!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LeeLeeKim_2006_FeN__MO_432861766738_002 Supported species : Fe N 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 = Fe | a0 = 3.5673227310180664 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.299636773515860e-01 5.299636773623330e-01 1.07470e-11 9.89604e-11 2 -1.398842103922727e+00 -1.398842103922809e+00 8.26006e-14 1.79081e-11 3 -1.396105503396710e+00 -1.396105503401917e+00 5.20717e-12 9.59965e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.824388266800276e+00 -2.824388266801342e+00 1.06626e-12 4.54602e-10 2 2.319418847254940e+00 2.319418847272432e+00 1.74918e-11 2.22717e-10 3 2.952052577841064e-01 2.952052577841485e-01 4.21330e-14 1.16055e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.387805868621377e-01 3.387805868266976e-01 3.54401e-11 7.91903e-11 2 1.987873896584616e-01 1.987873896544000e-01 4.06156e-12 6.95769e-11 3 -5.425099808525415e-01 -5.425099809160657e-01 6.35242e-11 2.89779e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 8.569547760278952e-01 8.569547760413293e-01 1.34341e-11 2.07681e-10 2 1.916202196003047e+00 1.916202196017984e+00 1.49372e-11 1.80086e-10 3 1.705110508965479e+00 1.705110508948180e+00 1.72988e-11 2.60251e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.962848963468902e+00 1.962848963445449e+00 2.34535e-11 1.33808e-10 2 -2.542653450039912e+00 -2.542653450042783e+00 2.87015e-12 2.42428e-11 3 3.407819311907122e-01 3.407819311921235e-01 1.41126e-12 2.04164e-09 * ----------------------------------------------------------------------------------------------------- 6 Fe 1 -2.028734504771405e-01 -2.028734504929999e-01 1.58593e-11 7.29146e-11 2 8.058204608520393e-01 8.058204608464890e-01 5.55034e-12 3.28234e-10 3 3.632721325319225e-01 3.632721325320299e-01 1.07414e-13 3.45632e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.184219221222727e+00 1.184219221219101e+00 3.62577e-12 1.37381e-10 2 -3.210855547739097e+00 -3.210855547641847e+00 9.72502e-11 2.25356e-10 3 -3.344159624367846e+00 -3.344159624359878e+00 7.96785e-12 4.43149e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.287101642697756e+00 -1.287101642699664e+00 1.90825e-12 3.59335e-11 2 -7.947275202143855e-01 -7.947275202288860e-01 1.45005e-11 1.21019e-10 3 -1.140725133793675e+00 -1.140725133808411e+00 1.47367e-11 4.41748e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -3.575024537432094e-03 -3.575024540217414e-03 2.78532e-12 7.01272e-11 2 -1.017755240598461e+00 -1.017755240571234e+00 2.72278e-11 1.44411e-10 3 -6.781700899704290e-01 -6.781700899826931e-01 1.22641e-11 3.61081e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.078813522721701e+00 -1.078813522715438e+00 6.26299e-12 3.92368e-11 2 8.079810409210068e-01 8.079810409603737e-01 3.93670e-11 1.84846e-10 3 -1.517535569703561e+00 -1.517535569716245e+00 1.26841e-11 2.36415e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.404060492435388e+00 -1.404060492421489e+00 1.38991e-11 1.33485e-09 * 2 -1.200261139235739e+00 -1.200261139177615e+00 5.81240e-11 3.70997e-10 3 1.736935784811360e+00 1.736935784875264e+00 6.39042e-11 1.14900e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.799440542385977e-01 3.799440542305170e-01 8.08076e-12 2.66322e-10 2 5.223732920485523e-01 5.223732920581659e-01 9.61353e-12 1.77285e-10 3 8.547251282880017e-01 8.547251282644490e-01 2.35527e-11 1.73249e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.852183663888084e+00 -1.852183663937585e+00 4.95017e-11 1.62511e-10 2 -3.000599558958363e+00 -3.000599558947401e+00 1.09628e-11 3.03793e-10 3 -4.133934534048052e+00 -4.133934534053487e+00 5.43476e-12 2.73810e-09 * ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.115287293688864e+00 1.115287293596810e+00 9.20541e-11 5.93710e-11 2 2.453510993634591e+00 2.453510993526527e+00 1.08063e-10 1.45275e-10 3 -1.400280697804070e+00 -1.400280697775322e+00 2.87488e-11 4.91601e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.804238550034964e+00 3.804238550010029e+00 2.49347e-11 3.73986e-10 2 -3.870097874221925e+00 -3.870097874208314e+00 1.36104e-11 2.40838e-08 * 3 6.779468520614002e-01 6.779468520471981e-01 1.42021e-11 5.74490e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.859091845204517e-01 1.859091845592968e-01 3.88451e-11 3.60572e-10 2 3.414508797476777e+00 3.414508797452307e+00 2.44702e-11 4.49094e-10 3 1.672629523494827e+00 1.672629523488435e+00 6.39178e-12 1.63611e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 3.477370205444982e-01 3.477370205455045e-01 1.00636e-12 8.28237e-11 2 4.043674920574862e-01 4.043674920451202e-01 1.23659e-11 1.45407e-10 3 1.038700287962140e-02 1.038700289208032e-02 1.24589e-11 5.68091e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.546591268870881e-01 -7.546591268752578e-01 1.18303e-11 4.88352e-10 2 7.032068327726319e-01 7.032068328650172e-01 9.23853e-11 5.42421e-10 3 1.117666207561179e+00 1.117666207595676e+00 3.44975e-11 1.63240e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.184591495005389e-01 2.184591495028173e-01 2.27843e-12 1.57407e-10 2 7.209744599831417e-01 7.209744599692895e-01 1.38521e-11 1.87517e-10 3 -7.547148969452943e-01 -7.547148969365055e-01 8.78875e-12 2.41188e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.446821911028816e+00 1.446821911040158e+00 1.13423e-11 5.26026e-11 2 3.798086479537187e-01 3.798086480557778e-01 1.02059e-10 2.62008e-10 3 -6.749066864603794e-01 -6.749066864706091e-01 1.02297e-11 1.97441e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -2.069207131644649e+00 -2.069207131514138e+00 1.30510e-10 1.43652e-10 2 -5.118865193590056e-02 -5.118865199214510e-02 5.62445e-11 3.30286e-09 * 3 1.488038623849047e+00 1.488038623818429e+00 3.06180e-11 1.05849e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 8.677408513016429e-01 8.677408512926539e-01 8.98903e-12 1.45279e-10 2 3.059033687146913e+00 3.059033687140789e+00 6.12355e-12 5.46104e-10 3 2.420237289459630e+00 2.420237289452597e+00 7.03348e-12 1.47133e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.989202774578917e-01 -1.989202774298451e-01 2.80466e-11 1.74751e-10 2 4.114804016140313e-01 4.114804015806595e-01 3.33717e-11 6.78434e-11 3 3.161667315098719e-01 3.161667314823670e-01 2.75049e-11 9.69089e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.682621832382538e-01 -7.682621832324940e-01 5.75984e-12 3.51420e-10 2 -4.709221134301522e-01 -4.709221134132899e-01 1.68623e-11 1.07585e-09 3 -9.048378429546234e-01 -9.048378429619212e-01 7.29772e-12 9.05022e-11 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -5.329454971955933e-01 -5.329454971740174e-01 2.15759e-11 1.49473e-10 2 -6.911822561221715e-01 -6.911822560898946e-01 3.22770e-11 9.83141e-11 3 -1.072121655575055e-01 -1.072121654882146e-01 6.92910e-11 1.67009e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.682385723418167e+00 -1.682385723320736e+00 9.74305e-11 2.27150e-09 * 2 1.535351212001288e+00 1.535351212083005e+00 8.17171e-11 2.66679e-10 3 -1.757504495153789e+00 -1.757504495119069e+00 3.47202e-11 3.26650e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.630884313468656e+00 1.630884313462108e+00 6.54787e-12 9.94538e-10 2 -4.069394474492885e+00 -4.069394474542578e+00 4.96927e-11 3.12063e-10 3 9.109892651052852e-01 9.109892651125913e-01 7.30604e-12 3.56643e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.798269046795126e+00 -1.798269046738670e+00 5.64560e-11 1.14392e-10 2 1.830522639444253e+00 1.830522639447900e+00 3.64664e-12 3.85918e-10 3 -2.417893975050455e-01 -2.417893975118837e-01 6.83822e-12 9.71453e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -7.969171358398297e-01 -7.969171356696527e-01 1.70177e-10 6.26228e-10 2 -1.023517767453772e+00 -1.023517767403657e+00 5.01157e-11 3.56823e-10 3 1.041818126336574e+00 1.041818126255031e+00 8.15428e-11 4.04670e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.432309513831687e-02 -5.432309513249034e-02 5.82653e-12 1.60806e-10 2 1.894996040643909e+00 1.894996040623008e+00 2.09011e-11 5.26355e-11 3 2.219010980400860e+00 2.219010980372021e+00 2.88396e-11 2.06311e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.018731775006826e+00 1.018731775015211e+00 8.38440e-12 5.52063e-10 2 -7.786940531236635e-01 -7.786940532084874e-01 8.48239e-11 1.16919e-08 * 3 4.087359478475066e-01 4.087359478959595e-01 4.84529e-11 1.00714e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.420363952905588e+00 1.420363952937684e+00 3.20961e-11 3.07280e-10 2 7.423473200223678e-01 7.423473200285243e-01 6.15652e-12 4.18215e-09 * 3 1.014729324436139e+00 1.014729324436312e+00 1.73417e-13 1.03158e-08 * ----------------------------------------------------------------------------------------------------- * 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 = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 1.19947e-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 = N | a0 = 5.375 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -8.499152631852706e-01 -8.499152631956940e-01 1.04234e-11 2.06777e-10 2 3.008658042983761e-02 3.008658042184330e-02 7.99431e-12 3.57027e-10 3 -1.765722642844215e+00 -1.765722642839213e+00 5.00244e-12 7.57794e-12 ----------------------------------------------------------------------------------------------------- 2 N 1 -2.914705651629093e+00 -2.914705651640010e+00 1.09170e-11 2.69091e-11 2 -2.707658501565598e+00 -2.707658501564036e+00 1.56142e-12 1.51576e-10 3 -7.032390468411982e-01 -7.032390468448453e-01 3.64708e-12 8.43848e-11 ----------------------------------------------------------------------------------------------------- 3 N 1 1.723692051106032e+00 1.723692051105772e+00 2.59570e-13 7.92499e-11 2 -3.147044772669407e+00 -3.147044772655750e+00 1.36571e-11 2.43920e-10 3 1.894825291880997e-01 1.894825292018439e-01 1.37443e-11 6.72118e-11 ----------------------------------------------------------------------------------------------------- 4 N 1 -2.618862178930050e+00 -2.618862178932202e+00 2.15206e-12 8.98588e-11 2 8.205178350431502e-01 8.205178350405169e-01 2.63334e-12 8.50779e-11 3 -4.042667515955441e-01 -4.042667515736619e-01 2.18823e-11 6.01220e-11 ----------------------------------------------------------------------------------------------------- 5 N 1 1.090044440528681e+00 1.090044440533869e+00 5.18785e-12 6.61400e-11 2 -1.653784917723318e+00 -1.653784917731138e+00 7.81974e-12 1.16809e-11 3 -1.004277656079406e+00 -1.004277656085080e+00 5.67391e-12 3.06204e-11 ----------------------------------------------------------------------------------------------------- 6 N 1 1.624469836906069e+00 1.624469836891769e+00 1.43003e-11 2.10978e-10 2 5.865214875305303e-01 5.865214875174032e-01 1.31272e-11 1.79036e-10 3 -1.838266278100356e+00 -1.838266278104718e+00 4.36229e-12 5.42133e-11 ----------------------------------------------------------------------------------------------------- 7 N 1 1.429697281731020e+00 1.429697281736286e+00 5.26534e-12 3.35125e-10 2 -1.407104304709270e+00 -1.407104304732276e+00 2.30058e-11 6.65232e-11 3 7.495703913711969e-01 7.495703913739634e-01 2.76656e-12 1.55295e-11 ----------------------------------------------------------------------------------------------------- 8 N 1 -2.554544210387416e+00 -2.554544210412730e+00 2.53135e-11 1.14010e-10 2 -1.711644943064631e-01 -1.711644943251890e-01 1.87259e-11 9.48218e-11 3 -3.221979400954182e+00 -3.221979400948702e+00 5.48006e-12 3.91022e-10 ----------------------------------------------------------------------------------------------------- 9 N 1 7.630984112859878e-01 7.630984112790512e-01 6.93656e-12 6.49474e-11 2 -1.840476493782750e+00 -1.840476493745394e+00 3.73563e-11 4.02887e-11 3 -1.398993973510374e+00 -1.398993973520939e+00 1.05653e-11 2.00153e-11 ----------------------------------------------------------------------------------------------------- 10 N 1 1.964960996295622e-01 1.964960996304007e-01 8.38579e-13 1.15150e-11 2 -1.019125297041207e+00 -1.019125297046236e+00 5.02887e-12 1.01820e-09 * 3 -2.972963491336279e+00 -2.972963491344776e+00 8.49676e-12 7.75509e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 -4.307688541312304e+00 -4.307688541320762e+00 8.45812e-12 6.71800e-11 2 4.140443196223064e+00 4.140443196198198e+00 2.48654e-11 2.60347e-09 * 3 4.470696546177436e-01 4.470696546321895e-01 1.44459e-11 1.12064e-10 ----------------------------------------------------------------------------------------------------- 12 N 1 -8.044414715244341e-01 -8.044414715268037e-01 2.36955e-12 3.38015e-11 2 2.107333331511061e+00 2.107333331524519e+00 1.34572e-11 1.24250e-10 3 6.230739928159884e-01 6.230739928233986e-01 7.41018e-12 7.73556e-11 ----------------------------------------------------------------------------------------------------- 13 N 1 2.060476705398427e+00 2.060476705430804e+00 3.23777e-11 8.97733e-10 * 2 -7.498379344458233e-01 -7.498379344549161e-01 9.09284e-12 1.86048e-09 * 3 -6.975630398169698e-01 -6.975630398142559e-01 2.71383e-12 1.62208e-11 ----------------------------------------------------------------------------------------------------- 14 N 1 1.989530945964932e+00 1.989530945976144e+00 1.12117e-11 1.42316e-10 2 1.058910069122031e+00 1.058910069130726e+00 8.69482e-12 4.42275e-11 3 -7.865895751151325e-01 -7.865895751064275e-01 8.70504e-12 4.44267e-11 ----------------------------------------------------------------------------------------------------- 15 N 1 -1.042553688086201e+00 -1.042553688087122e+00 9.20375e-13 7.27798e-11 2 4.463594602652980e-01 4.463594602764458e-01 1.11477e-11 5.56783e-10 3 -2.736949899254958e+00 -2.736949899255278e+00 3.20188e-13 7.48750e-10 * ----------------------------------------------------------------------------------------------------- 16 N 1 3.746020657046608e+00 3.746020657053301e+00 6.69287e-12 7.22555e-10 * 2 -1.401566149991613e-01 -1.401566150088195e-01 9.65822e-12 7.04495e-11 3 5.420755317125773e+00 5.420755317132088e+00 6.31495e-12 1.04034e-10 ----------------------------------------------------------------------------------------------------- 17 N 1 -7.136365505298351e-01 -7.136365505296139e-01 2.21156e-13 4.47780e-11 2 -5.484797890993343e-01 -5.484797891115947e-01 1.22604e-11 1.73002e-11 3 -8.017526079512400e-01 -8.017526079513905e-01 1.50435e-13 3.41562e-11 ----------------------------------------------------------------------------------------------------- 18 N 1 1.140468012755066e+00 1.140468012768942e+00 1.38756e-11 7.69953e-11 2 -1.102342592135482e+00 -1.102342592145279e+00 9.79705e-12 1.83171e-11 3 5.358068375943991e+00 5.358068375933643e+00 1.03482e-11 3.28704e-10 ----------------------------------------------------------------------------------------------------- 19 N 1 -9.468553144249634e-01 -9.468553144203435e-01 4.61986e-12 1.63801e-11 2 -1.698253962506612e+00 -1.698253962512980e+00 6.36757e-12 1.64001e-10 3 8.050110388759161e-01 8.050110388738091e-01 2.10698e-12 3.67429e-11 ----------------------------------------------------------------------------------------------------- 20 N 1 1.083998257309869e+00 1.083998257319396e+00 9.52682e-12 1.57950e-09 * 2 1.878759380180902e-01 1.878759380195618e-01 1.47160e-12 5.95858e-11 3 1.759005373631768e-01 1.759005373624667e-01 7.10071e-13 2.36262e-11 ----------------------------------------------------------------------------------------------------- 21 N 1 1.480161621405207e-02 1.480161621459780e-02 5.45730e-13 3.45424e-11 2 1.806354124364201e+00 1.806354124364530e+00 3.28626e-13 2.96683e-09 * 3 -1.925409125708608e+00 -1.925409125713831e+00 5.22293e-12 6.29430e-12 ----------------------------------------------------------------------------------------------------- 22 N 1 2.396405539967795e+00 2.396405539987652e+00 1.98574e-11 1.28682e-10 2 -5.611198131445274e-01 -5.611198131318285e-01 1.26990e-11 3.16417e-11 3 2.132133428081492e+00 2.132133428053454e+00 2.80380e-11 7.29461e-11 ----------------------------------------------------------------------------------------------------- 23 N 1 6.663024321510332e-01 6.663024321502964e-01 7.36855e-13 8.77149e-11 2 -5.706034031977200e-01 -5.706034032217933e-01 2.40733e-11 3.55326e-11 3 7.536103191221818e-01 7.536103191478586e-01 2.56768e-11 4.88070e-11 ----------------------------------------------------------------------------------------------------- 24 N 1 1.169158732353168e+00 1.169158732358369e+00 5.20028e-12 6.36981e-10 2 -8.988839629853896e-01 -8.988839629971540e-01 1.17644e-11 8.61494e-11 3 1.217538044994876e+00 1.217538045001771e+00 6.89493e-12 6.36764e-11 ----------------------------------------------------------------------------------------------------- 25 N 1 -1.309646487855933e+00 -1.309646487871758e+00 1.58253e-11 9.51566e-09 * 2 -1.152396722811302e+00 -1.152396722810902e+00 4.00124e-13 2.71145e-09 * 3 -2.635205444141890e-01 -2.635205444132049e-01 9.84102e-13 9.19078e-10 * ----------------------------------------------------------------------------------------------------- 26 N 1 -2.184381070049796e-01 -2.184381070048280e-01 1.51656e-13 9.36566e-10 * 2 2.607927149690343e+00 2.607927149715090e+00 2.47473e-11 3.81672e-11 3 1.152881255613820e+00 1.152881255625083e+00 1.12628e-11 4.11031e-11 ----------------------------------------------------------------------------------------------------- 27 N 1 -2.788121379400017e+00 -2.788121379388175e+00 1.18421e-11 1.08649e-10 2 4.789641825269321e-01 4.789641825252590e-01 1.67305e-12 1.84523e-10 3 2.947529631314831e+00 2.947529631310724e+00 4.10694e-12 5.16215e-08 * ----------------------------------------------------------------------------------------------------- 28 N 1 3.427426716581378e-01 3.427426716528010e-01 5.33673e-12 5.53402e-10 2 1.006090719356407e+00 1.006090719360820e+00 4.41225e-12 8.62346e-11 3 6.348464562832253e-01 6.348464562744829e-01 8.74245e-12 8.31055e-11 ----------------------------------------------------------------------------------------------------- 29 N 1 -3.138905096332101e+00 -3.138905096344499e+00 1.23985e-11 3.71352e-11 2 -9.533053134064654e-01 -9.533053133909398e-01 1.55256e-11 2.11061e-11 3 -3.483008537118243e+00 -3.483008537107296e+00 1.09468e-11 9.82681e-12 ----------------------------------------------------------------------------------------------------- 30 N 1 7.855894851103878e-01 7.855894851059789e-01 4.40892e-12 6.81051e-11 2 3.146978163645546e+00 3.146978163645216e+00 3.29958e-13 3.58313e-11 3 1.342198035491869e+00 1.342198035492016e+00 1.46994e-13 5.77144e-10 ----------------------------------------------------------------------------------------------------- 31 N 1 1.580231607671736e+00 1.580231607687797e+00 1.60607e-11 9.13423e-11 2 -6.942886040443593e-01 -6.942886040440974e-01 2.61902e-13 4.56256e-11 3 3.190333960270502e-01 3.190333960261927e-01 8.57425e-13 6.21397e-11 ----------------------------------------------------------------------------------------------------- 32 N 1 4.050891558140338e-01 4.050891558115900e-01 2.44382e-12 6.14062e-10 2 2.591665256847698e+00 2.591665256834462e+00 1.32361e-11 1.40384e-10 3 -2.641998335903386e-01 -2.641998335977771e-01 7.43849e-12 3.34004e-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 = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 2.65710e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Fe N | a0 = 3.8630814412890686 | (Configuration in file "config-FeN.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.678830553004734e+00 1.678830552983518e+00 2.12166e-11 1.01286e-10 2 1.676662191981119e+00 1.676662191961299e+00 1.98204e-11 2.17586e-11 3 1.049057876639164e+00 1.049057876643169e+00 4.00524e-12 2.47740e-11 ----------------------------------------------------------------------------------------------------- 2 N 1 -3.295176446928039e-01 -3.295176446946562e-01 1.85230e-12 2.96627e-11 2 -3.077506653864841e+00 -3.077506653868308e+00 3.46656e-12 4.48690e-11 3 9.592575154431991e-01 9.592575154653080e-01 2.21089e-11 3.49676e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -5.026428602718873e-01 -5.026428602542427e-01 1.76447e-11 2.20663e-10 2 2.382162093156326e+00 2.382162093151000e+00 5.32641e-12 7.81817e-10 3 4.183574369427724e-01 4.183574369295534e-01 1.32190e-11 8.78056e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 2.084602964767690e+00 2.084602964767341e+00 3.49054e-13 6.68461e-10 2 -7.589814178710628e-01 -7.589814178296573e-01 4.14054e-11 1.25004e-10 3 -1.997904939260518e-01 -1.997904939515554e-01 2.55036e-11 2.67859e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.776778511574422e-01 2.776778511538726e-01 3.56964e-12 3.74203e-09 * 2 1.406444488643023e+00 1.406444488654752e+00 1.17297e-11 3.20806e-10 3 1.379086266932258e+00 1.379086266931808e+00 4.49862e-13 1.27900e-10 ----------------------------------------------------------------------------------------------------- 6 N 1 -1.657356794127228e+00 -1.657356794160387e+00 3.31595e-11 1.69705e-10 2 -1.198533899682465e+00 -1.198533899680048e+00 2.41696e-12 9.83154e-11 3 2.282711265012169e-01 2.282711264993199e-01 1.89701e-12 4.76508e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.483965508348813e+00 -1.483965508400892e+00 5.20790e-11 5.45335e-11 2 1.634270408185732e+00 1.634270408178961e+00 6.77103e-12 1.30875e-10 3 -4.289437054429228e-02 -4.289437054517187e-02 8.79595e-13 1.64660e-09 * ----------------------------------------------------------------------------------------------------- 8 Fe 1 7.035587119622631e-01 7.035587119798370e-01 1.75739e-11 1.88111e-09 * 2 -7.881986507335615e-01 -7.881986507298476e-01 3.71392e-12 1.96809e-10 3 7.771101816238919e-01 7.771101816442231e-01 2.03312e-11 1.56334e-10 ----------------------------------------------------------------------------------------------------- 9 N 1 -4.325858007787144e-01 -4.325858007819082e-01 3.19372e-12 6.33748e-11 2 6.000349225662184e-02 6.000349223602190e-02 2.05999e-11 7.38792e-12 3 -6.386519107619708e-01 -6.386519107751785e-01 1.32077e-11 9.52145e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.930151710150851e+00 -1.930151710138674e+00 1.21769e-11 9.33147e-11 2 -2.079453253564781e+00 -2.079453253562628e+00 2.15294e-12 8.34284e-10 3 3.574631708108303e-01 3.574631708093888e-01 1.44151e-12 1.64490e-10 ----------------------------------------------------------------------------------------------------- 11 N 1 3.089806936000857e+00 3.089806936009758e+00 8.90088e-12 3.53871e-09 * 2 5.629992855200582e-01 5.629992855231559e-01 3.09774e-12 3.81593e-10 3 -1.898939806946147e+00 -1.898939806907235e+00 3.89124e-11 8.94134e-11 ----------------------------------------------------------------------------------------------------- 12 N 1 -2.225508201341605e+00 -2.225508201338630e+00 2.97540e-12 8.37601e-11 2 1.759249093570687e+00 1.759249093565976e+00 4.71068e-12 2.64146e-10 3 8.625039789843143e-01 8.625039789786020e-01 5.71232e-12 1.88545e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 6.276262985937638e-01 6.276262985778621e-01 1.59017e-11 6.70476e-10 2 2.020465427022251e-01 2.020465426960031e-01 6.22197e-12 5.11601e-11 3 2.149989244187651e+00 2.149989244181861e+00 5.79048e-12 5.38729e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -1.042321700128446e+00 -1.042321700126355e+00 2.09122e-12 5.63591e-10 2 -1.880170818609125e+00 -1.880170818601866e+00 7.25953e-12 1.69879e-10 3 1.660931167019009e+00 1.660931166962118e+00 5.68905e-11 3.17894e-10 ----------------------------------------------------------------------------------------------------- 15 N 1 -7.659731659912480e-01 -7.659731660137349e-01 2.24869e-11 6.49445e-10 2 1.995194159396853e+00 1.995194159395510e+00 1.34315e-12 1.40459e-10 3 -3.090248033959863e+00 -3.090248033945019e+00 1.48441e-11 1.13487e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.559159551491832e+00 1.559159551480669e+00 1.11626e-11 1.57455e-10 2 -2.036809803999429e+00 -2.036809803998278e+00 1.15064e-12 2.85647e-10 3 1.262967394397890e+00 1.262967394409963e+00 1.20732e-11 2.37781e-10 ----------------------------------------------------------------------------------------------------- 17 N 1 -9.371964391761478e-01 -9.371964391686085e-01 7.53930e-12 2.19168e-10 2 -1.198265998922521e+00 -1.198265998901585e+00 2.09359e-11 5.57494e-11 3 -1.252764573029547e+00 -1.252764573026476e+00 3.07088e-12 2.90967e-11 ----------------------------------------------------------------------------------------------------- 18 N 1 2.107795096303319e+00 2.107795096297725e+00 5.59375e-12 3.06821e-11 2 -5.850354987547871e-01 -5.850354988000361e-01 4.52490e-11 9.07188e-10 3 -5.150834385147399e+00 -5.150834385131883e+00 1.55156e-11 7.34559e-11 ----------------------------------------------------------------------------------------------------- 19 N 1 -2.276183483466124e+00 -2.276183483465339e+00 7.84262e-13 4.25726e-11 2 -3.303125636099547e-01 -3.303125636100590e-01 1.04305e-13 1.57389e-09 * 3 -8.026996359105333e-01 -8.026996359204647e-01 9.93139e-12 5.67990e-12 ----------------------------------------------------------------------------------------------------- 20 N 1 -2.068989208631869e+00 -2.068989208611506e+00 2.03628e-11 4.57469e-10 2 1.564862601649574e+00 1.564862601621174e+00 2.84002e-11 8.20507e-10 3 2.197740119954988e+00 2.197740119978024e+00 2.30358e-11 1.75857e-10 ----------------------------------------------------------------------------------------------------- 21 N 1 1.874938829817331e-01 1.874938829848627e-01 3.12958e-12 8.63035e-11 2 1.354932314379473e-01 1.354932314477227e-01 9.77532e-12 1.73958e-11 3 -3.801977660667246e-01 -3.801977660734709e-01 6.74638e-12 2.60346e-11 ----------------------------------------------------------------------------------------------------- 22 N 1 2.730778413404858e+00 2.730778413417358e+00 1.25007e-11 6.69278e-11 2 -6.182097733196091e-01 -6.182097733474221e-01 2.78130e-11 7.13846e-11 3 -2.492950697600193e+00 -2.492950697600766e+00 5.72875e-13 3.23332e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.988100051340088e+00 -1.988100051328771e+00 1.13169e-11 4.90166e-11 2 1.622852115296656e+00 1.622852115291842e+00 4.81482e-12 8.03404e-11 3 -1.906008576174739e+00 -1.906008576174382e+00 3.57048e-13 4.34142e-11 ----------------------------------------------------------------------------------------------------- 24 N 1 1.027685517331507e+00 1.027685517336023e+00 4.51639e-12 2.39467e-10 2 1.097946801472408e+00 1.097946801465743e+00 6.66489e-12 2.78825e-09 * 3 4.244905718636932e+00 4.244905718638576e+00 1.64402e-12 9.69061e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 1.395135041062217e+00 1.395135041049320e+00 1.28970e-11 5.99056e-11 2 3.517804589268628e-01 3.517804589701872e-01 4.33244e-11 9.56211e-11 3 -2.580648216795630e-02 -2.580648221543697e-02 4.74807e-11 8.96400e-11 ----------------------------------------------------------------------------------------------------- 26 N 1 5.988418188506609e-01 5.988418188661789e-01 1.55180e-11 1.59295e-09 * 2 -1.581832198694915e+00 -1.581832198677190e+00 1.77245e-11 9.81779e-11 3 3.466497539654449e+00 3.466497539504854e+00 1.49595e-10 2.48568e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 5.594560912739898e-01 5.594560913173957e-01 4.34059e-11 1.53051e-09 * 2 -4.072037480272612e-01 -4.072037480352468e-01 7.98561e-12 3.45913e-10 3 -1.291223993701258e+00 -1.291223993601014e+00 1.00244e-10 4.66972e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.075716583649444e+00 1.075716583642930e+00 6.51457e-12 1.17762e-10 2 2.477884539247839e-01 2.477884539274293e-01 2.64547e-12 1.52459e-10 3 -1.088634212119109e+00 -1.088634212126048e+00 6.93934e-12 1.37226e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 1.114480696008803e+00 1.114480695998409e+00 1.03941e-11 3.94243e-10 2 -4.523715263132775e-01 -4.523715263107817e-01 2.49578e-12 2.63968e-10 3 2.451416855068509e-01 2.451416855114303e-01 4.57931e-12 5.05031e-11 ----------------------------------------------------------------------------------------------------- 30 N 1 -1.298979604546101e+00 -1.298979604555656e+00 9.55436e-12 2.07889e-11 2 1.021433853090852e+00 1.021433853094593e+00 3.74101e-12 8.06140e-10 3 9.017572683356709e-01 9.017572683495744e-01 1.39034e-11 1.47644e-10 ----------------------------------------------------------------------------------------------------- 31 N 1 -6.868091139190150e-01 -6.868091138985127e-01 2.05023e-11 5.87028e-09 * 2 1.465568917065167e-01 1.465568916967759e-01 9.74085e-12 1.09341e-10 3 -8.376461990977737e-01 -8.376461990883950e-01 9.37872e-12 2.54307e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -1.192364720934173e+00 -1.192364720930331e+00 3.84115e-12 5.70208e-10 2 -8.748603569506557e-01 -8.748603569628036e-01 1.21479e-11 1.30083e-08 * 3 -1.061746554417527e+00 -1.061746554415071e+00 2.45581e-12 1.23839e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 1.83987e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.83987e-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 1.83987e-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.