!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ShimLeeFleury_2011_VH__MO_072444764353_000 Supported species : H V 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 = H | a0 = 3.3242931365966797 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 9.427031078034884e-02 9.427031078005131e-02 2.97526e-13 7.32911e-12 2 1.801202996043742e-01 1.801202996029209e-01 1.45325e-12 1.98100e-12 3 1.853760692220082e-01 1.853760692215489e-01 4.59272e-13 1.31483e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 1.599969833105301e-01 1.599969833040885e-01 6.44165e-12 6.25834e-11 2 -2.985558837533961e-01 -2.985558837664547e-01 1.30586e-11 3.29260e-11 3 3.349268060283810e-02 3.349268060124014e-02 1.59796e-12 2.99175e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 -1.614434274150169e-01 -1.614434274201752e-01 5.15835e-12 2.69933e-10 * 2 2.405183704334739e-01 2.405183704320616e-01 1.41234e-12 1.60696e-11 3 1.473151407550643e-01 1.473151407514627e-01 3.60154e-12 4.36864e-10 * ----------------------------------------------------------------------------------------------------- 4 H 1 1.907045828513655e-01 1.907045828490085e-01 2.35700e-12 3.11241e-11 2 -1.707738359224062e-01 -1.707738359241961e-01 1.78996e-12 2.03672e-11 3 -1.431691472494934e-01 -1.431691472475006e-01 1.99282e-12 5.96564e-12 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.449345019937825e-01 -1.449345019945343e-01 7.51732e-13 4.07986e-10 * 2 2.798585526406923e-01 2.798585526402614e-01 4.30822e-13 1.23609e-10 3 -2.711701651466671e-02 -2.711701651501876e-02 3.52052e-13 1.49973e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -7.910924468782479e-02 -7.910924468575321e-02 2.07158e-12 6.78146e-12 2 -1.156353609974698e-01 -1.156353609955432e-01 1.92661e-12 5.09943e-12 3 7.086195256521682e-02 7.086195257160464e-02 6.38782e-12 6.94317e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -5.721908369052811e-02 -5.721908368954200e-02 9.86107e-13 6.07927e-12 2 5.660428408256165e-01 5.660428408288924e-01 3.27594e-12 7.92511e-12 3 5.601502609099671e-01 5.601502609211850e-01 1.12179e-11 2.44903e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 1.773912498213803e-01 1.773912498275174e-01 6.13712e-12 7.82238e-12 2 3.990048633338969e-02 3.990048633499745e-02 1.60776e-12 2.63525e-11 3 1.120381394490285e-01 1.120381394426624e-01 6.36617e-12 8.91014e-12 ----------------------------------------------------------------------------------------------------- 9 H 1 1.481524338703978e-01 1.481524338682694e-01 2.12844e-12 1.37632e-11 2 2.594286090909764e-01 2.594286090904213e-01 5.55056e-13 1.87056e-11 3 2.253917740017163e-01 2.253917740030777e-01 1.36141e-12 2.53173e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.278663134567650e-01 -1.278663134558281e-01 9.36945e-13 1.82745e-11 2 -1.114203714273381e-01 -1.114203714293052e-01 1.96709e-12 1.86623e-11 3 2.052170685128140e-01 2.052170685062198e-01 6.59420e-12 4.22737e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -3.747693057832180e-01 -3.747693057783846e-01 4.83347e-12 3.63845e-11 2 7.934010698898329e-02 7.934010698270288e-02 6.28041e-12 4.48095e-11 3 -2.439798834770317e-02 -2.439798835044301e-02 2.73984e-12 2.84783e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 1.441013693642794e-01 1.441013693733403e-01 9.06097e-12 2.57158e-12 2 -1.995284542539511e-01 -1.995284542540643e-01 1.13132e-13 1.00172e-11 3 -1.301050238262987e-01 -1.301050238238850e-01 2.41371e-12 1.15182e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 4.969817736203284e-01 4.969817736202055e-01 1.22957e-13 1.36887e-11 2 3.749497649574499e-01 3.749497649571398e-01 3.10085e-13 2.68632e-11 3 4.710896852226011e-01 4.710896852221040e-01 4.97047e-13 3.25696e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.090542169362417e-01 -1.090542169388880e-01 2.64631e-12 3.29688e-11 2 -1.736010599868198e-01 -1.736010599836750e-01 3.14476e-12 9.32007e-12 3 9.081928444549631e-02 9.081928444512292e-02 3.73382e-13 9.15433e-12 ----------------------------------------------------------------------------------------------------- 15 H 1 -3.984538455881378e-01 -3.984538455939835e-01 5.84571e-12 2.99527e-11 2 3.138752225154954e-02 3.138752224995679e-02 1.59275e-12 1.04786e-10 3 -2.809145654424958e-01 -2.809145654495391e-01 7.04331e-12 3.38252e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.873142164089202e-01 -1.873142164074144e-01 1.50574e-12 5.32670e-07 * 2 -3.904120953930130e-01 -3.904120953942757e-01 1.26266e-12 1.72775e-10 * 3 -2.861260860871854e-01 -2.861260860911963e-01 4.01096e-12 4.12720e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 2.421835576430629e-01 2.421835576421870e-01 8.75883e-13 2.04815e-11 2 1.123433053771870e-01 1.123433053760530e-01 1.13401e-12 1.71888e-11 3 1.748523370026184e-01 1.748523370009634e-01 1.65498e-12 5.95654e-12 ----------------------------------------------------------------------------------------------------- 18 H 1 -7.321321053580733e-02 -7.321321053861972e-02 2.81239e-12 6.66282e-11 2 -3.000389658894547e-01 -3.000389658892957e-01 1.58984e-13 6.96245e-11 3 -1.973941077993209e-01 -1.973941077892442e-01 1.00767e-11 1.87040e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -2.054733552853999e-01 -2.054733552927722e-01 7.37227e-12 3.34478e-11 2 1.437836106885255e-01 1.437836106871453e-01 1.38017e-12 1.56188e-11 3 -1.200473452028652e-01 -1.200473452009831e-01 1.88208e-12 4.91276e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 9.270183683735045e-02 9.270183683936009e-02 2.00964e-12 7.64236e-12 2 -2.220307860123076e-01 -2.220307860117872e-01 5.20417e-13 9.62197e-12 3 -1.071266638262062e-01 -1.071266638222995e-01 3.90668e-12 4.56806e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 2.233434614258131e-01 2.233434614299638e-01 4.15074e-12 5.28574e-11 2 1.545655672990131e-01 1.545655672983110e-01 7.02161e-13 8.70479e-12 3 1.167464614465298e-02 1.167464615028622e-02 5.63324e-12 1.73874e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.776173160906319e-01 -1.776173160912438e-01 6.11927e-13 1.03054e-11 2 -5.269514637893454e-01 -5.269514637910986e-01 1.75315e-12 9.74376e-12 3 -4.363447436048987e-01 -4.363447436035904e-01 1.30829e-12 2.71667e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.275678811575234e-01 -1.275678811579814e-01 4.57967e-13 1.06077e-11 2 7.386023880347696e-02 7.386023880938962e-02 5.91266e-12 1.53821e-12 3 -1.352215665488818e-01 -1.352215665480769e-01 8.04912e-13 3.86130e-12 ----------------------------------------------------------------------------------------------------- 24 H 1 9.960939236067785e-02 9.960939236358990e-02 2.91205e-12 4.02540e-11 2 -1.048840458983219e-01 -1.048840459003781e-01 2.05620e-12 2.70731e-11 3 -5.712142447848969e-02 -5.712142447813682e-02 3.52871e-13 1.41581e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 1.699357609655647e-01 1.699357609635135e-01 2.05125e-12 1.30570e-11 2 2.343060083318465e-01 2.343060083283385e-01 3.50797e-12 5.07896e-10 * 3 -9.021347979994242e-02 -9.021347979647289e-02 3.46953e-12 3.23202e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 1.083488316643239e-01 1.083488316655962e-01 1.27225e-12 2.49969e-10 * 2 -1.871588067609004e-01 -1.871588067612662e-01 3.65791e-13 1.88597e-10 * 3 1.764687877167985e-01 1.764687877157390e-01 1.05951e-12 8.45252e-12 ----------------------------------------------------------------------------------------------------- 27 H 1 -3.802527557900485e-01 -3.802527557885224e-01 1.52611e-12 7.13974e-11 2 6.537940376527546e-01 6.537940376527269e-01 2.76446e-14 3.46567e-11 3 -1.462747055301576e-01 -1.462747055350875e-01 4.92992e-12 1.63146e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 4.885980168370410e-01 4.885980168400870e-01 3.04601e-12 1.18607e-11 2 -5.174299211872675e-01 -5.174299211880301e-01 7.62612e-13 1.26034e-11 3 -5.850292305045530e-03 -5.850292303897983e-03 1.14755e-12 1.77270e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 1.831338443086694e-01 1.831338443062181e-01 2.45129e-12 1.55150e-11 2 8.633251688205294e-02 8.633251688652083e-02 4.46788e-12 2.38647e-11 3 2.598438538657763e-02 2.598438539328313e-02 6.70551e-12 2.84725e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -6.407731329269881e-02 -6.407731329160288e-02 1.09593e-12 3.25426e-11 2 -1.990643486136330e-01 -1.990643486176063e-01 3.97324e-12 3.95182e-11 3 3.244405511884438e-02 3.244405512476288e-02 5.91850e-12 2.06747e-10 * ----------------------------------------------------------------------------------------------------- 31 H 1 -2.434855243097808e-01 -2.434855243102953e-01 5.14533e-13 4.74086e-10 * 2 1.766672987244761e-01 1.766672987247018e-01 2.25708e-13 6.40071e-13 3 -1.930640698107934e-01 -1.930640698111142e-01 3.20827e-13 4.42174e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.076018932388079e-01 -1.076018932367053e-01 2.10255e-12 1.07232e-11 2 -1.697137370002136e-01 -1.697137370042278e-01 4.01418e-12 2.58524e-12 3 -1.426880406817982e-01 -1.426880406859520e-01 4.15371e-12 1.12275e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 4.82519e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = V | a0 = 3.827533721923828 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 4.152331810976895e-01 4.152331810996471e-01 1.95766e-12 7.28295e-11 2 3.625914389494010e-01 3.625914389508748e-01 1.47377e-12 1.97376e-10 3 3.909774489270482e-01 3.909774489525920e-01 2.55437e-11 1.28034e-10 ----------------------------------------------------------------------------------------------------- 2 V 1 3.725066950969428e-01 3.725066950872035e-01 9.73938e-12 3.74431e-10 2 -3.541395763147919e-01 -3.541395763115361e-01 3.25573e-12 7.45290e-11 3 9.910336475237859e-02 9.910336475942519e-02 7.04660e-12 5.30383e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -1.577121809384152e-01 -1.577121809542181e-01 1.58029e-11 6.86356e-11 2 6.580049114351392e-01 6.580049114203036e-01 1.48356e-11 2.60176e-10 3 -2.478168187055340e-01 -2.478168187214303e-01 1.58964e-11 4.18776e-11 ----------------------------------------------------------------------------------------------------- 4 V 1 -8.640707255688544e-02 -8.640707254718805e-02 9.69740e-12 1.51651e-10 2 1.177335270097257e-01 1.177335270137779e-01 4.05219e-12 4.07486e-11 3 -2.673346716932327e-01 -2.673346716746642e-01 1.85685e-11 3.53468e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 1.356655445819398e-01 1.356655445772915e-01 4.64828e-12 1.79030e-11 2 7.301167078341027e-01 7.301167078219505e-01 1.21522e-11 1.27795e-10 3 6.999528398319764e-01 6.999528398127306e-01 1.92458e-11 7.84488e-11 ----------------------------------------------------------------------------------------------------- 6 V 1 -8.291200884261568e-01 -8.291200883987423e-01 2.74145e-11 6.80174e-11 2 5.243856643754599e-02 5.243856645192621e-02 1.43802e-11 7.42735e-11 3 9.172005136502008e-01 9.172005136573111e-01 7.11031e-12 4.44677e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 -6.095004279397339e-01 -6.095004279384416e-01 1.29230e-12 3.67845e-11 2 6.964824703488854e-01 6.964824703495146e-01 6.29163e-13 1.98333e-10 3 -2.151062147095043e-01 -2.151062146996577e-01 9.84657e-12 4.29404e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 3.058031369500372e-01 3.058031369408075e-01 9.22967e-12 1.65393e-10 2 3.389105942176425e-01 3.389105942132197e-01 4.42280e-12 1.45274e-11 3 -6.000026530000179e-01 -6.000026529790680e-01 2.09499e-11 6.45052e-11 ----------------------------------------------------------------------------------------------------- 9 V 1 4.729189937209843e-01 4.729189937385178e-01 1.75335e-11 8.38322e-11 2 1.460342536936911e-01 1.460342537115578e-01 1.78667e-11 1.99598e-11 3 3.760822717533429e-01 3.760822717398284e-01 1.35145e-11 5.59798e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 1.867725318427614e-01 1.867725318269325e-01 1.58290e-11 1.07139e-10 2 -5.226984678170545e-01 -5.226984678188253e-01 1.77081e-12 1.98451e-10 3 4.848324392982870e-01 4.848324392962706e-01 2.01639e-12 4.02419e-11 ----------------------------------------------------------------------------------------------------- 11 V 1 7.557385747936323e-01 7.557385747973711e-01 3.73879e-12 3.16319e-10 2 -4.741951010781536e-01 -4.741951010940218e-01 1.58682e-11 8.66723e-11 3 5.046942747678990e-01 5.046942747740374e-01 6.13842e-12 9.72393e-11 ----------------------------------------------------------------------------------------------------- 12 V 1 -7.754961617441618e-02 -7.754961617463267e-02 2.16493e-13 8.01466e-11 2 1.459021572769957e-01 1.459021572772607e-01 2.64927e-13 1.00385e-10 3 -1.331103119252094e-01 -1.331103119342300e-01 9.02062e-12 3.79742e-10 ----------------------------------------------------------------------------------------------------- 13 V 1 3.662853972303668e-01 3.662853972300433e-01 3.23463e-13 1.27668e-10 2 2.169399278517632e-01 2.169399278658560e-01 1.40929e-11 1.55815e-10 3 1.043076170734597e+00 1.043076170740440e+00 5.84288e-12 4.85390e-13 ----------------------------------------------------------------------------------------------------- 14 V 1 -6.740706949207795e-01 -6.740706948852783e-01 3.55013e-11 1.06608e-10 2 -7.163498957675420e-01 -7.163498957480327e-01 1.95094e-11 7.19810e-11 3 8.190066262802482e-01 8.190066262823094e-01 2.06113e-12 5.45142e-10 ----------------------------------------------------------------------------------------------------- 15 V 1 -1.244189057557860e+00 -1.244189057549533e+00 8.32645e-12 4.69027e-11 2 2.802973199496121e-01 2.802973199377364e-01 1.18757e-11 8.35814e-11 3 -3.222435159138574e-01 -3.222435158918345e-01 2.20229e-11 8.65861e-11 ----------------------------------------------------------------------------------------------------- 16 V 1 2.548669242296663e-01 2.548669242056394e-01 2.40269e-11 2.21136e-10 2 -9.460083591323247e-01 -9.460083591198412e-01 1.24836e-11 7.11442e-11 3 -2.324174368954668e-01 -2.324174369031099e-01 7.64311e-12 6.43451e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 1.893067678812965e-01 1.893067678791652e-01 2.13130e-12 4.40341e-11 2 -5.852061821828999e-02 -5.852061822648083e-02 8.19084e-12 4.78698e-11 3 3.535861887320184e-01 3.535861887338582e-01 1.83981e-12 8.78578e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 9.806015408061924e-01 9.806015408030534e-01 3.13904e-12 7.06363e-11 2 2.655020970839622e-01 2.655020970817291e-01 2.23310e-12 1.94659e-10 3 -3.848062502408959e-01 -3.848062502505294e-01 9.63352e-12 1.58695e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -1.314708696649402e-01 -1.314708696638555e-01 1.08472e-12 6.00319e-11 2 5.002639374988993e-01 5.002639375038730e-01 4.97369e-12 1.02004e-10 3 -4.710022782126358e-01 -4.710022782119591e-01 6.76736e-13 5.36365e-11 ----------------------------------------------------------------------------------------------------- 20 V 1 3.522665875881591e-01 3.522665875863114e-01 1.84774e-12 5.15275e-10 2 -2.596693582300557e-01 -2.596693582317471e-01 1.69142e-12 8.19382e-11 3 -2.852202772497620e-01 -2.852202772200425e-01 2.97195e-11 8.54731e-11 ----------------------------------------------------------------------------------------------------- 21 V 1 -1.249243504031800e-01 -1.249243503380427e-01 6.51373e-11 3.45842e-10 2 2.526878181116431e-01 2.526878181585090e-01 4.68658e-11 6.71181e-11 3 1.735674558906288e-01 1.735674559332492e-01 4.26205e-11 7.83343e-10 * ----------------------------------------------------------------------------------------------------- 22 V 1 -1.663417779860953e-01 -1.663417779867803e-01 6.85008e-13 6.23672e-11 2 -3.524929229166188e-01 -3.524929229167126e-01 9.38138e-14 2.80002e-10 3 2.430150923681163e-01 2.430150923591939e-01 8.92242e-12 8.14660e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 -2.715691381628549e-01 -2.715691381578725e-01 4.98235e-12 8.17317e-11 2 4.275038516486425e-01 4.275038516386627e-01 9.97974e-12 1.38765e-10 3 -4.425918161346125e-01 -4.425918161316170e-01 2.99549e-12 4.14973e-11 ----------------------------------------------------------------------------------------------------- 24 V 1 -1.363864387169541e-01 -1.363864387214664e-01 4.51231e-12 1.00663e-10 2 1.490401905007918e-01 1.490401904974112e-01 3.38063e-12 9.56084e-11 3 -4.845179112325369e-01 -4.845179112112686e-01 2.12683e-11 1.19663e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 4.951955853079714e-01 4.951955853026496e-01 5.32180e-12 1.24254e-10 2 1.185500399482594e-01 1.185500399280739e-01 2.01855e-11 4.22638e-11 3 2.112912079613659e-01 2.112912079863097e-01 2.49438e-11 2.23897e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -4.028348605530006e-02 -4.028348605213092e-02 3.16915e-12 5.49861e-11 2 -1.122984808214270e+00 -1.122984808204428e+00 9.84168e-12 1.91870e-10 3 -1.171620755205507e-03 -1.171620729171579e-03 2.60339e-11 1.14197e-10 ----------------------------------------------------------------------------------------------------- 27 V 1 1.094630160053533e-01 1.094630159766103e-01 2.87430e-11 4.71243e-10 2 7.519504894700534e-01 7.519504894739133e-01 3.85991e-12 4.08401e-11 3 4.187753741015605e-02 4.187753741097380e-02 8.17749e-13 4.24453e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 4.771898470629895e-01 4.771898470537964e-01 9.19309e-12 2.24150e-10 2 -3.945911239916404e-01 -3.945911240024658e-01 1.08254e-11 1.97972e-10 3 -4.911928592334629e-01 -4.911928592430679e-01 9.60498e-12 2.97979e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 8.404196105125393e-02 8.404196106572975e-02 1.44758e-11 6.48281e-11 2 1.282742513472137e-01 1.282742513399322e-01 7.28154e-12 5.03274e-11 3 -1.679154954101867e-01 -1.679154954115946e-01 1.40787e-12 1.26786e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -6.980843233676458e-01 -6.980843233643913e-01 3.25451e-12 3.16404e-10 2 -7.382080289633370e-01 -7.382080289846372e-01 2.13002e-11 1.04364e-11 3 -9.146805231638970e-02 -9.146805231443647e-02 1.95323e-12 2.40752e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -7.994527118232443e-01 -7.994527118766358e-01 5.33915e-11 7.21682e-11 2 1.583111446954852e-01 1.583111446760503e-01 1.94349e-11 3.70686e-11 3 -7.050565707295195e-01 -7.050565707102359e-01 1.92837e-11 3.39983e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 9.320594944722453e-02 9.320594942744331e-02 1.97812e-11 9.70183e-11 2 -5.576774346653764e-01 -5.576774346713994e-01 6.02296e-12 6.18382e-11 3 -8.152886780002333e-01 -8.152886780121938e-01 1.19605e-11 1.03490e-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 = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 2.22204e-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 = H V | a0 = 3.226678579585132 | (Configuration in file "config-HV.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 -1.104920184202991e+00 -1.104920184203716e+00 7.25642e-13 6.72353e-11 2 4.068425150616892e-02 4.068425149435643e-02 1.18125e-11 1.05070e-09 3 1.616287159371031e-01 1.616287159056824e-01 3.14207e-11 5.34265e-10 ----------------------------------------------------------------------------------------------------- 2 V 1 2.280660315728431e+00 2.280660315758896e+00 3.04654e-11 5.68998e-11 2 1.079796844329178e+00 1.079796844348377e+00 1.91989e-11 3.43568e-09 * 3 6.860912653017811e-01 6.860912653244838e-01 2.27027e-11 1.00988e-09 ----------------------------------------------------------------------------------------------------- 3 V 1 1.227864361525141e+00 1.227864361559096e+00 3.39548e-11 1.45890e-10 2 7.915963428693133e-02 7.915963428811285e-02 1.18151e-12 8.00757e-11 3 -5.748686157103380e-01 -5.748686157629884e-01 5.26504e-11 2.64360e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 5.596482052476122e-01 5.596482052244600e-01 2.31521e-11 2.37961e-10 2 -9.490944888970044e-01 -9.490944889073711e-01 1.03667e-11 2.07634e-11 3 -7.877239997453480e-01 -7.877239997938885e-01 4.85405e-11 1.35076e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.240359921001240e+00 -1.240359921011466e+00 1.02267e-11 1.18553e-10 2 -1.180347641222508e+00 -1.180347641202456e+00 2.00522e-11 1.49742e-11 3 1.287132905340319e-01 1.287132904618636e-01 7.21683e-11 1.30173e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 9.480902656533221e-01 9.480902656474033e-01 5.91882e-12 7.74430e-10 2 8.760957175593703e-01 8.760957175911728e-01 3.18024e-11 9.48752e-11 3 2.045719085040120e+00 2.045719085032644e+00 7.47669e-12 2.64611e-09 * ----------------------------------------------------------------------------------------------------- 7 V 1 -2.035614411626680e+00 -2.035614411660904e+00 3.42242e-11 2.66914e-10 2 2.633409572050265e+00 2.633409572076760e+00 2.64944e-11 5.08074e-10 3 4.654998169112022e-01 4.654998168470970e-01 6.41052e-11 3.08697e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -8.193736480088443e-01 -8.193736479955623e-01 1.32819e-11 2.86094e-10 2 1.443519171061027e-02 1.443519167734986e-02 3.32604e-11 6.94305e-10 3 1.600766312264764e+00 1.600766312308854e+00 4.40901e-11 4.26915e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 1.033169408867971e+00 1.033169408888008e+00 2.00375e-11 5.89948e-10 2 3.621073387074240e-01 3.621073386793092e-01 2.81148e-11 5.02021e-11 3 6.329358437078583e-01 6.329358437720353e-01 6.41770e-11 4.68089e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -2.465827939416446e+00 -2.465827939422132e+00 5.68523e-12 1.70196e-09 2 -1.189495964615672e+00 -1.189495964630400e+00 1.47278e-11 1.14817e-10 3 1.453731714022779e+00 1.453731714063750e+00 4.09712e-11 2.76347e-09 * ----------------------------------------------------------------------------------------------------- 11 V 1 3.763697126146782e+00 3.763697126129367e+00 1.74158e-11 3.02160e-10 2 5.287318687775826e-01 5.287318687612802e-01 1.63024e-11 9.60498e-11 3 2.675146194993649e-01 2.675146195578073e-01 5.84424e-11 8.71386e-11 ----------------------------------------------------------------------------------------------------- 12 V 1 4.367501323108143e-01 4.367501323006120e-01 1.02023e-11 1.45578e-10 2 9.818890241326004e-01 9.818890239996173e-01 1.32983e-10 1.18086e-10 3 -2.215771355374460e-01 -2.215771355662397e-01 2.87937e-11 5.35870e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 -4.537087103984844e-01 -4.537087104286603e-01 3.01759e-11 1.72336e-10 2 -4.918825908464228e-01 -4.918825908637595e-01 1.73366e-11 1.51488e-10 3 6.506677861980458e-01 6.506677861965436e-01 1.50213e-12 1.36234e-10 ----------------------------------------------------------------------------------------------------- 14 V 1 -1.233978433713992e+00 -1.233978433784500e+00 7.05078e-11 3.05329e-11 2 -2.156055013164102e+00 -2.156055013156229e+00 7.87281e-12 1.36224e-11 3 2.256559843429998e+00 2.256559843467330e+00 3.73310e-11 8.56772e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 -2.894233926901608e+00 -2.894233926905527e+00 3.91909e-12 2.16553e-10 2 2.558976699158193e-01 2.558976699299056e-01 1.40863e-11 4.41743e-11 3 -1.886746728984124e-01 -1.886746729310077e-01 3.25952e-11 1.20760e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 7.784554348196777e-01 7.784554348292170e-01 9.53926e-12 9.66515e-10 2 -1.225191685997371e+00 -1.225191686025019e+00 2.76477e-11 2.76963e-10 3 -7.429207745824538e-01 -7.429207746131568e-01 3.07030e-11 1.20046e-10 ----------------------------------------------------------------------------------------------------- 17 V 1 2.668965504077924e-01 2.668965503916483e-01 1.61441e-11 1.63414e-10 2 1.757427373437623e-01 1.757427373418354e-01 1.92682e-12 3.13268e-11 3 -4.432303117503768e-02 -4.432303118978321e-02 1.47455e-11 6.31807e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 2.691792033745805e+00 2.691792033771498e+00 2.56928e-11 3.89303e-10 2 2.487520159660024e-01 2.487520159086960e-01 5.73064e-11 3.48282e-10 3 -1.303536118683343e+00 -1.303536118611908e+00 7.14346e-11 2.03548e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -7.358667149138093e-01 -7.358667149863775e-01 7.25682e-11 3.94898e-10 2 7.406313901185837e-01 7.406313901200388e-01 1.45506e-12 1.78553e-10 3 -1.700735221316512e+00 -1.700735221308984e+00 7.52842e-12 1.42754e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 -1.310303943998077e+00 -1.310303944024658e+00 2.65812e-11 1.13050e-10 2 -9.229329583340560e-01 -9.229329583355483e-01 1.49236e-12 4.15580e-10 3 5.982552257992825e-01 5.982552258144558e-01 1.51733e-11 8.80487e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 3.186869667002711e+00 3.186869666974532e+00 2.81792e-11 1.21464e-09 2 1.870135726176351e+00 1.870135726200299e+00 2.39482e-11 1.03761e-10 3 1.542327697419799e+00 1.542327697421702e+00 1.90292e-12 2.96277e-09 * ----------------------------------------------------------------------------------------------------- 22 H 1 -2.131561458369676e-01 -2.131561458757205e-01 3.87529e-11 1.05013e-09 2 -4.992040657727350e-01 -4.992040657854143e-01 1.26793e-11 2.37907e-11 3 -2.257010930656069e+00 -2.257010930648629e+00 7.43983e-12 1.63089e-09 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.484428294544912e+00 -1.484428294536321e+00 8.59068e-12 1.37392e-10 2 -7.942976920147886e-01 -7.942976919560468e-01 5.87418e-11 4.20111e-10 3 -1.716673292655555e+00 -1.716673292700459e+00 4.49034e-11 1.00566e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 -2.328015843903910e+00 -2.328015843914740e+00 1.08296e-11 5.47525e-10 2 -1.233671873210129e-01 -1.233671873546472e-01 3.36343e-11 1.11387e-09 3 -1.594992298360942e+00 -1.594992298408309e+00 4.73670e-11 5.17572e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -4.561112969435964e-01 -4.561112969043208e-01 3.92755e-11 3.14219e-10 2 -1.191342600433676e+00 -1.191342600291120e+00 1.42556e-10 9.41685e-11 3 1.352221752505267e-01 1.352221751536258e-01 9.69008e-11 5.47645e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -2.690593445716342e-01 -2.690593445413162e-01 3.03180e-11 5.65007e-10 2 6.815999695573208e-01 6.815999695511502e-01 6.17062e-12 5.46105e-11 3 -6.564991283119852e-01 -6.564991283561036e-01 4.41184e-11 1.26195e-09 ----------------------------------------------------------------------------------------------------- 27 V 1 3.371903867172420e+00 3.371903867210563e+00 3.81424e-11 2.99204e-10 2 4.232547971460236e+00 4.232547971569042e+00 1.08805e-10 8.01937e-10 3 1.321162097797410e+00 1.321162097790753e+00 6.65668e-12 3.13490e-10 ----------------------------------------------------------------------------------------------------- 28 V 1 1.588603553062060e+00 1.588603553066215e+00 4.15534e-12 5.81735e-11 2 -1.678850167405910e+00 -1.678850167413303e+00 7.39342e-12 2.23782e-10 3 -1.092213412429565e+00 -1.092213412416090e+00 1.34750e-11 1.41016e-09 ----------------------------------------------------------------------------------------------------- 29 H 1 -1.777779362210647e+00 -1.777779362228154e+00 1.75069e-11 2.64814e-09 * 2 5.131705559495606e-01 5.131705559581941e-01 8.63343e-12 2.33759e-09 * 3 4.212847155255797e-02 4.212847154889809e-02 3.65988e-12 3.56551e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -1.121260614093014e+00 -1.121260614042649e+00 5.03650e-11 1.95236e-09 2 -6.630257178109689e-01 -6.630257178051669e-01 5.80191e-12 1.82491e-09 3 3.848683515531437e-01 3.848683515633282e-01 1.01845e-11 2.86405e-09 * ----------------------------------------------------------------------------------------------------- 31 H 1 -9.098570977643956e-01 -9.098570977453495e-01 1.90461e-11 2.85221e-10 2 1.927632836057139e+00 1.927632836057116e+00 2.28706e-14 7.75462e-11 3 4.232504558163867e-01 4.232504558137979e-01 2.58882e-12 4.91267e-11 ----------------------------------------------------------------------------------------------------- 32 V 1 7.194549123607125e-01 7.194549123556632e-01 5.04929e-12 2.57445e-10 2 -4.177332541768679e+00 -4.177332541779263e+00 1.05844e-11 1.21392e-09 3 -1.915294135973148e+00 -1.915294135927833e+00 4.53144e-11 3.17735e-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 = 8, direction = 2: |F_model - F_numer| error = ----------------------- = 2.30412e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.22204e-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 2.22204e-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.