-10 3.23262e-09 2 4.460520204391048e+00 4.460520203824333e+00 5.66715e-10 1.88847e-09 3 7.033367233552996e+00 7.033367234199188e+00 6.46192e-10 4.71619e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -7.720386303925274e-01 -7.720386303931889e-01 6.61471e-13 1.75546e-09 2 5.342521709406470e+00 5.342521709505225e+00 9.87548e-11 1.61242e-09 3 5.252319651014821e+00 5.252319651415360e+00 4.00539e-10 6.63536e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.237028942190039e+01 1.237028942291211e+01 1.01172e-09 2.38291e-10 2 1.016968058601126e+01 1.016968059428628e+01 8.27502e-09 1.10284e-08 * 3 -6.596794813819165e-01 -6.596794816932882e-01 3.11372e-10 7.93864e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -4.331205221315646e-01 -4.331205220890356e-01 4.25290e-11 6.34727e-11 2 -2.227949032715306e-01 -2.227949032797797e-01 8.24904e-12 6.66124e-10 3 2.182207128515800e-01 2.182207128743001e-01 2.27201e-11 2.97946e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -3.977339867143597e-01 -3.977339875443703e-01 8.30011e-10 5.62150e-10 2 -7.476436407485780e+00 -7.476436408081439e+00 5.95660e-10 7.73701e-09 3 -5.505228620107567e+00 -5.505228621742612e+00 1.63504e-09 4.83059e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 4.482882237774640e-01 4.482882238782121e-01 1.00748e-10 2.80757e-10 2 1.678416088842245e+00 1.678416088426963e+00 4.15282e-10 1.77890e-10 3 -1.362780780883287e+00 -1.362780780706486e+00 1.76801e-10 1.50885e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.767585158902305e+00 -1.767585158917715e+00 1.54101e-11 9.42237e-10 2 -2.386157862723448e+00 -2.386157862613174e+00 1.10274e-10 1.47373e-10 3 -2.586896616639959e+00 -2.586896617094210e+00 4.54250e-10 1.03761e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.304093096216569e+01 1.304093096215855e+01 7.14451e-12 7.46586e-09 2 -3.201508817248946e+00 -3.201508818311430e+00 1.06248e-09 4.29514e-09 3 6.467272965934295e+00 6.467272968138826e+00 2.20453e-09 2.62783e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.297391834171705e+00 -1.297391834385185e+00 2.13480e-10 1.22207e-09 2 -2.306138544981045e+00 -2.306138545605227e+00 6.24182e-10 5.82787e-11 3 1.331906201034901e+00 1.331906202561341e+00 1.52644e-09 1.06396e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.079193263358028e+00 -1.079193262822769e+00 5.35259e-10 1.04522e-09 2 7.751127443344996e-02 7.751127383519223e-02 5.98258e-10 6.61571e-10 3 3.572604903058703e+00 3.572604903227075e+00 1.68372e-10 2.86402e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.634155958346369e+00 -3.634155965455251e+00 7.10888e-09 5.88506e-10 2 -1.235948119740217e+01 -1.235948120314380e+01 5.74163e-09 1.37757e-09 3 7.123429753623626e+00 7.123429754819936e+00 1.19631e-09 2.68513e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.304297991709620e+00 6.304297991596097e+00 1.13523e-10 2.48185e-09 2 2.340185806634213e+00 2.340185806962108e+00 3.27895e-10 2.03128e-10 3 -2.852325465641170e+00 -2.852325465792335e+00 1.51165e-10 2.70879e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.018896907393727e+00 1.018896907834235e+00 4.40507e-10 2.10055e-09 2 -2.092152618652367e+00 -2.092152618912251e+00 2.59885e-10 7.85241e-10 3 1.122506327812204e+00 1.122506327512204e+00 2.99999e-10 1.17580e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -2.872217138511324e+00 -2.872217138283732e+00 2.27593e-10 7.32396e-10 2 5.445847234144138e+00 5.445847234868396e+00 7.24258e-10 1.34162e-09 3 4.974335442639457e+00 4.974335443162111e+00 5.22653e-10 1.09057e-08 * ----------------------------------------------------------------------------------------------------- 25 Fe 1 -4.163202767125946e+00 -4.163202766415892e+00 7.10054e-10 7.08242e-09 2 7.492970709868442e+00 7.492970710537771e+00 6.69329e-10 1.43072e-09 3 2.039220121717980e+00 2.039220121333901e+00 3.84078e-10 9.72094e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -9.858249892502041e+00 -9.858249892539085e+00 3.70441e-11 1.30360e-09 2 2.448497208967710e+00 2.448497209151005e+00 1.83295e-10 8.24931e-10 3 -6.401598056763961e+00 -6.401598056193659e+00 5.70302e-10 6.39911e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.518002334046364e+00 -1.518002334731589e+00 6.85225e-10 1.16904e-09 2 5.211353381743715e-01 5.211353375442609e-01 6.30111e-10 2.32025e-09 3 4.660185604916983e+00 4.660185604532167e+00 3.84817e-10 2.26412e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -4.821542298107041e-02 -4.821542321079935e-02 2.29729e-10 8.26365e-10 2 3.167285889950279e-01 3.167285911061629e-01 2.11113e-09 9.48961e-11 3 4.912815237285714e-01 4.912815236694294e-01 5.91420e-11 1.66249e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 4.414229039011187e+00 4.414229039093803e+00 8.26166e-11 5.24314e-09 2 -6.362151558131874e+00 -6.362151556411373e+00 1.72050e-09 2.04191e-09 3 -5.557425712236043e+00 -5.557425711450054e+00 7.85989e-10 1.00806e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.417898909690310e-01 -1.417898908451045e-01 1.23926e-10 1.44930e-10 2 6.540528042600447e+00 6.540528046792139e+00 4.19169e-09 1.71008e-08 * 3 5.414428350455895e+00 5.414428352719270e+00 2.26338e-09 2.41672e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.816432505886550e+00 1.816432506275607e+00 3.89056e-10 2.11967e-09 2 -6.893553861147190e-01 -6.893553865005200e-01 3.85801e-10 3.85197e-09 3 1.853615951675572e+00 1.853615951912922e+00 2.37349e-10 4.20614e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 6.103872273831865e+00 6.103872273880289e+00 4.84244e-11 1.45432e-09 2 2.869058665839545e+00 2.869058666112702e+00 2.73157e-10 3.87039e-10 3 6.849758228863529e+00 6.849758229032348e+00 1.68820e-10 1.21749e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 3.12839e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Mn | a0 = 3.8736019134521484 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 5.520654555566151e-02 5.520654555451213e-02 1.14939e-12 2.74295e-11 2 -3.187399802209780e-01 -3.187399802359313e-01 1.49533e-11 6.26407e-11 3 -7.874392887983581e-02 -7.874392887908728e-02 7.48526e-13 1.67513e-10 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -2.232683161535152e-01 -2.232683161004878e-01 5.30273e-11 3.69537e-11 2 -2.921518527290997e-01 -2.921518529809636e-01 2.51864e-10 2.15649e-09 3 -1.536886533753444e+00 -1.536886534171281e+00 4.17837e-10 5.08868e-09 * ----------------------------------------------------------------------------------------------------- 3 Mn 1 -1.154969313380339e+00 -1.154969313358233e+00 2.21061e-11 1.10556e-10 2 -3.832745157123510e+00 -3.832745157197342e+00 7.38325e-11 2.39789e-09 3 -3.652880137813224e+00 -3.652880141239329e+00 3.42610e-09 3.51729e-09 ----------------------------------------------------------------------------------------------------- 4 Mn 1 -1.175633006419416e+00 -1.175633006812571e+00 3.93155e-10 3.54289e-10 2 -3.097881319484718e+00 -3.097881319789557e+00 3.04838e-10 9.11738e-10 3 3.093818757260794e+00 3.093818757130333e+00 1.30461e-10 1.50877e-09 ----------------------------------------------------------------------------------------------------- 5 Mn 1 -7.735329548149548e-01 -7.735329549967667e-01 1.81812e-10 2.08489e-10 2 -4.960308005358864e-01 -4.960308005967513e-01 6.08648e-11 7.17627e-11 3 -1.094232602143938e+00 -1.094232602176791e+00 3.28533e-11 2.63550e-10 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -6.023344258857252e-02 -6.023344261779302e-02 2.92205e-11 4.96736e-11 2 3.097176568555089e-01 3.097176568523309e-01 3.17801e-12 7.25542e-11 3 -9.080895715409178e-02 -9.080895716902410e-02 1.49323e-11 7.09744e-11 ----------------------------------------------------------------------------------------------------- 7 Mn 1 3.871602991677838e+00 3.871602991900004e+00 2.22165e-10 2.70841e-09 2 -1.836166814240793e+00 -1.836166813568902e+00 6.71891e-10 2.02918e-09 3 -1.835817196315479e+00 -1.835817196307055e+00 8.42371e-12 1.19559e-09 ----------------------------------------------------------------------------------------------------- 8 Mn 1 1.124050913672103e+00 1.124050913966306e+00 2.94203e-10 1.15596e-09 2 3.374614505562887e+00 3.374614505423030e+00 1.39857e-10 4.66698e-10 3 -7.877772272621225e-01 -7.877772272128255e-01 4.92970e-11 1.14703e-09 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -7.101087141712313e-01 -7.101087149353225e-01 7.64091e-10 1.10500e-09 2 1.560387575563264e+00 1.560387575767144e+00 2.03880e-10 1.32735e-09 3 -2.086802760515817e+00 -2.086802760443764e+00 7.20526e-11 1.25970e-10 ----------------------------------------------------------------------------------------------------- 10 Mn 1 1.248502965269221e+00 1.248502965310055e+00 4.08342e-11 2.32926e-10 2 1.247198253404306e+00 1.247198253404682e+00 3.76144e-13 5.29459e-11 3 4.322623829046538e-02 4.322623829344277e-02 2.97739e-12 6.55561e-11 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -3.282295505486675e+00 -3.282295504909006e+00 5.77669e-10 6.58364e-09 * 2 3.610016737282790e-02 3.610016785772990e-02 4.84902e-10 5.25350e-10 3 -3.437880001129514e+00 -3.437880003559171e+00 2.42966e-09 2.66328e-09 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -1.761520716998930e-01 -1.761520716566838e-01 4.32092e-11 5.47919e-11 2 3.764637690947645e-01 3.764637690004969e-01 9.42675e-11 5.01346e-11 3 -5.000759140564972e-01 -5.000759141134344e-01 5.69372e-11 6.70074e-11 ----------------------------------------------------------------------------------------------------- 13 Mn 1 4.985180586916531e-01 4.985180587052562e-01 1.36031e-11 7.70331e-11 2 3.159590586195495e-01 3.159590585840715e-01 3.54780e-11 3.36879e-11 3 1.846238129513470e-01 1.846238128006143e-01 1.50733e-10 1.14373e-10 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -9.112794870072401e-02 -9.112794869688307e-02 3.84094e-12 2.48934e-11 2 -6.073217592803361e-02 -6.073217592574514e-02 2.28847e-12 9.67701e-11 3 -4.997328724240169e-02 -4.997328725034729e-02 7.94560e-12 8.96947e-11 ----------------------------------------------------------------------------------------------------- 15 Mn 1 1.475092080184893e+00 1.475092080122563e+00 6.23304e-11 6.59020e-10 2 -1.690019931149997e+00 -1.690019930980259e+00 1.69738e-10 9.55175e-10 3 -2.558786751401383e-01 -2.558786750403275e-01 9.98108e-11 2.36282e-10 ----------------------------------------------------------------------------------------------------- 16 Mn 1 -1.491398655692594e+00 -1.491398655593655e+00 9.89395e-11 1.19360e-09 2 2.869141647055542e+00 2.869141646667089e+00 3.88453e-10 1.65691e-09 3 -1.401089368245565e+00 -1.401089368123874e+00 1.21691e-10 4.78833e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 -1.029033753907085e+00 -1.029033753841450e+00 6.56346e-11 7.11020e-11 2 -4.469226790145960e-01 -4.469226789997339e-01 1.48621e-11 3.80697e-11 3 1.782743755082603e-01 1.782743755249286e-01 1.66683e-11 1.21211e-10 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -6.944735395718269e-01 -6.944735396169464e-01 4.51195e-11 9.00053e-10 2 4.174570341639154e+00 4.174570341604928e+00 3.42260e-11 1.13089e-09 3 3.683764831593572e+00 3.683764831822015e+00 2.28443e-10 1.15185e-09 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -9.022485459617363e-01 -9.022485459732396e-01 1.15032e-11 8.84188e-10 2 -1.016323178842603e+00 -1.016323178993336e+00 1.50733e-10 1.04020e-09 3 -1.792084951101391e-01 -1.792084949602434e-01 1.49896e-10 4.43484e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -2.415001156396189e+00 -2.415001156917682e+00 5.21493e-10 8.42274e-10 2 -2.733404975836514e+00 -2.733404976254415e+00 4.17901e-10 5.27803e-09 * 3 1.835950265490917e-01 1.835950266047081e-01 5.56164e-11 1.58301e-10 ----------------------------------------------------------------------------------------------------- 21 Mn 1 -2.013681461108050e+00 -2.013681461057229e+00 5.08216e-11 9.91800e-10 2 -2.667001261027908e+00 -2.667001261122909e+00 9.50013e-11 4.30864e-10 3 3.792553281795178e+00 3.792553281780698e+00 1.44804e-11 1.16889e-09 ----------------------------------------------------------------------------------------------------- 22 Mn 1 1.273640061787007e+00 1.273640061653267e+00 1.33740e-10 5.39033e-10 2 2.459018640163452e+00 2.459018640073871e+00 8.95808e-11 6.93123e-10 3 7.252289837344718e-01 7.252289838959727e-01 1.61501e-10 3.02797e-10 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -4.291038045052201e-02 -4.291038039257232e-02 5.79497e-11 1.61330e-10 2 -1.729528520464974e-01 -1.729528520381066e-01 8.39079e-12 1.31202e-10 3 1.504954547839267e-01 1.504954547957920e-01 1.18653e-11 1.77408e-10 ----------------------------------------------------------------------------------------------------- 24 Mn 1 9.129449402963727e-01 9.129449405377895e-01 2.41417e-10 6.43353e-10 2 1.111929677211693e+00 1.111929677351694e+00 1.40001e-10 5.65799e-10 3 -2.690169464688883e-01 -2.690169464688277e-01 6.05627e-14 1.17076e-10 ----------------------------------------------------------------------------------------------------- 25 Mn 1 -3.551370019177263e-02 -3.551370019384107e-02 2.06844e-12 2.35488e-10 2 1.322485455126725e-02 1.322485460043600e-02 4.91687e-11 2.86570e-10 3 4.724658393357355e-01 4.724658393032163e-01 3.25192e-11 4.71156e-11 ----------------------------------------------------------------------------------------------------- 26 Mn 1 1.499169690185862e+00 1.499169690078618e+00 1.07244e-10 1.09804e-09 2 4.516619675509026e-01 4.516619674323786e-01 1.18524e-10 1.19128e-10 3 -1.329584032448325e+00 -1.329584032392192e+00 5.61331e-11 7.15132e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 2.714097963163741e+00 2.714097963175538e+00 1.17968e-11 4.51548e-10 2 1.844591387538650e+00 1.844591387604741e+00 6.60907e-11 1.53440e-10 3 1.484133619527051e-01 1.484133621215687e-01 1.68864e-10 5.34458e-10 ----------------------------------------------------------------------------------------------------- 28 Mn 1 -1.464498103066802e+00 -1.464498103035439e+00 3.13631e-11 9.11446e-10 2 1.839880943598791e-01 1.839880946049410e-01 2.45062e-10 3.28785e-11 3 1.079223801292890e+00 1.079223801209362e+00 8.35279e-11 9.83666e-10 ----------------------------------------------------------------------------------------------------- 29 Mn 1 2.726948817148037e+00 2.726948817214306e+00 6.62688e-11 6.97671e-10 2 -1.991652686136379e+00 -1.991652685838806e+00 2.97573e-10 9.81664e-10 3 4.147478859433849e+00 4.147478859811335e+00 3.77486e-10 7.85715e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 1.675159993365208e+00 1.675159993012653e+00 3.52555e-10 1.39444e-10 2 3.133669715094635e-01 3.133669715926621e-01 8.31986e-11 1.55184e-09 3 -9.050091852488303e-01 -9.050091851633689e-01 8.54614e-11 2.76659e-09 ----------------------------------------------------------------------------------------------------- 31 Mn 1 1.283595605999557e-02 1.283595605083450e-02 9.16108e-12 1.47934e-10 2 -2.803761712986181e-01 -2.803761712705620e-01 2.80561e-11 2.18201e-10 3 -9.965379065986675e-02 -9.965379070263952e-02 4.27728e-11 1.48387e-10 ----------------------------------------------------------------------------------------------------- 32 Mn 1 -1.351690407295692e+00 -1.351690407338491e+00 4.27987e-11 2.57182e-10 2 2.911672675630221e-01 2.911672674172124e-01 1.45810e-10 3.79449e-10 3 1.708156415105832e+00 1.708156415048198e+00 5.76339e-11 2.63970e-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 = 11, direction = 2: |F_model - F_numer| error = ----------------------- = 1.34321e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 3.5018606185913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.238882659949941e-01 -1.238882659427407e-01 5.22534e-11 3.96183e-10 2 1.304189106124153e-01 1.304189105501378e-01 6.22775e-11 3.37287e-10 3 2.064375463739102e-01 2.064375463725905e-01 1.31969e-12 7.42447e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 2.044746044826886e+00 2.044746045608371e+00 7.81485e-10 1.10931e-09 2 -1.496988191795896e+00 -1.496988192768756e+00 9.72860e-10 2.40889e-09 3 4.510744411334241e-01 4.510744403661180e-01 7.67306e-10 3.74069e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -7.005730561412634e+00 -7.005730561753689e+00 3.41054e-10 2.51021e-09 2 4.711999714257981e-01 4.711999736108720e-01 2.18507e-09 1.02483e-09 3 1.649092204759467e+00 1.649092204885712e+00 1.26245e-10 2.74245e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 6.408089881222824e-01 6.408089880292485e-01 9.30339e-11 1.08646e-10 2 -2.346215785880112e+00 -2.346215786043909e+00 1.63797e-10 5.24386e-10 3 -9.202252456515936e-02 -9.202252460371481e-02 3.85555e-11 1.57971e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 7.380369229814814e-01 7.380369247251963e-01 1.74371e-09 9.95250e-10 2 -5.586650950397040e-01 -5.586650935419228e-01 1.49778e-09 2.81678e-09 3 -7.318906689913892e+00 -7.318906687853231e+00 2.06066e-09 2.39923e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.201111948432408e+01 1.201111948330657e+01 1.01751e-09 1.87752e-09 2 -1.216488389836215e+01 -1.216488389740245e+01 9.59702e-10 2.57160e-09 3 -2.122464793074197e+00 -2.122464781624226e+00 1.14500e-08 7.25660e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 8.499617675997467e+00 8.499617675827574e+00 1.69893e-10 1.40414e-10 2 -3.257046076249807e+00 -3.257046076037295e+00 2.12513e-10 2.84477e-10 3 2.239150510614961e+00 2.239150510713344e+00 9.83835e-11 2.13580e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -6.501638679458661e+00 -6.501638679020158e+00 4.38503e-10 5.28297e-09 2 7.087597644924943e+00 7.087597645058046e+00 1.33102e-10 1.35766e-09 3 -6.304868199435281e+00 -6.304868198735284e+00 6.99997e-10 4.16205e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -3.049663149998623e+00 -3.049663150198791e+00 2.00168e-10 1.66498e-09 2 5.323372851619235e-01 5.323372867404169e-01 1.57849e-09 2.97640e-09 3 -8.670766486032067e-01 -8.670766479851139e-01 6.18093e-10 1.93332e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.594606788742133e+00 1.594606788709377e+00 3.27560e-11 5.34017e-10 2 1.902371021270277e+00 1.902371021910385e+00 6.40108e-10 3.10323e-10 3 -1.241731727443362e+00 -1.241731727040921e+00 4.02441e-10 2.91946e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.467186549759041e+00 1.467186549103906e+00 6.55136e-10 1.23307e-10 2 -5.988087384518073e+00 -5.988087383824413e+00 6.93659e-10 5.85431e-10 3 -2.471472233786422e+00 -2.471472232251918e+00 1.53450e-09 4.02984e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.816298889305323e+00 -1.816298889759034e+00 4.53711e-10 1.88431e-09 2 1.619486362855397e+00 1.619486362248149e+00 6.07247e-10 4.57327e-09 3 1.107143762728952e+00 1.107143762365006e+00 3.63946e-10 7.21793e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.270923264926726e+01 -1.270923264398614e+01 5.28112e-09 1.51405e-08 * 2 1.075980891003435e+01 1.075980890830560e+01 1.72875e-09 3.73278e-09 3 1.976998059886865e+00 1.976998049741329e+00 1.01455e-08 4.11964e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.649038127608481e-01 1.649038128464285e-01 8.55804e-11 2.46716e-10 2 7.088572375197720e-01 7.088572375208296e-01 1.05760e-12 2.52299e-10 3 -6.318019478086901e-01 -6.318019476942888e-01 1.14401e-10 3.82698e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.823691321934426e+00 1.823691320915813e+00 1.01861e-09 1.33487e-09 2 7.152146586225570e-01 7.152146590667118e-01 4.44155e-10 5.04964e-10 3 2.038366451934927e+00 2.038366452009342e+00 7.44151e-11 1.22792e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.936427321441861e+00 1.936427321494709e+00 5.28479e-11 1.46071e-09 2 1.718072582103475e+00 1.718072581151383e+00 9.52092e-10 8.65801e-10 3 2.877749783095346e-01 2.877749785505173e-01 2.40983e-10 3.87038e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -6.770832747143655e-01 -6.770832744713359e-01 2.43030e-10 1.08542e-09 2 -2.419994816727653e+00 -2.419994817456240e+00 7.28588e-10 1.31030e-09 3 -4.259335486805337e+00 -4.259335489416668e+00 2.61133e-09 3.02709e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.292928168290188e+01 -1.292928168213310e+01 7.68779e-10 3.37224e-09 2 2.572177152838164e+00 2.572177155466276e+00 2.62811e-09 2.21132e-09 3 -8.598338695139004e+00 -8.598338692635778e+00 2.50323e-09 4.17459e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.796314494827237e+00 1.796314494638281e+00 1.88956e-10 2.16455e-09 2 -1.596540598364439e+00 -1.596540598899069e+00 5.34630e-10 6.31455e-10 3 2.089866863172538e+00 2.089866860438523e+00 2.73401e-09 4.62216e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.605253444224190e-01 -1.605253445090840e-01 8.66650e-11 1.60519e-10 2 3.874741755498889e+00 3.874741756709523e+00 1.21063e-09 1.56454e-09 3 2.314869519477149e+00 2.314869520459371e+00 9.82222e-10 3.50617e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.625865885015079e+00 1.625865886817404e+00 1.80233e-09 2.27327e-10 2 -6.025031670037791e+00 -6.025031670515768e+00 4.77978e-10 5.91851e-09 3 4.423506022289645e+00 4.423506021919795e+00 3.69851e-10 8.54389e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 9.652241805753825e+00 9.652241805543534e+00 2.10290e-10 2.38738e-09 2 1.287879347564513e+01 1.287879347260462e+01 3.04051e-09 5.59841e-09 3 -1.220175316283390e+01 -1.220175316405866e+01 1.22476e-09 1.24539e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.680798485889867e+00 2.680798488447239e+00 2.55737e-09 2.52570e-09 2 -1.573772167753924e+01 -1.573772167760802e+01 6.87841e-11 1.94537e-08 * 3 1.073748965899877e+01 1.073748965907273e+01 7.39639e-11 2.68009e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 7.585426459093616e-01 7.585426450119085e-01 8.97453e-10 1.33481e-08 * 2 -4.369415245592894e-01 -4.369415270156521e-01 2.45636e-09 4.95198e-10 3 1.629032609142874e+01 1.629032609063407e+01 7.94664e-10 2.63683e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -3.472503346606341e+00 -3.472503346431645e+00 1.74696e-10 7.44498e-10 2 -1.231296382092266e+00 -1.231296381586668e+00 5.05599e-10 3.11223e-10 3 2.033068792771273e+00 2.033068792316278e+00 4.54995e-10 1.06482e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.151166982027557e+00 -1.151166977650450e+00 4.37711e-09 4.82503e-09 2 5.828989685067919e+00 5.828989685592832e+00 5.24913e-10 7.30714e-09 3 -1.017750179141309e+01 -1.017750178768030e+01 3.73279e-09 2.26448e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 4.119167582988670e-01 4.119167540871250e-01 4.21174e-09 3.84193e-09 2 -9.112618012390309e+00 -9.112618011843310e+00 5.46999e-10 2.35726e-10 3 4.281858586426607e+00 4.281858586429927e+00 3.32001e-12 8.84689e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -5.326422903426926e+00 -5.326422902036246e+00 1.39068e-09 1.00735e-08 2 2.596933882599807e+00 2.596933881159970e+00 1.43984e-09 5.59742e-10 3 3.067045411688556e+00 3.067045411732790e+00 4.42335e-11 3.14352e-08 * ----------------------------------------------------------------------------------------------------- 29 Ni 1 -8.796914339926474e-01 -8.796914341573087e-01 1.64661e-10 3.72967e-10 2 5.195843232770301e+00 5.195843230668947e+00 2.10135e-09 3.38919e-09 3 -3.323481180645742e+00 -3.323481180556243e+00 8.94995e-11 2.62679e-11 ----------------------------------------------------------------------------------------------------- 30 Ni 1 5.426147609068108e-01 5.426147607927210e-01 1.14090e-10 9.52220e-10 2 2.132078658374682e+00 2.132078658534980e+00 1.60298e-10 9.11821e-09 3 -2.810133220343769e+00 -2.810133220346897e+00 3.12772e-12 3.47411e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.774854505835451e-01 -1.774854505793369e-01 4.20816e-12 1.18486e-10 2 -2.110666239543103e+00 -2.110666239288381e+00 2.54722e-10 3.97443e-10 3 1.848744972736333e+00 1.848744972811685e+00 7.53519e-11 2.00380e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 7.591172866621625e+00 7.591172861068903e+00 5.55272e-09 6.68743e-09 2 3.757774925774032e+00 3.757774920977399e+00 4.79663e-09 4.43474e-09 3 5.378074427079411e+00 5.378074425650090e+00 1.42932e-09 5.42214e-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 = 27, direction = 1: |F_model - F_numer| error = ----------------------- = 1.02247e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni | a0 = 3.6063265576501733 | (Configuration in file "config-CoCrFeMnNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 -1.858153420613639e+00 -1.858153420276567e+00 3.37071e-10 5.63996e-10 2 -2.106541511686391e+00 -2.106541511604951e+00 8.14402e-11 5.75527e-09 3 3.469538765698145e-01 3.469538763178246e-01 2.51990e-10 6.66659e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 4.623953750602388e+00 4.623953751359523e+00 7.57136e-10 2.15824e-09 2 2.183633728824772e+00 2.183633728801724e+00 2.30482e-11 2.98175e-11 3 -3.105265827630507e+00 -3.105265828599392e+00 9.68885e-10 5.39480e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -5.871400944490189e+00 -5.871400944468395e+00 2.17932e-11 2.72297e-10 2 -1.284991852772095e+00 -1.284991853065689e+00 2.93594e-10 2.32638e-10 3 -4.090221797104689e+00 -4.090221796988533e+00 1.16155e-10 1.44719e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 -4.590424514453471e+00 -4.590424514975459e+00 5.21988e-10 9.39215e-10 2 -7.642627674636455e+00 -7.642627676281608e+00 1.64515e-09 8.67443e-09 3 9.733724321780855e+00 9.733724327701710e+00 5.92085e-09 6.44533e-09 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -1.567505024689922e-01 -1.567505026835015e-01 2.14509e-10 5.88987e-10 2 -5.302624365174327e-01 -5.302624361939434e-01 3.23489e-10 3.11480e-11 3 -1.929894638867212e+00 -1.929894638619823e+00 2.47389e-10 3.14619e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -7.065664412923621e-01 -7.065664412847736e-01 7.58849e-12 2.16929e-11 2 2.185714623853163e-01 2.185714624055026e-01 2.01863e-11 7.61353e-11 3 5.248298416610704e-01 5.248298416813194e-01 2.02490e-11 9.00904e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.700856055380182e+00 1.700856051845085e+00 3.53510e-09 1.17039e-08 2 3.257434657476847e-02 3.257434612986382e-02 4.44905e-10 1.12118e-09 3 1.129501960929665e+00 1.129501961129213e+00 1.99549e-10 9.09162e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.012160346500040e+00 1.012160346926217e+00 4.26177e-10 6.11867e-10 2 6.215561655406655e+00 6.215561656484120e+00 1.07746e-09 3.65267e-09 3 -3.353437808210098e+00 -3.353437808313565e+00 1.03468e-10 7.31775e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 -1.165901706139709e+00 -1.165901710348343e+00 4.20863e-09 1.83684e-11 2 5.398308280364631e+00 5.398308281664809e+00 1.30018e-09 4.09048e-10 3 -6.663202359547937e+00 -6.663202362865229e+00 3.31729e-09 5.80177e-09 ----------------------------------------------------------------------------------------------------- 10 Co 1 9.898253538285433e+00 9.898253536796629e+00 1.48880e-09 2.11571e-09 2 1.188265455133912e+00 1.188265451479750e+00 3.65416e-09 5.99038e-10 3 -9.875870619535355e+00 -9.875870614672060e+00 4.86330e-09 2.82462e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.637652242504515e+00 2.637652242276683e+00 2.27832e-10 2.76603e-09 2 2.624619933471293e+00 2.624619933422239e+00 4.90537e-11 6.43743e-10 3 2.236043868252833e+00 2.236043868009214e+00 2.43618e-10 7.76249e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -8.777076689112992e+00 -8.777076688614125e+00 4.98867e-10 5.48020e-10 2 -3.041873880509565e-01 -3.041873865755763e-01 1.47538e-09 4.67781e-11 3 9.512062733813854e+00 9.512062727996900e+00 5.81695e-09 5.44997e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -4.128234181659714e+00 -4.128234182953729e+00 1.29401e-09 3.92976e-09 2 -4.984841319835989e+00 -4.984841318990612e+00 8.45377e-10 2.98226e-10 3 -2.127708588557303e+00 -2.127708588645068e+00 8.77640e-11 2.98374e-10 ----------------------------------------------------------------------------------------------------- 14 Mn 1 1.997483465283582e+01 1.997483465266914e+01 1.66683e-10 1.59133e-08 * 2 5.072980431080318e+00 5.072980430872435e+00 2.07883e-10 4.26136e-10 3 -2.052323406376694e+01 -2.052323406271369e+01 1.05324e-09 2.12824e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 6.362546799088595e+00 6.362546799737888e+00 6.49292e-10 1.20963e-09 2 -1.382724996784723e+01 -1.382724996997420e+01 2.12697e-09 4.81639e-09 3 1.686907574707660e+00 1.686907575040132e+00 3.32472e-10 3.27640e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -2.327692398080440e+01 -2.327692398069336e+01 1.11040e-10 2.75151e-09 2 1.030233671092339e+01 1.030233670987668e+01 1.04671e-09 2.89658e-09 3 1.614633437533703e+01 1.614633437168424e+01 3.65279e-09 5.41356e-09 ----------------------------------------------------------------------------------------------------- 17 Mn 1 -1.050412659628619e+00 -1.050412659631322e+00 2.70228e-12 1.78025e-10 2 1.852865303118129e-01 1.852865305569557e-01 2.45143e-10 1.86897e-10 3 7.508342154637316e-01 7.508342155262132e-01 6.24816e-11 5.58003e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.417728439573573e+00 1.417728441188572e+00 1.61500e-09 1.02789e-09 2 8.749951194494308e-01 8.749951193908824e-01 5.85484e-11 6.80577e-11 3 -6.813803523486371e+00 -6.813803522443623e+00 1.04275e-09 5.12087e-09 ----------------------------------------------------------------------------------------------------- 19 Cr 1 9.555606996628148e-01 9.555606992446443e-01 4.18170e-10 4.00158e-10 2 -2.385740718313260e+00 -2.385740718355960e+00 4.27005e-11 7.93203e-10 3 1.377329103368273e-01 1.377329100433837e-01 2.93444e-10 3.12285e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.101066615611835e+01 -1.101066615159328e+01 4.52508e-09 1.27294e-08 * 2 -5.913364418221587e+00 -5.913364416109351e+00 2.11224e-09 2.57834e-09 3 2.555411514496915e+00 2.555411516799836e+00 2.30292e-09 1.14519e-08 ----------------------------------------------------------------------------------------------------- 21 Fe 1 3.869616193138820e+00 3.869616192663774e+00 4.75047e-10 5.12582e-10 2 -3.820722745450286e+00 -3.820722744952210e+00 4.98076e-10 2.46826e-09 3 6.764426393889146e+00 6.764426394277751e+00 3.88605e-10 3.57150e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 9.167813810460866e-01 9.167813811415252e-01 9.54385e-11 4.04357e-10 2 5.130772278838447e-01 5.130772273615618e-01 5.22283e-10 5.18362e-10 3 -2.537524132987240e+00 -2.537524132897928e+00 8.93121e-11 6.19219e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -3.053030781116909e-01 -3.053030780306522e-01 8.10387e-11 1.57850e-11 2 -1.331762299563890e+00 -1.331762299460864e+00 1.03026e-10 7.41736e-11 3 1.210082440427610e+00 1.210082440547849e+00 1.20239e-10 8.86756e-10 ----------------------------------------------------------------------------------------------------- 24 Mn 1 4.971710667142183e+00 4.971710667118959e+00 2.32241e-11 1.90932e-09 2 -3.526147723999016e+00 -3.526147724213839e+00 2.14822e-10 1.56082e-09 3 3.232220989503513e+00 3.232220990004683e+00 5.01170e-10 2.31198e-09 ----------------------------------------------------------------------------------------------------- 25 Mn 1 -7.449861169182668e-01 -7.449861164963055e-01 4.21961e-10 2.08312e-09 2 -4.060966267220043e+00 -4.060966268223440e+00 1.00340e-09 9.17952e-10 3 -4.084868940843017e+00 -4.084868941624031e+00 7.81014e-10 8.64785e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -3.714539221025998e+00 -3.714539218831407e+00 2.19459e-09 3.01498e-09 2 1.264830478274345e+00 1.264830478870834e+00 5.96489e-10 1.58659e-09 3 -4.239883354837325e+00 -4.239883355014496e+00 1.77171e-10 5.53992e-11 ----------------------------------------------------------------------------------------------------- 27 Co 1 4.078002748453476e+00 4.078002749616577e+00 1.16310e-09 4.48615e-09 2 9.314462721954856e+00 9.314462721502730e+00 4.52125e-10 1.03874e-08 3 2.338268625969867e+00 2.338268628934002e+00 2.96414e-09 2.78705e-09 ----------------------------------------------------------------------------------------------------- 28 Co 1 -3.734553979796417e-01 -3.734553982889487e-01 3.09307e-10 3.86232e-10 2 2.985841552170244e+00 2.985841553296971e+00 1.12673e-09 1.16511e-09 3 3.979832131089335e+00 3.979832131774965e+00 6.85630e-10 3.60637e-09 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -2.390185412449292e+00 -2.390185415633545e+00 3.18425e-09 9.19834e-09 2 -6.417465842253064e+00 -6.417465839779972e+00 2.47309e-09 2.84211e-09 3 -6.588378177304958e+00 -6.588378177247931e+00 5.70273e-11 1.59316e-08 * ----------------------------------------------------------------------------------------------------- 30 Cr 1 4.463498301780685e+00 4.463498300655591e+00 1.12509e-09 3.77161e-09 2 4.029919136571465e+00 4.029919135663053e+00 9.08412e-10 1.17207e-09 3 2.895705632140946e+00 2.895705632312375e+00 1.71429e-10 6.83293e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 3.519336125855525e-02 3.519336122873425e-02 2.98210e-11 7.27002e-10 2 1.620428340812794e+00 1.620428340400920e+00 4.11874e-10 1.60898e-09 3 1.095374987570807e+00 1.095374987552578e+00 1.82292e-11 1.07701e-09 ----------------------------------------------------------------------------------------------------- 32 Mn 1 3.202631246014155e+00 3.202631245845760e+00 1.68396e-10 4.10212e-09 2 4.111179054773841e+00 4.111179051989816e+00 2.78403e-09 3.64782e-09 3 9.657045438737480e+00 9.657045441486220e+00 2.74874e-09 3.88723e-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 = 7, direction = 2: |F_model - F_numer| error = ----------------------- = 1.36581e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.16838e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 5.16838e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.