!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LeeJang_2007_FeH__MO_095610951957_002 Supported species : Fe H 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 = H | a0 = 3.3242931365966797 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 5.668038460179944e-02 5.668038461625060e-02 1.44512e-11 1.84526e-11 2 1.288759310545160e-01 1.288759310587665e-01 4.25043e-12 1.90356e-11 3 6.681425701164188e-02 6.681425701279882e-02 1.15694e-12 6.00228e-12 ----------------------------------------------------------------------------------------------------- 2 H 1 1.284769945696134e-01 1.284769945658838e-01 3.72963e-12 1.51367e-11 2 -1.631773788170496e-01 -1.631773788148915e-01 2.15808e-12 4.85934e-10 * 3 1.212961452129483e-01 1.212961452102055e-01 2.74274e-12 4.17733e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 1.803156471099575e-01 1.803156470948289e-01 1.51286e-11 2.99739e-11 2 1.030044428142685e-01 1.030044428146876e-01 4.19040e-13 6.70618e-11 3 1.983723071574058e-01 1.983723071641778e-01 6.77197e-12 2.08785e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 1.056085053328020e-01 1.056085053318557e-01 9.46326e-13 2.37059e-11 2 3.667411453231739e-02 3.667411453792394e-02 5.60654e-12 3.29098e-11 3 -2.350642283052721e-01 -2.350642283065440e-01 1.27184e-12 8.60876e-10 * ----------------------------------------------------------------------------------------------------- 5 H 1 -5.541794618278863e-02 -5.541794618681845e-02 4.02982e-12 3.47958e-11 2 1.765315951163614e-01 1.765315951167879e-01 4.26464e-13 5.38103e-12 3 1.578922679220174e-01 1.578922679252175e-01 3.20008e-12 1.32987e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.024349025412340e-01 -1.024349025411019e-01 1.32103e-13 1.51849e-11 2 7.503085839021763e-02 7.503085839612972e-02 5.91209e-12 5.27670e-11 3 8.570495238111869e-02 8.570495237278863e-02 8.33006e-12 2.24014e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -5.076954073592557e-02 -5.076954073379670e-02 2.12887e-12 2.00953e-11 2 9.375475803887470e-02 9.375475803627864e-02 2.59606e-12 2.72538e-11 3 6.653415611296620e-02 6.653415611286038e-02 1.05818e-13 7.82083e-12 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.279861938172481e-01 -1.279861938132409e-01 4.00716e-12 4.38068e-10 * 2 -1.703739012478085e-01 -1.703739012427925e-01 5.01599e-12 4.85551e-10 * 3 -2.137102368019169e-01 -2.137102368056487e-01 3.73179e-12 4.59510e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 1.181286638057244e-01 1.181286638037070e-01 2.01743e-12 1.61918e-11 2 1.467526751841384e-02 1.467526751714345e-02 1.27039e-12 2.39734e-11 3 3.587828208984147e-01 3.587828209001739e-01 1.75915e-12 1.05110e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 1.985396737754960e-01 1.985396737766632e-01 1.16712e-12 2.50732e-11 2 -4.357744793919049e-01 -4.357744793904413e-01 1.46361e-12 4.98564e-10 * 3 2.547186227079762e-01 2.547186227161864e-01 8.21021e-12 9.27841e-12 ----------------------------------------------------------------------------------------------------- 11 H 1 -3.244524114764204e-01 -3.244524114859784e-01 9.55802e-12 1.05140e-09 * 2 4.578996081273353e-01 4.578996081294682e-01 2.13290e-12 3.36368e-11 3 -2.965261233132430e-01 -2.965261233163757e-01 3.13266e-12 2.71290e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 2.123238403351218e-01 2.123238403193341e-01 1.57876e-11 5.21023e-11 2 -3.822622249294751e-01 -3.822622249386872e-01 9.21208e-12 2.89619e-11 3 -1.601524551436303e-01 -1.601524551478508e-01 4.22046e-12 6.78629e-12 ----------------------------------------------------------------------------------------------------- 13 H 1 -2.346465435286226e-01 -2.346465435273352e-01 1.28744e-12 2.88060e-11 2 1.719376122790734e-01 1.719376122836822e-01 4.60879e-12 4.79193e-11 3 5.654950581888500e-02 5.654950582334042e-02 4.45542e-12 2.55548e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.900337429446439e-02 -1.900337429322310e-02 1.24129e-12 1.54554e-10 * 2 -1.334431681759931e-01 -1.334431681802339e-01 4.24083e-12 1.20394e-10 3 2.065426938146734e-01 2.065426938129196e-01 1.75376e-12 6.72533e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 -1.585942143759427e-01 -1.585942143716662e-01 4.27650e-12 1.95293e-11 2 2.153238162248672e-01 2.153238162240270e-01 8.40245e-13 2.15132e-11 3 -2.468582421060503e-01 -2.468582421066605e-01 6.10123e-13 5.43448e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 2.112181613233554e-01 2.112181613261431e-01 2.78769e-12 4.79595e-11 2 -7.536769001052228e-02 -7.536769001517944e-02 4.65716e-12 3.11152e-11 3 5.254499175931143e-02 5.254499175683620e-02 2.47523e-12 3.07379e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 1.119273363470153e-01 1.119273363450284e-01 1.98687e-12 3.08871e-11 2 9.245806735720166e-02 9.245806735842003e-02 1.21837e-12 4.71727e-11 3 -3.674865500728494e-02 -3.674865500409339e-02 3.19155e-12 1.28739e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 2.278575659630872e-01 2.278575659665625e-01 3.47530e-12 5.61353e-11 2 -5.534036964797577e-02 -5.534036965651076e-02 8.53499e-12 2.67776e-11 3 4.372092487922560e-02 4.372092487740242e-02 1.82318e-12 2.84207e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 1.487146431378186e-01 1.487146431298708e-01 7.94784e-12 1.70984e-11 2 8.110138806290559e-02 8.110138806145020e-02 1.45539e-12 4.37789e-12 3 -2.636295061899780e-01 -2.636295061843800e-01 5.59802e-12 8.13932e-12 ----------------------------------------------------------------------------------------------------- 20 H 1 2.822426844914762e-01 2.822426844902876e-01 1.18860e-12 1.67215e-11 2 2.878375736503457e-01 2.878375736446858e-01 5.65997e-12 2.92902e-11 3 -1.231383227908884e-01 -1.231383227933789e-01 2.49042e-12 1.90363e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 -3.563537369338519e-01 -3.563537369413437e-01 7.49178e-12 4.44510e-11 2 9.061497311719424e-02 9.061497313432960e-02 1.71354e-11 1.52969e-10 * 3 -8.866628542640925e-02 -8.866628542425321e-02 2.15604e-12 2.38928e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 -2.043548996074937e-01 -2.043548996087027e-01 1.20892e-12 6.28577e-10 * 2 -2.230064174512702e-01 -2.230064174625377e-01 1.12675e-11 6.44373e-11 3 8.525458259230109e-02 8.525458258854085e-02 3.76024e-12 1.25821e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 -2.499324303765585e-02 -2.499324303622091e-02 1.43494e-12 3.22309e-12 2 1.083858573475719e-01 1.083858573476514e-01 7.94087e-14 2.47587e-11 3 -6.559557411126123e-02 -6.559557411128326e-02 2.20379e-14 1.34242e-10 * ----------------------------------------------------------------------------------------------------- 24 H 1 2.274165586406714e-01 2.274165586503778e-01 9.70640e-12 2.06546e-11 2 3.156114414733994e-01 3.156114414717938e-01 1.60560e-12 4.03442e-11 3 -1.741369386321411e-01 -1.741369386255499e-01 6.59117e-12 1.90931e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 7.775921113933419e-02 7.775921113329062e-02 6.04357e-12 7.36526e-12 2 6.448879047374943e-02 6.448879046797699e-02 5.77244e-12 4.12460e-11 3 2.891410164020963e-01 2.891410164115021e-01 9.40581e-12 1.99543e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 9.730641807897866e-02 9.730641807723527e-02 1.74340e-12 3.04843e-11 2 -8.067805633056035e-02 -8.067805633219770e-02 1.63734e-12 1.57567e-11 3 5.329641945446623e-02 5.329641945240067e-02 2.06556e-12 6.82071e-10 * ----------------------------------------------------------------------------------------------------- 27 H 1 -3.690533572384423e-01 -3.690533572368240e-01 1.61832e-12 2.00181e-11 2 -1.306098923803018e-01 -1.306098923951020e-01 1.48002e-11 3.55640e-11 3 -1.125976135900560e-01 -1.125976135951515e-01 5.09554e-12 4.67087e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 1.014582987949463e-01 1.014582987984495e-01 3.50321e-12 3.53872e-11 2 -2.197220861108162e-01 -2.197220861138980e-01 3.08178e-12 3.64469e-11 3 -1.433956471626632e-01 -1.433956471728091e-01 1.01459e-11 1.06928e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 -1.613138959957187e-01 -1.613138959963935e-01 6.74710e-13 3.38415e-11 2 -3.036772983492850e-01 -3.036772983497814e-01 4.96436e-13 4.67885e-11 3 2.498628503059592e-01 2.498628503098911e-01 3.93194e-12 2.83101e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -1.818774203329841e-01 -1.818774203336141e-01 6.29968e-13 4.16994e-11 2 -7.324297301293713e-02 -7.324297301051361e-02 2.42352e-12 4.12006e-10 * 3 1.536661888217071e-01 1.536661888207469e-01 9.60204e-13 3.61429e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.990117476763455e-01 -1.990117476775946e-01 1.24911e-12 1.68348e-11 2 1.297714523412746e-02 1.297714523086919e-02 3.25828e-12 1.27658e-11 3 -1.724580386012515e-01 -1.724580386004597e-01 7.91728e-13 3.21937e-13 ----------------------------------------------------------------------------------------------------- 32 H 1 8.428884032794053e-02 8.428884033130662e-02 3.36610e-12 2.42034e-11 2 -8.050730495684102e-02 -8.050730495679451e-02 4.65183e-14 1.89930e-11 3 -1.680168360710682e-01 -1.680168360713025e-01 2.34285e-13 2.86254e-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 = 1: |F_model - F_numer| error = ----------------------- = 2.54959e-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 H | a0 = 3.2849172904227997 | (Configuration in file "config-FeH.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 7.101174623840512e-01 7.101174624027715e-01 1.87204e-11 1.19874e-09 2 5.580435602022102e-01 5.580435602020072e-01 2.03060e-13 2.09549e-10 3 2.427523834852236e+00 2.427523834854408e+00 2.17204e-12 8.18328e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 8.579972695256057e-01 8.579972695076520e-01 1.79537e-11 1.40838e-09 * 2 -3.319393154433306e+00 -3.319393154460491e+00 2.71849e-11 9.33156e-09 * 3 8.189948068816920e-01 8.189948068831781e-01 1.48603e-12 3.72750e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -5.001519583144362e-01 -5.001519583203760e-01 5.93980e-12 2.56231e-10 2 1.019231719612112e+00 1.019231719633001e+00 2.08888e-11 1.61049e-09 * 3 -2.386201689037007e+00 -2.386201688973398e+00 6.36096e-11 3.87887e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 4.155716923482898e-01 4.155716923411707e-01 7.11914e-12 3.15509e-11 2 6.425885912881530e-01 6.425885912425412e-01 4.56118e-11 1.61023e-10 3 -1.577293736703846e+00 -1.577293736699157e+00 4.68892e-12 9.62583e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -6.953980126554483e-02 -6.953980126946671e-02 3.92188e-12 2.33400e-10 2 2.548689705536151e+00 2.548689705523397e+00 1.27538e-11 8.48304e-11 3 7.695008408361256e-01 7.695008408184172e-01 1.77084e-11 1.69563e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.823830827813463e+00 -1.823830827813496e+00 3.28626e-14 1.19043e-09 2 7.740909027678107e-02 7.740909027623548e-02 5.45591e-13 9.84356e-11 3 1.957985191914859e+00 1.957985191880317e+00 3.45419e-11 2.35863e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 -7.412404738750725e-01 -7.412404738883183e-01 1.32457e-11 8.92791e-10 2 7.149796304325049e-01 7.149796304316558e-01 8.49099e-13 3.60493e-11 3 8.679961681718953e-01 8.679961681676549e-01 4.24039e-12 1.64860e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 9.785872423029354e-01 9.785872423194192e-01 1.64838e-11 9.15618e-11 2 9.602977636960868e-01 9.602977636634386e-01 3.26482e-11 1.45751e-09 * 3 -4.545768012051683e-01 -4.545768011913582e-01 1.38101e-11 7.63631e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 9.169669925328755e-01 9.169669925340198e-01 1.14431e-12 2.38183e-10 2 -1.156436218508518e+00 -1.156436218507557e+00 9.61009e-13 1.40512e-11 3 2.067459426837114e+00 2.067459426797030e+00 4.00835e-11 8.12359e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 4.712847876680186e-01 4.712847876682610e-01 2.42417e-13 1.04258e-11 2 -5.928799382592272e-01 -5.928799382637570e-01 4.52971e-12 6.25976e-10 3 1.490547186765431e+00 1.490547186760230e+00 5.20117e-12 7.77677e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -9.643516436521663e-01 -9.643516436472473e-01 4.91895e-12 2.50817e-10 2 2.164031877977695e+00 2.164031877969818e+00 7.87681e-12 8.23044e-11 3 -6.471072171000676e+00 -6.471072170930941e+00 6.97353e-11 4.22046e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 1.075050124322467e+00 1.075050124337873e+00 1.54063e-11 4.07693e-10 2 -2.059453164217934e+00 -2.059453164225042e+00 7.10765e-12 1.91314e-10 3 1.877597677497850e+00 1.877597677473011e+00 2.48392e-11 2.38719e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 6.179467009346385e-01 6.179467009300672e-01 4.57134e-12 3.00412e-10 2 7.915333656311220e-02 7.915333657882756e-02 1.57154e-11 8.88979e-11 3 1.122922992465480e+00 1.122922992457150e+00 8.33000e-12 1.62179e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 -2.960314511565239e-01 -2.960314511496694e-01 6.85446e-12 6.30081e-11 2 -3.987991680289444e-01 -3.987991680266736e-01 2.27074e-12 5.32092e-11 3 8.559957396128867e-01 8.559957396080204e-01 4.86622e-12 5.03949e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -2.634534353787514e+00 -2.634534353791395e+00 3.88134e-12 1.04665e-09 2 3.314899181384159e+00 3.314899181392123e+00 7.96430e-12 2.00644e-11 3 -1.231538878445471e+00 -1.231538878424543e+00 2.09286e-11 1.50386e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 7.285112863236125e-01 7.285112863546352e-01 3.10227e-11 3.52771e-11 2 -1.834510617102765e+00 -1.834510617071257e+00 3.15084e-11 1.73115e-10 3 1.018383406544910e-01 1.018383406273839e-01 2.71071e-11 1.98786e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 1.313467316664040e-01 1.313467317026542e-01 3.62501e-11 9.87927e-11 2 5.389877093379492e-01 5.389877093189874e-01 1.89617e-11 1.63348e-10 3 1.131013216480754e+00 1.131013216499296e+00 1.85425e-11 1.97629e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.225346179286471e-01 1.225346178922050e-01 3.64421e-11 6.89865e-10 2 1.040594228454384e+00 1.040594228456630e+00 2.24554e-12 1.45984e-10 3 1.732572550782556e+00 1.732572550891079e+00 1.08524e-10 2.66792e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 1.267677652928380e+00 1.267677652964767e+00 3.63867e-11 4.71008e-10 2 1.050546420664132e+00 1.050546420698596e+00 3.44642e-11 1.24874e-10 3 -6.621207934608672e-01 -6.621207934696822e-01 8.81506e-12 5.03424e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 2.654089632953468e-01 2.654089632942643e-01 1.08247e-12 1.03969e-11 2 1.699909179452206e-01 1.699909179451164e-01 1.04194e-13 3.25845e-10 3 -1.375365219934347e+00 -1.375365219974324e+00 3.99776e-11 5.25901e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.192335204917093e+00 -1.192335204844383e+00 7.27098e-11 5.48547e-10 2 -4.915294925455493e-01 -4.915294924991024e-01 4.64470e-11 5.39791e-10 3 -1.426943652370219e+00 -1.426943652290237e+00 7.99818e-11 2.37988e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.520195139345887e+00 1.520195139331004e+00 1.48832e-11 1.50875e-11 2 -3.370716380889851e+00 -3.370716380897590e+00 7.73870e-12 2.24052e-10 3 2.404161653545831e+00 2.404161653550531e+00 4.69980e-12 1.43220e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -9.850102380680367e-02 -9.850102379380973e-02 1.29939e-11 2.97029e-11 2 4.846863050129494e-01 4.846863050097364e-01 3.21299e-12 1.29066e-09 3 1.832053479478934e-01 1.832053480033311e-01 5.54377e-11 1.29407e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 9.216228073097056e-01 9.216228073088160e-01 8.89622e-13 3.07076e-10 2 -1.648388068708208e+00 -1.648388068674572e+00 3.36369e-11 2.37849e-10 3 -1.005313767748703e+00 -1.005313767744532e+00 4.17089e-12 1.56872e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.682197045124914e+00 -2.682197045133435e+00 8.52163e-12 4.20419e-10 2 7.897335761833520e-02 7.897335763252027e-02 1.41851e-11 2.17352e-10 3 3.290635134477443e+00 3.290635134554091e+00 7.66476e-11 4.34416e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 2.593794912660968e+00 2.593794912667782e+00 6.81410e-12 3.11745e-10 2 -1.119039149257345e+00 -1.119039149228624e+00 2.87215e-11 7.04200e-10 3 1.468973034549896e+00 1.468973034540518e+00 9.37828e-12 3.15621e-11 ----------------------------------------------------------------------------------------------------- 27 H 1 -1.382433521363294e+00 -1.382433521319135e+00 4.41593e-11 7.43392e-11 2 5.250961513174258e-01 5.250961513398125e-01 2.23866e-11 1.26958e-10 3 -1.863883919837295e+00 -1.863883919802203e+00 3.50917e-11 3.63302e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 7.420706635581253e-02 7.420706636142491e-02 5.61237e-12 1.32972e-10 2 -9.944246635019214e-01 -9.944246634959070e-01 6.01441e-12 1.74857e-10 3 -2.325620843451365e+00 -2.325620843449141e+00 2.22400e-12 5.95395e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 -1.097630904758077e-01 -1.097630904784944e-01 2.68673e-12 1.77445e-10 2 2.624886164649570e+00 2.624886164647516e+00 2.05480e-12 6.85268e-09 * 3 -4.873808622612161e-01 -4.873808622764685e-01 1.52524e-11 2.03193e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -9.707706374081920e-01 -9.707706374310451e-01 2.28531e-11 1.15544e-10 2 3.817955077893383e-02 3.817955078726028e-02 8.32646e-12 7.00727e-11 3 -4.405030247494238e-01 -4.405030247453015e-01 4.12237e-12 1.34597e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.095785192482943e+00 -1.095785192477635e+00 5.30798e-12 6.93180e-10 2 -5.586651144231449e-01 -5.586651144236237e-01 4.78728e-13 4.07583e-11 3 -3.994381703622950e-01 -3.994381703713507e-01 9.05565e-12 1.63467e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 8.926447756101232e-01 8.926447756161364e-01 6.01319e-12 1.07542e-10 2 -1.087030132871150e+00 -1.087030132885638e+00 1.44880e-11 8.94755e-10 3 -2.461669613706531e+00 -2.461669613708765e+00 2.23421e-12 6.11269e-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 = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 3.02599e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.19947e-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 1.19947e-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.